7941 lines
535 KiB
Plaintext
7941 lines
535 KiB
Plaintext
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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/42179/Gau-58820.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 58821.
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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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31-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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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 Sun Mar 31 23:33:48 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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H 1 OH
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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 Sun Mar 31 23:33:48 2019, MaxMem= 33554432 cpu: 0.0
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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 Sun Mar 31 23:33:48 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 57 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
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0.6142000000D+05 0.1555184099D-03
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0.9199000000D+04 0.1184405834D-02
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0.2091000000D+04 0.6248769097D-02
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0.5909000000D+03 0.2559127665D-01
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0.1923000000D+03 0.8775669353D-01
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0.6932000000D+02 0.2307291002D+00
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0.2697000000D+02 0.4428043050D+00
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0.1110000000D+02 0.3336804620D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368
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0.9199000000D+04 -0.7858278867D-05
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0.5909000000D+03 -0.4745929019D-03
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0.1923000000D+03 -0.2159162994D-02
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0.6932000000D+02 -0.2375420471D-01
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0.2697000000D+02 -0.1019215293D+00
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0.1110000000D+02 -0.4532285868D+00
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0.4682000000D+01 -0.4847930118D+00
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368
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0.1428000000D+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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0.5547000000D+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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0.2067000000D+00 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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0.6342000000D+02 0.3132750252D-01
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0.1466000000D+02 0.2166542485D+00
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0.4459000000D+01 0.8352428422D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.224575418368
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0.1531000000D+01 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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0.5302000000D+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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0.1750000000D+00 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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0.3775000000D+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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0.1300000000D+01 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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0.4440000000D+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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0.2666000000D+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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0.8590000000D+00 0.1000000000D+01
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Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.224575418368
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0.1846000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 1.429920183864 -0.898301673472
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 1.429920183864 -0.898301673472
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 1.429920183864 -0.898301673472
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 1.429920183864 -0.898301673472
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 1.429920183864 -0.898301673472
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 1.429920183864 -0.898301673472
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 1.429920183864 -0.898301673472
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 1.429920183864 -0.898301673472
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 1.429920183864 -0.898301673472
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 1.429920183864 -0.898301673472
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 86 - 86 0.000000000000 -1.429920183864 -0.898301673472
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 27 S 1 bf 87 - 87 0.000000000000 -1.429920183864 -0.898301673472
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 88 - 88 0.000000000000 -1.429920183864 -0.898301673472
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 89 - 89 0.000000000000 -1.429920183864 -0.898301673472
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 90 - 92 0.000000000000 -1.429920183864 -0.898301673472
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 93 - 95 0.000000000000 -1.429920183864 -0.898301673472
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 96 - 98 0.000000000000 -1.429920183864 -0.898301673472
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 99 - 103 0.000000000000 -1.429920183864 -0.898301673472
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 104 - 108 0.000000000000 -1.429920183864 -0.898301673472
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0.6620000000D+00 0.1000000000D+01
|
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Atom H3 Shell 35 F 1 bf 109 - 115 0.000000000000 -1.429920183864 -0.898301673472
|
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0.1397000000D+01 0.1000000000D+01
|
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There are 54 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 40 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 42 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 23 symmetry adapted basis functions of B1 symmetry.
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There are 33 symmetry adapted basis functions of B2 symmetry.
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115 basis functions, 163 primitive gaussians, 140 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 Sun Mar 31 23:33:48 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
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= 115 RedAO= T EigKep= 6.20D-04 NBF= 42 17 23 33
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 23 33
|
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|
Leave Link 302 at Sun Mar 31 23:33:49 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Sun Mar 31 23:33:49 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
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|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
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|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
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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= -76.1589597179466
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
|
||
|
(A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
|
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(B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A2)
|
||
|
(B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
|
||
|
(A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2)
|
||
|
(A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2)
|
||
|
(B2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B1)
|
||
|
(A1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2)
|
||
|
(B2) (A1) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A1)
|
||
|
(B2) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A2) (A1)
|
||
|
(B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Sun Mar 31 23:33:49 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27968376.
|
||
|
IVT= 79418 IEndB= 79418 NGot= 33554432 MDV= 22209304
|
||
|
LenX= 22209304 LenY= 22189263
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -75.9727716981194
|
||
|
DIIS: error= 6.68D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -75.9727716981194 IErMin= 1 ErrMin= 6.68D-02
|
||
|
ErrMax= 6.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01
|
||
|
IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.508 Goal= None Shift= 0.000
|
||
|
GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.58D-03 MaxDP=5.16D-02 OVMax= 1.26D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -76.0283228391102 Delta-E= -0.055551140991 Rises=F Damp=F
|
||
|
DIIS: error= 4.46D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -76.0283228391102 IErMin= 2 ErrMin= 4.46D-02
|
||
|
ErrMax= 4.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-02 BMatP= 2.26D-01
|
||
|
IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01
|
||
|
Coeff-Com: 0.307D+00 0.693D+00
|
||
|
Coeff-En: 0.181D+00 0.819D+00
|
||
|
Coeff: 0.251D+00 0.749D+00
|
||
|
Gap= 0.653 Goal= None Shift= 0.000
|
||
|
RMSDP=8.95D-04 MaxDP=3.05D-02 DE=-5.56D-02 OVMax= 6.19D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -76.0621306204026 Delta-E= -0.033807781292 Rises=F Damp=F
|
||
|
DIIS: error= 1.17D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -76.0621306204026 IErMin= 3 ErrMin= 1.17D-02
|
||
|
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-03 BMatP= 5.93D-02
|
||
|
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
|
||
|
Coeff-Com: -0.290D-01 0.170D+00 0.859D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.256D-01 0.150D+00 0.875D+00
|
||
|
Gap= 0.621 Goal= None Shift= 0.000
|
||
|
RMSDP=1.67D-04 MaxDP=4.84D-03 DE=-3.38D-02 OVMax= 1.44D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -76.0643557484018 Delta-E= -0.002225127999 Rises=F Damp=F
|
||
|
DIIS: error= 1.23D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -76.0643557484018 IErMin= 4 ErrMin= 1.23D-03
|
||
|
ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 3.66D-03
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
|
||
|
Coeff-Com: 0.586D-02-0.620D-01-0.198D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.579D-02-0.612D-01-0.195D+00 0.125D+01
|
||
|
Gap= 0.624 Goal= None Shift= 0.000
|
||
|
RMSDP=5.13D-05 MaxDP=1.42D-03 DE=-2.23D-03 OVMax= 2.11D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -76.0643842685741 Delta-E= -0.000028520172 Rises=F Damp=F
|
||
|
DIIS: error= 2.40D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -76.0643842685741 IErMin= 5 ErrMin= 2.40D-04
|
||
|
ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 2.66D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
|
||
|
Coeff-Com: 0.366D-03 0.202D-02-0.272D-02-0.253D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.365D-03 0.201D-02-0.271D-02-0.253D+00 0.125D+01
|
||
|
Gap= 0.624 Goal= None Shift= 0.000
|
||
|
RMSDP=1.24D-05 MaxDP=3.60D-04 DE=-2.85D-05 OVMax= 6.80D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -76.0643857954780 Delta-E= -0.000001526904 Rises=F Damp=F
|
||
|
DIIS: error= 3.68D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -76.0643857954780 IErMin= 6 ErrMin= 3.68D-05
|
||
|
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 6.87D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.217D-03 0.125D-02 0.505D-02 0.140D-01-0.287D+00 0.127D+01
|
||
|
Coeff: -0.217D-03 0.125D-02 0.505D-02 0.140D-01-0.287D+00 0.127D+01
|
||
|
Gap= 0.625 Goal= None Shift= 0.000
|
||
|
RMSDP=1.66D-06 MaxDP=5.07D-05 DE=-1.53D-06 OVMax= 1.41D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -76.0643858453925 Delta-E= -0.000000049914 Rises=F Damp=F
|
||
|
DIIS: error= 4.32D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -76.0643858453925 IErMin= 7 ErrMin= 4.32D-06
|
||
|
ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 1.74D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.246D-04-0.371D-03-0.965D-03 0.129D-01-0.160D-01-0.189D+00
|
||
|
Coeff-Com: 0.119D+01
|
||
|
Coeff: 0.246D-04-0.371D-03-0.965D-03 0.129D-01-0.160D-01-0.189D+00
|
||
|
Coeff: 0.119D+01
|
||
|
Gap= 0.625 Goal= None Shift= 0.000
|
||
|
RMSDP=3.61D-07 MaxDP=9.04D-06 DE=-4.99D-08 OVMax= 2.33D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -76.0643858469546 Delta-E= -0.000000001562 Rises=F Damp=F
|
||
|
DIIS: error= 1.19D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -76.0643858469546 IErMin= 8 ErrMin= 1.19D-06
|
||
|
ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 7.83D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.602D-05 0.132D-04-0.375D-04-0.364D-02 0.172D-01-0.202D-01
|
||
|
Coeff-Com: -0.265D+00 0.127D+01
|
||
|
Coeff: 0.602D-05 0.132D-04-0.375D-04-0.364D-02 0.172D-01-0.202D-01
|
||
|
Coeff: -0.265D+00 0.127D+01
|
||
|
Gap= 0.625 Goal= None Shift= 0.000
|
||
|
RMSDP=9.65D-08 MaxDP=2.96D-06 DE=-1.56D-09 OVMax= 5.32D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -76.0643858470431 Delta-E= -0.000000000089 Rises=F Damp=F
|
||
|
DIIS: error= 2.26D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -76.0643858470431 IErMin= 9 ErrMin= 2.26D-07
|
||
|
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 3.96D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.175D-05 0.505D-05 0.245D-04 0.464D-03-0.262D-02 0.697D-02
|
||
|
Coeff-Com: 0.362D-01-0.331D+00 0.129D+01
|
||
|
Coeff: -0.175D-05 0.505D-05 0.245D-04 0.464D-03-0.262D-02 0.697D-02
|
||
|
Coeff: 0.362D-01-0.331D+00 0.129D+01
|
||
|
Gap= 0.625 Goal= None Shift= 0.000
|
||
|
RMSDP=2.12D-08 MaxDP=7.56D-07 DE=-8.85D-11 OVMax= 8.60D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -76.0643858470455 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 4.99D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -76.0643858470455 IErMin=10 ErrMin= 4.99D-08
|
||
|
ErrMax= 4.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-14 BMatP= 1.07D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.616D-06-0.231D-05-0.925D-05-0.128D-03 0.816D-03-0.296D-02
|
||
|
Coeff-Com: -0.619D-02 0.101D+00-0.538D+00 0.145D+01
|
||
|
Coeff: 0.616D-06-0.231D-05-0.925D-05-0.128D-03 0.816D-03-0.296D-02
|
||
|
Coeff: -0.619D-02 0.101D+00-0.538D+00 0.145D+01
|
||
|
Gap= 0.625 Goal= None Shift= 0.000
|
||
|
RMSDP=2.44D-09 MaxDP=6.44D-08 DE=-2.42D-12 OVMax= 2.07D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -76.0643858470 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.24D-08 -V/T= 2.0010
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.598902287374D+01 PE=-1.989991292821D+02 EE= 3.779570404402D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Sun Mar 31 23:33:52 2019, MaxMem= 33554432 cpu: 2.7
|
||
|
(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
|
||
|
Range of M.O.s used for correlation: 1 115
|
||
|
NBasis= 115 NAE= 5 NBE= 5 NFC= 0 NFV= 0
|
||
|
NROrb= 115 NOA= 5 NOB= 5 NVA= 110 NVB= 110
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12701161D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12701161D+02
|
||
|
|
||
|
Singles contribution to E2= -0.9398000314D-15
|
||
|
Leave Link 801 at Sun Mar 31 23:33:53 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 32956553
|
||
|
LASXX= 930371 LTotXX= 930371 LenRXX= 1891666
|
||
|
LTotAB= 961295 MaxLAS= 3803625 LenRXY= 0
|
||
|
NonZer= 2822037 LenScr= 4718592 LnRSAI= 3803625
|
||
|
LnScr1= 5963776 LExtra= 0 Total= 16377659
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(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= 5 LenV= 32956553
|
||
|
LASXX= 930371 LTotXX= 930371 LenRXX= 1808739
|
||
|
LTotAB= 878368 MaxLAS= 3803625 LenRXY= 0
|
||
|
NonZer= 2739110 LenScr= 4587520 LnRSAI= 3803625
|
||
|
LnScr1= 5963776 LExtra= 0 Total= 16163660
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(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 = 0.8110115336D-02 E2= -0.3604125424D-01
|
||
|
alpha-beta T2 = 0.4787268607D-01 E2= -0.2415916916D+00
|
||
|
beta-beta T2 = 0.8110115336D-02 E2= -0.3604125424D-01
|
||
|
ANorm= 0.1031548795D+01
|
||
|
E2 = -0.3136742001D+00 EUMP2 = -0.76378060047123D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.76064385847D+02 E(PMP2)= -0.76378060047D+02
|
||
|
Leave Link 804 at Sun Mar 31 23:34:00 2019, MaxMem= 33554432 cpu: 6.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=27890506.
|
||
|
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= 6670 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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= 0.71242263D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.1976419D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3089398945
|
||
|
E3= -0.23173706D-02 EROMP3= -0.76380377418D+02
|
||
|
E4(SDQ)= -0.17342168D-02 ROMP4(SDQ)= -0.76382111635D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.30886734 E(Corr)= -76.373253191
|
||
|
NORM(A)= 0.10302612D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.7527433D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3094216855
|
||
|
DE(Corr)= -0.31110467 E(CORR)= -76.375490513 Delta=-2.24D-03
|
||
|
NORM(A)= 0.10302587D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4114616D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3137256648
|
||
|
DE(Corr)= -0.31230570 E(CORR)= -76.376691549 Delta=-1.20D-03
|
||
|
NORM(A)= 0.10315282D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 7.5625911D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3179253518
|
||
|
DE(Corr)= -0.31463156 E(CORR)= -76.379017409 Delta=-2.33D-03
|
||
|
NORM(A)= 0.10335322D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.3967643D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3172477468
|
||
|
DE(Corr)= -0.31780786 E(CORR)= -76.382193711 Delta=-3.18D-03
|
||
|
NORM(A)= 0.10332181D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.3518406D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173370909
|
||
|
DE(Corr)= -0.31725973 E(CORR)= -76.381645573 Delta= 5.48D-04
|
||
|
NORM(A)= 0.10332681D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1288781D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173347211
|
||
|
DE(Corr)= -0.31733545 E(CORR)= -76.381721301 Delta=-7.57D-05
|
||
|
NORM(A)= 0.10332685D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.3831491D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173357308
|
||
|
DE(Corr)= -0.31733615 E(CORR)= -76.381721995 Delta=-6.93D-07
|
||
|
NORM(A)= 0.10332682D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1801405D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173355256
|
||
|
DE(Corr)= -0.31733541 E(CORR)= -76.381721254 Delta= 7.41D-07
|
||
|
NORM(A)= 0.10332683D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 6.8557954D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173355615
|
||
|
DE(Corr)= -0.31733551 E(CORR)= -76.381721355 Delta=-1.02D-07
|
||
|
NORM(A)= 0.10332684D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.0053052D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3173355427
|
||
|
DE(Corr)= -0.31733553 E(CORR)= -76.381721377 Delta=-2.18D-08
|
||
|
NORM(A)= 0.10332685D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-2.18D-08 Conv= 1.00D-07 ErrA1= 2.01D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.18D-02
|
||
|
Time for triples= 167.15 seconds.
|
||
|
T4(CCSD)= -0.95510918D-02
|
||
|
T5(CCSD)= 0.24933470D-03
|
||
|
CCSD(T)= -0.76391023134D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sun Mar 31 23:47:23 2019, MaxMem= 33554432 cpu: 182.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1)
|
||
|
(A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
|
||
|
(B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2)
|
||
|
(B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2)
|
||
|
(A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2)
|
||
|
(A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2)
|
||
|
(B2) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1)
|
||
|
(A1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2)
|
||
|
(B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1)
|
||
|
(B2) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (A1) (A2)
|
||
|
(B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -20.56101 -1.34758 -0.71017 -0.58259 -0.50799
|
||
|
Alpha virt. eigenvalues -- 0.11653 0.17091 0.44719 0.46278 0.50117
|
||
|
Alpha virt. eigenvalues -- 0.58371 0.60259 0.61423 0.65714 0.71532
|
||
|
Alpha virt. eigenvalues -- 0.85247 0.91932 1.11041 1.15331 1.34632
|
||
|
Alpha virt. eigenvalues -- 1.41982 1.48239 1.48417 1.57637 1.68503
|
||
|
Alpha virt. eigenvalues -- 1.91215 2.06239 2.18860 2.29372 2.36419
|
||
|
Alpha virt. eigenvalues -- 2.42275 2.48904 2.51690 2.57938 2.58698
|
||
|
Alpha virt. eigenvalues -- 2.65143 2.66971 2.83613 2.85312 3.03704
|
||
|
Alpha virt. eigenvalues -- 3.13337 3.28740 3.34356 3.45473 3.62426
|
||
|
Alpha virt. eigenvalues -- 3.82962 3.99539 4.12860 4.19219 4.21389
|
||
|
Alpha virt. eigenvalues -- 4.43274 4.49632 4.69613 4.73985 4.78977
|
||
|
Alpha virt. eigenvalues -- 4.91599 5.35401 5.38492 5.96333 6.09887
|
||
|
Alpha virt. eigenvalues -- 6.24213 6.31779 6.73125 6.76823 7.06575
|
||
|
Alpha virt. eigenvalues -- 7.26477 7.29933 7.35824 7.43437 7.53811
|
||
|
Alpha virt. eigenvalues -- 7.53939 7.57142 8.00267 8.06355 8.09798
|
||
|
Alpha virt. eigenvalues -- 8.14480 8.15616 8.27643 8.32557 8.35246
|
||
|
Alpha virt. eigenvalues -- 8.41974 8.60206 8.83100 8.89518 8.93640
|
||
|
Alpha virt. eigenvalues -- 9.21378 9.36234 9.42478 9.93710 10.03755
|
||
|
Alpha virt. eigenvalues -- 10.29194 10.44547 10.64920 10.72587 10.79158
|
||
|
Alpha virt. eigenvalues -- 11.27730 11.39769 11.59477 11.63774 11.69037
|
||
|
Alpha virt. eigenvalues -- 11.84818 12.17294 12.31208 12.40784 12.41603
|
||
|
Alpha virt. eigenvalues -- 12.44392 13.60175 13.77077 14.25702 14.60575
|
||
|
Alpha virt. eigenvalues -- 14.65141 14.82214 16.41397 16.81417 44.32272
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -20.56101 -1.34758 -0.71017 -0.58259 -0.50799
|
||
|
1 1 O 1S 0.58631 -0.11926 0.00000 -0.03922 0.00000
|
||
|
2 2S -0.44721 0.21160 0.00000 0.07198 0.00000
|
||
|
3 3S 0.01902 0.24682 0.00000 0.09422 0.00000
|
||
|
4 4S -0.00488 0.49516 0.00000 0.18275 0.00000
|
||
|
5 5S 0.00046 0.21311 0.00000 0.19643 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17777
|
||
|
7 6PY 0.00000 0.00000 0.14084 0.00000 0.00000
|
||
|
8 6PZ -0.00163 -0.02151 0.00000 0.15554 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.32651
|
||
|
10 7PY 0.00000 0.00000 0.25994 0.00000 0.00000
|
||
|
11 7PZ 0.00032 -0.04303 0.00000 0.28567 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.40722
|
||
|
13 8PY 0.00000 0.00000 0.30446 0.00000 0.00000
|
||
|
14 8PZ 0.00092 -0.05315 0.00000 0.35408 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.28809
|
||
|
16 9PY 0.00000 0.00000 0.11252 0.00000 0.00000
|
||
|
17 9PZ 0.00004 -0.00839 0.00000 0.21787 0.00000
|
||
|
18 10D 0 0.00003 0.00032 0.00000 -0.00222 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00211
|
||
|
20 10D-1 0.00000 0.00000 -0.00497 0.00000 0.00000
|
||
|
21 10D+2 -0.00012 -0.00087 0.00000 0.00149 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00008 0.00171 0.00000 -0.00813 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00763
|
||
|
25 11D-1 0.00000 0.00000 -0.01837 0.00000 0.00000
|
||
|
26 11D+2 0.00036 -0.00613 0.00000 0.00447 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00012 0.00273 0.00000 -0.01615 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01569
|
||
|
30 12D-1 0.00000 0.00000 -0.01941 0.00000 0.00000
|
||
|
31 12D+2 0.00048 -0.00408 0.00000 0.00873 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00005 0.00050 0.00000 -0.00016 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
35 13F-1 0.00000 0.00000 0.00069 0.00000 0.00000
|
||
|
36 13F+2 0.00007 0.00119 0.00000 -0.00152 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 -0.00115
|
||
|
39 13F-3 0.00000 0.00000 -0.00150 0.00000 0.00000
|
||
|
40 14F 0 -0.00016 0.00051 0.00000 0.00051 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
||
|
42 14F-1 0.00000 0.00000 0.00052 0.00000 0.00000
|
||
|
43 14F+2 -0.00027 0.00236 0.00000 -0.00343 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 -0.00376
|
||
|
46 14F-3 0.00000 0.00000 -0.00324 0.00000 0.00000
|
||
|
47 15G 0 0.00002 -0.00016 0.00000 0.00019 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
49 15G-1 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
