7986 lines
537 KiB
Plaintext
7986 lines
537 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH2_3B1.inp
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Output=CH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-54319.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 54320.
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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 08:20:05 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 = 3
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C
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H 1 RCH
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H 1 RCH 2 HCH
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Variables:
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RCH 1.08097
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HCH 133.83742
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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= 12 1 1
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AtmWgt= 12.0000000 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= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Sun Mar 31 08:20:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.080973
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3 1 0 0.779715 0.000000 -0.748698
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.080973 0.000000
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3 H 1.080973 1.988882 0.000000
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Stoichiometry CH2(3)
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Framework group C2V[C2(C),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 6 0 0.000000 0.000000 0.105945
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2 1 0 0.000000 0.994441 -0.317836
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3 1 0 0.000000 -0.994441 -0.317836
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---------------------------------------------------------------------
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Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
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Leave Link 202 at Sun Mar 31 08:20:05 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 C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.200207624013
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.200207624013
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.200207624013
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.200207624013
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.200207624013
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.200207624013
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.200207624013
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.200207624013
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.200207624013
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.200207624013
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.200207624013
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0.1011000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 3 beta electrons
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nuclear repulsion energy 6.1405196942 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 08:20:05 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
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|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
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|
NBasis= 115 RedAO= T EigKep= 3.73D-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 08:20:05 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Sun Mar 31 08:20:05 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
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|
ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+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.
|
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|
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
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
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|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
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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.
|
||
|
Harris En= -38.8907976966442
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1)
|
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(B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
|
||
|
(A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1)
|
||
|
(B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2)
|
||
|
(A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1)
|
||
|
(A2) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1)
|
||
|
(A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2)
|
||
|
(A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1)
|
||
|
(B2) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (A1)
|
||
|
(B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 3-B1.
|
||
|
Leave Link 401 at Sun Mar 31 08:20:05 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(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= -38.9012426986993
|
||
|
DIIS: error= 3.54D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -38.9012426986993 IErMin= 1 ErrMin= 3.54D-02
|
||
|
ErrMax= 3.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-02 BMatP= 8.22D-02
|
||
|
IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.211 Goal= None Shift= 0.000
|
||
|
GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.22D-03 MaxDP=5.19D-02 OVMax= 8.28D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -38.9163756600517 Delta-E= -0.015132961352 Rises=F Damp=T
|
||
|
DIIS: error= 1.50D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -38.9163756600517 IErMin= 2 ErrMin= 1.50D-02
|
||
|
ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 8.22D-02
|
||
|
IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01
|
||
|
Coeff-Com: -0.709D+00 0.171D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.603D+00 0.160D+01
|
||
|
Gap= 0.217 Goal= None Shift= 0.000
|
||
|
RMSDP=1.35D-03 MaxDP=5.84D-02 DE=-1.51D-02 OVMax= 8.98D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -38.9315411975788 Delta-E= -0.015165537527 Rises=F Damp=F
|
||
|
DIIS: error= 8.11D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -38.9315411975788 IErMin= 3 ErrMin= 8.11D-03