50 15G+2 0.00002 -0.00031 0.00000 0.00050 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
53 15G-3 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
54 15G+4 -0.00001 0.00011 0.00000 -0.00011 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00003 0.03393 0.05336 -0.03256 0.00000
|
||
|
57 2S 0.00100 0.08210 0.14072 -0.08621 0.00000
|
||
|
58 3S 0.00069 0.04828 0.18311 -0.09768 0.00000
|
||
|
59 4S -0.00014 0.00248 0.03852 -0.01355 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00445
|
||
|
61 5PY 0.00000 -0.00544 -0.00423 0.00466 0.00000
|
||
|
62 5PZ -0.00001 0.00373 0.00540 0.00030 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.01187
|
||
|
64 6PY -0.00052 -0.00964 -0.00912 0.00895 0.00000
|
||
|
65 6PZ 0.00049 0.00697 0.01341 0.00320 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.02842
|
||
|
67 7PY -0.00016 -0.00547 -0.01336 0.00801 0.00000
|
||
|
68 7PZ 0.00023 0.00280 0.01675 0.01814 0.00000
|
||
|
69 8D 0 -0.00001 0.00002 0.00093 0.00118 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00130
|
||
|
71 8D-1 -0.00004 -0.00195 -0.00237 0.00079 0.00000
|
||
|
72 8D+2 -0.00002 -0.00144 -0.00074 0.00141 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00161
|
||
|
74 9D 0 0.00006 0.00007 0.00165 0.00265 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00296
|
||
|
76 9D-1 -0.00015 -0.00114 -0.00400 -0.00211 0.00000
|
||
|
77 9D+2 -0.00007 -0.00083 -0.00220 0.00205 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00439
|
||
|
79 10F 0 -0.00002 -0.00023 -0.00011 0.00045 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
|
||
|
81 10F-1 0.00001 -0.00022 -0.00080 -0.00080 0.00000
|
||
|
82 10F+2 0.00000 -0.00046 -0.00063 0.00007 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00108
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00090
|
||
|
85 10F-3 0.00001 0.00036 0.00012 -0.00049 0.00000
|
||
|
86 3 H 1S -0.00003 0.03393 -0.05336 -0.03256 0.00000
|
||
|
87 2S 0.00100 0.08210 -0.14072 -0.08621 0.00000
|
||
|
88 3S 0.00069 0.04828 -0.18311 -0.09768 0.00000
|
||
|
89 4S -0.00014 0.00248 -0.03852 -0.01355 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00445
|
||
|
91 5PY 0.00000 0.00544 -0.00423 -0.00466 0.00000
|
||
|
92 5PZ -0.00001 0.00373 -0.00540 0.00030 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.01187
|
||
|
94 6PY 0.00052 0.00964 -0.00912 -0.00895 0.00000
|
||
|
95 6PZ 0.00049 0.00697 -0.01341 0.00320 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.02842
|
||
|
97 7PY 0.00016 0.00547 -0.01336 -0.00801 0.00000
|
||
|
98 7PZ 0.00023 0.00280 -0.01675 0.01814 0.00000
|
||
|
99 8D 0 -0.00001 0.00002 -0.00093 0.00118 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00130
|
||
|
101 8D-1 0.00004 0.00195 -0.00237 -0.00079 0.00000
|
||
|
102 8D+2 -0.00002 -0.00144 0.00074 0.00141 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00161
|
||
|
104 9D 0 0.00006 0.00007 -0.00165 0.00265 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00296
|
||
|
106 9D-1 0.00015 0.00114 -0.00400 0.00211 0.00000
|
||
|
107 9D+2 -0.00007 -0.00083 0.00220 0.00205 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00439
|
||
|
109 10F 0 -0.00002 -0.00023 0.00011 0.00045 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
|
||
|
111 10F-1 -0.00001 0.00022 -0.00080 0.00080 0.00000
|
||
|
112 10F+2 0.00000 -0.00046 0.00063 0.00007 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00108
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00090
|
||
|
115 10F-3 -0.00001 -0.00036 0.00012 0.00049 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 0.11653 0.17091 0.44719 0.46278 0.50117
|
||
|
1 1 O 1S -0.03098 0.00000 0.00000 -0.02355 0.02713
|
||
|
2 2S 0.06172 0.00000 0.00000 0.02328 -0.04900
|
||
|
3 3S 0.10951 0.00000 0.00000 -0.24632 -0.02060
|
||
|
4 4S -0.06633 0.00000 0.00000 1.41483 -0.27999
|
||
|
5 5S 1.86782 0.00000 0.00000 8.09843 2.26011
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.05817 -0.04458 0.00000 0.00000
|
||
|
8 6PZ -0.04092 0.00000 0.00000 0.06313 0.08198
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.09546 -0.04059 0.00000 0.00000
|
||
|
11 7PZ -0.04461 0.00000 0.00000 0.12653 0.17576
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.19817 -1.02023 0.00000 0.00000
|
||
|
14 8PZ -0.19762 0.00000 0.00000 -0.92405 0.12878
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -1.04425 -2.25987 0.00000 0.00000
|
||
|
17 9PZ -0.44838 0.00000 0.00000 -3.54552 -0.87182
|
||
|
18 10D 0 0.00053 0.00000 0.00000 0.00248 0.00080
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00243 -0.01483 0.00000 0.00000
|
||
|
21 10D+2 0.00021 0.00000 0.00000 0.00636 -0.00845
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00073 0.00000 0.00000 -0.01364 -0.02063
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.01475 0.05218 0.00000 0.00000
|
||
|
26 11D+2 0.00607 0.00000 0.00000 -0.03448 0.01895
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00819 0.00000 0.00000 0.12145 0.11773
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.11816 0.62005 0.00000 0.00000
|
||
|
31 12D+2 -0.08491 0.00000 0.00000 -0.61037 -0.05322
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00230 0.00000 0.00000 0.00124 0.00023
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00174 0.00375 0.00000 0.00000
|
||
|
36 13F+2 -0.00347 0.00000 0.00000 0.00098 -0.00194
|
||
|
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 -0.00065 -0.00105 0.00000 0.00000
|
||
|
40 14F 0 0.01511 0.00000 0.00000 0.05273 -0.01390
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.01525 -0.08654 0.00000 0.00000
|
||
|
43 14F+2 0.02342 0.00000 0.00000 0.11815 -0.01237
|
||
|
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 0.00194 0.05270 0.00000 0.00000
|
||
|
47 15G 0 -0.00171 0.00000 0.00000 -0.00770 -0.00092
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00181 0.00073 0.00000 0.00000
|
||
|
50 15G+2 -0.00191 0.00000 0.00000 -0.01095 -0.00149
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00091 -0.00961 0.00000 0.00000
|
||
|
54 15G+4 0.00148 0.00000 0.00000 0.00634 -0.00065
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00023 -0.00406 0.02655 -0.00088 0.04126
|
||
|
57 2S -0.09189 0.06005 0.30123 -0.20644 0.03654
|
||
|
58 3S -0.29888 0.29887 2.96889 -5.02457 0.01171
|
||
|
59 4S -0.97807 2.08010 -0.36200 -0.10764 -0.85059
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00315 -0.00358 0.02360 -0.02235 0.03079
|
||
|
62 5PZ -0.00183 0.00335 -0.02347 0.00894 -0.01085
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.01724 0.02075 -0.28933 0.29999 -0.10839
|
||
|
65 6PZ -0.00105 -0.03014 0.20345 -0.22708 0.06313
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.15050 -0.24196 -0.39133 1.31643 0.83310
|
||
|
68 7PZ -0.13150 0.18471 0.24295 -1.04352 -0.28155
|
||
|
69 8D 0 0.00001 -0.00167 -0.00019 -0.00103 -0.00177
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.00103 0.00316 -0.01149 0.00874 -0.00961
|
||
|
72 8D+2 -0.00101 0.00235 -0.01014 0.00763 -0.00366
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00908 -0.00902 -0.01645 -0.02973 0.03643
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00392 -0.00875 -0.11067 0.22495 0.01836
|
||
|
77 9D+2 -0.00371 -0.01737 -0.06984 0.13733 0.01769
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00164 -0.00080 -0.00729 0.00651 0.00091
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 -0.00178 0.00358 -0.00139 0.01293 -0.00758
|
||
|
82 10F+2 -0.00437 0.00180 -0.00924 0.02155 -0.00135
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00231 -0.00033 0.00490 -0.01146 -0.00109
|
||
|
86 3 H 1S -0.00023 0.00406 -0.02655 -0.00088 0.04126
|
||
|
87 2S -0.09189 -0.06005 -0.30123 -0.20644 0.03654
|
||
|
88 3S -0.29888 -0.29887 -2.96889 -5.02457 0.01171
|
||
|
89 4S -0.97807 -2.08010 0.36200 -0.10764 -0.85059
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -0.00315 -0.00358 0.02360 0.02235 -0.03079
|
||
|
92 5PZ -0.00183 -0.00335 0.02347 0.00894 -0.01085
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 0.01724 0.02075 -0.28933 -0.29999 0.10839
|
||
|
95 6PZ -0.00105 0.03014 -0.20345 -0.22708 0.06313
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -0.15050 -0.24196 -0.39133 -1.31643 -0.83310
|
||
|
98 7PZ -0.13150 -0.18471 -0.24295 -1.04352 -0.28155
|
||
|
99 8D 0 0.00001 0.00167 0.00019 -0.00103 -0.00177
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00103 0.00316 -0.01149 -0.00874 0.00961
|
||
|
102 8D+2 -0.00101 -0.00235 0.01014 0.00763 -0.00366
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.00908 0.00902 0.01645 -0.02973 0.03643
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00392 -0.00875 -0.11067 -0.22495 -0.01836
|
||
|
107 9D+2 -0.00371 0.01737 0.06984 0.13733 0.01769
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 -0.00164 0.00080 0.00729 0.00651 0.00091
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00178 0.00358 -0.00139 -0.01293 0.00758
|
||
|
112 10F+2 -0.00437 -0.00180 0.00924 0.02155 -0.00135
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 -0.00231 -0.00033 0.00490 0.01146 0.00109
|
||
|
11 12 13 14 15
|
||
|
(B1)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 0.58371 0.60259 0.61423 0.65714 0.71532
|
||
|
1 1 O 1S 0.00000 0.01986 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.03578 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.01678 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.23206 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.30363 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.13888 0.00000 0.00000 0.00000 0.02127
|
||
|
7 6PY 0.00000 0.00000 -0.10901 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.03554 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.11835 0.00000 0.00000 0.00000 0.00573
|
||
|
10 7PY 0.00000 0.00000 -0.27497 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.03584 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.74766 0.00000 0.00000 0.00000 0.35205
|
||
|
13 8PY 0.00000 0.00000 0.85398 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.45000 0.00000 0.00000 0.00000
|
||
|
15 9PX 1.36110 0.00000 0.00000 0.00000 1.47297
|
||
|
16 9PY 0.00000 0.00000 3.89552 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.49003 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00417 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.00294 0.00000 0.00000 0.00000 0.00692
|
||
|
20 10D-1 0.00000 0.00000 0.00530 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00065 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00647 0.00000
|
||
|
23 11D 0 0.00000 0.01930 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.02301 0.00000 0.00000 0.00000 0.01381
|
||
|
25 11D-1 0.00000 0.00000 -0.03370 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.01031 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.01603 0.00000
|
||
|
28 12D 0 0.00000 -0.54771 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.11024 0.00000 0.00000 0.00000 -0.23885
|
||
|
30 12D-1 0.00000 0.00000 -0.89128 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.28921 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.27016 0.00000
|
||
|
33 13F 0 0.00000 -0.01064 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00284 0.00000 0.00000 0.00000 -0.00481
|
||
|
35 13F-1 0.00000 0.00000 -0.00430 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00373 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.00782 0.00000
|
||
|
38 13F+3 0.00511 0.00000 0.00000 0.00000 0.00648
|
||
|
39 13F-3 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.09495 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.01386 0.00000 0.00000 0.00000 0.03969
|
||
|
42 14F-1 0.00000 0.00000 0.10496 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.01660 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.08101 0.00000
|
||
|
45 14F+3 -0.01893 0.00000 0.00000 0.00000 -0.06946
|
||
|
46 14F-3 0.00000 0.00000 -0.04211 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00052 0.00000 0.00000 0.00000
|
||
|
48 15G+1 -0.00088 0.00000 0.00000 0.00000 -0.00078
|
||
|
49 15G-1 0.00000 0.00000 -0.00450 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00913 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.00413 0.00000
|
||
|
52 15G+3 -0.00128 0.00000 0.00000 0.00000 0.00841
|
||
|
53 15G-3 0.00000 0.00000 0.01071 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00631 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00524 0.00000
|
||
|
56 2 H 1S 0.00000 0.00974 0.03879 0.00000 0.00000
|
||
|
57 2S 0.00000 -0.06309 -0.25724 0.00000 0.00000
|
||
|
58 3S 0.00000 1.00750 -3.15328 0.00000 0.00000
|
||
|
59 4S 0.00000 -0.40649 -2.05588 0.00000 0.00000
|
||
|
60 5PX 0.00926 0.00000 0.00000 0.04058 -0.04041
|
||
|
61 5PY 0.00000 0.00464 0.00342 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.02585 -0.00682 0.00000 0.00000
|
||
|
63 6PX -0.03572 0.00000 0.00000 -0.11288 0.12842
|
||
|
64 6PY 0.00000 -0.06023 0.20932 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.03383 -0.12020 0.00000 0.00000
|
||
|
66 7PX -0.06674 0.00000 0.00000 1.11078 -1.32304
|
||
|
67 7PY 0.00000 -0.57687 1.50704 0.00000 0.00000
|
||
|
68 7PZ 0.00000 -1.00019 -1.19369 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00691 0.00123 0.00000 0.00000
|
||
|
70 8D+1 0.00439 0.00000 0.00000 -0.00441 -0.00133
|
||
|
71 8D-1 0.00000 -0.00259 0.00216 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.00303 -0.00016 0.00000 0.00000
|
||
|
73 8D-2 -0.00673 0.00000 0.00000 0.00090 -0.00794
|
||
|
74 9D 0 0.00000 -0.17107 0.02440 0.00000 0.00000
|
||
|
75 9D+1 -0.02284 0.00000 0.00000 0.09767 -0.05660
|
||
|
76 9D-1 0.00000 0.05049 0.16086 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.10263 0.13535 0.00000 0.00000
|
||
|
78 9D-2 0.04262 0.00000 0.00000 -0.08951 0.14538
|
||
|
79 10F 0 0.00000 -0.00967 0.00786 0.00000 0.00000
|
||
|
80 10F+1 0.00299 0.00000 0.00000 0.00644 -0.00445
|
||
|
81 10F-1 0.00000 0.02656 -0.00224 0.00000 0.00000
|
||
|
82 10F+2 0.00000 -0.00810 0.00676 0.00000 0.00000
|
||
|
83 10F-2 -0.00582 0.00000 0.00000 -0.01985 0.02102
|
||
|
84 10F+3 -0.00231 0.00000 0.00000 -0.01623 0.01882
|
||
|
85 10F-3 0.00000 0.01559 -0.00527 0.00000 0.00000
|
||
|
86 3 H 1S 0.00000 0.00974 -0.03879 0.00000 0.00000
|
||
|
87 2S 0.00000 -0.06309 0.25724 0.00000 0.00000
|
||
|
88 3S 0.00000 1.00750 3.15328 0.00000 0.00000
|
||
|
89 4S 0.00000 -0.40649 2.05588 0.00000 0.00000
|
||
|
90 5PX 0.00926 0.00000 0.00000 -0.04058 -0.04041
|
||
|
91 5PY 0.00000 -0.00464 0.00342 0.00000 0.00000
|
||
|
92 5PZ 0.00000 -0.02585 0.00682 0.00000 0.00000
|
||
|
93 6PX -0.03572 0.00000 0.00000 0.11288 0.12842
|
||
|
94 6PY 0.00000 0.06023 0.20932 0.00000 0.00000
|
||
|
95 6PZ 0.00000 0.03383 0.12020 0.00000 0.00000
|
||
|
96 7PX -0.06674 0.00000 0.00000 -1.11078 -1.32304
|
||
|
97 7PY 0.00000 0.57687 1.50704 0.00000 0.00000
|
||
|
98 7PZ 0.00000 -1.00019 1.19369 0.00000 0.00000
|
||
|
99 8D 0 0.00000 0.00691 -0.00123 0.00000 0.00000
|
||
|
100 8D+1 0.00439 0.00000 0.00000 0.00441 -0.00133
|
||
|
101 8D-1 0.00000 0.00259 0.00216 0.00000 0.00000
|
||
|
102 8D+2 0.00000 -0.00303 0.00016 0.00000 0.00000
|
||
|
103 8D-2 0.00673 0.00000 0.00000 0.00090 0.00794
|
||
|
104 9D 0 0.00000 -0.17107 -0.02440 0.00000 0.00000
|
||
|
105 9D+1 -0.02284 0.00000 0.00000 -0.09767 -0.05660
|
||
|
106 9D-1 0.00000 -0.05049 0.16086 0.00000 0.00000
|
||
|
107 9D+2 0.00000 -0.10263 -0.13535 0.00000 0.00000
|
||
|
108 9D-2 -0.04262 0.00000 0.00000 -0.08951 -0.14538
|
||
|
109 10F 0 0.00000 -0.00967 -0.00786 0.00000 0.00000
|
||
|
110 10F+1 0.00299 0.00000 0.00000 -0.00644 -0.00445
|
||
|
111 10F-1 0.00000 -0.02656 -0.00224 0.00000 0.00000
|
||
|
112 10F+2 0.00000 -0.00810 -0.00676 0.00000 0.00000
|
||
|
113 10F-2 0.00582 0.00000 0.00000 -0.01985 -0.02102
|
||
|
114 10F+3 -0.00231 0.00000 0.00000 0.01623 0.01882
|
||
|
115 10F-3 0.00000 -0.01559 -0.00527 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
||
|
Eigenvalues -- 0.85247 0.91932 1.11041 1.15331 1.34632
|
||
|
1 1 O 1S 0.06755 0.00000 -0.03085 0.00000 0.00000
|
||
|
2 2S -0.11231 0.00000 0.04041 0.00000 0.00000
|
||
|
3 3S -0.15223 0.00000 -0.29552 0.00000 0.00000
|
||
|
4 4S -1.04969 0.00000 3.01271 0.00000 0.00000
|
||
|
5 5S 9.09168 0.00000 8.56307 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.01644 0.00000 -0.10150 -0.03575
|
||
|
8 6PZ -0.05000 0.00000 -0.09460 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.02300 0.00000 -0.19491 0.08042
|
||
|
11 7PZ 0.11648 0.00000 -0.15299 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.46500 0.00000 -1.62876 -4.22697
|
||
|
14 8PZ -1.49002 0.00000 -1.92233 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 2.19605 0.00000 -1.42757 -3.89469
|
||
|
17 9PZ -2.14570 0.00000 -1.51068 0.00000 0.00000
|
||
|
18 10D 0 -0.00716 0.00000 -0.00505 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00094 0.00000 -0.01879 -0.02932
|
||
|
21 10D+2 0.01769 0.00000 0.01821 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01656 0.00000 0.03436 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.00557 0.00000 0.09525 0.39689
|
||
|
26 11D+2 -0.05585 0.00000 -0.10932 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.03223 0.00000 -0.17613 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.16532 0.00000 -0.45627 2.18293
|
||
|
31 12D+2 -0.56859 0.00000 -0.08815 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00693 0.00000 0.00605 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00419 0.00000 -0.01631 -0.00653
|
||
|
36 13F+2 -0.01236 0.00000 0.02537 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 0.00492 0.00000 0.01222 0.01081
|
||
|
40 14F 0 0.10341 0.00000 0.02073 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.05299 0.00000 0.12649 -0.22503
|
||
|
43 14F+2 0.20560 0.00000 -0.03703 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 -0.06542 0.00000 -0.04358 0.13719
|
||
|
47 15G 0 -0.01472 0.00000 -0.00413 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.01031 0.00000 -0.00758 -0.00363
|
||
|
50 15G+2 -0.01954 0.00000 -0.00113 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00733 0.00000 0.00704 -0.03061
|
||
|
54 15G+4 0.00983 0.00000 -0.00309 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.02831 0.00866 -0.00836 0.04209 -0.09215
|
||
|
57 2S -0.42365 -0.11760 0.09361 -0.20412 0.06534
|
||
|
58 3S -3.77033 -1.07332 -4.98683 3.18324 8.42002
|
||
|
59 4S -0.59150 -0.05430 -0.47213 1.07709 0.22189
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY -0.00357 -0.03509 -0.00189 -0.00447 0.07859
|
||
|
62 5PZ 0.01286 -0.03672 0.01564 0.00680 -0.06886
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.31651 0.21269 0.06478 0.13884 -0.88014
|
||
|
65 6PZ -0.31429 0.09514 -0.11043 -0.06520 0.74675
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 1.02014 -1.08760 2.45915 -2.31390 -2.89043
|
||
|
68 7PZ -0.59862 -1.34880 -2.04810 1.70527 1.94170
|
||
|
69 8D 0 0.00321 0.00295 0.00946 0.01076 0.00929
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.02179 0.00167 -0.01200 0.01363 -0.02936
|
||
|
72 8D+2 0.01136 0.01291 -0.00340 0.02285 -0.01437
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.04831 -0.12094 -0.08570 0.03423 -0.02741
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.11564 0.04998 0.41748 -0.28158 -0.57244
|
||
|
77 9D+2 0.08252 -0.10102 0.21310 -0.21657 -0.40371
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00411 -0.01402 0.03148 -0.00558 -0.02744
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 -0.00619 0.02712 0.02679 -0.03463 -0.02892
|
||
|
82 10F+2 -0.00422 0.00010 0.05512 -0.03118 -0.05382
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00093 0.01827 -0.02061 0.02267 0.03338
|
||
|
86 3 H 1S 0.02831 -0.00866 -0.00836 -0.04209 0.09215
|
||
|
87 2S -0.42365 0.11760 0.09361 0.20412 -0.06534
|
||
|
88 3S -3.77033 1.07332 -4.98683 -3.18324 -8.42002
|
||
|
89 4S -0.59150 0.05430 -0.47213 -1.07709 -0.22189
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00357 -0.03509 0.00189 -0.00447 0.07859
|
||
|
92 5PZ 0.01286 0.03672 0.01564 -0.00680 0.06886
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.31651 0.21269 -0.06478 0.13884 -0.88014
|
||
|
95 6PZ -0.31429 -0.09514 -0.11043 0.06520 -0.74675
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -1.02014 -1.08760 -2.45915 -2.31390 -2.89043
|
||
|
98 7PZ -0.59862 1.34880 -2.04810 -1.70527 -1.94170
|
||
|
99 8D 0 0.00321 -0.00295 0.00946 -0.01076 -0.00929
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.02179 0.00167 0.01200 0.01363 -0.02936
|
||
|
102 8D+2 0.01136 -0.01291 -0.00340 -0.02285 0.01437
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.04831 0.12094 -0.08570 -0.03423 0.02741
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.11564 0.04998 -0.41748 -0.28158 -0.57244
|
||
|
107 9D+2 0.08252 0.10102 0.21310 0.21657 0.40371
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00411 0.01402 0.03148 0.00558 0.02744
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00619 0.02712 -0.02679 -0.03463 -0.02892
|
||
|
112 10F+2 -0.00422 -0.00010 0.05512 0.03118 0.05382
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 -0.00093 0.01827 0.02061 0.02267 0.03338
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 1.41982 1.48239 1.48417 1.57637 1.68503
|
||
|
1 1 O 1S 0.00289 0.00000 0.00000 0.01176 -0.01679
|
||
|
2 2S -0.06021 0.00000 0.00000 -0.03192 0.01792
|
||
|
3 3S -0.85001 0.00000 0.00000 -0.20816 0.00387
|
||
|
4 4S 3.70665 0.00000 0.00000 0.57702 -0.45309
|
||
|
5 5S 10.66690 0.00000 0.00000 4.55864 6.08020
|
||
|
6 6PX 0.00000 -0.00963 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00072 0.00000 0.00000 -0.01308 -0.11210
|
||
|
9 7PX 0.00000 0.05982 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00866 0.00000 0.00000 0.10383 -0.15565
|
||
|
12 8PX 0.00000 -0.62020 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -2.46822 0.00000 0.00000 -1.60097 -0.38465
|
||
|
15 9PX 0.00000 -1.14172 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -2.62752 0.00000 0.00000 -2.40336 -1.69292
|
||
|
18 10D 0 -0.00544 0.00000 0.00000 0.03215 0.01870
|
||
|
19 10D+1 0.00000 0.04263 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00496 0.00000 0.00000 -0.00027 -0.03160
|
||
|
22 10D-2 0.00000 0.00000 0.03613 0.00000 0.00000
|
||
|
23 11D 0 0.01880 0.00000 0.00000 0.00023 -0.05627
|
||
|
24 11D+1 0.00000 -0.06437 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.23445 0.00000 0.00000 -0.02436 0.12517
|
||
|
27 11D-2 0.00000 0.00000 -0.02953 0.00000 0.00000
|
||
|
28 12D 0 -0.47105 0.00000 0.00000 2.30653 -0.13617
|
||
|
29 12D+1 0.00000 1.59520 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -1.85013 0.00000 0.00000 0.32084 -1.53058
|
||
|
32 12D-2 0.00000 0.00000 1.89900 0.00000 0.00000
|
||
|
33 13F 0 0.00145 0.00000 0.00000 0.01965 -0.01959
|
||
|
34 13F+1 0.00000 0.00323 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.01571 0.00000 0.00000 0.00907 -0.02410
|
||
|
37 13F-2 0.00000 0.00000 0.01485 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.00812 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.22215 0.00000 0.00000 -0.21437 0.15642
|
||
|
41 14F+1 0.00000 -0.07242 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.31930 0.00000 0.00000 0.02233 0.14331
|
||
|
44 14F-2 0.00000 0.00000 -0.27768 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.14958 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.02042 0.00000 0.00000 -0.00369 -0.01315
|
||
|
48 15G+1 0.00000 -0.00087 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.01932 0.00000 0.00000 -0.03677 -0.00502
|
||
|
51 15G-2 0.00000 0.00000 0.02807 0.00000 0.00000
|
||
|
52 15G+3 0.00000 -0.03679 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.02188 0.00000 0.00000 -0.01172 0.01753
|
||
|
55 15G-4 0.00000 0.00000 -0.03211 0.00000 0.00000
|
||
|
56 2 H 1S 0.09464 0.00000 0.00000 0.03402 -0.02110
|
||
|
57 2S 0.08433 0.00000 0.00000 0.11903 -1.04596
|
||
|
58 3S -7.63063 0.00000 0.00000 -3.06771 -2.17456
|
||
|
59 4S 0.18517 0.00000 0.00000 0.08257 -0.47889
|
||
|
60 5PX 0.00000 -0.01174 0.01721 0.00000 0.00000
|
||
|
61 5PY -0.06840 0.00000 0.00000 -0.05492 0.06243
|
||
|
62 5PZ 0.06159 0.00000 0.00000 -0.00072 -0.01465
|
||
|
63 6PX 0.00000 0.09287 -0.14250 0.00000 0.00000
|
||
|
64 6PY 0.85551 0.00000 0.00000 0.41962 -0.22010
|
||
|
65 6PZ -0.72271 0.00000 0.00000 -0.03384 -0.08586
|
||
|
66 7PX 0.00000 1.09627 -1.05437 0.00000 0.00000
|
||
|
67 7PY 1.69147 0.00000 0.00000 1.33099 0.82423
|
||
|
68 7PZ -1.89766 0.00000 0.00000 0.52311 -0.77040
|
||
|
69 8D 0 0.00377 0.00000 0.00000 -0.00417 -0.01541
|
||
|
70 8D+1 0.00000 -0.01275 -0.00874 0.00000 0.00000
|
||
|
71 8D-1 0.03731 0.00000 0.00000 0.00847 -0.00717
|
||
|
72 8D+2 0.02607 0.00000 0.00000 0.00572 0.01164
|
||
|
73 8D-2 0.00000 -0.01189 -0.00241 0.00000 0.00000
|
||
|
74 9D 0 -0.21711 0.00000 0.00000 0.36834 -0.07433
|
||
|
75 9D+1 0.00000 0.25284 -0.19620 0.00000 0.00000
|
||
|
76 9D-1 0.55380 0.00000 0.00000 -0.00854 0.10371
|
||
|
77 9D+2 0.20988 0.00000 0.00000 0.36007 -0.22283
|
||
|
78 9D-2 0.00000 -0.15639 0.32268 0.00000 0.00000
|
||
|
79 10F 0 0.01924 0.00000 0.00000 0.02053 -0.02098
|
||
|
80 10F+1 0.00000 0.00709 -0.01964 0.00000 0.00000
|
||
|
81 10F-1 0.05724 0.00000 0.00000 -0.06108 0.01158
|
||
|
82 10F+2 0.05437 0.00000 0.00000 0.01944 -0.02763
|
||
|
83 10F-2 0.00000 -0.03935 0.06180 0.00000 0.00000
|
||
|
84 10F+3 0.00000 -0.04270 0.03662 0.00000 0.00000
|
||
|
85 10F-3 -0.01595 0.00000 0.00000 -0.04820 0.01945
|
||
|
86 3 H 1S 0.09464 0.00000 0.00000 0.03402 -0.02110
|
||
|
87 2S 0.08433 0.00000 0.00000 0.11903 -1.04596
|
||
|
88 3S -7.63063 0.00000 0.00000 -3.06771 -2.17456
|
||
|
89 4S 0.18517 0.00000 0.00000 0.08257 -0.47889
|
||
|
90 5PX 0.00000 -0.01174 -0.01721 0.00000 0.00000
|
||
|
91 5PY 0.06840 0.00000 0.00000 0.05492 -0.06243
|
||
|
92 5PZ 0.06159 0.00000 0.00000 -0.00072 -0.01465
|
||
|
93 6PX 0.00000 0.09287 0.14250 0.00000 0.00000
|
||
|
94 6PY -0.85551 0.00000 0.00000 -0.41962 0.22010
|
||
|
95 6PZ -0.72271 0.00000 0.00000 -0.03384 -0.08586
|
||
|
96 7PX 0.00000 1.09627 1.05437 0.00000 0.00000
|
||
|
97 7PY -1.69147 0.00000 0.00000 -1.33099 -0.82423
|
||
|
98 7PZ -1.89766 0.00000 0.00000 0.52311 -0.77040
|
||
|
99 8D 0 0.00377 0.00000 0.00000 -0.00417 -0.01541
|
||
|
100 8D+1 0.00000 -0.01275 0.00874 0.00000 0.00000
|
||
|
101 8D-1 -0.03731 0.00000 0.00000 -0.00847 0.00717
|
||
|
102 8D+2 0.02607 0.00000 0.00000 0.00572 0.01164
|
||
|
103 8D-2 0.00000 0.01189 -0.00241 0.00000 0.00000
|
||
|
104 9D 0 -0.21711 0.00000 0.00000 0.36834 -0.07433
|
||
|
105 9D+1 0.00000 0.25284 0.19620 0.00000 0.00000
|
||
|
106 9D-1 -0.55380 0.00000 0.00000 0.00854 -0.10371
|
||
|
107 9D+2 0.20988 0.00000 0.00000 0.36007 -0.22283
|
||
|
108 9D-2 0.00000 0.15639 0.32268 0.00000 0.00000
|
||
|
109 10F 0 0.01924 0.00000 0.00000 0.02053 -0.02098
|
||
|
110 10F+1 0.00000 0.00709 0.01964 0.00000 0.00000
|
||
|
111 10F-1 -0.05724 0.00000 0.00000 0.06108 -0.01158
|
||
|
112 10F+2 0.05437 0.00000 0.00000 0.01944 -0.02763
|
||
|
113 10F-2 0.00000 0.03935 0.06180 0.00000 0.00000
|
||
|
114 10F+3 0.00000 -0.04270 -0.03662 0.00000 0.00000
|
||
|
115 10F-3 0.01595 0.00000 0.00000 0.04820 -0.01945
|
||
|
26 27 28 29 30
|
||
|
(B2)--V (B1)--V (A1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 1.91215 2.06239 2.18860 2.29372 2.36419
|
||
|
1 1 O 1S 0.00000 0.00000 0.01021 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.02156 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.20511 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.40430 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.53371 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00050 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.14786 0.00000 0.00000 0.00000 -0.02811
|
||
|
8 6PZ 0.00000 0.00000 0.05609 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.05905 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.06305 0.00000 0.00000 0.00000 -0.15620
|
||
|
11 7PZ 0.00000 0.00000 0.00513 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.48945 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.41243 0.00000 0.00000 0.00000 1.28346
|
||
|
14 8PZ 0.00000 0.00000 -0.22572 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.44016 0.00000 0.00000 0.00000
|
||
|
16 9PY -1.83715 0.00000 0.00000 0.00000 0.52767
|
||
|
17 9PZ 0.00000 0.00000 -0.60069 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00282 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00821 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.03520 0.00000 0.00000 0.00000 0.00501
|
||
|
21 10D+2 0.00000 0.00000 0.02693 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.01505 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.03723 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00816 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.23297 0.00000 0.00000 0.00000 -0.05425
|
||
|
26 11D+2 0.00000 0.00000 -0.15437 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.14259 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.85828 0.00000 0.00000
|
||
|
29 12D+1 0.00000 1.00023 0.00000 0.00000 0.00000
|
||
|
30 12D-1 2.07805 0.00000 0.00000 0.00000 0.80561
|
||
|
31 12D+2 0.00000 0.00000 0.24576 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.46057 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00713 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00841 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.03055 0.00000 0.00000 0.00000 0.02615
|
||
|
36 13F+2 0.00000 0.00000 0.00924 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.00846 0.00000
|
||
|
38 13F+3 0.00000 0.00221 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.01516 0.00000 0.00000 0.00000 0.00485
|
||
|
40 14F 0 0.00000 0.00000 0.14426 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.08596 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.25498 0.00000 0.00000 0.00000 -0.49772
|
||
|
43 14F+2 0.00000 0.00000 0.06600 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.21849 0.00000
|
||
|
45 14F+3 0.00000 0.06716 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.03033 0.00000 0.00000 0.00000 -0.22181
|
||
|
47 15G 0 0.00000 0.00000 -0.01561 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.01603 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.02011 0.00000 0.00000 0.00000 0.06063
|
||
|
50 15G+2 0.00000 0.00000 0.01401 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00135 0.00000
|
||
|
52 15G+3 0.00000 -0.01602 0.00000 0.00000 0.00000
|
||
|
53 15G-3 -0.02434 0.00000 0.00000 0.00000 0.02554
|
||
|
54 15G+4 0.00000 0.00000 -0.00784 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.01011 0.00000
|
||
|
56 2 H 1S 0.00114 0.00000 0.00298 0.00000 0.00968
|
||
|
57 2S 1.60732 0.00000 0.45442 0.00000 0.48421
|
||
|
58 3S 0.56654 0.00000 -2.11225 0.00000 -1.01959
|
||
|
59 4S 0.87629 0.00000 0.03332 0.00000 0.06534
|
||
|
60 5PX 0.00000 0.00296 0.00000 0.09373 0.00000
|
||
|
61 5PY -0.04622 0.00000 0.03065 0.00000 -0.02115
|
||
|
62 5PZ 0.04381 0.00000 0.07113 0.00000 0.01088
|
||
|
63 6PX 0.00000 -0.05860 0.00000 -0.71558 0.00000
|
||
|
64 6PY -0.03782 0.00000 -0.17688 0.00000 0.12963
|
||
|
65 6PZ -0.11009 0.00000 -0.52681 0.00000 -0.04861
|
||
|
66 7PX 0.00000 0.52576 0.00000 0.82373 0.00000
|
||
|
67 7PY -0.36693 0.00000 0.76215 0.00000 -0.21339
|
||
|
68 7PZ 0.18397 0.00000 -0.53316 0.00000 -0.90807
|
||
|
69 8D 0 -0.02668 0.00000 -0.03940 0.00000 0.06340
|
||
|
70 8D+1 0.00000 0.06909 0.00000 -0.06455 0.00000
|
||
|
71 8D-1 -0.01199 0.00000 -0.04151 0.00000 0.04182
|
||
|
72 8D+2 0.00419 0.00000 0.06312 0.00000 -0.02672
|
||
|
73 8D-2 0.00000 0.06974 0.00000 -0.01233 0.00000
|
||
|
74 9D 0 -0.04150 0.00000 0.09933 0.00000 -1.14286
|
||
|
75 9D+1 0.00000 -0.43076 0.00000 0.63946 0.00000
|
||
|
76 9D-1 0.28105 0.00000 0.70425 0.00000 -0.07204
|
||
|
77 9D+2 -0.04848 0.00000 -0.52331 0.00000 0.00991
|
||
|
78 9D-2 0.00000 -0.70332 0.00000 -0.06015 0.00000
|
||
|
79 10F 0 0.00192 0.00000 0.02543 0.00000 -0.05913
|
||
|
80 10F+1 0.00000 -0.00260 0.00000 0.00796 0.00000
|
||
|
81 10F-1 0.06099 0.00000 0.04084 0.00000 0.10734
|
||
|
82 10F+2 0.04326 0.00000 0.04786 0.00000 0.01271
|
||
|
83 10F-2 0.00000 -0.01598 0.00000 -0.03396 0.00000
|
||
|
84 10F+3 0.00000 -0.04411 0.00000 -0.04147 0.00000
|
||
|
85 10F-3 -0.02903 0.00000 0.01140 0.00000 0.03451
|
||
|
86 3 H 1S -0.00114 0.00000 0.00298 0.00000 -0.00968
|
||
|
87 2S -1.60732 0.00000 0.45442 0.00000 -0.48421
|
||
|
88 3S -0.56654 0.00000 -2.11225 0.00000 1.01959
|
||
|
89 4S -0.87629 0.00000 0.03332 0.00000 -0.06534
|
||
|
90 5PX 0.00000 0.00296 0.00000 -0.09373 0.00000
|
||
|
91 5PY -0.04622 0.00000 -0.03065 0.00000 -0.02115
|
||
|
92 5PZ -0.04381 0.00000 0.07113 0.00000 -0.01088
|
||
|
93 6PX 0.00000 -0.05860 0.00000 0.71558 0.00000
|
||
|
94 6PY -0.03782 0.00000 0.17688 0.00000 0.12963
|
||
|
95 6PZ 0.11009 0.00000 -0.52681 0.00000 0.04861
|
||
|
96 7PX 0.00000 0.52576 0.00000 -0.82373 0.00000
|
||
|
97 7PY -0.36693 0.00000 -0.76215 0.00000 -0.21339
|
||
|
98 7PZ -0.18397 0.00000 -0.53316 0.00000 0.90807
|
||
|
99 8D 0 0.02668 0.00000 -0.03940 0.00000 -0.06340
|
||
|
100 8D+1 0.00000 0.06909 0.00000 0.06455 0.00000
|
||
|
101 8D-1 -0.01199 0.00000 0.04151 0.00000 0.04182
|
||
|
102 8D+2 -0.00419 0.00000 0.06312 0.00000 0.02672
|
||
|
103 8D-2 0.00000 -0.06974 0.00000 -0.01233 0.00000
|
||
|
104 9D 0 0.04150 0.00000 0.09933 0.00000 1.14286
|
||
|
105 9D+1 0.00000 -0.43076 0.00000 -0.63946 0.00000
|
||
|
106 9D-1 0.28105 0.00000 -0.70425 0.00000 -0.07204
|
||
|
107 9D+2 0.04848 0.00000 -0.52331 0.00000 -0.00991
|
||
|
108 9D-2 0.00000 0.70332 0.00000 -0.06015 0.00000
|
||
|
109 10F 0 -0.00192 0.00000 0.02543 0.00000 0.05913
|
||
|
110 10F+1 0.00000 -0.00260 0.00000 -0.00796 0.00000
|
||
|
111 10F-1 0.06099 0.00000 -0.04084 0.00000 0.10734
|
||
|
112 10F+2 -0.04326 0.00000 0.04786 0.00000 -0.01271
|
||
|
113 10F-2 0.00000 0.01598 0.00000 -0.03396 0.00000
|
||
|
114 10F+3 0.00000 -0.04411 0.00000 0.04147 0.00000
|
||
|
115 10F-3 -0.02903 0.00000 -0.01140 0.00000 0.03451
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
||
|
Eigenvalues -- 2.42275 2.48904 2.51690 2.57938 2.58698
|
||
|
1 1 O 1S 0.00000 0.01576 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.02577 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.13361 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 1.66457 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.88468 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.09476 0.00000 0.00000 0.16905 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.03206 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.03519 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.52028 0.00000 0.00000 0.70489 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.14107 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.18200 0.00000 0.00000 0.00000
|
||
|
12 8PX 1.27920 0.00000 0.00000 0.38618 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.65744 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.58301 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.34138 0.00000 0.00000 1.06683 0.00000
|
||
|
16 9PY 0.00000 0.00000 -1.33769 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.32651 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.03226 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.02669 0.00000 0.00000 0.01331 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00419 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.02044 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02700
|
||
|
23 11D 0 0.00000 -0.14544 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.17241 0.00000 0.00000 -0.05453 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.11284 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.17275 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.12087
|
||
|
28 12D 0 0.00000 -0.63181 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.07665 0.00000 0.00000 -0.91298 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.15039 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.09252 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.19261
|
||
|
33 13F 0 0.00000 -0.01037 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00527 0.00000 0.00000 -0.00958 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.01302 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.01313 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01165
|
||
|
38 13F+3 0.00786 0.00000 0.00000 0.01682 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.00859 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.21117 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.10876 0.00000 0.00000 0.13501 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.04346 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.05837 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.21881
|
||
|
45 14F+3 -0.21913 0.00000 0.00000 -0.28862 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.16777 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.01146 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00512 0.00000 0.00000 0.00109 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.01406 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.02938 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.01856
|
||
|
52 15G+3 0.02354 0.00000 0.00000 0.03643 0.00000
|
||
|
53 15G-3 0.00000 0.00000 -0.01975 0.00000 0.00000
|
||
|
54 15G+4 0.00000 -0.00034 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
56 2 H 1S 0.00000 -0.00271 -0.02094 0.00000 0.00000
|
||
|
57 2S 0.00000 0.24160 0.86121 0.00000 0.00000
|
||
|
58 3S 0.00000 -0.89699 0.03191 0.00000 0.00000
|
||
|
59 4S 0.00000 -0.09252 -0.05378 0.00000 0.00000
|
||
|
60 5PX -0.10272 0.00000 0.00000 0.02610 -0.06212
|
||
|
61 5PY 0.00000 -0.04113 0.06093 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.04367 0.08910 0.00000 0.00000
|
||
|
63 6PX 0.79671 0.00000 0.00000 -0.16563 0.47464
|
||
|
64 6PY 0.00000 0.15886 -0.89223 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.48189 -0.54752 0.00000 0.00000
|
||
|
66 7PX -0.96464 0.00000 0.00000 -0.84005 -0.55784
|
||
|
67 7PY 0.00000 0.19950 1.34181 0.00000 0.00000
|
||
|
68 7PZ 0.00000 -1.25476 0.75849 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.05806 0.01152 0.00000 0.00000
|
||
|
70 8D+1 0.02879 0.00000 0.00000 0.05762 -0.04787
|
||
|
71 8D-1 0.00000 -0.05164 0.00962 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.00182 -0.07052 0.00000 0.00000
|
||
|
73 8D-2 -0.00188 0.00000 0.00000 -0.06286 -0.07990
|
||
|
74 9D 0 0.00000 -0.76775 -0.01128 0.00000 0.00000
|
||
|
75 9D+1 -0.46714 0.00000 0.00000 -0.68814 0.29012
|
||
|
76 9D-1 0.00000 0.70312 -0.10926 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.12237 0.63308 0.00000 0.00000
|
||
|
78 9D-2 0.28575 0.00000 0.00000 0.81478 0.85323
|
||
|
79 10F 0 0.00000 -0.00109 0.02862 0.00000 0.00000
|
||
|
80 10F+1 -0.02442 0.00000 0.00000 -0.01023 -0.00936
|
||
|
81 10F-1 0.00000 0.07493 -0.03115 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.02912 0.02354 0.00000 0.00000
|
||
|
83 10F-2 0.07191 0.00000 0.00000 0.02503 0.04299
|
||
|
84 10F+3 0.04146 0.00000 0.00000 0.03625 0.01394
|
||
|
85 10F-3 0.00000 0.00801 -0.05156 0.00000 0.00000
|
||
|
86 3 H 1S 0.00000 -0.00271 0.02094 0.00000 0.00000
|
||
|
87 2S 0.00000 0.24160 -0.86121 0.00000 0.00000
|
||
|
88 3S 0.00000 -0.89699 -0.03191 0.00000 0.00000
|
||
|
89 4S 0.00000 -0.09252 0.05378 0.00000 0.00000
|
||
|
90 5PX -0.10272 0.00000 0.00000 0.02610 0.06212
|
||
|
91 5PY 0.00000 0.04113 0.06093 0.00000 0.00000
|
||
|
92 5PZ 0.00000 -0.04367 -0.08910 0.00000 0.00000
|
||
|
93 6PX 0.79671 0.00000 0.00000 -0.16563 -0.47464
|
||
|
94 6PY 0.00000 -0.15886 -0.89223 0.00000 0.00000
|
||
|
95 6PZ 0.00000 0.48189 0.54752 0.00000 0.00000
|
||
|
96 7PX -0.96464 0.00000 0.00000 -0.84005 0.55784
|
||
|
97 7PY 0.00000 -0.19950 1.34181 0.00000 0.00000
|
||
|
98 7PZ 0.00000 -1.25476 -0.75849 0.00000 0.00000
|
||
|
99 8D 0 0.00000 0.05806 -0.01152 0.00000 0.00000
|
||
|
100 8D+1 0.02879 0.00000 0.00000 0.05762 0.04787
|
||
|
101 8D-1 0.00000 0.05164 0.00962 0.00000 0.00000
|
||
|
102 8D+2 0.00000 -0.00182 0.07052 0.00000 0.00000
|
||
|
103 8D-2 0.00188 0.00000 0.00000 0.06286 -0.07990
|
||
|
104 9D 0 0.00000 -0.76775 0.01128 0.00000 0.00000
|
||
|
105 9D+1 -0.46714 0.00000 0.00000 -0.68814 -0.29012
|
||
|
106 9D-1 0.00000 -0.70312 -0.10926 0.00000 0.00000
|
||
|
107 9D+2 0.00000 -0.12237 -0.63308 0.00000 0.00000
|
||
|
108 9D-2 -0.28575 0.00000 0.00000 -0.81478 0.85323
|
||
|
109 10F 0 0.00000 -0.00109 -0.02862 0.00000 0.00000
|
||
|
110 10F+1 -0.02442 0.00000 0.00000 -0.01023 0.00936
|
||
|
111 10F-1 0.00000 -0.07493 -0.03115 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.02912 -0.02354 0.00000 0.00000
|
||
|
113 10F-2 -0.07191 0.00000 0.00000 -0.02503 0.04299
|
||
|
114 10F+3 0.04146 0.00000 0.00000 0.03625 -0.01394
|
||
|
115 10F-3 0.00000 -0.00801 -0.05156 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A1)--V (A2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 2.65143 2.66971 2.83613 2.85312 3.03704
|
||
|
1 1 O 1S 0.00000 0.03699 0.00000 -0.03764 0.00000
|
||
|
2 2S 0.00000 -0.08411 0.00000 0.05522 0.00000
|
||
|
3 3S 0.00000 -0.49249 0.00000 -0.43616 0.00000
|
||
|
4 4S 0.00000 3.93103 0.00000 3.05030 0.00000
|
||
|
5 5S 0.00000 4.46994 0.00000 8.80902 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.07797
|
||
|
7 6PY 0.11311 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.08029 0.00000 0.13819 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.83814
|
||
|
10 7PY 0.00877 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.04781 0.00000 0.69469 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 3.02714
|
||
|
13 8PY -1.49655 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -2.12415 0.00000 -2.40753 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01859
|
||
|
16 9PY -1.35810 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.93515 0.00000 -1.22873 0.00000
|
||
|
18 10D 0 0.00000 -0.02270 0.00000 0.00290 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.01762
|
||
|
20 10D-1 0.00601 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00297 0.00000 0.03263 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.02688 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.09608 0.00000 0.10490 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.06446
|
||
|
25 11D-1 0.27825 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.21003 0.00000 -0.19647 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.01473 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.54821 0.00000 -1.67615 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.35068
|
||
|
30 12D-1 -0.61123 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.57024 0.00000 -2.49976 0.00000
|
||
|
32 12D-2 0.00000 0.00000 2.25002 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.02758 0.00000 -0.01508 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01340
|
||
|
35 13F-1 -0.02942 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.03413 0.00000 -0.00058 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.01793 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01333
|
||
|
39 13F-3 0.00995 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.25921 0.00000 0.37241 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.07168
|
||
|
42 14F-1 0.33734 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.18669 0.00000 0.36426 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.45366 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.06447
|
||
|
46 14F-3 -0.02801 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00993 0.00000 -0.03002 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00347
|
||
|
49 15G-1 -0.01700 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00379 0.00000 -0.01231 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.05101 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.07565
|
||
|
53 15G-3 0.02683 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 -0.02521 0.00000 0.04141 0.00000
|
||
|
55 15G-4 0.00000 0.00000 -0.05910 0.00000 0.00000
|
||
|
56 2 H 1S -0.02116 0.03864 0.00000 0.04205 0.00000
|
||
|
57 2S -0.63557 0.38689 0.00000 -1.13695 0.00000
|
||
|
58 3S 3.25554 -3.39688 0.00000 -5.04418 0.00000
|
||
|
59 4S 0.71701 -0.23878 0.00000 -0.24399 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.10564 0.00000 0.10423
|
||
|
61 5PY 0.01354 -0.00219 0.00000 0.06174 0.00000
|
||
|
62 5PZ 0.02147 0.02250 0.00000 0.11389 0.00000
|
||
|
63 6PX 0.00000 0.00000 -0.91848 0.00000 -0.85820
|
||
|
64 6PY 0.43389 -0.26037 0.00000 0.10781 0.00000
|
||
|
65 6PZ -0.46760 0.16505 0.00000 -1.44057 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.95308 0.00000 -0.59766
|
||
|
67 7PY -1.96754 2.29344 0.00000 1.34014 0.00000
|
||
|
68 7PZ 1.91214 -1.20221 0.00000 -1.86488 0.00000
|
||
|
69 8D 0 0.00345 -0.01514 0.00000 0.06052 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.06507 0.00000 0.02880
|
||
|
71 8D-1 0.08023 -0.07153 0.00000 0.06146 0.00000
|
||
|
72 8D+2 0.05727 -0.05622 0.00000 0.02562 0.00000
|
||
|
73 8D-2 0.00000 0.00000 -0.04581 0.00000 -0.04169
|
||
|
74 9D 0 0.30255 0.41916 0.00000 -1.05349 0.00000
|
||
|
75 9D+1 0.00000 0.00000 -1.15337 0.00000 -0.65368
|
||
|
76 9D-1 -1.02420 0.93798 0.00000 0.52319 0.00000
|
||
|
77 9D+2 -0.54262 0.95549 0.00000 -0.03331 0.00000
|
||
|
78 9D-2 0.00000 0.00000 1.07196 0.00000 0.94471
|
||
|
79 10F 0 0.00258 0.05677 0.00000 0.03056 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.02056 0.00000 -0.03118
|
||
|
81 10F-1 -0.07746 -0.00314 0.00000 0.06543 0.00000
|
||
|
82 10F+2 -0.04768 0.09363 0.00000 0.03665 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.10241 0.00000 0.06198
|
||
|
84 10F+3 0.00000 0.00000 0.05356 0.00000 0.09702
|
||
|
85 10F-3 0.03267 -0.04307 0.00000 0.02168 0.00000
|
||
|
86 3 H 1S 0.02116 0.03864 0.00000 0.04205 0.00000
|
||
|
87 2S 0.63557 0.38689 0.00000 -1.13695 0.00000
|
||
|
88 3S -3.25554 -3.39688 0.00000 -5.04418 0.00000
|
||
|
89 4S -0.71701 -0.23878 0.00000 -0.24399 0.00000
|
||
|
90 5PX 0.00000 0.00000 -0.10564 0.00000 0.10423
|
||
|
91 5PY 0.01354 0.00219 0.00000 -0.06174 0.00000
|
||
|
92 5PZ -0.02147 0.02250 0.00000 0.11389 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.91848 0.00000 -0.85820
|
||
|
94 6PY 0.43389 0.26037 0.00000 -0.10781 0.00000
|
||
|
95 6PZ 0.46760 0.16505 0.00000 -1.44057 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.95308 0.00000 -0.59766
|
||
|
97 7PY -1.96754 -2.29344 0.00000 -1.34014 0.00000
|
||
|
98 7PZ -1.91214 -1.20221 0.00000 -1.86488 0.00000
|
||
|
99 8D 0 -0.00345 -0.01514 0.00000 0.06052 0.00000
|
||
|
100 8D+1 0.00000 0.00000 -0.06507 0.00000 0.02880
|
||
|
101 8D-1 0.08023 0.07153 0.00000 -0.06146 0.00000
|
||
|
102 8D+2 -0.05727 -0.05622 0.00000 0.02562 0.00000
|
||
|
103 8D-2 0.00000 0.00000 -0.04581 0.00000 0.04169
|
||
|
104 9D 0 -0.30255 0.41916 0.00000 -1.05349 0.00000
|
||
|
105 9D+1 0.00000 0.00000 1.15337 0.00000 -0.65368
|
||
|
106 9D-1 -1.02420 -0.93798 0.00000 -0.52319 0.00000
|
||
|
107 9D+2 0.54262 0.95549 0.00000 -0.03331 0.00000
|
||
|
108 9D-2 0.00000 0.00000 1.07196 0.00000 -0.94471
|
||
|
109 10F 0 -0.00258 0.05677 0.00000 0.03056 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.02056 0.00000 -0.03118
|
||
|
111 10F-1 -0.07746 0.00314 0.00000 -0.06543 0.00000
|
||
|
112 10F+2 0.04768 0.09363 0.00000 0.03665 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.10241 0.00000 -0.06198
|
||
|
114 10F+3 0.00000 0.00000 -0.05356 0.00000 0.09702
|
||
|
115 10F-3 0.03267 0.04307 0.00000 -0.02168 0.00000
|
||
|
41 42 43 44 45
|
||
|
(B2)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 3.13337 3.28740 3.34356 3.45473 3.62426
|
||
|
1 1 O 1S 0.00000 0.00000 -0.06561 -0.05962 0.00000
|
||
|
2 2S 0.00000 0.00000 0.15034 0.08521 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.10512 -0.84946 0.00000
|
||
|
4 4S 0.00000 0.00000 2.91205 6.95415 0.00000
|
||
|
5 5S 0.00000 0.00000 7.88991 7.14311 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.10625 0.06511 0.00000 0.00000 -0.08911
|
||
|
8 6PZ 0.00000 0.00000 0.07075 -0.08586 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.62224 0.08330 0.00000 0.00000 -0.86601
|
||
|
11 7PZ 0.00000 0.00000 0.94154 -0.43638 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -4.40646 6.15263 0.00000 0.00000 3.11477
|
||
|
14 8PZ 0.00000 0.00000 -5.59443 -3.47270 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY -2.02924 2.41736 0.00000 0.00000 0.61366
|
||
|
17 9PZ 0.00000 0.00000 -2.03843 -1.64895 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.02314 -0.00055 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.07096 0.07888 0.00000 0.00000 0.00694
|
||
|
21 10D+2 0.00000 0.00000 0.03114 0.05572 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.04071 0.03643 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.32959 -0.27327 0.00000 0.00000 -0.06489
|
||
|
26 11D+2 0.00000 0.00000 -0.19352 -0.10248 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 2.01195 -0.11169 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 2.28028 -2.26148 0.00000 0.00000 -0.98559
|
||
|
31 12D+2 0.00000 0.00000 -0.13291 -1.68415 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.01621 0.00684 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00679 -0.00725 0.00000 0.00000 0.02709
|
||
|
36 13F+2 0.00000 0.00000 0.01191 -0.04005 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 0.02139 0.01068 0.00000 0.00000 -0.05347
|
||
|
40 14F 0 0.00000 0.00000 0.24768 0.21582 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.50800 0.28936 0.00000 0.00000 -0.34684
|
||
|
43 14F+2 0.00000 0.00000 0.24797 0.97238 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 -0.05777 -0.42960 0.00000 0.00000 0.47414
|
||
|
47 15G 0 0.00000 0.00000 -0.04246 -0.02705 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.03846 0.02306 0.00000 0.00000 0.04355
|
||
|
50 15G+2 0.00000 0.00000 -0.08661 -0.03141 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 -0.03544 0.04604 0.00000 0.00000 0.03823
|
||
|
54 15G+4 0.00000 0.00000 0.00188 0.02742 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.03936 0.02624 0.04222 0.02754 0.01290