|
||
|
ErrMax= 8.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.94D-02
|
||
|
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.11D-02
|
||
|
Coeff-Com: -0.323D+00 0.584D+00 0.740D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.297D+00 0.536D+00 0.761D+00
|
||
|
Gap= 0.205 Goal= None Shift= 0.000
|
||
|
RMSDP=1.24D-03 MaxDP=5.37D-02 DE=-1.52D-02 OVMax= 4.68D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -38.9342711268264 Delta-E= -0.002729929248 Rises=F Damp=F
|
||
|
DIIS: error= 2.54D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -38.9342711268264 IErMin= 4 ErrMin= 2.54D-03
|
||
|
ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-05 BMatP= 1.89D-03
|
||
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02
|
||
|
Coeff-Com: -0.396D-01 0.645D-01 0.347D-01 0.940D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.386D-01 0.629D-01 0.338D-01 0.942D+00
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=3.47D-04 MaxDP=1.97D-02 DE=-2.73D-03 OVMax= 1.09D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -38.9344476078023 Delta-E= -0.000176480976 Rises=F Damp=F
|
||
|
DIIS: error= 8.14D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -38.9344476078023 IErMin= 5 ErrMin= 8.14D-04
|
||
|
ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 8.08D-05
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03
|
||
|
Coeff-Com: 0.228D-01-0.422D-01-0.703D-01-0.679D-01 0.116D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.226D-01-0.418D-01-0.697D-01-0.673D-01 0.116D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=2.82D-04 MaxDP=1.44D-02 DE=-1.76D-04 OVMax= 7.77D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -38.9344828366695 Delta-E= -0.000035228867 Rises=F Damp=F
|
||
|
DIIS: error= 1.74D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -38.9344828366695 IErMin= 6 ErrMin= 1.74D-04
|
||
|
ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.03D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
|
||
|
Coeff-Com: -0.298D-02 0.420D-02 0.197D-01-0.128D+00 0.216D+00 0.891D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.298D-02 0.419D-02 0.197D-01-0.128D+00 0.216D+00 0.891D+00
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=1.36D-04 MaxDP=7.56D-03 DE=-3.52D-05 OVMax= 2.70D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -38.9344869748260 Delta-E= -0.000004138156 Rises=F Damp=F
|
||
|
DIIS: error= 8.81D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -38.9344869748260 IErMin= 7 ErrMin= 8.81D-05
|
||
|
ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.79D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.237D-02-0.436D-02-0.500D-02 0.186D-02-0.674D-01-0.108D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: 0.237D-02-0.436D-02-0.500D-02 0.186D-02-0.674D-01-0.108D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=2.55D-05 MaxDP=1.19D-03 DE=-4.14D-06 OVMax= 7.01D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -38.9344873142151 Delta-E= -0.000000339389 Rises=F Damp=F
|
||
|
DIIS: error= 2.16D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -38.9344873142151 IErMin= 8 ErrMin= 2.16D-05
|
||
|
ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.17D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.122D-02-0.219D-02-0.271D-02 0.101D-01-0.132D-02-0.499D-01
|
||
|
Coeff-Com: 0.132D+00 0.913D+00
|
||
|
Coeff: 0.122D-02-0.219D-02-0.271D-02 0.101D-01-0.132D-02-0.499D-01
|
||
|
Coeff: 0.132D+00 0.913D+00
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=4.91D-06 MaxDP=2.40D-04 DE=-3.39D-07 OVMax= 9.54D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -38.9344873277361 Delta-E= -0.000000013521 Rises=F Damp=F
|
||
|
DIIS: error= 8.83D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -38.9344873277361 IErMin= 9 ErrMin= 8.83D-06
|
||
|
ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.01D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.182D-03-0.354D-03 0.106D-03 0.188D-02 0.234D-02-0.120D-01
|
||
|
Coeff-Com: -0.571D-01-0.108D+00 0.117D+01
|
||
|
Coeff: 0.182D-03-0.354D-03 0.106D-03 0.188D-02 0.234D-02-0.120D-01
|
||
|
Coeff: -0.571D-01-0.108D+00 0.117D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=6.68D-07 MaxDP=3.30D-05 DE=-1.35D-08 OVMax= 4.15D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -38.9344873300426 Delta-E= -0.000000002307 Rises=F Damp=F
|
||
|
DIIS: error= 1.66D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -38.9344873300426 IErMin=10 ErrMin= 1.66D-06
|
||
|
ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 1.41D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.519D-04-0.936D-04-0.159D-03 0.736D-04 0.194D-04 0.292D-03
|
||
|
Coeff-Com: 0.126D-01-0.272D-02-0.210D+00 0.120D+01
|
||
|
Coeff: 0.519D-04-0.936D-04-0.159D-03 0.736D-04 0.194D-04 0.292D-03
|
||
|
Coeff: 0.126D-01-0.272D-02-0.210D+00 0.120D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=2.81D-07 MaxDP=1.38D-05 DE=-2.31D-09 OVMax= 6.76D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -38.9344873301096 Delta-E= -0.000000000067 Rises=F Damp=F
|
||
|
DIIS: error= 3.86D-07 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -38.9344873301096 IErMin=11 ErrMin= 3.86D-07
|
||
|
ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 4.08D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.893D-05-0.161D-04-0.239D-04 0.741D-04-0.305D-04-0.167D-03
|
||
|
Coeff-Com: 0.235D-02 0.711D-02-0.425D-01-0.592D-01 0.109D+01
|
||
|
Coeff: 0.893D-05-0.161D-04-0.239D-04 0.741D-04-0.305D-04-0.167D-03
|
||
|
Coeff: 0.235D-02 0.711D-02-0.425D-01-0.592D-01 0.109D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=2.24D-08 MaxDP=1.17D-06 DE=-6.69D-11 OVMax= 1.75D-06
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -38.9344873301141 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 6.49D-08 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -38.9344873301141 IErMin=12 ErrMin= 6.49D-08
|
||
|
ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-14 BMatP= 2.46D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.185D-05-0.344D-05 0.198D-06 0.285D-04-0.578D-05-0.150D-03
|
||
|
Coeff-Com: -0.494D-03 0.894D-03 0.841D-02-0.448D-01-0.510D-01 0.109D+01
|
||
|
Coeff: 0.185D-05-0.344D-05 0.198D-06 0.285D-04-0.578D-05-0.150D-03
|
||
|
Coeff: -0.494D-03 0.894D-03 0.841D-02-0.448D-01-0.510D-01 0.109D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=1.08D-08 MaxDP=4.87D-07 DE=-4.53D-12 OVMax= 2.88D-07