|
||
|
57 2S 1.08538 -1.86884 -1.43682 -1.66840 -0.97645
|
||
|
58 3S 6.17750 -5.72938 -4.57067 -5.34255 -0.94120
|
||
|
59 4S 0.26401 -0.11324 -0.15461 -0.00723 0.06821
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.08313 -0.11138 -0.13891 -0.09274 -0.01429
|
||
|
62 5PZ -0.02025 0.12085 -0.03366 0.09738 0.05103
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -1.37069 1.69968 1.79131 1.62175 0.18473
|
||
|
65 6PZ 0.55605 -1.54903 -0.19895 -1.61789 -0.59871
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY -2.85001 1.64716 1.71775 1.62345 -0.21155
|
||
|
68 7PZ 1.07079 -1.80469 -0.39204 -1.34507 -0.58125
|
||
|
69 8D 0 0.04440 0.03979 -0.04371 -0.01671 0.00323
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.08868 -0.01272 0.05194 0.01624 0.02334
|
||
|
72 8D+2 0.03025 0.03889 0.04766 -0.00657 0.08591
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.76063 -0.55308 0.92304 -0.22601 -0.38561
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 -0.20492 1.42601 0.36887 1.22448 0.27126
|
||
|
77 9D+2 -1.23271 0.42438 0.54295 0.81448 -0.82316
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.07065 0.01003 0.04225 -0.00832 -0.04245
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.01248 0.04400 -0.06521 0.05151 0.05436
|
||
|
82 10F+2 -0.08061 0.04184 0.00848 0.05159 0.02165
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.03332 -0.02596 -0.07926 0.00340 0.00510
|
||
|
86 3 H 1S 0.03936 -0.02624 0.04222 0.02754 -0.01290
|
||
|
87 2S -1.08538 1.86884 -1.43682 -1.66840 0.97645
|
||
|
88 3S -6.17750 5.72938 -4.57067 -5.34255 0.94120
|
||
|
89 4S -0.26401 0.11324 -0.15461 -0.00723 -0.06821
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.08313 -0.11138 0.13891 0.09274 -0.01429
|
||
|
92 5PZ 0.02025 -0.12085 -0.03366 0.09738 -0.05103
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -1.37069 1.69968 -1.79131 -1.62175 0.18473
|
||
|
95 6PZ -0.55605 1.54903 -0.19895 -1.61789 0.59871
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -2.85001 1.64716 -1.71775 -1.62345 -0.21155
|
||
|
98 7PZ -1.07079 1.80469 -0.39204 -1.34507 0.58125
|
||
|
99 8D 0 -0.04440 -0.03979 -0.04371 -0.01671 -0.00323
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.08868 -0.01272 -0.05194 -0.01624 0.02334
|
||
|
102 8D+2 -0.03025 -0.03889 0.04766 -0.00657 -0.08591
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.76063 0.55308 0.92304 -0.22601 0.38561
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.20492 1.42601 -0.36887 -1.22448 0.27126
|
||
|
107 9D+2 1.23271 -0.42438 0.54295 0.81448 0.82316
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.07065 -0.01003 0.04225 -0.00832 0.04245
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.01248 0.04400 0.06521 -0.05151 0.05436
|
||
|
112 10F+2 0.08061 -0.04184 0.00848 0.05159 -0.02165
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.03332 -0.02596 0.07926 -0.00340 0.00510
|
||
|
46 47 48 49 50
|
||
|
(A1)--V (B1)--V (A2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 3.82962 3.99539 4.12860 4.19219 4.21389
|
||
|
1 1 O 1S 0.06910 0.00000 0.00000 0.00000 0.00451
|
||
|
2 2S -0.31149 0.00000 0.00000 0.00000 -0.01272
|
||
|
3 3S -2.23116 0.00000 0.00000 0.00000 -0.23274
|
||
|
4 4S 6.56872 0.00000 0.00000 0.00000 0.99205
|
||
|
5 5S 3.65238 0.00000 0.00000 0.00000 0.25614
|
||
|
6 6PX 0.00000 -0.00765 0.00000 0.00686 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00107 0.00000 0.00000 0.00000 0.00206
|
||
|
9 7PX 0.00000 0.00630 0.00000 0.27129 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.32871 0.00000 0.00000 0.00000 0.10985
|
||
|
12 8PX 0.00000 -0.31330 0.00000 -1.76742 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -1.80900 0.00000 0.00000 0.00000 -1.66595
|
||
|
15 9PX 0.00000 -0.23315 0.00000 -0.62344 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.90836 0.00000 0.00000 0.00000 -0.59738
|
||
|
18 10D 0 0.00353 0.00000 0.00000 0.00000 -0.00777
|
||
|
19 10D+1 0.00000 0.00644 0.00000 0.00951 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.01141 0.00000 0.00000 0.00000 -0.00619
|
||
|
22 10D-2 0.00000 0.00000 -0.00103 0.00000 0.00000
|
||
|
23 11D 0 -0.07190 0.00000 0.00000 0.00000 -0.54678
|
||
|
24 11D+1 0.00000 -0.38887 0.00000 -0.75598 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.09945 0.00000 0.00000 0.00000 -0.28984
|
||
|
27 11D-2 0.00000 0.00000 -0.77559 0.00000 0.00000
|
||
|
28 12D 0 -0.17781 0.00000 0.00000 0.00000 2.09397
|
||
|
29 12D+1 0.00000 0.26353 0.00000 1.87839 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.62741 0.00000 0.00000 0.00000 0.79782
|
||
|
32 12D-2 0.00000 0.00000 1.80777 0.00000 0.00000
|
||
|
33 13F 0 0.01304 0.00000 0.00000 0.00000 0.08656
|
||
|
34 13F+1 0.00000 -0.06022 0.00000 0.07174 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.09435 0.00000 0.00000 0.00000 0.01396
|
||
|
37 13F-2 0.00000 0.00000 0.06837 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.05760 0.00000 -0.03420 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.10603 0.00000 0.00000 0.00000 -1.24663
|
||
|
41 14F+1 0.00000 0.78437 0.00000 -0.99959 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.64203 0.00000 0.00000 0.00000 -0.02951
|
||
|
44 14F-2 0.00000 0.00000 -1.24113 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.88326 0.00000 0.70832 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00049 0.00000 0.00000 0.00000 -0.00053
|
||
|
48 15G+1 0.00000 -0.00040 0.00000 -0.00246 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00421 0.00000 0.00000 0.00000 -0.04139
|
||
|
51 15G-2 0.00000 0.00000 0.06648 0.00000 0.00000
|
||
|
52 15G+3 0.00000 -0.04161 0.00000 -0.08776 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00863 0.00000 0.00000 0.00000 -0.03433
|
||
|
55 15G-4 0.00000 0.00000 -0.06382 0.00000 0.00000
|
||
|
56 2 H 1S -0.04749 0.00000 0.00000 0.00000 -0.06283
|
||
|
57 2S 0.07188 0.00000 0.00000 0.00000 -0.01876
|
||
|
58 3S -4.10845 0.00000 0.00000 0.00000 -0.63097
|
||
|
59 4S 0.21772 0.00000 0.00000 0.00000 0.13743
|
||
|
60 5PX 0.00000 -0.01752 0.06184 -0.06768 0.00000
|
||
|
61 5PY -0.11532 0.00000 0.00000 0.00000 -0.13332
|
||
|
62 5PZ 0.09916 0.00000 0.00000 0.00000 0.00929
|
||
|
63 6PX 0.00000 0.14321 -0.76670 0.81413 0.00000
|
||
|
64 6PY 0.84144 0.00000 0.00000 0.00000 1.01900
|
||
|
65 6PZ -0.81540 0.00000 0.00000 0.00000 0.41904
|
||
|
66 7PX 0.00000 0.23586 -0.56613 0.73189 0.00000
|
||
|
67 7PY 1.32997 0.00000 0.00000 0.00000 0.33978
|
||
|
68 7PZ -1.18137 0.00000 0.00000 0.00000 0.50783
|
||
|
69 8D 0 -0.00868 0.00000 0.00000 0.00000 0.07857
|
||
|
70 8D+1 0.00000 -0.01305 -0.07537 0.04732 0.00000
|
||
|
71 8D-1 0.00165 0.00000 0.00000 0.00000 -0.00642
|
||
|
72 8D+2 0.01172 0.00000 0.00000 0.00000 0.01956
|
||
|
73 8D-2 0.00000 -0.06603 0.07546 -0.03875 0.00000
|
||
|
74 9D 0 -0.09159 0.00000 0.00000 0.00000 0.31684
|
||
|
75 9D+1 0.00000 0.42493 -0.34416 0.18205 0.00000
|
||
|
76 9D-1 0.81552 0.00000 0.00000 0.00000 -0.15096
|
||
|
77 9D+2 0.37993 0.00000 0.00000 0.00000 0.49529
|
||
|
78 9D-2 0.00000 0.17920 0.36875 -0.74690 0.00000
|
||
|
79 10F 0 0.04387 0.00000 0.00000 0.00000 0.09452
|
||
|
80 10F+1 0.00000 -0.01510 -0.09450 0.00820 0.00000
|
||
|
81 10F-1 0.09726 0.00000 0.00000 0.00000 -0.13649
|
||
|
82 10F+2 0.11227 0.00000 0.00000 0.00000 0.05556
|
||
|
83 10F-2 0.00000 -0.06453 0.16963 -0.14667 0.00000
|
||
|
84 10F+3 0.00000 -0.06507 0.13101 -0.12189 0.00000
|
||
|
85 10F-3 -0.08149 0.00000 0.00000 0.00000 -0.12378
|
||
|
86 3 H 1S -0.04749 0.00000 0.00000 0.00000 -0.06283
|
||
|
87 2S 0.07188 0.00000 0.00000 0.00000 -0.01876
|
||
|
88 3S -4.10845 0.00000 0.00000 0.00000 -0.63097
|
||
|
89 4S 0.21772 0.00000 0.00000 0.00000 0.13743
|
||
|
90 5PX 0.00000 -0.01752 -0.06184 -0.06768 0.00000
|
||
|
91 5PY 0.11532 0.00000 0.00000 0.00000 0.13332
|
||
|
92 5PZ 0.09916 0.00000 0.00000 0.00000 0.00929
|
||
|
93 6PX 0.00000 0.14321 0.76670 0.81413 0.00000
|
||
|
94 6PY -0.84144 0.00000 0.00000 0.00000 -1.01900
|
||
|
95 6PZ -0.81540 0.00000 0.00000 0.00000 0.41904
|
||
|
96 7PX 0.00000 0.23586 0.56613 0.73189 0.00000
|
||
|
97 7PY -1.32997 0.00000 0.00000 0.00000 -0.33978
|
||
|
98 7PZ -1.18137 0.00000 0.00000 0.00000 0.50783
|
||
|
99 8D 0 -0.00868 0.00000 0.00000 0.00000 0.07857
|
||
|
100 8D+1 0.00000 -0.01305 0.07537 0.04732 0.00000
|
||
|
101 8D-1 -0.00165 0.00000 0.00000 0.00000 0.00642
|
||
|
102 8D+2 0.01172 0.00000 0.00000 0.00000 0.01956
|
||
|
103 8D-2 0.00000 0.06603 0.07546 0.03875 0.00000
|
||
|
104 9D 0 -0.09159 0.00000 0.00000 0.00000 0.31684
|
||
|
105 9D+1 0.00000 0.42493 0.34416 0.18205 0.00000
|
||
|
106 9D-1 -0.81552 0.00000 0.00000 0.00000 0.15096
|
||
|
107 9D+2 0.37993 0.00000 0.00000 0.00000 0.49529
|
||
|
108 9D-2 0.00000 -0.17920 0.36875 0.74690 0.00000
|
||
|
109 10F 0 0.04387 0.00000 0.00000 0.00000 0.09452
|
||
|
110 10F+1 0.00000 -0.01510 0.09450 0.00820 0.00000
|
||
|
111 10F-1 -0.09726 0.00000 0.00000 0.00000 0.13649
|
||
|
112 10F+2 0.11227 0.00000 0.00000 0.00000 0.05556
|
||
|
113 10F-2 0.00000 0.06453 0.16963 0.14667 0.00000
|
||
|
114 10F+3 0.00000 -0.06507 -0.13101 -0.12189 0.00000
|
||
|
115 10F-3 0.08149 0.00000 0.00000 0.00000 0.12378
|
||
|
51 52 53 54 55
|
||
|
(B2)--V (A1)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 4.43274 4.49632 4.69613 4.73985 4.78977
|
||
|
1 1 O 1S 0.00000 0.03537 -0.03410 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.18867 0.16595 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.96770 1.32069 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.00845 -2.21193 0.00000 0.00000
|
||
|
5 5S 0.00000 2.50193 0.10678 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.05521 0.00000
|
||
|
7 6PY -0.11600 0.00000 0.00000 0.00000 -0.03204
|
||
|
8 6PZ 0.00000 0.07173 -0.07641 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.52554 0.00000
|
||
|
10 7PY -1.22654 0.00000 0.00000 0.00000 -0.30601
|
||
|
11 7PZ 0.00000 0.55108 -0.47567 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 2.82967 0.00000
|
||
|
13 8PY 3.81824 0.00000 0.00000 0.00000 -2.08326
|
||
|
14 8PZ 0.00000 -0.50461 2.90036 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.28477 0.00000
|
||
|
16 9PY 1.01739 0.00000 0.00000 0.00000 0.27495
|
||
|
17 9PZ 0.00000 -0.89484 0.15300 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.02075 0.02252 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.03701 0.00000
|
||
|
20 10D-1 0.01731 0.00000 0.00000 0.00000 -0.00787
|
||
|
21 10D+2 0.00000 -0.01903 -0.01533 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.64766 -0.82509 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.88580 0.00000
|
||
|
25 11D-1 0.23621 0.00000 0.00000 0.00000 0.71324
|
||
|
26 11D+2 0.00000 0.88304 -0.08283 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.33527 -1.30072 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -1.05598 0.00000
|
||
|
30 12D-1 -2.39260 0.00000 0.00000 0.00000 -1.62366
|
||
|
31 12D+2 0.00000 -1.53464 -0.12270 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.01553 -0.04333 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.01641 0.00000
|
||
|
35 13F-1 -0.01615 0.00000 0.00000 0.00000 -0.11774
|
||
|
36 13F+2 0.00000 -0.06075 0.00739 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 0.07963 0.00000
|
||
|
39 13F-3 0.08144 0.00000 0.00000 0.00000 -0.02100
|
||
|
40 14F 0 0.00000 0.30959 0.59690 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.40418 0.00000
|
||
|
42 14F-1 0.22431 0.00000 0.00000 0.00000 2.12588
|
||
|
43 14F+2 0.00000 0.86160 -0.58841 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 -1.37022 0.00000
|
||
|
46 14F-3 -1.35375 0.00000 0.00000 0.00000 0.76981
|
||
|
47 15G 0 0.00000 -0.03871 0.02395 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.04414 0.00000 0.00000 0.00000 -0.12282
|
||
|
50 15G+2 0.00000 -0.05732 0.02319 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.03052 0.00000
|
||
|
53 15G-3 0.08276 0.00000 0.00000 0.00000 -0.00635
|
||
|
54 15G+4 0.00000 0.03031 -0.01660 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.08699 0.13422 0.02776 0.00000 0.12276
|
||
|
57 2S -2.71430 -1.16211 1.18590 0.00000 -0.70419
|
||
|
58 3S 0.07645 -0.35445 0.03308 0.00000 1.00004
|
||
|
59 4S -0.11213 -0.14702 -0.09195 0.00000 -0.26461
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.10696 0.00000
|
||
|
61 5PY 0.08603 0.15796 0.09003 0.00000 0.07414
|
||
|
62 5PZ -0.02100 -0.10254 0.05225 0.00000 -0.21137
|
||
|
63 6PX 0.00000 0.00000 0.00000 -1.35610 0.00000
|
||
|
64 6PY 0.18907 -0.39826 -1.31627 0.00000 0.35668
|
||
|
65 6PZ -0.78015 0.05239 -0.37679 0.00000 1.64818
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.53744 0.00000
|
||
|
67 7PY -0.75894 -0.07476 0.00120 0.00000 -0.12620
|
||
|
68 7PZ -0.07619 0.10407 -0.43115 0.00000 0.62339
|
||
|
69 8D 0 0.00921 -0.01563 0.07123 0.00000 0.03956
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.02664 0.00000
|
||
|
71 8D-1 0.14232 0.09701 -0.13253 0.00000 0.00532
|
||
|
72 8D+2 0.09203 0.07772 0.01129 0.00000 0.05826
|
||
|
73 8D-2 0.00000 0.00000 0.00000 -0.04478 0.00000
|
||
|
74 9D 0 -0.53407 -0.13625 -0.71430 0.00000 1.18878
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.79962 0.00000
|
||
|
76 9D-1 -0.39289 -0.58379 0.37662 0.00000 -0.66980
|
||
|
77 9D+2 -0.71982 -0.37182 -0.48881 0.00000 0.11094
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.95960 0.00000
|
||
|
79 10F 0 -0.01352 -0.06058 -0.06778 0.00000 0.06336
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.01576 0.00000
|
||
|
81 10F-1 0.07716 -0.02253 -0.09477 0.00000 -0.28888
|
||
|
82 10F+2 -0.04111 -0.00733 -0.09100 0.00000 -0.04190
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.11685 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 -0.02424 0.00000
|
||
|
85 10F-3 -0.01187 -0.02501 0.02123 0.00000 -0.02735
|
||
|
86 3 H 1S -0.08699 0.13422 0.02776 0.00000 -0.12276
|
||
|
87 2S 2.71430 -1.16211 1.18590 0.00000 0.70419
|
||
|
88 3S -0.07645 -0.35445 0.03308 0.00000 -1.00004
|
||
|
89 4S 0.11213 -0.14702 -0.09195 0.00000 0.26461
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.10696 0.00000
|
||
|
91 5PY 0.08603 -0.15796 -0.09003 0.00000 0.07414
|
||
|
92 5PZ 0.02100 -0.10254 0.05225 0.00000 0.21137
|
||
|
93 6PX 0.00000 0.00000 0.00000 -1.35610 0.00000
|
||
|
94 6PY 0.18907 0.39826 1.31627 0.00000 0.35668
|
||
|
95 6PZ 0.78015 0.05239 -0.37679 0.00000 -1.64818
|
||
|
96 7PX 0.00000 0.00000 0.00000 -0.53744 0.00000
|
||
|
97 7PY -0.75894 0.07476 -0.00120 0.00000 -0.12620
|
||
|
98 7PZ 0.07619 0.10407 -0.43115 0.00000 -0.62339
|
||
|
99 8D 0 -0.00921 -0.01563 0.07123 0.00000 -0.03956
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.02664 0.00000
|
||
|
101 8D-1 0.14232 -0.09701 0.13253 0.00000 0.00532
|
||
|
102 8D+2 -0.09203 0.07772 0.01129 0.00000 -0.05826
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.04478 0.00000
|
||
|
104 9D 0 0.53407 -0.13625 -0.71430 0.00000 -1.18878
|
||
|
105 9D+1 0.00000 0.00000 0.00000 -0.79962 0.00000
|
||
|
106 9D-1 -0.39289 0.58379 -0.37662 0.00000 -0.66980
|
||
|
107 9D+2 0.71982 -0.37182 -0.48881 0.00000 -0.11094
|
||
|
108 9D-2 0.00000 0.00000 0.00000 -0.95960 0.00000
|
||
|
109 10F 0 0.01352 -0.06058 -0.06778 0.00000 -0.06336
|
||
|
110 10F+1 0.00000 0.00000 0.00000 -0.01576 0.00000
|
||
|
111 10F-1 0.07716 0.02253 0.09477 0.00000 -0.28888
|
||
|
112 10F+2 0.04111 -0.00733 -0.09100 0.00000 0.04190
|
||
|
113 10F-2 0.00000 0.00000 0.00000 -0.11685 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 -0.02424 0.00000
|
||
|
115 10F-3 -0.01187 0.02501 -0.02123 0.00000 -0.02735
|
||
|
56 57 58 59 60
|
||
|
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 4.91599 5.35401 5.38492 5.96333 6.09887
|
||
|
1 1 O 1S 0.00000 0.00000 0.03785 0.00000 0.02339
|
||
|
2 2S 0.00000 0.00000 -0.21843 0.00000 -0.13810
|
||
|
3 3S 0.00000 0.00000 -2.64107 0.00000 -1.55437
|
||
|
4 4S 0.00000 0.00000 8.32908 0.00000 4.47060
|
||
|
5 5S 0.00000 0.00000 4.93644 0.00000 2.79288
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.01914 0.00000
|
||
|
7 6PY 0.00000 -0.02555 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.00085 0.00000 -0.00996
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.06125 0.00000
|
||
|
10 7PY 0.00000 0.16229 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.19272 0.00000 -0.01274
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.48382 0.00000
|
||
|
13 8PY 0.00000 4.47943 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -3.51522 0.00000 -1.97831
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.03306 0.00000
|
||
|
16 9PY 0.00000 0.89004 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.97025 0.00000 -0.45404
|
||
|
18 10D 0 0.00000 0.00000 -0.00303 0.00000 -0.01331
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00399 0.00000
|
||
|
20 10D-1 0.00000 0.07175 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.06531 0.00000 0.01382
|
||
|
22 10D-2 0.03411 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.05062 0.00000 0.12538
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.15680 0.00000
|
||
|
25 11D-1 0.00000 -1.82813 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -1.25675 0.00000 -0.54153
|
||
|
27 11D-2 -0.90343 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.75944 0.00000 -0.48072
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.26586 0.00000
|
||
|
30 12D-1 0.00000 -1.75445 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -1.72611 0.00000 -1.11639
|
||
|
32 12D-2 -1.57627 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.01475 0.00000 0.01757
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.01785 0.00000
|
||
|
35 13F-1 0.00000 -0.01249 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.01810 0.00000 0.00663
|
||
|
37 13F-2 -0.08495 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.00812 0.00000
|
||
|
39 13F-3 0.00000 -0.01410 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 1.15505 0.00000 0.33138
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.36591 0.00000
|
||
|
42 14F-1 0.00000 1.35184 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 1.24918 0.00000 0.85957
|
||
|
44 14F-2 1.69474 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.27261 0.00000
|
||
|
46 14F-3 0.00000 -0.22939 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.01322 0.00000 -0.06796
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.07467 0.00000
|
||
|
49 15G-1 0.00000 -0.00682 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.05281 0.00000 0.01731
|
||
|
51 15G-2 -0.02010 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.01830 0.00000
|
||
|
53 15G-3 0.00000 -0.00510 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 -0.00727 0.00000 0.03603
|
||
|
55 15G-4 0.00487 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.15965 -0.11091 0.00000 -0.04101
|
||
|
57 2S 0.00000 -2.09364 -2.54805 0.00000 -1.45560
|
||
|
58 3S 0.00000 -3.71934 -3.97261 0.00000 -2.10629
|
||
|
59 4S 0.00000 0.22527 0.10804 0.00000 0.02497
|
||
|
60 5PX -0.12100 0.00000 0.00000 0.05743 0.00000
|
||
|
61 5PY 0.00000 -0.29164 -0.11714 0.00000 -0.19234
|
||
|
62 5PZ 0.00000 0.15959 0.19169 0.00000 0.07566
|
||
|
63 6PX 1.42051 0.00000 0.00000 -0.32678 0.00000
|
||
|
64 6PY 0.00000 2.40960 1.63339 0.00000 0.94816
|
||
|
65 6PZ 0.00000 -1.08066 -2.20271 0.00000 -1.08891
|
||
|
66 7PX 0.55092 0.00000 0.00000 -0.04911 0.00000
|
||
|
67 7PY 0.00000 1.21849 0.93528 0.00000 0.45431
|
||
|
68 7PZ 0.00000 -0.60863 -1.00333 0.00000 -0.63688
|
||
|
69 8D 0 0.00000 -0.04773 0.01272 0.00000 0.01851
|
||
|
70 8D+1 -0.03598 0.00000 0.00000 0.01942 0.00000
|
||
|
71 8D-1 0.00000 0.06472 0.12293 0.00000 0.05869
|
||
|
72 8D+2 0.00000 0.05816 0.12053 0.00000 0.09195
|
||
|
73 8D-2 0.03525 0.00000 0.00000 -0.04726 0.00000
|
||
|
74 9D 0 0.00000 0.41966 -0.41830 0.00000 -0.27172
|
||
|
75 9D+1 0.77715 0.00000 0.00000 -0.10394 0.00000
|
||
|
76 9D-1 0.00000 0.63850 0.88227 0.00000 0.43450
|
||
|
77 9D+2 0.00000 0.78693 0.16971 0.00000 0.10361
|
||
|
78 9D-2 -0.98437 0.00000 0.00000 0.19221 0.00000
|
||
|
79 10F 0 0.00000 0.08818 0.05516 0.00000 0.17762
|
||
|
80 10F+1 0.03769 0.00000 0.00000 -0.27957 0.00000
|
||
|
81 10F-1 0.00000 0.10777 0.09999 0.00000 0.22887
|
||
|
82 10F+2 0.00000 0.19439 0.44049 0.00000 -0.33688
|
||
|
83 10F-2 -0.00866 0.00000 0.00000 -0.40490 0.00000
|
||
|
84 10F+3 -0.09640 0.00000 0.00000 0.48433 0.00000
|
||
|
85 10F-3 0.00000 -0.20248 0.03655 0.00000 -0.45882
|
||
|
86 3 H 1S 0.00000 0.15965 -0.11091 0.00000 -0.04101
|
||
|
87 2S 0.00000 2.09364 -2.54805 0.00000 -1.45560
|
||
|
88 3S 0.00000 3.71934 -3.97261 0.00000 -2.10629
|
||
|
89 4S 0.00000 -0.22527 0.10804 0.00000 0.02497
|
||
|
90 5PX 0.12100 0.00000 0.00000 0.05743 0.00000
|
||
|
91 5PY 0.00000 -0.29164 0.11714 0.00000 0.19234
|
||
|
92 5PZ 0.00000 -0.15959 0.19169 0.00000 0.07566
|
||
|
93 6PX -1.42051 0.00000 0.00000 -0.32678 0.00000
|
||
|
94 6PY 0.00000 2.40960 -1.63339 0.00000 -0.94816
|
||
|
95 6PZ 0.00000 1.08066 -2.20271 0.00000 -1.08891
|
||
|
96 7PX -0.55092 0.00000 0.00000 -0.04911 0.00000
|
||
|
97 7PY 0.00000 1.21849 -0.93528 0.00000 -0.45431
|
||
|
98 7PZ 0.00000 0.60863 -1.00333 0.00000 -0.63688
|
||
|
99 8D 0 0.00000 0.04773 0.01272 0.00000 0.01851
|
||
|
100 8D+1 0.03598 0.00000 0.00000 0.01942 0.00000
|
||
|
101 8D-1 0.00000 0.06472 -0.12293 0.00000 -0.05869
|
||
|
102 8D+2 0.00000 -0.05816 0.12053 0.00000 0.09195
|
||
|
103 8D-2 0.03525 0.00000 0.00000 0.04726 0.00000
|
||
|
104 9D 0 0.00000 -0.41966 -0.41830 0.00000 -0.27172
|
||
|
105 9D+1 -0.77715 0.00000 0.00000 -0.10394 0.00000
|
||
|
106 9D-1 0.00000 0.63850 -0.88227 0.00000 -0.43450
|
||
|
107 9D+2 0.00000 -0.78693 0.16971 0.00000 0.10361
|
||
|
108 9D-2 -0.98437 0.00000 0.00000 -0.19221 0.00000
|
||
|
109 10F 0 0.00000 -0.08818 0.05516 0.00000 0.17762
|
||
|
110 10F+1 -0.03769 0.00000 0.00000 -0.27957 0.00000
|
||
|
111 10F-1 0.00000 0.10777 -0.09999 0.00000 -0.22887
|
||
|
112 10F+2 0.00000 -0.19439 0.44049 0.00000 -0.33688
|
||
|
113 10F-2 -0.00866 0.00000 0.00000 0.40490 0.00000
|
||
|
114 10F+3 0.09640 0.00000 0.00000 0.48433 0.00000
|
||
|
115 10F-3 0.00000 -0.20248 -0.03655 0.00000 0.45882
|
||
|
61 62 63 64 65
|
||
|
(A2)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 6.24213 6.31779 6.73125 6.76823 7.06575
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00078 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.01240 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.28350 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 1.15813 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.75555 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.03478 0.00000 0.00000 0.03924
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.06071 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.19569 0.00000 0.00000 0.36680
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.10961 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.22608 0.00000 0.00000 -0.86627
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.27802 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.25465 0.00000 0.00000 -0.57233
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.11762 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.00061 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00073 0.00000 0.00000 0.04007
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.02152 0.00000
|
||
|
22 10D-2 -0.00531 0.00000 -0.01157 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.29367 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.20941 0.00000 0.00000 0.01558
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.00849 0.00000
|
||
|
27 11D-2 0.05019 0.00000 -0.14179 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -1.12358 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.50561 0.00000 0.00000 0.92164
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.54498 0.00000
|
||
|
32 12D-2 0.39537 0.00000 -0.19662 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.04430 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00723 0.00000 0.00000 -0.04511
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.00072 0.00000
|
||
|
37 13F-2 0.00573 0.00000 0.04429 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00294 0.00000 0.00000 0.02521
|
||
|
40 14F 0 0.00000 0.00000 0.00000 1.02688 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.16951 0.00000 0.00000 -0.32439
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.25074 0.00000
|
||
|
44 14F-2 -0.53538 0.00000 -0.07419 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.34906 0.00000 0.00000 -0.54819
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.02711 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.02368 0.00000 0.00000 0.10612
|
||
|
50 15G+2 0.00000 0.00000 0.00000 -0.01059 0.00000
|
||
|
51 15G-2 -0.00484 0.00000 -0.08340 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.01891 0.00000 0.00000 -0.06783
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.08514 0.00000
|
||
|
55 15G-4 -0.06778 0.00000 -0.02321 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.02184 0.00000 0.05580 -0.00298
|
||
|
57 2S 0.00000 -0.66583 0.00000 -0.46813 0.43214
|
||
|
58 3S 0.00000 -0.40544 0.00000 -0.44972 0.90446
|
||
|
59 4S 0.00000 0.03878 0.00000 -0.04618 -0.00643
|
||
|
60 5PX 0.04164 0.00000 -0.10866 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.12825 0.00000 0.15399 0.35397
|
||
|
62 5PZ 0.00000 0.03156 0.00000 0.03119 0.07220
|
||
|
63 6PX -0.37176 0.00000 0.14934 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.41503 0.00000 -0.27900 -0.64558
|
||
|
65 6PZ 0.00000 -0.30577 0.00000 -0.69851 -0.16430
|
||
|
66 7PX -0.09789 0.00000 -0.00940 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.06712 0.00000 0.06516 -0.07991
|
||
|
68 7PZ 0.00000 -0.13710 0.00000 -0.44217 0.19229
|
||
|
69 8D 0 0.00000 0.02932 0.00000 0.06738 0.07789
|
||
|
70 8D+1 0.01697 0.00000 0.06775 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.05069 0.00000 0.01059 -0.06832
|
||
|
72 8D+2 0.00000 -0.01476 0.00000 0.04883 0.11381
|
||
|
73 8D-2 -0.03428 0.00000 0.16909 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.09111 0.00000 -0.30839 -0.32609
|
||
|
75 9D+1 -0.16736 0.00000 0.10187 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.06582 0.00000 0.36043 0.00965
|
||
|
77 9D+2 0.00000 -0.01352 0.00000 -0.33139 0.08161
|
||
|
78 9D-2 0.21613 0.00000 -0.00318 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.26623 0.00000 0.62010 -0.40520
|
||
|
80 10F+1 0.57772 0.00000 0.34236 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.34355 0.00000 0.23728 0.01164
|
||
|
82 10F+2 0.00000 0.43871 0.00000 -0.08713 0.28829
|
||
|
83 10F-2 0.38948 0.00000 -0.28609 0.00000 0.00000
|
||
|
84 10F+3 -0.15244 0.00000 0.54374 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.34970 0.00000 0.42745 -0.52875
|
||
|
86 3 H 1S 0.00000 0.02184 0.00000 0.05580 0.00298
|
||
|
87 2S 0.00000 0.66583 0.00000 -0.46813 -0.43214
|
||
|
88 3S 0.00000 0.40544 0.00000 -0.44972 -0.90446
|
||
|
89 4S 0.00000 -0.03878 0.00000 -0.04618 0.00643
|
||
|
90 5PX -0.04164 0.00000 0.10866 0.00000 0.00000
|
||
|
91 5PY 0.00000 -0.12825 0.00000 -0.15399 0.35397
|
||
|
92 5PZ 0.00000 -0.03156 0.00000 0.03119 -0.07220
|
||
|
93 6PX 0.37176 0.00000 -0.14934 0.00000 0.00000
|
||
|
94 6PY 0.00000 0.41503 0.00000 0.27900 -0.64558
|
||
|
95 6PZ 0.00000 0.30577 0.00000 -0.69851 0.16430
|
||
|
96 7PX 0.09789 0.00000 0.00940 0.00000 0.00000
|
||
|
97 7PY 0.00000 -0.06712 0.00000 -0.06516 -0.07991
|
||
|
98 7PZ 0.00000 0.13710 0.00000 -0.44217 -0.19229
|
||
|
99 8D 0 0.00000 -0.02932 0.00000 0.06738 -0.07789
|
||
|
100 8D+1 -0.01697 0.00000 -0.06775 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.05069 0.00000 -0.01059 -0.06832
|
||
|
102 8D+2 0.00000 0.01476 0.00000 0.04883 -0.11381
|
||
|
103 8D-2 -0.03428 0.00000 0.16909 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.09111 0.00000 -0.30839 0.32609
|
||
|
105 9D+1 0.16736 0.00000 -0.10187 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.06582 0.00000 -0.36043 0.00965
|
||
|
107 9D+2 0.00000 0.01352 0.00000 -0.33139 -0.08161
|
||
|
108 9D-2 0.21613 0.00000 -0.00318 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.26623 0.00000 0.62010 0.40520
|
||
|
110 10F+1 -0.57772 0.00000 -0.34236 0.00000 0.00000
|
||
|
111 10F-1 0.00000 -0.34355 0.00000 -0.23728 0.01164
|
||
|
112 10F+2 0.00000 -0.43871 0.00000 -0.08713 -0.28829
|
||
|
113 10F-2 0.38948 0.00000 -0.28609 0.00000 0.00000
|
||
|
114 10F+3 0.15244 0.00000 -0.54374 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.34970 0.00000 -0.42745 -0.52875
|
||
|
66 67 68 69 70
|
||
|
(B2)--V (B1)--V (B1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 7.26477 7.29933 7.35824 7.43437 7.53811
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.14422 0.15543 0.00000 0.00000
|
||
|
7 6PY -0.17190 0.00000 0.00000 0.00000 -0.08522
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.06071 -0.07319 0.00000 0.00000
|
||
|
10 7PY -0.34331 0.00000 0.00000 0.00000 -1.00176
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.01241 1.31874 0.00000 0.00000
|
||
|
13 8PY -0.45465 0.00000 0.00000 0.00000 2.55323
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.09324 0.27895 0.00000 0.00000
|
||
|
16 9PY -0.39028 0.00000 0.00000 0.00000 0.44392
|
||
|
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 0.03871 0.02228 0.00000 0.00000
|
||
|
20 10D-1 -0.04730 0.00000 0.00000 0.00000 -0.09730
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.03955 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.28895 -0.67889 0.00000 0.00000
|
||
|
25 11D-1 -0.14581 0.00000 0.00000 0.00000 0.51564
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.82703 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.04672 -0.66579 0.00000 0.00000
|
||
|
30 12D-1 -0.51060 0.00000 0.00000 0.00000 -0.67524
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.51625 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.02757 -0.04309 0.00000 0.00000
|
||
|
35 13F-1 -0.08164 0.00000 0.00000 0.00000 -0.05094
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.06250 0.00000
|
||
|
38 13F+3 0.00000 0.07238 0.01618 0.00000 0.00000
|
||
|
39 13F-3 -0.03241 0.00000 0.00000 0.00000 0.03406
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.51554 0.60540 0.00000 0.00000
|
||
|
42 14F-1 0.71928 0.00000 0.00000 0.00000 -0.61598
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.51575 0.00000
|
||
|
45 14F+3 0.00000 -0.85905 -0.01281 0.00000 0.00000
|
||
|
46 14F-3 0.38422 0.00000 0.00000 0.00000 -0.64799
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 -0.09156 0.07026 0.00000 0.00000
|
||
|
49 15G-1 -0.08256 0.00000 0.00000 0.00000 0.15840
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.01969 0.00000
|
||
|
52 15G+3 0.00000 0.03548 0.05154 0.00000 0.00000
|
||
|
53 15G-3 -0.01453 0.00000 0.00000 0.00000 0.03419
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 -0.02189 0.00000
|
||
|
56 2 H 1S 0.02481 0.00000 0.00000 0.00000 0.14000
|
||
|
57 2S -0.32174 0.00000 0.00000 0.00000 -0.97145
|
||
|
58 3S 0.28110 0.00000 0.00000 0.00000 0.03659
|
||
|
59 4S 0.06047 0.00000 0.00000 0.00000 0.04823
|
||
|
60 5PX 0.00000 -0.37246 -0.51202 -0.72596 0.00000
|
||
|
61 5PY 0.17876 0.00000 0.00000 0.00000 -0.18064
|
||
|
62 5PZ 0.54784 0.00000 0.00000 0.00000 -0.00991
|
||
|
63 6PX 0.00000 0.00139 0.05259 0.20829 0.00000
|
||
|
64 6PY 0.18612 0.00000 0.00000 0.00000 -0.12594
|
||
|
65 6PZ -0.14796 0.00000 0.00000 0.00000 -0.59055
|
||
|
66 7PX 0.00000 -0.35368 -0.59844 -0.62402 0.00000
|
||
|
67 7PY 0.23685 0.00000 0.00000 0.00000 -0.66433
|
||
|
68 7PZ 0.71928 0.00000 0.00000 0.00000 -0.28188
|
||
|
69 8D 0 0.07246 0.00000 0.00000 0.00000 0.22254
|
||
|
70 8D+1 0.00000 -0.01366 -0.05428 0.07824 0.00000
|
||
|
71 8D-1 -0.08949 0.00000 0.00000 0.00000 -0.08362
|
||
|
72 8D+2 0.03232 0.00000 0.00000 0.00000 0.11607
|
||
|
73 8D-2 0.00000 0.04929 -0.07762 -0.03543 0.00000
|
||
|
74 9D 0 0.65093 0.00000 0.00000 0.00000 -0.85892
|
||
|
75 9D+1 0.00000 -0.57955 -0.18246 -0.47229 0.00000
|
||
|
76 9D-1 -0.27571 0.00000 0.00000 0.00000 -0.18379
|
||
|
77 9D+2 0.22329 0.00000 0.00000 0.00000 -0.70302
|
||
|
78 9D-2 0.00000 0.14818 0.68520 0.56799 0.00000
|
||
|
79 10F 0 0.27092 0.00000 0.00000 0.00000 -0.68861
|
||
|
80 10F+1 0.00000 -0.74011 0.33249 -0.20283 0.00000
|
||
|
81 10F-1 -0.66003 0.00000 0.00000 0.00000 0.13481
|
||
|
82 10F+2 -0.25261 0.00000 0.00000 0.00000 -0.57859
|
||
|
83 10F-2 0.00000 0.42254 0.38837 0.56789 0.00000
|
||
|
84 10F+3 0.00000 -0.02793 0.60319 0.34864 0.00000
|
||
|
85 10F-3 -0.11214 0.00000 0.00000 0.00000 0.24711
|
||
|
86 3 H 1S -0.02481 0.00000 0.00000 0.00000 -0.14000
|
||
|
87 2S 0.32174 0.00000 0.00000 0.00000 0.97145
|
||
|
88 3S -0.28110 0.00000 0.00000 0.00000 -0.03659
|
||
|
89 4S -0.06047 0.00000 0.00000 0.00000 -0.04823
|
||
|
90 5PX 0.00000 -0.37246 -0.51202 0.72596 0.00000
|
||
|
91 5PY 0.17876 0.00000 0.00000 0.00000 -0.18064
|
||
|
92 5PZ -0.54784 0.00000 0.00000 0.00000 0.00991
|
||
|
93 6PX 0.00000 0.00139 0.05259 -0.20829 0.00000
|
||
|
94 6PY 0.18612 0.00000 0.00000 0.00000 -0.12594
|
||
|
95 6PZ 0.14796 0.00000 0.00000 0.00000 0.59055
|
||
|
96 7PX 0.00000 -0.35368 -0.59844 0.62402 0.00000
|
||
|
97 7PY 0.23685 0.00000 0.00000 0.00000 -0.66433
|
||
|
98 7PZ -0.71928 0.00000 0.00000 0.00000 0.28188
|
||
|
99 8D 0 -0.07246 0.00000 0.00000 0.00000 -0.22254
|
||
|
100 8D+1 0.00000 -0.01366 -0.05428 -0.07824 0.00000
|
||
|
101 8D-1 -0.08949 0.00000 0.00000 0.00000 -0.08362
|
||
|
102 8D+2 -0.03232 0.00000 0.00000 0.00000 -0.11607
|
||
|
103 8D-2 0.00000 -0.04929 0.07762 -0.03543 0.00000
|
||
|
104 9D 0 -0.65093 0.00000 0.00000 0.00000 0.85892
|
||
|
105 9D+1 0.00000 -0.57955 -0.18246 0.47229 0.00000
|
||
|
106 9D-1 -0.27571 0.00000 0.00000 0.00000 -0.18379
|
||
|
107 9D+2 -0.22329 0.00000 0.00000 0.00000 0.70302
|
||
|
108 9D-2 0.00000 -0.14818 -0.68520 0.56799 0.00000
|
||
|
109 10F 0 -0.27092 0.00000 0.00000 0.00000 0.68861
|
||
|
110 10F+1 0.00000 -0.74011 0.33249 0.20283 0.00000
|
||
|
111 10F-1 -0.66003 0.00000 0.00000 0.00000 0.13481
|
||
|
112 10F+2 0.25261 0.00000 0.00000 0.00000 0.57859
|
||
|
113 10F-2 0.00000 -0.42254 -0.38837 0.56789 0.00000
|
||
|
114 10F+3 0.00000 -0.02793 0.60319 -0.34864 0.00000
|
||
|
115 10F-3 -0.11214 0.00000 0.00000 0.00000 0.24711
|
||
|
71 72 73 74 75
|
||
|
(A1)--V (A1)--V (B1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 7.53939 7.57142 8.00267 8.06355 8.09798
|
||
|
1 1 O 1S -0.04917 -0.01392 0.00000 0.00000 0.00000
|
||
|
2 2S 0.22393 0.09418 0.00000 0.00000 0.00000
|
||
|
3 3S 1.45894 0.81391 0.00000 0.00000 0.00000
|
||
|
4 4S -0.45067 -1.15211 0.00000 0.00000 0.00000
|
||
|
5 5S 0.85007 -1.89401 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.02007 0.00000 -0.06664
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.07115 0.00000
|
||
|
8 6PZ -0.16885 0.12151 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00387 0.00000 0.03179
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.56014 0.00000
|
||
|
11 7PZ -0.43513 -0.25510 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.54027 0.00000 1.42537
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.88989 0.00000
|
||
|
14 8PZ 0.32363 2.06412 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.23721 0.00000 0.21988
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.70174 0.00000
|
||
|
17 9PZ -0.07277 0.63588 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.01102 0.04498 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.01205 0.00000 0.05218
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.10997 0.00000
|
||
|
21 10D+2 0.03833 0.02012 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.28489 -0.87428 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.34860 0.00000 -0.22097
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00288 0.00000
|
||
|
26 11D+2 -0.10176 -0.47779 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.21662 -0.50857 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.58508 0.00000 -0.78919
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.89903 0.00000
|
||
|
31 12D+2 0.19745 0.13598 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.02310 -0.03267 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00157 0.00000 0.07597
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00583 0.00000
|
||
|
36 13F+2 -0.03018 -0.00291 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 -0.09238 0.00000 -0.06544
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.09970 0.00000
|
||
|
40 14F 0 -0.03175 0.15936 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.10516 0.00000 0.07696
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.39524 0.00000
|
||
|
43 14F+2 0.09238 -0.08094 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 -0.31231 0.00000 -0.30489
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.09071 0.00000
|
||
|
47 15G 0 -0.04565 0.04025 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.13583 0.00000 -0.17904
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.20867 0.00000
|
||
|
50 15G+2 0.03928 0.09732 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.32453 0.00000 0.27447
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.21440 0.00000
|
||
|
54 15G+4 -0.07391 0.02480 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.11920 0.00206 0.00000 -0.37638 0.00000
|
||
|
57 2S 0.16451 0.42288 0.00000 0.97139 0.00000
|
||
|
58 3S -0.38301 1.15529 0.00000 0.94134 0.00000
|
||
|
59 4S -0.14747 -0.00316 0.00000 0.35780 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.27314 0.00000 0.37503
|
||
|
61 5PY 0.61747 -0.28199 0.00000 -0.23724 0.00000
|
||
|
62 5PZ -0.24689 -0.58955 0.00000 0.60836 0.00000
|
||
|
63 6PX 0.00000 0.00000 -0.71521 0.00000 -0.80972
|
||
|
64 6PY -0.63720 -0.22206 0.00000 -0.11025 0.00000
|
||
|
65 6PZ 0.21090 0.40095 0.00000 -0.67002 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.40067 0.00000 -0.32523
|
||
|
67 7PY 0.58538 -0.59631 0.00000 -0.68366 0.00000
|
||
|
68 7PZ -0.39349 -0.25783 0.00000 0.41040 0.00000
|
||
|
69 8D 0 -0.02560 0.18040 0.00000 0.32930 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.73470 0.00000 -0.17103
|
||
|
71 8D-1 -0.14250 -0.11643 0.00000 0.41198 0.00000
|
||
|
72 8D+2 0.04653 -0.01920 0.00000 0.14191 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.01543 0.00000 -0.72104
|
||
|
74 9D 0 0.02728 -0.67830 0.00000 -0.51143 0.00000
|
||
|
75 9D+1 0.00000 0.00000 -0.79735 0.00000 -0.30220
|
||
|
76 9D-1 0.39581 0.21342 0.00000 -0.08590 0.00000
|
||
|
77 9D+2 0.23535 -0.31539 0.00000 -0.28570 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.55395 0.00000 0.87401
|
||
|
79 10F 0 0.25493 -0.26648 0.00000 -0.00070 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.11287 0.00000 -0.07194
|
||
|
81 10F-1 0.15930 0.67829 0.00000 0.34672 0.00000
|
||
|
82 10F+2 0.40828 0.06206 0.00000 0.12410 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.37432 0.00000 0.29699
|
||
|
84 10F+3 0.00000 0.00000 0.18758 0.00000 0.18188
|
||
|
85 10F-3 -0.41598 0.17010 0.00000 0.03984 0.00000
|
||
|
86 3 H 1S 0.11920 0.00206 0.00000 0.37638 0.00000
|
||
|
87 2S 0.16451 0.42288 0.00000 -0.97139 0.00000
|
||
|
88 3S -0.38301 1.15529 0.00000 -0.94134 0.00000
|
||
|
89 4S -0.14747 -0.00316 0.00000 -0.35780 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.27314 0.00000 0.37503
|
||
|
91 5PY -0.61747 0.28199 0.00000 -0.23724 0.00000
|
||
|
92 5PZ -0.24689 -0.58955 0.00000 -0.60836 0.00000
|
||
|
93 6PX 0.00000 0.00000 -0.71521 0.00000 -0.80972
|
||
|
94 6PY 0.63720 0.22206 0.00000 -0.11025 0.00000
|
||
|
95 6PZ 0.21090 0.40095 0.00000 0.67002 0.00000
|
||
|
96 7PX 0.00000 0.00000 -0.40067 0.00000 -0.32523
|
||
|
97 7PY -0.58538 0.59631 0.00000 -0.68366 0.00000
|
||
|
98 7PZ -0.39349 -0.25783 0.00000 -0.41040 0.00000
|
||
|
99 8D 0 -0.02560 0.18040 0.00000 -0.32930 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.73470 0.00000 -0.17103
|
||
|
101 8D-1 0.14250 0.11643 0.00000 0.41198 0.00000
|
||
|
102 8D+2 0.04653 -0.01920 0.00000 -0.14191 0.00000
|
||
|
103 8D-2 0.00000 0.00000 -0.01543 0.00000 0.72104
|
||
|
104 9D 0 0.02728 -0.67830 0.00000 0.51143 0.00000
|
||
|
105 9D+1 0.00000 0.00000 -0.79735 0.00000 -0.30220
|
||
|
106 9D-1 -0.39581 -0.21342 0.00000 -0.08590 0.00000
|
||
|
107 9D+2 0.23535 -0.31539 0.00000 0.28570 0.00000
|
||
|
108 9D-2 0.00000 0.00000 -0.55395 0.00000 -0.87401
|
||
|
109 10F 0 0.25493 -0.26648 0.00000 0.00070 0.00000
|
||
|
110 10F+1 0.00000 0.00000 -0.11287 0.00000 -0.07194
|
||
|
111 10F-1 -0.15930 -0.67829 0.00000 0.34672 0.00000
|
||
|
112 10F+2 0.40828 0.06206 0.00000 -0.12410 0.00000
|
||
|
113 10F-2 0.00000 0.00000 -0.37432 0.00000 -0.29699
|
||
|
114 10F+3 0.00000 0.00000 0.18758 0.00000 0.18188
|
||
|
115 10F-3 0.41598 -0.17010 0.00000 0.03984 0.00000
|
||
|
76 77 78 79 80
|
||
|
(A1)--V (A2)--V (B2)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 8.14480 8.15616 8.27643 8.32557 8.35246
|
||
|
1 1 O 1S 0.00772 0.00000 0.00000 0.00000 0.04612
|
||
|
2 2S -0.02429 0.00000 0.00000 0.00000 -0.20415
|
||
|
3 3S -0.09960 0.00000 0.00000 0.00000 -1.57134
|
||
|
4 4S 0.10300 0.00000 0.00000 0.00000 2.71263
|
||
|
5 5S 0.55221 0.00000 0.00000 0.00000 2.76992
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00786 0.00000 0.00000
|
||
|
8 6PZ 0.13769 0.00000 0.00000 0.00000 0.06916
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.06767 0.00000 0.00000
|
||
|
11 7PZ -0.02631 0.00000 0.00000 0.00000 0.33603
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -1.98432 0.00000 0.00000
|
||
|
14 8PZ 0.67950 0.00000 0.00000 0.00000 -0.24267
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.80127 0.00000 0.00000
|
||
|
17 9PZ -0.22913 0.00000 0.00000 0.00000 -0.29772
|
||
|
18 10D 0 0.04699 0.00000 0.00000 0.00000 0.05318
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.08409 0.00000 0.00000
|
||
|
21 10D+2 -0.02039 0.00000 0.00000 0.00000 -0.06136
|
||
|
22 10D-2 0.00000 -0.06051 0.00000 -0.01604 0.00000
|
||
|
23 11D 0 -0.51355 0.00000 0.00000 0.00000 -0.43990
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.26669 0.00000 0.00000
|
||
|
26 11D+2 -0.23493 0.00000 0.00000 0.00000 -0.28078
|
||
|
27 11D-2 0.00000 0.57738 0.00000 -0.12125 0.00000
|
||
|
28 12D 0 -0.38811 0.00000 0.00000 0.00000 -1.12849
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.60075 0.00000 0.00000
|
||
|
31 12D+2 0.00831 0.00000 0.00000 0.00000 -1.47022
|
||
|
32 12D-2 0.00000 1.15635 0.00000 0.27548 0.00000
|
||
|
33 13F 0 0.02608 0.00000 0.00000 0.00000 0.01727
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.02725 0.00000 0.00000
|
||
|
36 13F+2 -0.01290 0.00000 0.00000 0.00000 -0.05502
|
||
|
37 13F-2 0.00000 -0.12802 0.00000 -0.02453 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.01642 0.00000 0.00000
|
||
|
40 14F 0 0.14378 0.00000 0.00000 0.00000 0.35690
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.23437 0.00000 0.00000
|
||
|
43 14F+2 -0.10153 0.00000 0.00000 0.00000 0.37219
|
||
|
44 14F-2 0.00000 -0.52478 0.00000 0.09171 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.10453 0.00000 0.00000
|
||
|
47 15G 0 -0.18086 0.00000 0.00000 0.00000 0.05971
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00382 0.00000 0.00000
|
||
|
50 15G+2 0.11423 0.00000 0.00000 0.00000 0.25263
|
||
|
51 15G-2 0.00000 0.28956 0.00000 -0.16390 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 -0.10365 0.00000 0.00000
|
||
|
54 15G+4 -0.05729 0.00000 0.00000 0.00000 0.11684
|
||
|
55 15G-4 0.00000 -0.31974 0.00000 -0.09830 0.00000
|
||
|
56 2 H 1S -0.03363 0.00000 -0.29799 0.00000 0.32050
|
||
|
57 2S 0.28038 0.00000 0.88878 0.00000 -1.09592
|
||
|
58 3S -0.48668 0.00000 2.02972 0.00000 -1.50743
|
||
|
59 4S 0.01219 0.00000 0.34270 0.00000 -0.14479
|
||
|
60 5PX 0.00000 0.55288 0.00000 0.02751 0.00000
|
||
|
61 5PY 0.18576 0.00000 -0.33918 0.00000 0.64155
|
||
|
62 5PZ 0.35540 0.00000 0.03813 0.00000 0.34601
|
||
|
63 6PX 0.00000 -1.12524 0.00000 -0.03160 0.00000
|
||
|
64 6PY -0.37236 0.00000 -0.15774 0.00000 -0.62373
|
||
|
65 6PZ -0.50041 0.00000 0.30951 0.00000 -1.12782
|
||
|
66 7PX 0.00000 -0.46729 0.00000 0.02622 0.00000
|
||
|
67 7PY 0.11773 0.00000 -1.17702 0.00000 0.45429
|
||
|
68 7PZ -0.11015 0.00000 0.62950 0.00000 -0.86873
|
||
|
69 8D 0 -0.34887 0.00000 -0.46480 0.00000 0.42851
|
||
|
70 8D+1 0.00000 0.38652 0.00000 0.69262 0.00000
|
||
|
71 8D-1 -0.42664 0.00000 -0.11106 0.00000 -0.18290
|
||
|
72 8D+2 0.47388 0.00000 0.63035 0.00000 -0.26888
|
||
|
73 8D-2 0.00000 -0.44621 0.00000 0.49664 0.00000
|
||
|
74 9D 0 -0.11420 0.00000 0.26207 0.00000 -0.95377
|
||
|
75 9D+1 0.00000 -0.78479 0.00000 -0.45394 0.00000
|
||
|
76 9D-1 0.33963 0.00000 -0.26248 0.00000 0.33299
|
||
|
77 9D+2 -0.45304 0.00000 -0.62849 0.00000 -0.10962
|
||
|
78 9D-2 0.00000 0.97755 0.00000 -0.42237 0.00000
|
||
|
79 10F 0 -0.12867 0.00000 0.01487 0.00000 -0.34332
|
||
|
80 10F+1 0.00000 -0.13514 0.00000 -0.14576 0.00000
|
||
|
81 10F-1 0.27451 0.00000 -0.10306 0.00000 0.19385
|
||
|
82 10F+2 -0.10793 0.00000 -0.06248 0.00000 -0.23498
|
||
|
83 10F-2 0.00000 0.35751 0.00000 0.03296 0.00000
|
||
|
84 10F+3 0.00000 0.46501 0.00000 -0.25473 0.00000
|
||
|
85 10F-3 0.23680 0.00000 0.05153 0.00000 0.14008
|
||
|
86 3 H 1S -0.03363 0.00000 0.29799 0.00000 0.32050
|
||
|
87 2S 0.28038 0.00000 -0.88878 0.00000 -1.09592
|
||
|
88 3S -0.48668 0.00000 -2.02972 0.00000 -1.50743
|
||
|
89 4S 0.01219 0.00000 -0.34270 0.00000 -0.14479
|
||
|
90 5PX 0.00000 -0.55288 0.00000 -0.02751 0.00000
|
||
|
91 5PY -0.18576 0.00000 -0.33918 0.00000 -0.64155
|
||
|
92 5PZ 0.35540 0.00000 -0.03813 0.00000 0.34601
|
||
|
93 6PX 0.00000 1.12524 0.00000 0.03160 0.00000
|
||
|
94 6PY 0.37236 0.00000 -0.15774 0.00000 0.62373
|
||
|
95 6PZ -0.50041 0.00000 -0.30951 0.00000 -1.12782
|
||
|
96 7PX 0.00000 0.46729 0.00000 -0.02622 0.00000
|
||
|
97 7PY -0.11773 0.00000 -1.17702 0.00000 -0.45429
|
||
|
98 7PZ -0.11015 0.00000 -0.62950 0.00000 -0.86873
|
||
|
99 8D 0 -0.34887 0.00000 0.46480 0.00000 0.42851
|
||
|
100 8D+1 0.00000 -0.38652 0.00000 -0.69262 0.00000
|
||
|
101 8D-1 0.42664 0.00000 -0.11106 0.00000 0.18290
|
||
|
102 8D+2 0.47388 0.00000 -0.63035 0.00000 -0.26888
|
||
|
103 8D-2 0.00000 -0.44621 0.00000 0.49664 0.00000
|
||
|
104 9D 0 -0.11420 0.00000 -0.26207 0.00000 -0.95377
|
||
|
105 9D+1 0.00000 0.78479 0.00000 0.45394 0.00000
|
||
|
106 9D-1 -0.33963 0.00000 -0.26248 0.00000 -0.33299
|
||
|
107 9D+2 -0.45304 0.00000 0.62849 0.00000 -0.10962
|
||
|
108 9D-2 0.00000 0.97755 0.00000 -0.42237 0.00000
|
||
|
109 10F 0 -0.12867 0.00000 -0.01487 0.00000 -0.34332
|
||
|
110 10F+1 0.00000 0.13514 0.00000 0.14576 0.00000
|
||
|
111 10F-1 -0.27451 0.00000 -0.10306 0.00000 -0.19385
|
||
|
112 10F+2 -0.10793 0.00000 0.06248 0.00000 -0.23498
|
||
|
113 10F-2 0.00000 0.35751 0.00000 0.03296 0.00000
|
||
|
114 10F+3 0.00000 -0.46501 0.00000 0.25473 0.00000
|
||
|
115 10F-3 -0.23680 0.00000 0.05153 0.00000 -0.14008
|
||
|
81 82 83 84 85
|
||
|
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 8.41974 8.60206 8.83100 8.89518 8.93640
|
||
|
1 1 O 1S 0.04736 0.00000 0.00000 -0.01817 0.00000
|
||
|
2 2S -0.18470 0.00000 0.00000 0.22230 0.00000
|
||
|
3 3S -1.56746 0.00000 0.00000 1.38748 0.00000
|
||
|
4 4S 3.60690 0.00000 0.00000 2.38252 0.00000
|
||
|
5 5S 2.60954 0.00000 0.00000 1.88613 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.35882 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.20753 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.17003 0.00000 0.00000 0.13426 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.49973 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.72833 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.21460 0.00000 0.00000 -0.98265 0.00000
|
||
|
12 8PX 0.00000 0.00000 2.78696 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.45804 0.00000 0.00000 0.00000
|
||
|
14 8PZ -3.08166 0.00000 0.00000 -0.07763 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.02632 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.66527 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.71034 0.00000 0.00000 -0.37561 0.00000
|
||
|
18 10D 0 -0.03146 0.00000 0.00000 0.00760 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.03166 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.02375 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.13944 0.00000 0.00000 0.06779 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04419
|
||
|
23 11D 0 0.32356 0.00000 0.00000 -0.00998 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.80569 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.20964 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.10267 0.00000 0.00000 -0.06037 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.06687
|
||
|
28 12D 0 0.99663 0.00000 0.00000 -0.15792 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -1.04979 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.31896 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.02720 0.00000 0.00000 0.25370 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -1.17148
|
||
|
33 13F 0 -0.08504 0.00000 0.00000 0.15512 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.01197 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.07197 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.03896 0.00000 0.00000 0.28126 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.17959
|
||
|
38 13F+3 0.00000 0.00000 0.09423 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.12103 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.06655 0.00000 0.00000 -0.27466 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.39099 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.46628 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.31517 0.00000 0.00000 -0.60322 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.16714
|
||
|
45 14F+3 0.00000 0.00000 -0.90875 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.47391 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.05993 0.00000 0.00000 -0.12935 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.08188 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.18275 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.14456 0.00000 0.00000 -0.18394 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.03995