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -38.9344873301143 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.26D-08 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -38.9344873301143 IErMin=13 ErrMin= 1.26D-08
|
||
|
ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-15 BMatP= 7.66D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.195D-06-0.357D-06-0.612D-06-0.130D-05 0.109D-05 0.902D-05
|
||
|
Coeff-Com: 0.607D-04-0.152D-03-0.597D-03 0.856D-02-0.421D-01-0.105D+00
|
||
|
Coeff-Com: 0.114D+01
|
||
|
Coeff: 0.195D-06-0.357D-06-0.612D-06-0.130D-05 0.109D-05 0.902D-05
|
||
|
Coeff: 0.607D-04-0.152D-03-0.597D-03 0.856D-02-0.421D-01-0.105D+00
|
||
|
Coeff: 0.114D+01
|
||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||
|
RMSDP=7.93D-10 MaxDP=4.52D-08 DE=-1.85D-13 OVMax= 6.68D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -38.9344873301 A.U. after 13 cycles
|
||
|
NFock= 13 Conv=0.79D-09 -V/T= 2.0010
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.889593534641D+01 PE=-1.027785490408D+02 EE= 1.880760667008D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Sun Mar 31 08:20:09 2019, MaxMem= 33554432 cpu: 3.1
|
||
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
Range of M.O.s used for correlation: 1 115
|
||
|
NBasis= 115 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
||
|
NROrb= 115 NOA= 5 NOB= 3 NVA= 110 NVB= 112
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.16413340D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.16353409D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3046244598D-02
|
||
|
Leave Link 801 at Sun Mar 31 08:20:10 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= 32954359
|
||
|
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= 3 LenV= 32954359
|
||
|
LASXX= 569117 LTotXX= 569117 LenRXX= 1106118
|
||
|
LTotAB= 537001 MaxLAS= 2282175 LenRXY= 0
|
||
|
NonZer= 1675235 LenScr= 2949120 LnRSAI= 2282175
|
||
|
LnScr1= 3932160 LExtra= 0 Total= 10269573
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(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 = 0.8562419566D-02 E2= -0.2764005598D-01
|
||
|
alpha-beta T2 = 0.3022869464D-01 E2= -0.1242699005D+00
|
||
|
beta-beta T2 = 0.8174842395D-03 E2= -0.3344820690D-02
|
||
|
ANorm= 0.1020625795D+01
|
||
|
E2 = -0.1583010218D+00 EUMP2 = -0.39092788351882D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.38934487330D+02 E(PMP2)= -0.39092788352D+02
|
||
|
Leave Link 804 at Sun Mar 31 08:20:18 2019, MaxMem= 33554432 cpu: 7.3
|
||
|
(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= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
MP4(R+Q)= 0.19120570D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.0321078D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1555653824
|
||
|
E3= -0.16349899D-01 EROMP3= -0.39109138251D+02
|
||
|
E4(SDQ)= -0.17535317D-02 ROMP4(SDQ)= -0.39110891783D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.15551459 E(Corr)= -39.090001924
|
||
|
NORM(A)= 0.10195770D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.2736579D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1582125736
|
||
|
DE(Corr)= -0.17152748 E(CORR)= -39.106014814 Delta=-1.60D-02
|
||
|
NORM(A)= 0.10205299D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1210268D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1687339308
|
||
|
DE(Corr)= -0.17214367 E(CORR)= -39.106631001 Delta=-6.16D-04
|
||
|
NORM(A)= 0.10250469D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 5.0595719D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1792534471
|
||
|
DE(Corr)= -0.17468382 E(CORR)= -39.109171146 Delta=-2.54D-03
|
||
|
NORM(A)= 0.10310527D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.5365793D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1779499347
|
||
|
DE(Corr)= -0.17743237 E(CORR)= -39.111919695 Delta=-2.75D-03
|
||
|
NORM(A)= 0.10304132D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 6.6046569D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768751248
|
||
|
DE(Corr)= -0.17713481 E(CORR)= -39.111622138 Delta= 2.98D-04
|
||
|
NORM(A)= 0.10298084D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 3.6858081D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768782581
|
||
|
DE(Corr)= -0.17687479 E(CORR)= -39.111362124 Delta= 2.60D-04
|
||
|
NORM(A)= 0.10298120D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.2478748D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768749726
|
||
|
DE(Corr)= -0.17687563 E(CORR)= -39.111362963 Delta=-8.39D-07
|
||
|
NORM(A)= 0.10298094D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 4.9793358D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768751826
|
||
|
DE(Corr)= -0.17687490 E(CORR)= -39.111362234 Delta= 7.30D-07
|
||
|
NORM(A)= 0.10298099D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.6576261D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768750543
|
||
|
DE(Corr)= -0.17687511 E(CORR)= -39.111362445 Delta=-2.11D-07
|
||
|
NORM(A)= 0.10298096D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 5.5059937D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768750869
|
||
|
DE(Corr)= -0.17687507 E(CORR)= -39.111362398 Delta= 4.72D-08
|
||
|
NORM(A)= 0.10298097D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 5.51D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.13D-02
|
||
|
Time for triples= 111.39 seconds.
|
||
|
T4(CCSD)= -0.42251093D-02
|
||
|
T5(CCSD)= 0.56704920D-04
|
||
|
CCSD(T)= -0.39115530802D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sun Mar 31 08:29:39 2019, MaxMem= 33554432 cpu: 125.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1)
|
||
|
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1)
|
||
|
(B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1)
|
||
|
(A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1)
|
||
|
(B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2)
|
||
|
(A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2)
|
||
|
(B2) (A1) (B1) (B1) (A2) (B2) (B2) (A1) (B1) (A1)
|
||
|
(A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2)
|
||
|
(A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1)
|
||
|
(B2) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (A1) (A1)
|
||
|
(B2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1)
|
||
|
The electronic state is 3-B1.