|
||
|
52 15G+3 0.00000 0.00000 0.04010 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.09786 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.14618 0.00000 0.00000 0.21810 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.06733
|
||
|
56 2 H 1S 0.41490 -0.19475 0.00000 0.19228 0.00000
|
||
|
57 2S -1.45066 0.43471 0.00000 0.56565 0.00000
|
||
|
58 3S -1.57671 0.95807 0.00000 -2.30792 0.00000
|
||
|
59 4S -0.12484 0.13929 0.00000 0.04056 0.00000
|
||
|
60 5PX 0.00000 0.00000 1.01878 0.00000 -0.86406
|
||
|
61 5PY -0.08543 0.26730 0.00000 -0.49932 0.00000
|
||
|
62 5PZ -0.48406 0.17012 0.00000 0.62824 0.00000
|
||
|
63 6PX 0.00000 0.00000 -1.95899 0.00000 1.75229
|
||
|
64 6PY 0.96777 -0.74424 0.00000 0.67009 0.00000
|
||
|
65 6PZ 0.29371 -0.19382 0.00000 -0.79915 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.21141 0.00000 0.21326
|
||
|
67 7PY 0.92348 -0.18274 0.00000 0.98379 0.00000
|
||
|
68 7PZ -0.27496 0.73327 0.00000 -0.77397 0.00000
|
||
|
69 8D 0 -0.41168 -0.39009 0.00000 0.11220 0.00000
|
||
|
70 8D+1 0.00000 0.00000 -0.22839 0.00000 0.21113
|
||
|
71 8D-1 -0.34155 0.58761 0.00000 -0.40177 0.00000
|
||
|
72 8D+2 -0.36631 -0.24163 0.00000 -0.29128 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.25994 0.00000 -0.35746
|
||
|
74 9D 0 0.75707 0.08784 0.00000 -0.17642 0.00000
|
||
|
75 9D+1 0.00000 0.00000 -0.58075 0.00000 0.61403
|
||
|
76 9D-1 0.32651 -0.91992 0.00000 1.10932 0.00000
|
||
|
77 9D+2 0.60991 0.00718 0.00000 0.69400 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.82587 0.00000 -0.65999
|
||
|
79 10F 0 0.18766 -0.39390 0.00000 0.15567 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.14925 0.00000 0.15104
|
||
|
81 10F-1 -0.30356 -0.15506 0.00000 0.26705 0.00000
|
||
|
82 10F+2 -0.08857 -0.31428 0.00000 0.46538 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.50402 0.00000 -0.60714
|
||
|
84 10F+3 0.00000 0.00000 0.41806 0.00000 -0.37746
|
||
|
85 10F-3 -0.00617 -0.05557 0.00000 -0.22697 0.00000
|
||
|
86 3 H 1S 0.41490 0.19475 0.00000 0.19228 0.00000
|
||
|
87 2S -1.45066 -0.43471 0.00000 0.56565 0.00000
|
||
|
88 3S -1.57671 -0.95807 0.00000 -2.30792 0.00000
|
||
|
89 4S -0.12484 -0.13929 0.00000 0.04056 0.00000
|
||
|
90 5PX 0.00000 0.00000 1.01878 0.00000 0.86406
|
||
|
91 5PY 0.08543 0.26730 0.00000 0.49932 0.00000
|
||
|
92 5PZ -0.48406 -0.17012 0.00000 0.62824 0.00000
|
||
|
93 6PX 0.00000 0.00000 -1.95899 0.00000 -1.75229
|
||
|
94 6PY -0.96777 -0.74424 0.00000 -0.67009 0.00000
|
||
|
95 6PZ 0.29371 0.19382 0.00000 -0.79915 0.00000
|
||
|
96 7PX 0.00000 0.00000 -0.21141 0.00000 -0.21326
|
||
|
97 7PY -0.92348 -0.18274 0.00000 -0.98379 0.00000
|
||
|
98 7PZ -0.27496 -0.73327 0.00000 -0.77397 0.00000
|
||
|
99 8D 0 -0.41168 0.39009 0.00000 0.11220 0.00000
|
||
|
100 8D+1 0.00000 0.00000 -0.22839 0.00000 -0.21113
|
||
|
101 8D-1 0.34155 0.58761 0.00000 0.40177 0.00000
|
||
|
102 8D+2 -0.36631 0.24163 0.00000 -0.29128 0.00000
|
||
|
103 8D-2 0.00000 0.00000 -0.25994 0.00000 -0.35746
|
||
|
104 9D 0 0.75707 -0.08784 0.00000 -0.17642 0.00000
|
||
|
105 9D+1 0.00000 0.00000 -0.58075 0.00000 -0.61403
|
||
|
106 9D-1 -0.32651 -0.91992 0.00000 -1.10932 0.00000
|
||
|
107 9D+2 0.60991 -0.00718 0.00000 0.69400 0.00000
|
||
|
108 9D-2 0.00000 0.00000 -0.82587 0.00000 -0.65999
|
||
|
109 10F 0 0.18766 0.39390 0.00000 0.15567 0.00000
|
||
|
110 10F+1 0.00000 0.00000 -0.14925 0.00000 -0.15104
|
||
|
111 10F-1 0.30356 -0.15506 0.00000 -0.26705 0.00000
|
||
|
112 10F+2 -0.08857 0.31428 0.00000 0.46538 0.00000
|
||
|
113 10F-2 0.00000 0.00000 -0.50402 0.00000 -0.60714
|
||
|
114 10F+3 0.00000 0.00000 0.41806 0.00000 0.37746
|
||
|
115 10F-3 0.00617 -0.05557 0.00000 0.22697 0.00000
|
||
|
86 87 88 89 90
|
||
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 9.21378 9.36234 9.42478 9.93710 10.03755
|
||
|
1 1 O 1S 0.00000 -0.02446 0.00000 0.01039 0.00000
|
||
|
2 2S 0.00000 0.07955 0.00000 -0.15124 0.00000
|
||
|
3 3S 0.00000 0.57582 0.00000 -2.97398 0.00000
|
||
|
4 4S 0.00000 -0.36978 0.00000 9.24336 0.00000
|
||
|
5 5S 0.00000 -1.05358 0.00000 7.51694 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.12086 0.00000 0.08926 0.00000 0.80911
|
||
|
8 6PZ 0.00000 0.10401 0.00000 -0.74117 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.42755 0.00000 -0.80673 0.00000 -1.39517
|
||
|
11 7PZ 0.00000 -0.45647 0.00000 1.11091 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 2.18352 0.00000 0.79914 0.00000 8.03757
|
||
|
14 8PZ 0.00000 2.11136 0.00000 -6.32080 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.25136 0.00000 -0.23840 0.00000 1.84532
|
||
|
17 9PZ 0.00000 0.37688 0.00000 -1.55628 0.00000
|
||
|
18 10D 0 0.00000 -0.08879 0.00000 -0.03538 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.02632 0.00000 -0.12668 0.00000 -0.04410
|
||
|
21 10D+2 0.00000 0.00074 0.00000 -0.07532 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.77781 0.00000 -0.06605 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.36777 0.00000 0.43903 0.00000 -1.40555
|
||
|
26 11D+2 0.00000 -0.56710 0.00000 -1.13906 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -1.24290 0.00000 0.35483 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.51796 0.00000 -0.33905 0.00000 -3.29607
|
||
|
31 12D+2 0.00000 -0.41607 0.00000 -2.03043 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.09750 0.00000 -0.16935 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.26515 0.00000 -0.05278 0.00000 -0.04617
|
||
|
36 13F+2 0.00000 -0.01083 0.00000 -0.13189 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 -0.04192 0.00000 0.10828 0.00000 0.00250
|
||
|
40 14F 0 0.00000 0.61387 0.00000 0.74966 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -1.50061 0.00000 -0.37336 0.00000 0.67040
|
||
|
43 14F+2 0.00000 0.13500 0.00000 1.42765 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 -0.51941 0.00000 -0.27690 0.00000 -0.81832
|
||
|
47 15G 0 0.00000 0.38802 0.00000 -0.41933 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.03338 0.00000 0.35596 0.00000 0.05166
|
||
|
50 15G+2 0.00000 -0.29586 0.00000 -0.32243 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.18067 0.00000 -0.24194 0.00000 0.51981
|
||
|
54 15G+4 0.00000 -0.14298 0.00000 0.35307 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.28434 -0.15998 -0.13905 0.87411 0.97693
|
||
|
57 2S -0.03576 0.34278 -0.57252 -4.58111 -4.89131
|
||
|
58 3S -1.29527 0.47171 2.23532 -4.56553 -3.63369
|
||
|
59 4S -0.01703 0.03327 -0.02563 -0.13489 -0.19325
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.06476 0.41058 1.02318 -0.05538 0.02761
|
||
|
62 5PZ 0.89450 0.50107 0.13471 0.05728 0.11249
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.51149 -0.97373 -1.58808 2.39487 2.05443
|
||
|
65 6PZ -1.80402 -1.09505 -0.35169 -1.99242 -1.90257
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.46364 -0.26745 -1.24706 1.39027 0.94315
|
||
|
68 7PZ -0.64022 -0.13454 0.23756 -1.01586 -1.06605
|
||
|
69 8D 0 -0.32290 -0.27259 0.06840 -0.14481 -0.08438
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.41203 0.26110 -0.02800 0.48632 0.36204
|
||
|
72 8D+2 -0.21791 -0.24247 0.32753 0.20941 0.41966
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.94490 -0.60384 -0.73356 -0.04935 -0.21519
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.89896 0.20540 -0.18849 0.63019 0.57915
|
||
|
77 9D+2 -0.12644 -0.26432 -1.37227 0.42022 -0.00770
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.32721 -0.09886 -0.09010 -0.00529 0.01189
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.56717 0.57686 0.33458 0.20504 0.10229
|
||
|
82 10F+2 0.12674 -0.02902 -0.17297 0.15743 0.14541
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.10031 0.03064 0.64907 0.00850 -0.04062
|
||
|
86 3 H 1S -0.28434 -0.15998 0.13905 0.87411 -0.97693
|
||
|
87 2S 0.03576 0.34278 0.57252 -4.58111 4.89131
|
||
|
88 3S 1.29527 0.47171 -2.23532 -4.56553 3.63369
|
||
|
89 4S 0.01703 0.03327 0.02563 -0.13489 0.19325
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.06476 -0.41058 1.02318 0.05538 0.02761
|
||
|
92 5PZ -0.89450 0.50107 -0.13471 0.05728 -0.11249
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.51149 0.97373 -1.58808 -2.39487 2.05443
|
||
|
95 6PZ 1.80402 -1.09505 0.35169 -1.99242 1.90257
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.46364 0.26745 -1.24706 -1.39027 0.94315
|
||
|
98 7PZ 0.64022 -0.13454 -0.23756 -1.01586 1.06605
|
||
|
99 8D 0 0.32290 -0.27259 -0.06840 -0.14481 0.08438
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.41203 -0.26110 -0.02800 -0.48632 0.36204
|
||
|
102 8D+2 0.21791 -0.24247 -0.32753 0.20941 -0.41966
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.94490 -0.60384 0.73356 -0.04935 0.21519
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.89896 -0.20540 -0.18849 -0.63019 0.57915
|
||
|
107 9D+2 0.12644 -0.26432 1.37227 0.42022 0.00770
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.32721 -0.09886 0.09010 -0.00529 -0.01189
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.56717 -0.57686 0.33458 -0.20504 0.10229
|
||
|
112 10F+2 -0.12674 -0.02902 0.17297 0.15743 -0.14541
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.10031 -0.03064 0.64907 -0.00850 -0.04062
|
||
|
91 92 93 94 95
|
||
|
(B1)--V (A1)--V (B1)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 10.29194 10.44547 10.64920 10.72587 10.79158
|
||
|
1 1 O 1S 0.00000 -0.01975 0.00000 0.00000 0.00301
|
||
|
2 2S 0.00000 0.06427 0.00000 0.00000 0.01583
|
||
|
3 3S 0.00000 0.77853 0.00000 0.00000 -0.01874
|
||
|
4 4S 0.00000 -1.57995 0.00000 0.00000 1.13704
|
||
|
5 5S 0.00000 -2.26622 0.00000 0.00000 0.48078
|
||
|
6 6PX -0.23373 0.00000 -1.24725 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.31810 0.00000 0.00000 -0.28530
|
||
|
9 7PX 0.35034 0.00000 1.65270 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.73954 0.00000 0.00000 0.27430
|
||
|
12 8PX -0.50154 0.00000 -0.72592 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 2.63202 0.00000 0.00000 -0.68559
|
||
|
15 9PX -0.02229 0.00000 0.28098 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.67191 0.00000 0.00000 -0.02841
|
||
|
18 10D 0 0.00000 -0.32161 0.00000 0.00000 -0.04683
|
||
|
19 10D+1 0.14660 0.00000 -0.02100 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.08342 0.00000 0.00000 0.20600
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.27517 0.00000
|
||
|
23 11D 0 0.00000 -0.30210 0.00000 0.00000 -0.02149
|
||
|
24 11D+1 0.05058 0.00000 -0.17408 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.11567 0.00000 0.00000 -0.10039
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.07618 0.00000
|
||
|
28 12D 0 0.00000 -1.30803 0.00000 0.00000 0.04151
|
||
|
29 12D+1 0.43161 0.00000 -0.03646 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.06036 0.00000 0.00000 0.36424
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.65763 0.00000
|
||
|
33 13F 0 0.00000 0.04186 0.00000 0.00000 0.11817
|
||
|
34 13F+1 -0.14430 0.00000 -0.08390 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.10022 0.00000 0.00000 0.10640
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.12212 0.00000
|
||
|
38 13F+3 -0.01389 0.00000 0.29358 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.68128 0.00000 0.00000 0.11717
|
||
|
41 14F+1 -0.44256 0.00000 0.13849 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.02792 0.00000 0.00000 -0.31415
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.42845 0.00000
|
||
|
45 14F+3 -0.09673 0.00000 -0.07399 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.51327 0.00000 0.00000 -0.36112
|
||
|
48 15G+1 0.96840 0.00000 -0.21955 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.60237 0.00000 0.00000 0.15575
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.29243 0.00000
|
||
|
52 15G+3 -0.25097 0.00000 -0.25200 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.25502 0.00000 0.00000 -0.96846
|
||
|
55 15G-4 0.00000 0.00000 0.00000 1.04415 0.00000
|
||
|
56 2 H 1S 0.00000 -0.29930 0.00000 0.00000 0.25964
|
||
|
57 2S 0.00000 0.88685 0.00000 0.00000 -0.09084
|
||
|
58 3S 0.00000 1.28223 0.00000 0.00000 -0.63558
|
||
|
59 4S 0.00000 0.03639 0.00000 0.00000 0.02323
|
||
|
60 5PX -0.01284 0.00000 0.14299 0.02992 0.00000
|
||
|
61 5PY 0.00000 0.19000 0.00000 0.00000 -0.29022
|
||
|
62 5PZ 0.00000 0.07181 0.00000 0.00000 0.26396
|
||
|
63 6PX 0.21474 0.00000 -0.12961 0.39333 0.00000
|
||
|
64 6PY 0.00000 -1.10111 0.00000 0.00000 0.48214
|
||
|
65 6PZ 0.00000 -0.42679 0.00000 0.00000 -0.26184
|
||
|
66 7PX 0.08590 0.00000 -0.02931 0.14477 0.00000
|
||
|
67 7PY 0.00000 -0.49282 0.00000 0.00000 0.27026
|
||
|
68 7PZ 0.00000 0.02684 0.00000 0.00000 -0.14854
|
||
|
69 8D 0 0.00000 -0.34886 0.00000 0.00000 0.15988
|
||
|
70 8D+1 -0.07546 0.00000 0.07829 0.30901 0.00000
|
||
|
71 8D-1 0.00000 0.22439 0.00000 0.00000 0.00822
|
||
|
72 8D+2 0.00000 -0.40598 0.00000 0.00000 -0.15322
|
||
|
73 8D-2 -0.25049 0.00000 0.02574 -0.14911 0.00000
|
||
|
74 9D 0 0.00000 -0.28210 0.00000 0.00000 0.09191
|
||
|
75 9D+1 -0.07879 0.00000 -0.06515 0.18836 0.00000
|
||
|
76 9D-1 0.00000 0.04911 0.00000 0.00000 0.29252
|
||
|
77 9D+2 0.00000 -0.23648 0.00000 0.00000 0.08453
|
||
|
78 9D-2 -0.15005 0.00000 0.09679 -0.03493 0.00000
|
||
|
79 10F 0 0.00000 0.03120 0.00000 0.00000 0.25943
|
||
|
80 10F+1 -0.21273 0.00000 0.00470 0.31349 0.00000
|
||
|
81 10F-1 0.00000 0.23340 0.00000 0.00000 0.06703
|
||
|
82 10F+2 0.00000 0.10568 0.00000 0.00000 -0.03670
|
||
|
83 10F-2 0.14754 0.00000 0.11889 -0.10591 0.00000
|
||
|
84 10F+3 -0.31057 0.00000 0.20967 0.08888 0.00000
|
||
|
85 10F-3 0.00000 0.21023 0.00000 0.00000 0.23368
|
||
|
86 3 H 1S 0.00000 -0.29930 0.00000 0.00000 0.25964
|
||
|
87 2S 0.00000 0.88685 0.00000 0.00000 -0.09084
|
||
|
88 3S 0.00000 1.28223 0.00000 0.00000 -0.63558
|
||
|
89 4S 0.00000 0.03639 0.00000 0.00000 0.02323
|
||
|
90 5PX -0.01284 0.00000 0.14299 -0.02992 0.00000
|
||
|
91 5PY 0.00000 -0.19000 0.00000 0.00000 0.29022
|
||
|
92 5PZ 0.00000 0.07181 0.00000 0.00000 0.26396
|
||
|
93 6PX 0.21474 0.00000 -0.12961 -0.39333 0.00000
|
||
|
94 6PY 0.00000 1.10111 0.00000 0.00000 -0.48214
|
||
|
95 6PZ 0.00000 -0.42679 0.00000 0.00000 -0.26184
|
||
|
96 7PX 0.08590 0.00000 -0.02931 -0.14477 0.00000
|
||
|
97 7PY 0.00000 0.49282 0.00000 0.00000 -0.27026
|
||
|
98 7PZ 0.00000 0.02684 0.00000 0.00000 -0.14854
|
||
|
99 8D 0 0.00000 -0.34886 0.00000 0.00000 0.15988
|
||
|
100 8D+1 -0.07546 0.00000 0.07829 -0.30901 0.00000
|
||
|
101 8D-1 0.00000 -0.22439 0.00000 0.00000 -0.00822
|
||
|
102 8D+2 0.00000 -0.40598 0.00000 0.00000 -0.15322
|
||
|
103 8D-2 0.25049 0.00000 -0.02574 -0.14911 0.00000
|
||
|
104 9D 0 0.00000 -0.28210 0.00000 0.00000 0.09191
|
||
|
105 9D+1 -0.07879 0.00000 -0.06515 -0.18836 0.00000
|
||
|
106 9D-1 0.00000 -0.04911 0.00000 0.00000 -0.29252
|
||
|
107 9D+2 0.00000 -0.23648 0.00000 0.00000 0.08453
|
||
|
108 9D-2 0.15005 0.00000 -0.09679 -0.03493 0.00000
|
||
|
109 10F 0 0.00000 0.03120 0.00000 0.00000 0.25943
|
||
|
110 10F+1 -0.21273 0.00000 0.00470 -0.31349 0.00000
|
||
|
111 10F-1 0.00000 -0.23340 0.00000 0.00000 -0.06703
|
||
|
112 10F+2 0.00000 0.10568 0.00000 0.00000 -0.03670
|
||
|
113 10F-2 -0.14754 0.00000 -0.11889 -0.10591 0.00000
|
||
|
114 10F+3 -0.31057 0.00000 0.20967 -0.08888 0.00000
|
||
|
115 10F-3 0.00000 -0.21023 0.00000 0.00000 -0.23368
|
||
|
96 97 98 99 100
|
||
|
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 11.27730 11.39769 11.59477 11.63774 11.69037
|
||
|
1 1 O 1S 0.00000 0.00000 -0.00177 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.02322 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.85717 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 3.22829 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.16762 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.16426 0.00000
|
||
|
7 6PY -0.30878 0.00000 0.00000 0.00000 -0.42701
|
||
|
8 6PZ 0.00000 0.00000 0.57557 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.02555 0.00000
|
||
|
10 7PY 0.16087 0.00000 0.00000 0.00000 0.79445
|
||
|
11 7PZ 0.00000 0.00000 -0.81158 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.32670 0.00000
|
||
|
13 8PY -1.42221 0.00000 0.00000 0.00000 1.74320
|
||
|
14 8PZ 0.00000 0.00000 -1.68144 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.25499 0.00000
|
||
|
16 9PY -0.25686 0.00000 0.00000 0.00000 0.36510
|
||
|
17 9PZ 0.00000 0.00000 -0.40645 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.18870 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.52165 0.00000
|
||
|
20 10D-1 -0.29649 0.00000 0.00000 0.00000 0.10474
|
||
|
21 10D+2 0.00000 0.00000 -0.01883 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.44711 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.07061 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.10670 0.00000
|
||
|
25 11D-1 0.30438 0.00000 0.00000 0.00000 -0.57034
|
||
|
26 11D+2 0.00000 0.00000 -0.29577 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.03921 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.40352 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.87565 0.00000
|
||
|
30 12D-1 -0.10844 0.00000 0.00000 0.00000 -0.51616
|
||
|
31 12D+2 0.00000 0.00000 -0.51201 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.70590 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.40773 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.38234 0.00000
|
||
|
35 13F-1 -0.17750 0.00000 0.00000 0.00000 -0.25644
|
||
|
36 13F+2 0.00000 0.00000 -0.87586 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.16152 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.35575 0.00000
|
||
|
39 13F-3 0.17059 0.00000 0.00000 0.00000 1.01172
|
||
|
40 14F 0 0.00000 0.00000 -0.06512 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.31276 0.00000
|
||
|
42 14F-1 0.49572 0.00000 0.00000 0.00000 0.05114
|
||
|
43 14F+2 0.00000 0.00000 0.90089 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.90231 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.98185 0.00000
|
||
|
46 14F-3 -0.41307 0.00000 0.00000 0.00000 -0.71693
|
||
|
47 15G 0 0.00000 0.00000 -0.17970 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.21606 0.00000
|
||
|
49 15G-1 -0.44855 0.00000 0.00000 0.00000 0.11582
|
||
|
50 15G+2 0.00000 0.00000 -0.34889 0.00000 0.00000
|
||
|
51 15G-2 0.00000 1.08741 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.98203 0.00000
|
||
|
53 15G-3 0.87524 0.00000 0.00000 0.00000 -0.01250
|
||
|
54 15G+4 0.00000 0.00000 -0.07120 0.00000 0.00000
|
||
|
55 15G-4 0.00000 -0.15539 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.50381 0.00000 0.26363 0.00000 0.37931
|
||
|
57 2S 0.20173 0.00000 -1.66989 0.00000 -1.32957
|
||
|
58 3S 1.66371 0.00000 -0.85414 0.00000 -0.87913
|
||
|
59 4S -0.06905 0.00000 0.02108 0.00000 0.02885
|
||
|
60 5PX 0.00000 -0.08172 0.00000 -0.03205 0.00000
|
||
|
61 5PY 0.62164 0.00000 -0.08856 0.00000 -0.25220
|
||
|
62 5PZ -0.40546 0.00000 0.03407 0.00000 0.23136
|
||
|
63 6PX 0.00000 -0.58461 0.00000 -0.78576 0.00000
|
||
|
64 6PY -0.75380 0.00000 1.11495 0.00000 0.86437
|
||
|
65 6PZ 0.75191 0.00000 -0.59765 0.00000 -0.93868
|
||
|
66 7PX 0.00000 -0.17505 0.00000 -0.32508 0.00000
|
||
|
67 7PY -0.63071 0.00000 0.21089 0.00000 0.15263
|
||
|
68 7PZ 0.44865 0.00000 -0.05204 0.00000 -0.22950
|
||
|
69 8D 0 0.02050 0.00000 0.13443 0.00000 -0.03428
|
||
|
70 8D+1 0.00000 -0.13332 0.00000 -0.37489 0.00000
|
||
|
71 8D-1 0.04265 0.00000 0.15889 0.00000 0.10291
|
||
|
72 8D+2 0.26071 0.00000 0.11375 0.00000 0.00382
|
||
|
73 8D-2 0.00000 0.48054 0.00000 0.29080 0.00000
|
||
|
74 9D 0 0.02366 0.00000 0.03159 0.00000 -0.21077
|
||
|
75 9D+1 0.00000 -0.10851 0.00000 -0.26260 0.00000
|
||
|
76 9D-1 -0.50237 0.00000 0.21168 0.00000 0.36625
|
||
|
77 9D+2 -0.26507 0.00000 0.28240 0.00000 0.21294
|
||
|
78 9D-2 0.00000 0.20713 0.00000 0.34181 0.00000
|
||
|
79 10F 0 -0.18902 0.00000 0.16492 0.00000 0.02278
|
||
|
80 10F+1 0.00000 0.22212 0.00000 -0.17669 0.00000
|
||
|
81 10F-1 -0.02347 0.00000 -0.00248 0.00000 0.11427
|
||
|
82 10F+2 0.01581 0.00000 0.08754 0.00000 0.14237
|
||
|
83 10F-2 0.00000 0.09002 0.00000 0.20505 0.00000
|
||
|
84 10F+3 0.00000 0.25001 0.00000 0.03759 0.00000
|
||
|
85 10F-3 -0.14567 0.00000 -0.08604 0.00000 -0.01739
|
||
|
86 3 H 1S 0.50381 0.00000 0.26363 0.00000 -0.37931
|
||
|
87 2S -0.20173 0.00000 -1.66989 0.00000 1.32957
|
||
|
88 3S -1.66371 0.00000 -0.85414 0.00000 0.87913
|
||
|
89 4S 0.06905 0.00000 0.02108 0.00000 -0.02885
|
||
|
90 5PX 0.00000 0.08172 0.00000 -0.03205 0.00000
|
||
|
91 5PY 0.62164 0.00000 0.08856 0.00000 -0.25220
|
||
|
92 5PZ 0.40546 0.00000 0.03407 0.00000 -0.23136
|
||
|
93 6PX 0.00000 0.58461 0.00000 -0.78576 0.00000
|
||
|
94 6PY -0.75380 0.00000 -1.11495 0.00000 0.86437
|
||
|
95 6PZ -0.75191 0.00000 -0.59765 0.00000 0.93868
|
||
|
96 7PX 0.00000 0.17505 0.00000 -0.32508 0.00000
|
||
|
97 7PY -0.63071 0.00000 -0.21089 0.00000 0.15263
|
||
|
98 7PZ -0.44865 0.00000 -0.05204 0.00000 0.22950
|
||
|
99 8D 0 -0.02050 0.00000 0.13443 0.00000 0.03428
|
||
|
100 8D+1 0.00000 0.13332 0.00000 -0.37489 0.00000
|
||
|
101 8D-1 0.04265 0.00000 -0.15889 0.00000 0.10291
|
||
|
102 8D+2 -0.26071 0.00000 0.11375 0.00000 -0.00382
|
||
|
103 8D-2 0.00000 0.48054 0.00000 -0.29080 0.00000
|
||
|
104 9D 0 -0.02366 0.00000 0.03159 0.00000 0.21077
|
||
|
105 9D+1 0.00000 0.10851 0.00000 -0.26260 0.00000
|
||
|
106 9D-1 -0.50237 0.00000 -0.21168 0.00000 0.36625
|
||
|
107 9D+2 0.26507 0.00000 0.28240 0.00000 -0.21294
|
||
|
108 9D-2 0.00000 0.20713 0.00000 -0.34181 0.00000
|
||
|
109 10F 0 0.18902 0.00000 0.16492 0.00000 -0.02278
|
||
|
110 10F+1 0.00000 -0.22212 0.00000 -0.17669 0.00000
|
||
|
111 10F-1 -0.02347 0.00000 0.00248 0.00000 0.11427
|
||
|
112 10F+2 -0.01581 0.00000 0.08754 0.00000 -0.14237
|
||
|
113 10F-2 0.00000 0.09002 0.00000 -0.20505 0.00000
|
||
|
114 10F+3 0.00000 -0.25001 0.00000 0.03759 0.00000
|
||
|
115 10F-3 -0.14567 0.00000 0.08604 0.00000 -0.01739
|
||
|
101 102 103 104 105
|
||
|
(B1)--V (A1)--V (B1)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 11.84818 12.17294 12.31208 12.40784 12.41603
|
||
|
1 1 O 1S 0.00000 -0.01320 0.00000 -0.00682 0.00000
|
||
|
2 2S 0.00000 0.05517 0.00000 -0.01614 0.00000
|
||
|
3 3S 0.00000 -0.06309 0.00000 -0.33037 0.00000
|
||
|
4 4S 0.00000 3.34576 0.00000 0.97252 0.00000
|
||
|
5 5S 0.00000 1.18205 0.00000 0.85700 0.00000
|
||
|
6 6PX -0.04345 0.00000 0.40719 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.36137 0.00000 0.48223 0.00000
|
||
|
9 7PX 0.04912 0.00000 -0.66878 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.99122 0.00000 -0.75073 0.00000
|
||
|
12 8PX -0.01860 0.00000 0.54608 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.46665 0.00000 0.17257 0.00000
|
||
|
15 9PX -0.01150 0.00000 0.05399 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.13444 0.00000 -0.11488 0.00000
|
||
|
18 10D 0 0.00000 -0.14660 0.00000 0.45375 0.00000
|
||
|
19 10D+1 -0.09030 0.00000 0.58222 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.39939 0.00000 -0.19995 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.45090
|
||
|
23 11D 0 0.00000 0.16632 0.00000 -0.21050 0.00000
|
||
|
24 11D+1 0.06475 0.00000 -0.28817 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.59415 0.00000 0.09738 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.21837
|
||
|
28 12D 0 0.00000 -0.59464 0.00000 -0.67219 0.00000
|
||
|
29 12D+1 0.17702 0.00000 -0.15466 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.27706 0.00000 -0.60062 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.49581
|
||
|
33 13F 0 0.00000 -0.62517 0.00000 -0.84461 0.00000
|
||
|
34 13F+1 1.04638 0.00000 -0.36954 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.22084 0.00000 0.08627 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.15743
|
||
|
38 13F+3 0.50989 0.00000 0.94824 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.32056 0.00000 1.04625 0.00000
|
||
|
41 14F+1 -0.72403 0.00000 0.25190 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.06649 0.00000 0.38416 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.82702
|
||
|
45 14F+3 -0.46940 0.00000 -0.44560 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.43213 0.00000 -0.59736 0.00000
|
||
|
48 15G+1 0.25833 0.00000 -0.08804 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.56951 0.00000 -0.38150 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.09594
|
||
|
52 15G+3 0.17036 0.00000 -0.06365 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 -0.01448 0.00000 -0.13892 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.06742
|
||
|
56 2 H 1S 0.00000 0.55473 0.00000 -0.20945 0.00000
|
||
|
57 2S 0.00000 -0.76085 0.00000 -0.43353 0.00000
|
||
|
58 3S 0.00000 -1.49239 0.00000 -0.45100 0.00000
|
||
|
59 4S 0.00000 0.05903 0.00000 -0.03683 0.00000
|
||
|
60 5PX -0.06803 0.00000 0.03775 0.00000 0.03250
|
||
|
61 5PY 0.00000 -0.56686 0.00000 0.34963 0.00000
|
||
|
62 5PZ 0.00000 0.51843 0.00000 -0.08200 0.00000
|
||
|