|
||
|
Alpha occ. eigenvalues -- -11.26649 -0.94100 -0.62504 -0.44810 -0.40221
|
||
|
Alpha virt. eigenvalues -- 0.12998 0.17891 0.30182 0.31745 0.32606
|
||
|
Alpha virt. eigenvalues -- 0.34609 0.47123 0.54669 0.55293 0.58839
|
||
|
Alpha virt. eigenvalues -- 0.59198 0.75899 0.79320 0.86101 0.88390
|
||
|
Alpha virt. eigenvalues -- 0.96378 1.06053 1.13192 1.15091 1.41263
|
||
|
Alpha virt. eigenvalues -- 1.48012 1.49588 1.53539 1.77911 1.85981
|
||
|
Alpha virt. eigenvalues -- 1.87176 1.88666 1.99473 2.01205 2.01223
|
||
|
Alpha virt. eigenvalues -- 2.04531 2.04776 2.09751 2.16569 2.30239
|
||
|
Alpha virt. eigenvalues -- 2.44710 2.46266 2.53878 2.62126 2.65850
|
||
|
Alpha virt. eigenvalues -- 2.69168 2.72796 2.78542 2.87460 2.90768
|
||
|
Alpha virt. eigenvalues -- 3.33608 3.35421 3.43386 3.65425 3.68084
|
||
|
Alpha virt. eigenvalues -- 3.72447 3.95688 4.09504 5.05101 5.05810
|
||
|
Alpha virt. eigenvalues -- 5.28779 5.29816 5.36023 5.42337 5.63402
|
||
|
Alpha virt. eigenvalues -- 5.64222 5.68372 5.95065 6.00542 6.00921
|
||
|
Alpha virt. eigenvalues -- 6.03178 6.06620 6.07134 6.18797 6.19452
|
||
|
Alpha virt. eigenvalues -- 6.33173 6.34216 6.35239 6.44243 6.47462
|
||
|
Alpha virt. eigenvalues -- 6.65149 6.71893 6.74916 6.92814 6.94748
|
||
|
Alpha virt. eigenvalues -- 7.11850 7.42756 7.64422 7.77073 7.78308
|
||
|
Alpha virt. eigenvalues -- 7.83135 7.87929 7.93810 7.95304 8.01175
|
||
|
Alpha virt. eigenvalues -- 8.11460 8.43254 8.47074 8.50448 8.52254
|
||
|
Alpha virt. eigenvalues -- 8.69003 8.95746 8.98836 9.01217 9.10610
|
||
|
Alpha virt. eigenvalues -- 9.12696 10.25662 10.31116 10.31705 10.33446
|
||
|
Alpha virt. eigenvalues -- 10.59509 10.70961 11.38936 13.00237 24.56106
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -11.26649 -0.94100 -0.62504 -0.44810 -0.40221
|
||
|
1 1 C 1S 0.62663 -0.10968 0.00000 -0.05167 0.00000
|
||
|
2 2S -0.40758 0.17906 0.00000 0.08909 0.00000
|
||
|
3 3S 0.01869 0.20903 0.00000 0.10552 0.00000
|
||
|
4 4S -0.00788 0.39785 0.00000 0.31725 0.00000
|
||
|
5 5S -0.00123 0.12678 0.00000 0.23025 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.15703
|
||
|
7 6PY 0.00000 0.00000 0.11538 0.00000 0.00000
|
||
|
8 6PZ -0.00009 -0.03323 0.00000 0.14173 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.31554
|
||
|
10 7PY 0.00000 0.00000 0.22384 0.00000 0.00000
|
||
|
11 7PZ -0.00051 -0.06631 0.00000 0.28632 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.43923
|
||
|
13 8PY 0.00000 0.00000 0.24727 0.00000 0.00000
|
||
|
14 8PZ 0.00120 -0.07115 0.00000 0.37917 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.28166
|
||
|
16 9PY 0.00000 0.00000 0.07418 0.00000 0.00000
|
||
|
17 9PZ 0.00004 -0.02744 0.00000 0.20514 0.00000
|
||
|
18 10D 0 0.00004 -0.00195 0.00000 0.00289 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00129
|
||
|
20 10D-1 0.00000 0.00000 -0.00607 0.00000 0.00000
|
||
|
21 10D+2 0.00001 -0.00514 0.00000 0.00447 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00044 -0.00525 0.00000 0.00958 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00654
|
||
|
25 11D-1 0.00000 0.00000 -0.01621 0.00000 0.00000
|
||
|
26 11D+2 -0.00049 -0.01518 0.00000 0.00956 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00051 -0.00381 0.00000 0.00746 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00559
|
||
|
30 12D-1 0.00000 0.00000 -0.01523 0.00000 0.00000
|
||
|
31 12D+2 0.00118 -0.00851 0.00000 0.01162 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00011 0.00120 0.00000 0.00040 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
||
|
35 13F-1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
||
|
36 13F+2 0.00014 0.00184 0.00000 0.00048 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 0.00078
|
||
|
39 13F-3 0.00000 0.00000 -0.00178 0.00000 0.00000
|
||
|
40 14F 0 -0.00009 0.00184 0.00000 0.00270 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00068
|
||
|
42 14F-1 0.00000 0.00000 -0.00125 0.00000 0.00000
|
||
|
43 14F+2 -0.00014 0.00293 0.00000 0.00361 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 0.00234
|
||
|
46 14F-3 0.00000 0.00000 -0.00314 0.00000 0.00000
|
||
|
47 15G 0 0.00007 -0.00013 0.00000 0.00044 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
49 15G-1 0.00000 0.00000 0.00048 0.00000 0.00000
|