63 6PX 0.02073 0.00000 -0.17022 0.00000 -0.37826
|
||
|
64 6PY 0.00000 0.93854 0.00000 -0.26058 0.00000
|
||
|
65 6PZ 0.00000 -1.23172 0.00000 -0.44782 0.00000
|
||
|
66 7PX 0.00961 0.00000 -0.10149 0.00000 -0.16659
|
||
|
67 7PY 0.00000 0.41593 0.00000 0.09077 0.00000
|
||
|
68 7PZ 0.00000 -0.52047 0.00000 -0.27602 0.00000
|
||
|
69 8D 0 0.00000 -0.08754 0.00000 0.18818 0.00000
|
||
|
70 8D+1 -0.05563 0.00000 0.14176 0.00000 0.07109
|
||
|
71 8D-1 0.00000 -0.09447 0.00000 0.17857 0.00000
|
||
|
72 8D+2 0.00000 -0.01292 0.00000 0.02153 0.00000
|
||
|
73 8D-2 0.05199 0.00000 -0.12830 0.00000 -0.06732
|
||
|
74 9D 0 0.00000 -0.19727 0.00000 -0.16368 0.00000
|
||
|
75 9D+1 -0.18420 0.00000 -0.09799 0.00000 -0.17854
|
||
|
76 9D-1 0.00000 0.72856 0.00000 0.18318 0.00000
|
||
|
77 9D+2 0.00000 0.28855 0.00000 -0.19984 0.00000
|
||
|
78 9D-2 -0.17698 0.00000 0.13725 0.00000 0.21679
|
||
|
79 10F 0 0.00000 -0.00762 0.00000 0.31186 0.00000
|
||
|
80 10F+1 -0.10877 0.00000 0.07869 0.00000 0.05192
|
||
|
81 10F-1 0.00000 0.04357 0.00000 -0.03338 0.00000
|
||
|
82 10F+2 0.00000 0.13925 0.00000 0.08463 0.00000
|
||
|
83 10F-2 0.05965 0.00000 -0.20097 0.00000 -0.09721
|
||
|
84 10F+3 -0.10920 0.00000 -0.06174 0.00000 -0.12069
|
||
|
85 10F-3 0.00000 -0.15868 0.00000 0.08109 0.00000
|
||
|
86 3 H 1S 0.00000 0.55473 0.00000 -0.20945 0.00000
|
||
|
87 2S 0.00000 -0.76085 0.00000 -0.43353 0.00000
|
||
|
88 3S 0.00000 -1.49239 0.00000 -0.45100 0.00000
|
||
|
89 4S 0.00000 0.05903 0.00000 -0.03683 0.00000
|
||
|
90 5PX -0.06803 0.00000 0.03775 0.00000 -0.03250
|
||
|
91 5PY 0.00000 0.56686 0.00000 -0.34963 0.00000
|
||
|
92 5PZ 0.00000 0.51843 0.00000 -0.08200 0.00000
|
||
|
93 6PX 0.02073 0.00000 -0.17022 0.00000 0.37826
|
||
|
94 6PY 0.00000 -0.93854 0.00000 0.26058 0.00000
|
||
|
95 6PZ 0.00000 -1.23172 0.00000 -0.44782 0.00000
|
||
|
96 7PX 0.00961 0.00000 -0.10149 0.00000 0.16659
|
||
|
97 7PY 0.00000 -0.41593 0.00000 -0.09077 0.00000
|
||
|
98 7PZ 0.00000 -0.52047 0.00000 -0.27602 0.00000
|
||
|
99 8D 0 0.00000 -0.08754 0.00000 0.18818 0.00000
|
||
|
100 8D+1 -0.05563 0.00000 0.14176 0.00000 -0.07109
|
||
|
101 8D-1 0.00000 0.09447 0.00000 -0.17857 0.00000
|
||
|
102 8D+2 0.00000 -0.01292 0.00000 0.02153 0.00000
|
||
|
103 8D-2 -0.05199 0.00000 0.12830 0.00000 -0.06732
|
||
|
104 9D 0 0.00000 -0.19727 0.00000 -0.16368 0.00000
|
||
|
105 9D+1 -0.18420 0.00000 -0.09799 0.00000 0.17854
|
||
|
106 9D-1 0.00000 -0.72856 0.00000 -0.18318 0.00000
|
||
|
107 9D+2 0.00000 0.28855 0.00000 -0.19984 0.00000
|
||
|
108 9D-2 0.17698 0.00000 -0.13725 0.00000 0.21679
|
||
|
109 10F 0 0.00000 -0.00762 0.00000 0.31186 0.00000
|
||
|
110 10F+1 -0.10877 0.00000 0.07869 0.00000 -0.05192
|
||
|
111 10F-1 0.00000 -0.04357 0.00000 0.03338 0.00000
|
||
|
112 10F+2 0.00000 0.13925 0.00000 0.08463 0.00000
|
||
|
113 10F-2 -0.05965 0.00000 0.20097 0.00000 -0.09721
|
||
|
114 10F+3 -0.10920 0.00000 -0.06174 0.00000 0.12069
|
||
|
115 10F-3 0.00000 0.15868 0.00000 -0.08109 0.00000
|
||
|
106 107 108 109 110
|
||
|
(B2)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
||
|
Eigenvalues -- 12.44392 13.60175 13.77077 14.25702 14.60575
|
||
|
1 1 O 1S 0.00000 0.10629 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.12166 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.07921 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.12175 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.06407 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.30860 0.00000
|
||
|
7 6PY -0.20716 0.00000 -0.16198 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.41067 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.29033 0.00000
|
||
|
10 7PY 0.62828 0.00000 -0.24527 0.00000 0.00000
|
||
|
11 7PZ 0.00000 1.30701 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 2.23892 0.00000
|
||
|
13 8PY 0.13642 0.00000 3.04582 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.81854 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.03612 0.00000
|
||
|
16 9PY 0.22517 0.00000 0.30037 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.13615 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.52306 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.20348 0.00000
|
||
|
20 10D-1 0.09978 0.00000 0.06722 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.84079 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -1.32286
|
||
|
23 11D 0 0.00000 0.56797 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -1.80864 0.00000
|
||
|
25 11D-1 -0.37595 0.00000 0.11997 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.34726 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 2.13558
|
||
|
28 12D 0 0.00000 0.01570 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.59844 0.00000
|
||
|
30 12D-1 -0.66196 0.00000 -0.41453 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.19852 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.81773
|
||
|
33 13F 0 0.00000 -0.31961 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.11164 0.00000
|
||
|
35 13F-1 -0.92314 0.00000 -0.63873 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.52426 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.35421
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.29398 0.00000
|
||
|
39 13F-3 -0.39465 0.00000 -0.23954 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.29264 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.36174 0.00000
|
||
|
42 14F-1 1.32216 0.00000 -1.09937 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.73307 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.16721
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.88738 0.00000
|
||
|
46 14F-3 0.61319 0.00000 -0.84853 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.26659 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.03949 0.00000
|
||
|
49 15G-1 -0.71496 0.00000 1.20534 0.00000 0.00000
|
||
|
50 15G+2 0.00000 -0.42030 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.51404
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.84855 0.00000
|
||
|
53 15G-3 -0.35296 0.00000 0.48973 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.11223 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.50039
|
||
|
56 2 H 1S 0.24589 -0.49011 0.02666 0.00000 0.00000
|
||
|
57 2S -0.73522 -0.27165 -0.96899 0.00000 0.00000
|
||
|
58 3S -0.62338 0.82795 -0.38624 0.00000 0.00000
|
||
|
59 4S 0.00221 -0.11704 -0.01389 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.18929 0.17336
|
||
|
61 5PY -0.13474 0.46572 0.24780 0.00000 0.00000
|
||
|
62 5PZ 0.27594 -0.40193 -0.05129 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -1.36170 -1.34707
|
||
|
64 6PY 0.98984 -0.55614 -0.69950 0.00000 0.00000
|
||
|
65 6PZ 0.07106 0.63045 -1.30429 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.26056 -0.27445
|
||
|
67 7PY 0.24346 -0.27376 -0.11762 0.00000 0.00000
|
||
|
68 7PZ -0.04172 0.22899 -0.34699 0.00000 0.00000
|
||
|
69 8D 0 0.26848 0.10962 -0.68430 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.36784 -0.35623
|
||
|
71 8D-1 -0.07927 -0.17816 0.22163 0.00000 0.00000
|
||
|
72 8D+2 0.18343 -0.05613 -0.32186 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.46726 0.47174
|
||
|
74 9D 0 0.32341 0.12078 -0.79327 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.54393 -0.56446
|
||
|
76 9D-1 0.27061 -0.49391 0.16695 0.00000 0.00000
|
||
|
77 9D+2 0.21405 -0.25759 -0.54584 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.71146 0.70104
|
||
|
79 10F 0 0.08422 -0.06875 -0.35876 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.14501 -0.14683
|
||
|
81 10F-1 0.06022 -0.23571 0.59443 0.00000 0.00000
|
||
|
82 10F+2 0.11865 -0.26812 -0.13748 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.50054 0.53126
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.41925 0.39583
|
||
|
85 10F-3 0.03135 0.08840 0.32670 0.00000 0.00000
|
||
|
86 3 H 1S -0.24589 -0.49011 -0.02666 0.00000 0.00000
|
||
|
87 2S 0.73522 -0.27165 0.96899 0.00000 0.00000
|
||
|
88 3S 0.62338 0.82795 0.38624 0.00000 0.00000
|
||
|
89 4S -0.00221 -0.11704 0.01389 0.00000 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.18929 -0.17336
|
||
|
91 5PY -0.13474 -0.46572 0.24780 0.00000 0.00000
|
||
|
92 5PZ -0.27594 -0.40193 0.05129 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 -1.36170 1.34707
|
||
|
94 6PY 0.98984 0.55614 -0.69950 0.00000 0.00000
|
||
|
95 6PZ -0.07106 0.63045 1.30429 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 -0.26056 0.27445
|
||
|
97 7PY 0.24346 0.27376 -0.11762 0.00000 0.00000
|
||
|
98 7PZ 0.04172 0.22899 0.34699 0.00000 0.00000
|
||
|
99 8D 0 -0.26848 0.10962 0.68430 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 -0.36784 0.35623
|
||
|
101 8D-1 -0.07927 0.17816 0.22163 0.00000 0.00000
|
||
|
102 8D+2 -0.18343 -0.05613 0.32186 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 -0.46726 0.47174
|
||
|
104 9D 0 -0.32341 0.12078 0.79327 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 -0.54393 0.56446
|
||
|
106 9D-1 0.27061 0.49391 0.16695 0.00000 0.00000
|
||
|
107 9D+2 -0.21405 -0.25759 0.54584 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 -0.71146 0.70104
|
||
|
109 10F 0 -0.08422 -0.06875 0.35876 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 -0.14501 0.14683
|
||
|
111 10F-1 0.06022 0.23571 0.59443 0.00000 0.00000
|
||
|
112 10F+2 -0.11865 -0.26812 0.13748 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 -0.50054 0.53126
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.41925 -0.39583
|
||
|
115 10F-3 0.03135 -0.08840 0.32670 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 14.65141 14.82214 16.41397 16.81417 44.32272
|
||
|
1 1 O 1S 0.02220 0.00000 -0.01397 0.00000 -2.21847
|
||
|
2 2S 0.00902 0.00000 -0.14240 0.00000 -3.22015
|
||
|
3 3S 0.44553 0.00000 -3.72523 0.00000 -3.87067
|
||
|
4 4S -2.14802 0.00000 12.70116 0.00000 4.16834
|
||
|
5 5S -0.80258 0.00000 5.67385 0.00000 2.09991
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.86792 0.00000 -0.92323 0.00000
|
||
|
8 6PZ -0.40525 0.00000 0.72486 0.00000 -0.11376
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 2.56104 0.00000 1.65437 0.00000
|
||
|
11 7PZ 0.58380 0.00000 -1.13748 0.00000 0.70198
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.96313 0.00000 6.58842 0.00000
|
||
|
14 8PZ 2.63325 0.00000 -6.12107 0.00000 -2.32212
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.39952 0.00000 1.18225 0.00000
|
||
|
17 9PZ 0.25570 0.00000 -1.14340 0.00000 -0.51554
|
||
|
18 10D 0 1.26204 0.00000 0.01421 0.00000 -0.03703
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -1.06934 0.00000 1.24195 0.00000
|
||
|
21 10D+2 0.55780 0.00000 1.08614 0.00000 0.15204
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -2.10737 0.00000 0.04320 0.00000 0.08940
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.44630 0.00000 -3.61786 0.00000
|
||
|
26 11D+2 -0.71618 0.00000 -2.77411 0.00000 -0.24093
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.99236 0.00000 0.08400 0.00000 0.15051
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 1.46329 0.00000 -2.13402 0.00000
|
||
|
31 12D+2 -0.33301 0.00000 -1.74947 0.00000 -0.90990
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.04079 0.00000 0.32442 0.00000 -0.05341
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.34322 0.00000 0.42290 0.00000
|
||
|
36 13F+2 -0.18005 0.00000 0.65472 0.00000 -0.12107
|
||
|
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 -0.33395 0.00000 -0.33343 0.00000
|
||
|
40 14F 0 0.65497 0.00000 0.79276 0.00000 0.27137
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.94159 0.00000 0.89141 0.00000
|
||
|
43 14F+2 0.02045 0.00000 1.52828 0.00000 0.65602
|
||
|
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 0.32298 0.00000 -0.53855 0.00000
|
||
|
47 15G 0 0.10679 0.00000 -0.37997 0.00000 -0.07948
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.18925 0.00000 -0.01461 0.00000
|
||
|
50 15G+2 0.47629 0.00000 -0.48035 0.00000 -0.11845
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.20411 0.00000 0.47880 0.00000
|
||
|
54 15G+4 0.22077 0.00000 0.30785 0.00000 0.04652
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.27423 0.36546 0.90662 0.89486 0.04664
|
||
|
57 2S 0.90516 1.01722 -5.46832 -4.77541 -1.49923
|
||
|
58 3S 0.70898 -0.01038 -4.22112 -3.47808 -1.35445
|
||
|
59 4S -0.02249 0.10405 0.00844 -0.02552 0.00959
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.18138 -0.43825 0.25816 0.19813 0.12444
|
||
|
62 5PZ 0.15914 0.32349 -0.16759 -0.15883 -0.12324
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -1.45461 0.24821 3.00572 2.84459 0.56114
|
||
|
65 6PZ -0.59580 -0.60402 -2.64020 -2.01547 -0.38154
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY -0.38390 0.10863 1.26675 1.13300 0.34083
|
||
|
68 7PZ -0.06286 -0.05964 -1.03012 -0.88414 -0.27180
|
||
|
69 8D 0 -0.38939 -0.15008 -0.14426 0.00173 0.01192
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.02872 0.28036 0.86911 0.79625 0.02372
|
||
|
72 8D+2 -0.39156 0.03689 0.48290 0.57614 0.01825
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.71845 -0.21678 -0.18479 0.01289 0.01843
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.03143 0.53120 0.92651 0.81711 -0.06779
|
||
|
77 9D+2 -0.55143 0.32540 0.51633 0.54654 0.00010
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.28184 0.12343 0.07973 0.18146 -0.05880
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.46861 0.35080 0.25904 0.10908 -0.12076
|
||
|
82 10F+2 -0.14336 0.36959 0.24315 0.33288 -0.17861
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.29799 -0.18779 -0.09804 -0.18216 0.08192
|
||
|
86 3 H 1S -0.27423 -0.36546 0.90662 -0.89486 0.04664
|
||
|
87 2S 0.90516 -1.01722 -5.46832 4.77541 -1.49923
|
||
|
88 3S 0.70898 0.01038 -4.22112 3.47808 -1.35445
|
||
|
89 4S -0.02249 -0.10405 0.00844 0.02552 0.00959
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -0.18138 -0.43825 -0.25816 0.19813 -0.12444
|
||
|
92 5PZ 0.15914 -0.32349 -0.16759 0.15883 -0.12324
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 1.45461 0.24821 -3.00572 2.84459 -0.56114
|
||
|
95 6PZ -0.59580 0.60402 -2.64020 2.01547 -0.38154
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.38390 0.10863 -1.26675 1.13300 -0.34083
|
||
|
98 7PZ -0.06286 0.05964 -1.03012 0.88414 -0.27180
|
||
|
99 8D 0 -0.38939 0.15008 -0.14426 -0.00173 0.01192
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.02872 0.28036 -0.86911 0.79625 -0.02372
|
||
|
102 8D+2 -0.39156 -0.03689 0.48290 -0.57614 0.01825
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.71845 0.21678 -0.18479 -0.01289 0.01843
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.03143 0.53120 -0.92651 0.81711 0.06779
|
||
|
107 9D+2 -0.55143 -0.32540 0.51633 -0.54654 0.00010
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 -0.28184 -0.12343 0.07973 -0.18146 -0.05880
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 -0.46861 0.35080 -0.25904 0.10908 0.12076
|
||
|
112 10F+2 -0.14336 -0.36959 0.24315 -0.33288 -0.17861
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 -0.29799 -0.18779 0.09804 -0.18216 -0.08192
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.35952
|
||
|
2 2S -0.29026 0.24995
|
||
|
3 3S -0.02198 0.05050 0.07016
|
||
|
4 4S -0.06908 0.12011 0.13934 0.27860
|
||
|
5 5S -0.03285 0.05903 0.07112 0.14142 0.08400
|
||
|
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 -0.00449 0.00737 0.00931 0.01778 0.02597
|
||
|
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 -0.00589 0.01131 0.01630 0.03090 0.04695
|
||
|
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 -0.00701 0.01383 0.02026 0.03839 0.05823
|
||
|
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 -0.00752 0.01389 0.01846 0.03566 0.04101
|
||
|
18 10D 0 0.00007 -0.00010 -0.00013 -0.00025 -0.00037
|
||
|
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 -0.00002 -0.00002 -0.00008 -0.00016 0.00011
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00006 -0.00018 -0.00034 -0.00064 -0.00123
|
||
|
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 0.00077 -0.00114 -0.00109 -0.00222 -0.00043
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00038 -0.00064 -0.00085 -0.00160 -0.00259
|
||
|
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 0.00042 -0.00045 -0.00017 -0.00043 0.00085
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00003 0.00007 0.00011 0.00022 0.00007
|
||
|
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 -0.00004 0.00011 0.00015 0.00031 -0.00005
|
||
|
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 -0.00017 0.00021 0.00017 0.00034 0.00021
|
||
|
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 -0.00031 0.00038 0.00025 0.00054 -0.00017
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00002 -0.00003 -0.00002 -0.00004 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00003 -0.00004 -0.00003 -0.00006 0.00003
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00002 0.00002 0.00002 0.00003 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00278 0.00485 0.00531 0.01085 0.00083
|
||
|
57 2S -0.00582 0.01072 0.01216 0.02489 0.00056
|
||
|
58 3S -0.00152 0.00288 0.00273 0.00605 -0.00890
|
||
|
59 4S 0.00015 -0.00039 -0.00067 -0.00125 -0.00213
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00047 -0.00082 -0.00090 -0.00184 -0.00024
|
||
|
62 5PZ -0.00046 0.00082 0.00095 0.00190 0.00085
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00049 -0.00116 -0.00155 -0.00313 -0.00030
|
||
|
65 6PZ -0.00067 0.00149 0.00203 0.00403 0.00211
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00024 -0.00051 -0.00060 -0.00124 0.00041
|
||
|
68 7PZ -0.00091 0.00179 0.00240 0.00470 0.00416
|
||
|
69 8D 0 -0.00005 0.00009 0.00012 0.00023 0.00024
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00018 -0.00034 -0.00041 -0.00082 -0.00026
|
||
|
72 8D+2 0.00010 -0.00019 -0.00022 -0.00045 -0.00003
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00008 0.00018 0.00027 0.00052 0.00053
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00013 -0.00032 -0.00048 -0.00095 -0.00066
|
||
|
77 9D+2 -0.00003 0.00001 -0.00001 -0.00003 0.00023
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00001 -0.00002 -0.00003 0.00004
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00006 -0.00011 -0.00013 -0.00025 -0.00020
|
||
|
82 10F+2 0.00005 -0.00009 -0.00011 -0.00021 -0.00008
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 -0.00002 0.00004 0.00004 0.00009 -0.00002
|
||
|
86 3 H 1S -0.00278 0.00485 0.00531 0.01085 0.00083
|
||
|
87 2S -0.00582 0.01072 0.01216 0.02489 0.00056
|
||
|
88 3S -0.00152 0.00288 0.00273 0.00605 -0.00890
|
||
|
89 4S 0.00015 -0.00039 -0.00067 -0.00125 -0.00213
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -0.00047 0.00082 0.00090 0.00184 0.00024
|
||
|
92 5PZ -0.00046 0.00082 0.00095 0.00190 0.00085
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.00049 0.00116 0.00155 0.00313 0.00030
|
||
|
95 6PZ -0.00067 0.00149 0.00203 0.00403 0.00211
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
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|
111 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 10F-1 0.00000
|
||
|
112 10F+2 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.35952
|
||
|
2 2S -0.29026 0.24995
|
||
|
3 3S -0.02198 0.05050 0.07016
|
||
|
4 4S -0.06908 0.12011 0.13934 0.27860
|
||
|
5 5S -0.03285 0.05903 0.07112 0.14142 0.08400
|
||
|
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 -0.00449 0.00737 0.00931 0.01778 0.02597
|
||
|
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 -0.00589 0.01131 0.01630 0.03090 0.04695
|
||
|
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 -0.00701 0.01383 0.02026 0.03839 0.05823
|
||
|
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 -0.00752 0.01389 0.01846 0.03566 0.04101
|
||
|
18 10D 0 0.00007 -0.00010 -0.00013 -0.00025 -0.00037
|
||
|
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 -0.00002 -0.00002 -0.00008 -0.00016 0.00011
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00006 -0.00018 -0.00034 -0.00064 -0.00123
|
||
|
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 0.00077 -0.00114 -0.00109 -0.00222 -0.00043
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00038 -0.00064 -0.00085 -0.00160 -0.00259
|
||
|
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 0.00042 -0.00045 -0.00017 -0.00043 0.00085
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00003 0.00007 0.00011 0.00022 0.00007
|
||
|
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 -0.00004 0.00011 0.00015 0.00031 -0.00005
|
||
|
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 -0.00017 0.00021 0.00017 0.00034 0.00021
|
||
|
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 -0.00031 0.00038 0.00025 0.00054 -0.00017
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00002 -0.00003 -0.00002 -0.00004 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00003 -0.00004 -0.00003 -0.00006 0.00003
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00002 0.00002 0.00002 0.00003 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00278 0.00485 0.00531 0.01085 0.00083
|
||
|
57 2S -0.00582 0.01072 0.01216 0.02489 0.00056
|
||
|
58 3S -0.00152 0.00288 0.00273 0.00605 -0.00890
|
||
|
59 4S 0.00015 -0.00039 -0.00067 -0.00125 -0.00213
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00047 -0.00082 -0.00090 -0.00184 -0.00024
|
||
|
62 5PZ -0.00046 0.00082 0.00095 0.00190 0.00085
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00049 -0.00116 -0.00155 -0.00313 -0.00030
|
||
|
65 6PZ -0.00067 0.00149 0.00203 0.00403 0.00211
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00024 -0.00051 -0.00060 -0.00124 0.00041
|
||
|
68 7PZ -0.00091 0.00179 0.00240 0.00470 0.00416
|
||
|
69 8D 0 -0.00005 0.00009 0.00012 0.00023 0.00024
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00018 -0.00034 -0.00041 -0.00082 -0.00026
|
||
|
72 8D+2 0.00010 -0.00019 -0.00022 -0.00045 -0.00003
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00008 0.00018 0.00027 0.00052 0.00053
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00013 -0.00032 -0.00048 -0.00095 -0.00066
|
||
|
77 9D+2 -0.00003 0.00001 -0.00001 -0.00003 0.00023
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00001 -0.00002 -0.00003 0.00004
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00006 -0.00011 -0.00013 -0.00025 -0.00020
|
||
|
82 10F+2 0.00005 -0.00009 -0.00011 -0.00021 -0.00008
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 -0.00002 0.00004 0.00004 0.00009 -0.00002
|
||
|
86 3 H 1S -0.00278 0.00485 0.00531 0.01085 0.00083
|
||
|
87 2S -0.00582 0.01072 0.01216 0.02489 0.00056
|
||
|
88 3S -0.00152 0.00288 0.00273 0.00605 -0.00890
|
||
|
89 4S 0.00015 -0.00039 -0.00067 -0.00125 -0.00213
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -0.00047 0.00082 0.00090 0.00184 0.00024
|
||
|
92 5PZ -0.00046 0.00082 0.00095 0.00190 0.00085
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.00049 0.00116 0.00155 0.00313 0.00030
|
||
|
95 6PZ -0.00067 0.00149 0.00203 0.00403 0.00211
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -0.00024 0.00051 0.00060 0.00124 -0.00041
|
||
|
98 7PZ -0.00091 0.00179 0.00240 0.00470 0.00416
|
||
|
99 8D 0 -0.00005 0.00009 0.00012 0.00023 0.00024
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.00018 0.00034 0.00041 0.00082 0.00026
|
||
|
102 8D+2 0.00010 -0.00019 -0.00022 -0.00045 -0.00003
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.00008 0.00018 0.00027 0.00052 0.00053
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00013 0.00032 0.00048 0.00095 0.00066
|
||
|
107 9D+2 -0.00003 0.00001 -0.00001 -0.00003 0.00023
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 -0.00001 -0.00002 -0.00003 0.00004
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 -0.00006 0.00011 0.00013 0.00025 0.00020
|
||
|
112 10F+2 0.00005 -0.00009 -0.00011 -0.00021 -0.00008
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00002 -0.00004 -0.00004 -0.00009 0.00002
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.03160
|
||
|
7 6PY 0.00000 0.01984
|
||
|
8 6PZ 0.00000 0.00000 0.02466
|
||
|
9 7PX 0.05804 0.00000 0.00000 0.10661
|
||
|
10 7PY 0.00000 0.03661 0.00000 0.00000 0.06757
|
||
|
11 7PZ 0.00000 0.00000 0.04536 0.00000 0.00000
|
||
|
12 8PX 0.07239 0.00000 0.00000 0.13296 0.00000
|
||
|
13 8PY 0.00000 0.04288 0.00000 0.00000 0.07914
|
||
|
14 8PZ 0.00000 0.00000 0.05621 0.00000 0.00000
|
||
|
15 9PX 0.05121 0.00000 0.00000 0.09406 0.00000
|
||
|
16 9PY 0.00000 0.01585 0.00000 0.00000 0.02925
|
||
|
17 9PZ 0.00000 0.00000 0.03407 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00035 0.00000 0.00000
|
||
|
19 10D+1 -0.00038 0.00000 0.00000 -0.00069 0.00000
|
||
|
20 10D-1 0.00000 -0.00070 0.00000 0.00000 -0.00129
|
||
|
21 10D+2 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00130 0.00000 0.00000
|
||
|
24 11D+1 -0.00136 0.00000 0.00000 -0.00249 0.00000
|
||
|
25 11D-1 0.00000 -0.00259 0.00000 0.00000 -0.00477
|
||
|
26 11D+2 0.00000 0.00000 0.00083 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00257 0.00000 0.00000
|
||
|
29 12D+1 -0.00279 0.00000 0.00000 -0.00512 0.00000
|
||
|
30 12D-1 0.00000 -0.00273 0.00000 0.00000 -0.00504
|
||
|
31 12D+2 0.00000 0.00000 0.00144 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
34 13F+1 0.00008 0.00000 0.00000 0.00014 0.00000
|
||
|
35 13F-1 0.00000 0.00010 0.00000 0.00000 0.00018
|
||
|
36 13F+2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00020 0.00000 0.00000 -0.00038 0.00000
|
||
|
39 13F-3 0.00000 -0.00021 0.00000 0.00000 -0.00039
|
||
|
40 14F 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
41 14F+1 0.00028 0.00000 0.00000 0.00051 0.00000
|
||
|
42 14F-1 0.00000 0.00007 0.00000 0.00000 0.00013
|
||
|
43 14F+2 0.00000 0.00000 -0.00058 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00067 0.00000 0.00000 -0.00123 0.00000
|
||
|
46 14F-3 0.00000 -0.00046 0.00000 0.00000 -0.00084
|
||
|
47 15G 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
48 15G+1 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
49 15G-1 0.00000 0.00004 0.00000 0.00000 0.00007
|
||
|
50 15G+2 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00007 0.00000 0.00000 0.00012 0.00000
|
||
|
53 15G-3 0.00000 0.00008 0.00000 0.00000 0.00015
|
||
|
54 15G+4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00752 -0.00579 0.00000 0.01387
|
||
|
57 2S 0.00000 0.01982 -0.01518 0.00000 0.03658
|
||
|
58 3S 0.00000 0.02579 -0.01623 0.00000 0.04760
|
||
|
59 4S 0.00000 0.00542 -0.00216 0.00000 0.01001
|
||
|
60 5PX 0.00079 0.00000 0.00000 0.00145 0.00000
|
||
|
61 5PY 0.00000 -0.00060 0.00084 0.00000 -0.00110
|
||
|
62 5PZ 0.00000 0.00076 -0.00003 0.00000 0.00140
|
||
|
63 6PX 0.00211 0.00000 0.00000 0.00388 0.00000
|
||
|
64 6PY 0.00000 -0.00128 0.00160 0.00000 -0.00237
|
||
|
65 6PZ 0.00000 0.00189 0.00035 0.00000 0.00349
|
||
|
66 7PX 0.00505 0.00000 0.00000 0.00928 0.00000
|
||
|
67 7PY 0.00000 -0.00188 0.00136 0.00000 -0.00347
|
||
|
68 7PZ 0.00000 0.00236 0.00276 0.00000 0.00435
|
||
|
69 8D 0 0.00000 0.00013 0.00018 0.00000 0.00024
|
||
|
70 8D+1 0.00023 0.00000 0.00000 0.00042 0.00000
|
||
|
71 8D-1 0.00000 -0.00033 0.00017 0.00000 -0.00062
|
||
|
72 8D+2 0.00000 -0.00010 0.00025 0.00000 -0.00019
|
||
|
73 8D-2 -0.00029 0.00000 0.00000 -0.00052 0.00000
|
||
|
74 9D 0 0.00000 0.00023 0.00041 0.00000 0.00043
|
||
|
75 9D+1 0.00053 0.00000 0.00000 0.00096 0.00000
|
||
|
76 9D-1 0.00000 -0.00056 -0.00030 0.00000 -0.00104
|
||
|
77 9D+2 0.00000 -0.00031 0.00034 0.00000 -0.00057
|
||
|
78 9D-2 -0.00078 0.00000 0.00000 -0.00143 0.00000
|
||
|
79 10F 0 0.00000 -0.00002 0.00008 0.00000 -0.00003
|
||
|
80 10F+1 0.00006 0.00000 0.00000 0.00012 0.00000
|
||
|
81 10F-1 0.00000 -0.00011 -0.00012 0.00000 -0.00021
|
||
|
82 10F+2 0.00000 -0.00009 0.00002 0.00000 -0.00016
|
||
|
83 10F-2 -0.00019 0.00000 0.00000 -0.00035 0.00000
|
||
|
84 10F+3 -0.00016 0.00000 0.00000 -0.00029 0.00000
|
||
|
85 10F-3 0.00000 0.00002 -0.00008 0.00000 0.00003
|
||
|
86 3 H 1S 0.00000 -0.00752 -0.00579 0.00000 -0.01387
|
||
|
87 2S 0.00000 -0.01982 -0.01518 0.00000 -0.03658
|
||
|
88 3S 0.00000 -0.02579 -0.01623 0.00000 -0.04760
|
||
|
89 4S 0.00000 -0.00542 -0.00216 0.00000 -0.01001
|
||
|
90 5PX 0.00079 0.00000 0.00000 0.00145 0.00000
|
||
|
91 5PY 0.00000 -0.00060 -0.00084 0.00000 -0.00110
|
||
|
92 5PZ 0.00000 -0.00076 -0.00003 0.00000 -0.00140
|
||
|
93 6PX 0.00211 0.00000 0.00000 0.00388 0.00000
|
||
|
94 6PY 0.00000 -0.00128 -0.00160 0.00000 -0.00237
|
||
|
95 6PZ 0.00000 -0.00189 0.00035 0.00000 -0.00349
|
||
|
96 7PX 0.00505 0.00000 0.00000 0.00928 0.00000
|
||
|
97 7PY 0.00000 -0.00188 -0.00136 0.00000 -0.00347
|
||
|
98 7PZ 0.00000 -0.00236 0.00276 0.00000 -0.00435
|
||
|
99 8D 0 0.00000 -0.00013 0.00018 0.00000 -0.00024
|
||
|
100 8D+1 0.00023 0.00000 0.00000 0.00042 0.00000
|
||
|
101 8D-1 0.00000 -0.00033 -0.00017 0.00000 -0.00062
|
||
|
102 8D+2 0.00000 0.00010 0.00025 0.00000 0.00019
|
||
|
103 8D-2 0.00029 0.00000 0.00000 0.00052 0.00000
|
||
|
104 9D 0 0.00000 -0.00023 0.00041 0.00000 -0.00043
|
||
|
105 9D+1 0.00053 0.00000 0.00000 0.00096 0.00000
|
||
|
106 9D-1 0.00000 -0.00056 0.00030 0.00000 -0.00104
|
||
|
107 9D+2 0.00000 0.00031 0.00034 0.00000 0.00057
|
||
|
108 9D-2 0.00078 0.00000 0.00000 0.00143 0.00000
|
||
|
109 10F 0 0.00000 0.00002 0.00008 0.00000 0.00003
|
||
|
110 10F+1 0.00006 0.00000 0.00000 0.00012 0.00000
|
||
|
111 10F-1 0.00000 -0.00011 0.00012 0.00000 -0.00021
|
||
|
112 10F+2 0.00000 0.00009 0.00002 0.00000 0.00016
|
||
|
113 10F-2 0.00019 0.00000 0.00000 0.00035 0.00000
|
||
|
114 10F+3 -0.00016 0.00000 0.00000 -0.00029 0.00000
|
||
|
115 10F-3 0.00000 0.00002 0.00008 0.00000 0.00003
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.08346
|
||
|
12 8PX 0.00000 0.16583
|
||
|
13 8PY 0.00000 0.00000 0.09269
|
||
|
14 8PZ 0.10344 0.00000 0.00000 0.12820
|
||
|
15 9PX 0.00000 0.11731 0.00000 0.00000 0.08299
|
||
|
16 9PY 0.00000 0.00000 0.03426 0.00000 0.00000
|
||
|
17 9PZ 0.06260 0.00000 0.00000 0.07759 0.00000
|
||
|
18 10D 0 -0.00065 0.00000 0.00000 -0.00080 0.00000
|
||
|
19 10D+1 0.00000 -0.00086 0.00000 0.00000 -0.00061
|
||
|
20 10D-1 0.00000 0.00000 -0.00151 0.00000 0.00000
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|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 3 H 1S 0.00506
|
||
|
87 2S 0.01310 0.03398
|
||
|
88 3S 0.01459 0.03815 0.04540
|
||
|
89 4S 0.00258 0.00679 0.00850 0.00167
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
91 5PY 0.00056 0.00144 0.00149 0.00024 0.00000
|
||
|
92 5PZ 0.00041 0.00104 0.00114 0.00021 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
94 6PY 0.00111 0.00285 0.00301 0.00050 0.00000
|
||
|
95 6PZ 0.00085 0.00218 0.00248 0.00049 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
97 7PY 0.00116 0.00302 0.00349 0.00064 0.00000
|
||
|
98 7PZ 0.00040 0.00102 0.00143 0.00041 0.00000
|
||
|
99 8D 0 0.00001 0.00003 0.00006 0.00002 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
101 8D-1 0.00022 0.00056 0.00061 0.00011 0.00000
|
||
|
102 8D+2 -0.00013 -0.00034 -0.00034 -0.00005 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
104 9D 0 0.00000 0.00001 0.00005 0.00003 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
106 9D-1 0.00018 0.00047 0.00058 0.00013 0.00000
|
||
|
107 9D+2 -0.00021 -0.00056 -0.00064 -0.00011 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
109 10F 0 -0.00003 -0.00007 -0.00008 -0.00001 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00002 0.00006 0.00008 0.00002 0.00000
|
||
|
112 10F+2 -0.00005 -0.00013 -0.00014 -0.00003 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 -0.00003 -0.00009 -0.00009 -0.00001 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 5PY 0.00007
|
||
|
92 5PZ 0.00004 0.00004
|
||
|
93 6PX 0.00000 0.00000 0.00014
|
||
|
94 6PY 0.00013 0.00008 0.00000 0.00026
|
||
|
95 6PZ 0.00008 0.00010 0.00000 0.00016 0.00024
|
||
|
96 7PX 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
97 7PY 0.00012 0.00009 0.00000 0.00025 0.00019
|
||
|
98 7PZ 0.00000 0.00011 0.00000 0.00002 0.00030
|
||
|
99 8D 0 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
100 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
101 8D-1 0.00002 0.00002 0.00000 0.00005 0.00004
|
||
|
102 8D+2 -0.00002 -0.00001 0.00000 -0.00003 -0.00002
|
||
|
103 8D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00001 0.00000 -0.00001 0.00003
|
||
|
105 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
106 9D-1 0.00001 0.00003 0.00000 0.00003 0.00007
|
||
|
107 9D+2 -0.00002 -0.00001 0.00000 -0.00005 -0.00003
|
||
|
108 9D-2 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
112 10F+2 -0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
||
|
113 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 7PX 0.00081
|
||
|
97 7PY 0.00000 0.00027
|
||
|
98 7PZ 0.00000 0.00009 0.00062
|
||
|
99 8D 0 0.00000 0.00000 0.00004 0.00000
|
||
|
100 8D+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00005 0.00003 0.00000 0.00000
|
||
|
102 8D+2 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
103 8D-2 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
105 9D+1 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00004 0.00011 0.00001 0.00000
|
||
|
107 9D+2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00012 0.00000 0.00000 0.00000 0.00001
|
||
|
109 10F 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
110 10F+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00001 0.00003 0.00000 0.00000
|
||
|
112 10F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
113 10F-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 8D-1 0.00001
|
||
|
102 8D+2 -0.00001 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
106 9D-1 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
107 9D+2 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00001 0.00000 0.00001
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 9D-1 0.00002
|
||
|
107 9D+2 -0.00001 0.00001
|
||
|
108 9D-2 0.00000 0.00000 0.00002
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 10F-1 0.00000
|
||
|
112 10F+2 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.71904
|
||
|
2 2S 0.48626 0.49990
|
||
|
3 3S -0.01488 -0.06467 0.14032
|
||
|
4 4S -0.02479 -0.09058 0.23706 0.55720
|
||
|
5 5S -0.00580 -0.02301 0.07708 0.23725 0.16801
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00001 0.00038 0.00276 0.00029
|
||
|
57 2S -0.00022 -0.00098 0.00421 0.01647 0.00048
|
||
|
58 3S -0.00014 -0.00058 0.00162 0.00608 -0.01206
|
||
|
59 4S 0.00001 0.00006 -0.00033 -0.00112 -0.00306
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.00002 0.00016 0.00050 0.00004
|
||
|
62 5PZ 0.00000 -0.00001 0.00013 0.00041 0.00011
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.00004 -0.00023 0.00084 0.00210 0.00013
|
||
|
65 6PZ -0.00004 -0.00023 0.00087 0.00212 0.00071
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY -0.00003 -0.00015 0.00045 0.00124 -0.00034
|
||
|
68 7PZ -0.00010 -0.00041 0.00141 0.00368 0.00274
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.00002 0.00011 0.00017 0.00001
|
||
|
72 8D+2 0.00000 -0.00001 0.00004 0.00006 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00001 0.00002 0.00003 0.00001
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 -0.00003 -0.00013 0.00039 0.00061 0.00015
|
||
|
77 9D+2 0.00000 0.00000 0.00001 0.00001 -0.00003
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.00002 0.00003 0.00002 0.00000
|
||
|
82 10F+2 -0.00001 -0.00002 0.00004 0.00003 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
86 3 H 1S 0.00000 -0.00001 0.00038 0.00276 0.00029
|
||
|
87 2S -0.00022 -0.00098 0.00421 0.01647 0.00048
|
||
|
88 3S -0.00014 -0.00058 0.00162 0.00608 -0.01206
|
||
|
89 4S 0.00001 0.00006 -0.00033 -0.00112 -0.00306
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00000 -0.00002 0.00016 0.00050 0.00004
|
||
|
92 5PZ 0.00000 -0.00001 0.00013 0.00041 0.00011
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.00004 -0.00023 0.00084 0.00210 0.00013
|
||
|
95 6PZ -0.00004 -0.00023 0.00087 0.00212 0.00071
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -0.00003 -0.00015 0.00045 0.00124 -0.00034
|
||
|
98 7PZ -0.00010 -0.00041 0.00141 0.00368 0.00274
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 -0.00002 0.00011 0.00017 0.00001
|
||
|
102 8D+2 0.00000 -0.00001 0.00004 0.00006 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 -0.00001 0.00002 0.00003 0.00001
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00003 -0.00013 0.00039 0.00061 0.00015
|
||
|
107 9D+2 0.00000 0.00000 0.00001 0.00001 -0.00003
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 -0.00002 0.00003 0.00002 0.00000
|
||
|
112 10F+2 -0.00001 -0.00002 0.00004 0.00003 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.06321
|
||
|
7 6PY 0.00000 0.03967
|
||
|
8 6PZ 0.00000 0.00000 0.04932
|
||
|
9 7PX 0.07570 0.00000 0.00000 0.21322
|
||
|
10 7PY 0.00000 0.04775 0.00000 0.00000 0.13514
|
||
|
11 7PZ 0.00000 0.00000 0.05915 0.00000 0.00000
|
||
|
12 8PX 0.03869 0.00000 0.00000 0.19002 0.00000
|
||
|
13 8PY 0.00000 0.02292 0.00000 0.00000 0.11310
|
||
|
14 8PZ 0.00000 0.00000 0.03005 0.00000 0.00000
|
||
|
15 9PX 0.00817 0.00000 0.00000 0.05396 0.00000
|
||
|
16 9PY 0.00000 0.00253 0.00000 0.00000 0.01678
|
||
|
17 9PZ 0.00000 0.00000 0.00543 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
|
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||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00004
|
||
|
77 9D+2 0.00000 0.00002
|
||
|
78 9D-2 0.00000 0.00000 0.00004
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 2S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
88 3S 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
88 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 3 H 1S 0.01012
|
||
|
87 2S 0.01866 0.06795
|
||
|
88 3S 0.01120 0.06081 0.09081
|
||
|
89 4S 0.00097 0.00637 0.01392 0.00335
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 5PY 0.00014
|
||
|
92 5PZ 0.00000 0.00009
|
||
|
93 6PX 0.00000 0.00000 0.00028
|
||
|
94 6PY 0.00020 0.00000 0.00000 0.00051
|
||
|
95 6PZ 0.00000 0.00015 0.00000 0.00000 0.00048
|
||
|
96 7PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
||
|
97 7PY 0.00008 0.00000 0.00000 0.00035 0.00000
|
||
|
98 7PZ 0.00000 0.00007 0.00000 0.00000 0.00043
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 7PX 0.00162
|
||
|
97 7PY 0.00000 0.00055
|
||
|
98 7PZ 0.00000 0.00000 0.00123
|
||
|
99 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 8D-1 0.00002
|
||
|
102 8D+2 0.00000 0.00001
|
||
|
103 8D-2 0.00000 0.00000 0.00001
|
||
|
104 9D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 9D-1 0.00004
|
||
|
107 9D+2 0.00000 0.00002
|
||
|
108 9D-2 0.00000 0.00000 0.00004
|
||
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 10F-1 0.00000
|
||
|
112 10F+2 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.15862 0.57931 0.57931 0.00000
|
||
|
2 2S 0.80239 0.40120 0.40120 0.00000
|
||
|
3 3S 0.39567 0.19783 0.19783 0.00000
|
||
|
4 4S 0.98654 0.49327 0.49327 0.00000
|
||
|
5 5S 0.43186 0.21593 0.21593 0.00000
|
||
|
6 6PX 0.18791 0.09395 0.09395 0.00000
|
||
|
7 6PY 0.12389 0.06195 0.06195 0.00000
|
||
|
8 6PZ 0.15013 0.07507 0.07507 0.00000
|
||
|
9 7PX 0.54644 0.27322 0.27322 0.00000
|
||
|
10 7PY 0.38665 0.19333 0.19333 0.00000
|
||
|
11 7PZ 0.45291 0.22646 0.22646 0.00000
|
||
|
12 8PX 0.75769 0.37884 0.37884 0.00000
|
||
|
13 8PY 0.55412 0.27706 0.27706 0.00000
|
||
|
14 8PZ 0.66003 0.33001 0.33001 0.00000
|
||
|
15 9PX 0.41827 0.20914 0.20914 0.00000
|
||
|
16 9PY 0.16848 0.08424 0.08424 0.00000
|
||
|
17 9PZ 0.32160 0.16080 0.16080 0.00000
|
||
|
18 10D 0 0.00007 0.00004 0.00004 0.00000
|
||
|
19 10D+1 0.00006 0.00003 0.00003 0.00000
|
||
|
20 10D-1 0.00047 0.00024 0.00024 0.00000
|
||
|
21 10D+2 0.00007 0.00003 0.00003 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00068 0.00034 0.00034 0.00000
|
||
|
24 11D+1 0.00052 0.00026 0.00026 0.00000
|
||
|
25 11D-1 0.00548 0.00274 0.00274 0.00000
|
||
|
26 11D+2 0.00102 0.00051 0.00051 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00207 0.00103 0.00103 0.00000
|
||
|
29 12D+1 0.00159 0.00079 0.00079 0.00000
|
||
|
30 12D-1 0.00991 0.00496 0.00496 0.00000
|
||
|
31 12D+2 0.00213 0.00106 0.00106 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00001 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00002 0.00001 0.00001 0.00000
|
||
|
36 13F+2 0.00010 0.00005 0.00005 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00002 0.00001 0.00001 0.00000
|
||
|
39 13F-3 0.00005 0.00003 0.00003 0.00000
|
||
|
40 14F 0 0.00001 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00002 0.00001 0.00001 0.00000
|
||
|
42 14F-1 0.00006 0.00003 0.00003 0.00000
|
||
|
43 14F+2 0.00073 0.00036 0.00036 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00014 0.00007 0.00007 0.00000
|
||
|
46 14F-3 0.00038 0.00019 0.00019 0.00000
|
||
|
47 15G 0 0.00001 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00003 0.00001 0.00001 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00003 0.00002 0.00002 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.06539 0.03269 0.03269 0.00000
|
||
|
57 2S 0.28328 0.14164 0.14164 0.00000
|
||
|
58 3S 0.26751 0.13375 0.13375 0.00000
|
||
|
59 4S 0.02038 0.01019 0.01019 0.00000
|
||
|
60 5PX 0.00114 0.00057 0.00057 0.00000
|
||
|
61 5PY 0.00301 0.00150 0.00150 0.00000
|
||
|
62 5PZ 0.00206 0.00103 0.00103 0.00000
|
||
|
63 6PX 0.00766 0.00383 0.00383 0.00000
|
||
|
64 6PY 0.01023 0.00511 0.00511 0.00000
|
||
|
65 6PZ 0.01002 0.00501 0.00501 0.00000
|
||
|
66 7PX 0.02922 0.01461 0.01461 0.00000
|
||
|
67 7PY 0.00157 0.00078 0.00078 0.00000
|
||
|
68 7PZ 0.02223 0.01112 0.01112 0.00000
|
||
|
69 8D 0 0.00028 0.00014 0.00014 0.00000
|
||
|
70 8D+1 0.00021 0.00010 0.00010 0.00000
|
||
|
71 8D-1 0.00077 0.00038 0.00038 0.00000
|
||
|
72 8D+2 0.00040 0.00020 0.00020 0.00000
|
||
|
73 8D-2 0.00034 0.00017 0.00017 0.00000
|
||
|
74 9D 0 0.00199 0.00100 0.00100 0.00000
|
||
|
75 9D+1 0.00150 0.00075 0.00075 0.00000
|
||
|
76 9D-1 0.00183 0.00091 0.00091 0.00000
|
||
|
77 9D+2 0.00033 0.00016 0.00016 0.00000
|
||
|
78 9D-2 0.00301 0.00150 0.00150 0.00000
|
||
|
79 10F 0 0.00007 0.00003 0.00003 0.00000
|
||
|
80 10F+1 0.00003 0.00002 0.00002 0.00000
|
||
|
81 10F-1 0.00036 0.00018 0.00018 0.00000
|
||
|
82 10F+2 0.00010 0.00005 0.00005 0.00000
|
||
|
83 10F-2 0.00033 0.00017 0.00017 0.00000
|
||
|
84 10F+3 0.00023 0.00011 0.00011 0.00000
|
||
|
85 10F-3 0.00010 0.00005 0.00005 0.00000
|
||
|
86 3 H 1S 0.06539 0.03269 0.03269 0.00000
|
||
|
87 2S 0.28328 0.14164 0.14164 0.00000
|
||
|
88 3S 0.26751 0.13375 0.13375 0.00000
|
||
|
89 4S 0.02038 0.01019 0.01019 0.00000
|
||
|
90 5PX 0.00114 0.00057 0.00057 0.00000
|
||
|
91 5PY 0.00301 0.00150 0.00150 0.00000
|
||
|
92 5PZ 0.00206 0.00103 0.00103 0.00000
|
||
|
93 6PX 0.00766 0.00383 0.00383 0.00000
|
||
|
94 6PY 0.01023 0.00511 0.00511 0.00000
|
||
|
95 6PZ 0.01002 0.00501 0.00501 0.00000
|
||
|
96 7PX 0.02922 0.01461 0.01461 0.00000
|
||
|
97 7PY 0.00157 0.00078 0.00078 0.00000
|
||
|
98 7PZ 0.02223 0.01112 0.01112 0.00000
|
||
|
99 8D 0 0.00028 0.00014 0.00014 0.00000
|
||
|
100 8D+1 0.00021 0.00010 0.00010 0.00000
|
||
|
101 8D-1 0.00077 0.00038 0.00038 0.00000
|
||
|
102 8D+2 0.00040 0.00020 0.00020 0.00000
|
||
|
103 8D-2 0.00034 0.00017 0.00017 0.00000
|
||
|
104 9D 0 0.00199 0.00100 0.00100 0.00000
|
||
|
105 9D+1 0.00150 0.00075 0.00075 0.00000
|
||
|
106 9D-1 0.00183 0.00091 0.00091 0.00000
|
||
|
107 9D+2 0.00033 0.00016 0.00016 0.00000
|
||
|
108 9D-2 0.00301 0.00150 0.00150 0.00000
|
||
|
109 10F 0 0.00007 0.00003 0.00003 0.00000
|
||
|
110 10F+1 0.00003 0.00002 0.00002 0.00000
|
||
|
111 10F-1 0.00036 0.00018 0.00018 0.00000
|
||
|
112 10F+2 0.00010 0.00005 0.00005 0.00000
|
||
|
113 10F-2 0.00033 0.00017 0.00017 0.00000
|
||
|
114 10F+3 0.00023 0.00011 0.00011 0.00000
|
||
|
115 10F-3 0.00010 0.00005 0.00005 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 O 7.776786 0.376044 0.376044
|
||
|
2 H 0.376044 0.405106 -0.045587
|
||
|
3 H 0.376044 -0.045587 0.405106
|
||
|
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 -0.528874 0.000000
|
||
|
2 H 0.264437 0.000000
|
||
|
3 H 0.264437 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>= 19.3146
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -2.0240 Tot= 2.0240
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.4240 YY= -4.2184 ZZ= -6.1227
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.5023 YY= 1.7033 ZZ= -0.2010
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2180 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.2770 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.4137 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -6.0212 YYYY= -5.7992 ZZZZ= -6.7784 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.2958 XXZZ= -2.1918 YYZZ= -1.7196
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.150016517281D+00 E-N=-1.989991293083D+02 KE= 7.598902287374D+01
|
||
|
Symmetry A1 KE= 6.792459356402D+01
|
||
|
Symmetry A2 KE= 2.144659122609D-21
|
||
|
Symmetry B1 KE= 4.497837420434D+00
|
||
|
Symmetry B2 KE= 3.566591889279D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -20.561014 29.201173
|
||
|
2 (A1)--O -1.347577 2.609500
|
||
|
3 (B2)--O -0.710173 1.783296
|
||
|
4 (A1)--O -0.582590 2.151624
|
||
|
5 (B1)--O -0.507994 2.248919
|
||
|
6 (A1)--V 0.116530 0.454568
|
||
|
7 (B2)--V 0.170911 0.422825
|
||
|
8 (B2)--V 0.447192 0.800995
|
||
|
9 (A1)--V 0.462778 0.794588
|
||
|
10 (A1)--V 0.501169 1.285555
|
||
|
11 (B1)--V 0.583714 1.403606
|
||
|
12 (A1)--V 0.602586 0.860578
|
||
|
13 (B2)--V 0.614234 1.403308
|
||
|
14 (A2)--V 0.657138 0.799192
|
||
|
15 (B1)--V 0.715320 0.844002
|
||
|
16 (A1)--V 0.852470 1.685206
|
||
|
17 (B2)--V 0.919322 1.018023
|
||
|
18 (A1)--V 1.110406 1.773931
|
||
|
19 (B2)--V 1.153312 1.890848
|
||
|
20 (B2)--V 1.346317 1.712048
|
||
|
21 (A1)--V 1.419820 1.943785
|
||
|
22 (B1)--V 1.482386 1.733591
|
||
|
23 (A2)--V 1.484169 1.745993
|
||
|
24 (A1)--V 1.576373 1.905223
|
||
|
25 (A1)--V 1.685035 2.523808
|
||
|
26 (B2)--V 1.912148 2.815995
|
||
|
27 (B1)--V 2.062386 2.241203
|
||
|
28 (A1)--V 2.188599 2.468353
|
||
|
29 (A2)--V 2.293725 2.579747
|
||
|
30 (B2)--V 2.364194 2.573100
|
||
|
31 (B1)--V 2.422750 3.195412
|
||
|
32 (A1)--V 2.489035 2.757986
|
||
|
33 (B2)--V 2.516899 2.833884
|
||
|
34 (B1)--V 2.579385 4.108856
|
||
|
35 (A2)--V 2.586976 2.762395
|
||
|
36 (B2)--V 2.651434 3.256112
|
||
|
37 (A1)--V 2.669711 3.307251
|
||
|
38 (A2)--V 2.836129 3.109113
|
||
|
39 (A1)--V 2.853115 4.115465
|
||
|
40 (B1)--V 3.037044 3.818530
|
||
|
41 (B2)--V 3.133371 3.905969
|
||
|
42 (B2)--V 3.287397 3.991267
|
||
|
43 (A1)--V 3.343558 4.724697
|
||
|
44 (A1)--V 3.454734 4.709026
|
||
|
45 (B2)--V 3.624256 4.390534
|
||
|
46 (A1)--V 3.829616 5.724653
|
||
|
47 (B1)--V 3.995389 4.484262
|
||
|
48 (A2)--V 4.128599 4.948080
|
||
|
49 (B1)--V 4.192186 4.885934
|
||
|
50 (A1)--V 4.213888 4.921721
|
||
|
51 (B2)--V 4.432739 5.424755
|
||
|
52 (A1)--V 4.496318 5.985739
|
||
|
53 (A1)--V 4.696131 5.949145
|
||
|
54 (B1)--V 4.739846 5.503213
|
||
|
55 (B2)--V 4.789772 5.381953
|
||
|
56 (A2)--V 4.915990 5.586079
|
||
|
57 (B2)--V 5.354010 6.555709
|
||
|
58 (A1)--V 5.384916 6.643324
|
||
|
59 (B1)--V 5.963329 6.262805
|
||
|
60 (A1)--V 6.098872 6.707691
|
||
|
61 (A2)--V 6.242131 6.529825
|
||
|
62 (B2)--V 6.317794 6.652881
|
||
|
63 (A2)--V 6.731248 7.155535
|
||
|
64 (A1)--V 6.768228 7.200373
|
||
|
65 (B2)--V 7.065751 7.632549
|
||
|
66 (B2)--V 7.264773 8.311942
|
||
|
67 (B1)--V 7.299333 7.895292
|
||
|
68 (B1)--V 7.358235 8.121451
|
||
|
69 (A2)--V 7.434373 8.143237
|
||
|
70 (B2)--V 7.538109 8.247872
|
||
|
71 (A1)--V 7.539387 9.089860
|
||
|
72 (A1)--V 7.571416 8.377525
|
||
|
73 (B1)--V 8.002674 8.577364
|
||
|
74 (B2)--V 8.063547 9.164477
|
||
|
75 (B1)--V 8.097984 8.732838
|
||
|
76 (A1)--V 8.144796 8.887858
|
||
|
77 (A2)--V 8.156159 8.761757
|
||
|
78 (B2)--V 8.276427 9.009390
|
||
|
79 (A2)--V 8.325575 8.852283
|
||
|
80 (A1)--V 8.352462 9.715798
|
||
|
81 (A1)--V 8.419741 9.945030
|
||
|
82 (B2)--V 8.602058 9.387523
|
||
|
83 (B1)--V 8.831004 10.369794
|
||
|
84 (A1)--V 8.895180 10.069862
|
||
|
85 (A2)--V 8.936401 9.863961
|
||
|
86 (B2)--V 9.213782 10.223283
|
||
|
87 (A1)--V 9.362341 10.425434
|
||
|
88 (B2)--V 9.424783 10.274657
|
||
|
89 (A1)--V 9.937101 14.140189
|
||
|
90 (B2)--V 10.037554 14.677953
|
||
|
91 (B1)--V 10.291936 11.443769
|
||
|
92 (A1)--V 10.445465 12.233982
|
||
|
93 (B1)--V 10.649196 18.067688
|
||
|
94 (A2)--V 10.725874 11.828125
|
||
|
95 (A1)--V 10.791576 12.215932
|
||
|
96 (B2)--V 11.277300 13.099320
|
||
|
97 (A2)--V 11.397690 12.796309
|
||
|
98 (A1)--V 11.594772 14.647589
|
||
|
99 (B1)--V 11.637741 13.489753
|
||
|
100 (B2)--V 11.690369 14.285100
|
||
|
101 (B1)--V 11.848179 13.829851
|
||
|
102 (A1)--V 12.172939 14.609308
|
||
|
103 (B1)--V 12.312084 15.306255
|
||
|
104 (A1)--V 12.407837 15.204669
|
||
|
105 (A2)--V 12.416028 14.729576
|
||
|
106 (B2)--V 12.443921 14.215221
|
||
|
107 (A1)--V 13.601746 17.667877
|
||
|
108 (B2)--V 13.770771 15.275748
|
||
|
109 (B1)--V 14.257018 17.404807
|
||
|
110 (A2)--V 14.605748 17.699462
|
||
|
111 (A1)--V 14.651408 18.417146
|
||
|
112 (B2)--V 14.822142 19.690572
|
||
|
113 (A1)--V 16.413969 20.504229
|
||
|
114 (B2)--V 16.814167 21.747092
|
||
|
115 (A1)--V 44.322717 104.298165
|
||
|
Total kinetic energy from orbitals= 7.598902287374D+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 Sun Mar 31 23:47:24 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H2O1\LOOS\31-Mar-2019\0\
|
||
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,
|
||
|
1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09Rev
|
||
|
D.01\State=1-A1\HF=-76.0643858\MP2=-76.37806\MP3=-76.3803774\PUHF=-76.
|
||
|
0643858\PMP2-0=-76.37806\MP4SDQ=-76.3821116\CCSD=-76.3817214\CCSD(T)=-
|
||
|
76.3910231\RMSD=2.441e-09\PG=C02V [C2(O1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
CURIOUSER AND CURIOUSER
|
||
|
|
||
|
-- ALICE, IN WONDERLAND
|
||
|
Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds.
|
||
|
File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sun Mar 31 23:47:24 2019.
|