||
|
50 15G+2 0.00011 -0.00014 0.00000 0.00066 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 0.00050
|
||
|
53 15G-3 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
54 15G+4 0.00013 0.00024 0.00000 0.00035 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00012 0.04317 0.05566 -0.01807 0.00000
|
||
|
57 2S -0.00003 0.11220 0.14778 -0.05200 0.00000
|
||
|
58 3S 0.00327 0.13174 0.20241 -0.11499 0.00000
|
||
|
59 4S 0.00017 0.01944 0.05481 -0.04783 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00306
|
||
|
61 5PY -0.00001 -0.00403 -0.00298 0.00080 0.00000
|
||
|
62 5PZ 0.00006 0.00120 0.00198 0.00208 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.01162
|
||
|
64 6PY 0.00001 -0.01241 -0.01407 0.00858 0.00000
|
||
|
65 6PZ -0.00031 0.00391 0.00758 0.00606 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.01941
|
||
|
67 7PY -0.00105 -0.01149 -0.01013 0.01314 0.00000
|
||
|
68 7PZ 0.00058 0.00138 0.00656 0.00758 0.00000
|
||
|
69 8D 0 -0.00003 -0.00044 -0.00021 0.00063 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
71 8D-1 0.00000 -0.00068 -0.00107 -0.00041 0.00000
|
||
|
72 8D+2 -0.00003 -0.00102 -0.00093 0.00056 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00105
|
||
|
74 9D 0 -0.00013 -0.00090 -0.00079 0.00220 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00153
|
||
|
76 9D-1 0.00012 -0.00089 -0.00239 -0.00071 0.00000
|
||
|
77 9D+2 -0.00008 -0.00179 -0.00268 0.00250 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00392
|
||
|
79 10F 0 -0.00004 -0.00006 -0.00028 0.00009 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
81 10F-1 0.00007 0.00009 0.00006 -0.00031 0.00000
|
||
|
82 10F+2 -0.00002 -0.00010 -0.00046 0.00009 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00037
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
85 10F-3 0.00005 0.00015 0.00046 -0.00031 0.00000
|
||
|
86 3 H 1S 0.00012 0.04317 -0.05566 -0.01807 0.00000
|
||
|
87 2S -0.00003 0.11220 -0.14778 -0.05200 0.00000
|
||
|
88 3S 0.00327 0.13174 -0.20241 -0.11499 0.00000
|
||
|
89 4S 0.00017 0.01944 -0.05481 -0.04783 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00306
|
||
|
91 5PY 0.00001 0.00403 -0.00298 -0.00080 0.00000
|
||
|
92 5PZ 0.00006 0.00120 -0.00198 0.00208 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.01162
|
||
|
94 6PY -0.00001 0.01241 -0.01407 -0.00858 0.00000
|
||
|
95 6PZ -0.00031 0.00391 -0.00758 0.00606 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.01941
|
||
|
97 7PY 0.00105 0.01149 -0.01013 -0.01314 0.00000
|
||
|
98 7PZ 0.00058 0.00138 -0.00656 0.00758 0.00000
|
||
|
99 8D 0 -0.00003 -0.00044 0.00021 0.00063 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
101 8D-1 0.00000 0.00068 -0.00107 0.00041 0.00000
|
||
|
102 8D+2 -0.00003 -0.00102 0.00093 0.00056 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00105
|
||
|
104 9D 0 -0.00013 -0.00090 0.00079 0.00220 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00153
|
||
|
106 9D-1 -0.00012 0.00089 -0.00239 0.00071 0.00000
|
||
|
107 9D+2 -0.00008 -0.00179 0.00268 0.00250 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00392
|
||
|
109 10F 0 -0.00004 -0.00006 0.00028 0.00009 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
111 10F-1 -0.00007 -0.00009 0.00006 0.00031 0.00000
|
||
|
112 10F+2 -0.00002 -0.00010 0.00046 0.00009 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00037
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
115 10F-3 -0.00005 -0.00015 0.00046 0.00031 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.12998 0.17891 0.30182 0.31745 0.32606
|
||
|
1 1 C 1S -0.04227 0.00000 -0.00798 0.00000 0.00000
|
||
|
2 2S 0.07161 0.00000 0.02583 0.00000 0.00000
|
||
|
3 3S 0.04676 0.00000 -0.20198 0.00000 0.00000
|
||
|
4 4S 0.78394 0.00000 2.08217 0.00000 0.00000
|
||
|
5 5S 3.69842 0.00000 3.71203 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.11640
|
||
|
7 6PY 0.00000 -0.05852 0.00000 -0.03882 0.00000
|
||
|
8 6PZ -0.02241 0.00000 0.06319 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07117
|
||
|
10 7PY 0.00000 -0.08921 0.00000 0.04744 0.00000
|
||
|
11 7PZ -0.04708 0.00000 -0.02381 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.94285
|
||
|
13 8PY 0.00000 -0.52203 0.00000 2.81768 0.00000
|
||
|
14 8PZ -0.36789 0.00000 -0.24496 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.43717
|
||
|
16 9PY 0.00000 -2.23219 0.00000 4.62937 0.00000
|
||
|
17 9PZ -0.79356 0.00000 -1.71547 0.00000 0.00000
|
||
|
18 10D 0 -0.00059 0.00000 0.01091 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00577
|
||
|
20 10D-1 0.00000 0.00248 0.00000 0.01779 0.00000
|
||
|
21 10D+2 -0.00065 0.00000 0.01556 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00204 0.00000 -0.10674 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.03639
|
||
|
25 11D-1 0.00000 -0.02417 0.00000 -0.21371 0.00000
|
||
|
26 11D+2 -0.00667 0.00000 -0.19653 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.10975 0.00000 -0.26443 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04641
|
||
|
30 12D-1 0.00000 0.25147 0.00000 -1.23206 0.00000
|
||
|
31 12D+2 -0.32320 0.00000 -0.69249 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00115 0.00000 0.00554 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
35 13F-1 0.00000 0.00020 0.00000 -0.00507 0.00000
|
||
|
36 13F+2 -0.00175 0.00000 0.00591 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 0.01059
|
||
|
39 13F-3 0.00000 -0.00406 0.00000 -0.00399 0.00000
|
||
|
40 14F 0 0.01065 0.00000 0.05859 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00328
|
||
|
42 14F-1 0.00000 -0.00750 0.00000 0.03934 0.00000
|
||
|
43 14F+2 0.02028 0.00000 0.07894 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 0.03148
|
||
|
46 14F-3 0.00000 0.00395 0.00000 -0.15295 0.00000
|
||
|
47 15G 0 -0.00082 0.00000 0.01125 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00487
|
||
|
49 15G-1 0.00000 0.00064 0.00000 0.01039 0.00000
|
||
|
50 15G+2 -0.00151 0.00000 0.01607 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 -0.01688
|
||
|
53 15G-3 0.00000 0.00071 0.00000 0.01817 0.00000
|
||
|
54 15G+4 -0.00069 0.00000 0.01385 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00053 -0.00887 -0.02854 -0.01648 0.00000
|
||
|
57 2S -0.01585 0.00886 -0.02427 -0.04097 0.00000
|
||
|
58 3S -0.71237 0.27357 -2.75551 -4.03814 0.00000
|
||
|
59 4S -2.10511 3.12175 -0.67235 -2.55437 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.01418
|
||
|
61 5PY 0.00309 -0.00539 -0.01707 -0.01906 0.00000
|
||
|
62 5PZ -0.00084 0.00402 0.01001 0.01070 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.06721
|
||
|
64 6PY -0.03556 0.05040 0.13776 0.18385 0.00000
|
||
|
65 6PZ 0.00897 -0.03456 -0.08865 -0.07466 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.10216
|
||
|
67 7PY 0.40772 -0.29552 0.64669 1.21196 0.00000
|
||
|
68 7PZ -0.16538 0.11203 -0.36668 -0.26079 0.00000
|
||
|
69 8D 0 -0.00064 0.00232 0.00043 -0.00312 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
|
||
|
71 8D-1 -0.00251 0.00246 0.00185 0.00008 0.00000
|
||
|
72 8D+2 -0.00418 0.00315 -0.00090 0.00107 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00099
|
||
|
74 9D 0 0.00960 -0.00917 0.00468 0.06455 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.01869
|
||
|
76 9D-1 0.01577 -0.00639 0.09974 0.06939 0.00000
|
||
|
77 9D+2 0.03060 -0.00922 0.08048 0.11352 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.03498
|
||
|
79 10F 0 0.00046 0.00070 0.00755 0.00296 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00170
|
||
|
81 10F-1 -0.00150 -0.00103 0.00814 -0.00615 0.00000
|
||
|
82 10F+2 0.00029 0.00070 0.01323 0.00667 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00358
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00668
|
||
|
85 10F-3 -0.00138 -0.00120 -0.00515 -0.01205 0.00000
|
||
|
86 3 H 1S 0.00053 0.00887 -0.02854 0.01648 0.00000
|
||
|
87 2S -0.01585 -0.00886 -0.02427 0.04097 0.00000
|
||
|
88 3S -0.71237 -0.27357 -2.75551 4.03814 0.00000
|
||
|
89 4S -2.10511 -3.12175 -0.67235 2.55437 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 -0.01418
|
||
|
91 5PY -0.00309 -0.00539 0.01707 -0.01906 0.00000
|
||
|
92 5PZ -0.00084 -0.00402 0.01001 -0.01070 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.06721
|
||
|
94 6PY 0.03556 0.05040 -0.13776 0.18385 0.00000
|
||
|
95 6PZ 0.00897 0.03456 -0.08865 0.07466 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.10216
|
||
|
97 7PY -0.40772 -0.29552 -0.64669 1.21196 0.00000
|
||
|
98 7PZ -0.16538 -0.11203 -0.36668 0.26079 0.00000
|
||
|
99 8D 0 -0.00064 -0.00232 0.00043 0.00312 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
|
||
|
101 8D-1 0.00251 0.00246 -0.00185 0.00008 0.00000
|
||
|
102 8D+2 -0.00418 -0.00315 -0.00090 -0.00107 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00099
|
||
|
104 9D 0 0.00960 0.00917 0.00468 -0.06455 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.01869
|
||
|
106 9D-1 -0.01577 -0.00639 -0.09974 0.06939 0.00000
|
||
|
107 9D+2 0.03060 0.00922 0.08048 -0.11352 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.03498
|
||
|
109 10F 0 0.00046 -0.00070 0.00755 -0.00296 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00170
|
||
|
111 10F-1 0.00150 -0.00103 -0.00814 -0.00615 0.00000
|
||
|
112 10F+2 0.00029 -0.00070 0.01323 -0.00667 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00358
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00668
|
||
|
115 10F-3 0.00138 -0.00120 0.00515 -0.01205 0.00000
|
||
|
11 12 13 14 15
|
||
|
(A1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.34609 0.47123 0.54669 0.55293 0.58839
|
||
|
1 1 C 1S 0.02462 0.07021 0.00000 0.00000 0.00063
|
||
|
2 2S -0.03219 -0.12283 0.00000 0.00000 -0.00488
|
||
|
3 3S -0.30910 -0.52709 0.00000 0.00000 -0.00987
|
||
|
4 4S 1.79024 3.07663 0.00000 0.00000 0.07319
|
||
|
5 5S 5.28164 8.69543 0.00000 0.00000 -0.29360
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.11271 0.00000
|
||
|
8 6PZ -0.08345 0.05843 0.00000 0.00000 0.01397
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.27821 0.00000
|
||
|
11 7PZ -0.07548 0.07734 0.00000 0.00000 0.02521
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 2.19117 0.00000
|
||
|
14 8PZ -1.70635 -1.45587 0.00000 0.00000 0.17088
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 3.57455 0.00000
|
||
|
17 9PZ 0.15294 -1.52613 0.00000 0.00000 0.17914
|
||
|
18 10D 0 0.00199 -0.00295 0.00000 0.00000 0.04660
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.01162 0.00000
|
||
|
21 10D+2 0.02272 0.00048 0.00000 0.00000 -0.02048
|
||
|
22 10D-2 0.00000 0.00000 0.04040 0.00000 0.00000
|
||
|
23 11D 0 -0.03234 -0.08107 0.00000 0.00000 -0.11006
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.08132 0.00000
|
||
|
26 11D+2 -0.20505 -0.26200 0.00000 0.00000 0.06131
|
||
|
27 11D-2 0.00000 0.00000 -0.08478 0.00000 0.00000
|
||
|
28 12D 0 -0.48930 -0.68804 0.00000 0.00000 0.84610
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -1.35525 0.00000
|
||
|
31 12D+2 -0.98413 -1.74324 0.00000 0.00000 -0.37832
|
||
|
32 12D-2 0.00000 0.00000 0.56898 0.00000 0.00000
|
||
|
33 13F 0 0.00374 0.00357 0.00000 0.00000 0.00144
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00074 0.00000
|
||
|
36 13F+2 0.01025 0.00551 0.00000 0.00000 -0.00059
|
||
|
37 13F-2 0.00000 0.00000 -0.00173 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 0.00665 0.00000
|
||
|
40 14F 0 0.12506 0.11424 0.00000 0.00000 -0.02117
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.03301 0.00000
|
||
|
43 14F+2 0.17641 0.17242 0.00000 0.00000 -0.01319
|
||
|
44 14F-2 0.00000 0.00000 0.01089 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 -0.12642 0.00000
|
||
|
47 15G 0 -0.01915 -0.00472 0.00000 0.00000 -0.00216
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00999 0.00000
|
||
|
50 15G+2 -0.02209 -0.00484 0.00000 0.00000 -0.00453
|
||
|
51 15G-2 0.00000 0.00000 -0.00157 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 0.00977 0.00000
|
||
|
54 15G+4 0.00667 0.01023 0.00000 0.00000 0.00011
|
||
|
55 15G-4 0.00000 0.00000 -0.00785 0.00000 0.00000
|
||
|
56 2 H 1S -0.01262 0.04155 0.00000 0.03658 0.00384
|
||
|
57 2S -0.11956 0.03373 0.00000 -0.03331 0.01321
|
||
|
58 3S -3.09353 -3.88360 0.00000 -2.29415 0.14082
|
||
|
59 4S -1.00055 -2.78444 0.00000 -3.20744 0.03436
|
||
|
60 5PX 0.00000 0.00000 0.03242 0.00000 0.00000
|
||
|
61 5PY -0.02436 0.00312 0.00000 0.01217 -0.00395
|
||
|
62 5PZ -0.01198 0.00010 0.00000 -0.01507 -0.01862
|
||
|
63 6PX 0.00000 0.00000 -0.10011 0.00000 0.00000
|
||
|
64 6PY 0.20259 0.10206 0.00000 0.01044 0.00297
|
||
|
65 6PZ 0.02276 -0.02277 0.00000 0.00450 0.06459
|
||
|
66 7PX 0.00000 0.00000 0.44558 0.00000 0.00000
|
||
|
67 7PY 0.70768 1.82670 0.00000 1.34410 -0.06303
|
||
|
68 7PZ -0.63358 -0.82948 0.00000 -0.67336 -0.25792
|
||
|
69 8D 0 0.00245 0.00015 0.00000 -0.00431 0.00096
|
||
|
70 8D+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
||
|
71 8D-1 -0.00121 -0.00513 0.00000 -0.00410 0.00178
|
||
|
72 8D+2 0.00254 -0.00757 0.00000 -0.00475 -0.00334
|
||
|
73 8D-2 0.00000 0.00000 -0.00328 0.00000 0.00000
|
||
|
74 9D 0 0.05057 0.05394 0.00000 0.01878 -0.01128
|
||
|
75 9D+1 0.00000 0.00000 -0.00319 0.00000 0.00000
|
||
|
76 9D-1 0.04937 0.10399 0.00000 0.06701 -0.00421
|
||
|
77 9D+2 0.08323 0.14987 0.00000 0.05499 0.00605
|
||
|
78 9D-2 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
79 10F 0 0.00338 0.00548 0.00000 0.00002 0.00064
|
||
|
80 10F+1 0.00000 0.00000 -0.00174 0.00000 0.00000
|
||
|
81 10F-1 -0.00745 -0.00355 0.00000 0.00369 0.00565
|
||
|
82 10F+2 0.00173 0.00678 0.00000 0.00170 0.00259
|
||
|
83 10F-2 0.00000 0.00000 -0.00542 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.00926 0.00000 0.00000
|
||
|
85 10F-3 -0.00425 -0.00775 0.00000 0.00074 0.00192
|
||
|
86 3 H 1S -0.01262 0.04155 0.00000 -0.03658 0.00384
|
||
|
87 2S -0.11956 0.03373 0.00000 0.03331 0.01321
|
||
|
88 3S -3.09353 -3.88360 0.00000 2.29415 0.14082
|
||
|
89 4S -1.00055 -2.78444 0.00000 3.20744 0.03436
|
||
|
90 5PX 0.00000 0.00000 -0.03242 0.00000 0.00000
|
||
|
91 5PY 0.02436 -0.00312 0.00000 0.01217 0.00395
|
||
|
92 5PZ -0.01198 0.00010 0.00000 0.01507 -0.01862
|
||
|
93 6PX 0.00000 0.00000 0.10011 0.00000 0.00000
|
||
|
94 6PY -0.20259 -0.10206 0.00000 0.01044 -0.00297
|
||
|
95 6PZ 0.02276 -0.02277 0.00000 -0.00450 0.06459
|
||
|
96 7PX 0.00000 0.00000 -0.44558 0.00000 0.00000
|
||
|
97 7PY -0.70768 -1.82670 0.00000 1.34410 0.06303
|
||
|
98 7PZ -0.63358 -0.82948 0.00000 0.67336 -0.25792
|
||
|
99 8D 0 0.00245 0.00015 0.00000 0.00431 0.00096
|
||
|
100 8D+1 0.00000 0.00000 -0.00204 0.00000 0.00000
|
||
|
101 8D-1 0.00121 0.00513 0.00000 -0.00410 -0.00178
|
||
|
102 8D+2 0.00254 -0.00757 0.00000 0.00475 -0.00334
|
||
|
103 8D-2 0.00000 0.00000 -0.00328 0.00000 0.00000
|
||
|
104 9D 0 0.05057 0.05394 0.00000 -0.01878 -0.01128
|
||
|
105 9D+1 0.00000 0.00000 0.00319 0.00000 0.00000
|
||
|
106 9D-1 -0.04937 -0.10399 0.00000 0.06701 0.00421
|
||
|
107 9D+2 0.08323 0.14987 0.00000 -0.05499 0.00605
|
||
|
108 9D-2 0.00000 0.00000 -0.00281 0.00000 0.00000
|
||
|
109 10F 0 0.00338 0.00548 0.00000 -0.00002 0.00064
|
||
|
110 10F+1 0.00000 0.00000 0.00174 0.00000 0.00000
|
||
|
111 10F-1 0.00745 0.00355 0.00000 0.00369 -0.00565
|
||
|
112 10F+2 0.00173 0.00678 0.00000 -0.00170 0.00259
|
||
|
113 10F-2 0.00000 0.00000 -0.00542 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00926 0.00000 0.00000
|
||
|
115 10F-3 0.00425 0.00775 0.00000 0.00074 -0.00192
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.59198 0.75899 0.79320 0.86101 0.88390
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02425 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00334 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.72147 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 2.99536 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 4.10461 0.00000 0.00000
|
||
|
6 6PX 0.00936 0.00000 0.00000 -0.04310 0.00000
|
||
|
7 6PY 0.00000 0.05127 0.00000 0.00000 -0.05574
|
||
|
8 6PZ 0.00000 0.00000 -0.03400 0.00000 0.00000
|
||
|
9 7PX 0.01632 0.00000 0.00000 -0.03865 0.00000
|
||
|
10 7PY 0.00000 -0.04094 0.00000 0.00000 -0.02742
|
||
|
11 7PZ 0.00000 0.00000 -0.00298 0.00000 0.00000
|
||
|
12 8PX 0.12625 0.00000 0.00000 -1.44130 0.00000
|
||
|
13 8PY 0.00000 2.93273 0.00000 0.00000 -5.28908
|
||
|
14 8PZ 0.00000 0.00000 -1.89600 0.00000 0.00000
|
||
|
15 9PX 0.11042 0.00000 0.00000 -0.69765 0.00000
|
||
|
16 9PY 0.00000 2.08711 0.00000 0.00000 -2.85549
|
||
|
17 9PZ 0.00000 0.00000 -1.10614 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00885 0.00000 0.00000
|
||
|
19 10D+1 0.05210 0.00000 0.00000 0.00432 0.00000
|
||
|
20 10D-1 0.00000 -0.00884 0.00000 0.00000 -0.02006
|
||
|
21 10D+2 0.00000 0.00000 0.00427 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.08159 0.00000 0.00000
|
||
|
24 11D+1 -0.12934 0.00000 0.00000 0.05534 0.00000
|
||
|
25 11D-1 0.00000 -0.02153 0.00000 0.00000 0.48589
|
||
|
26 11D+2 0.00000 0.00000 -0.23815 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.33050 0.00000 0.00000
|
||
|
29 12D+1 0.96772 0.00000 0.00000 0.94815 0.00000
|
||
|
30 12D-1 0.00000 -0.67893 0.00000 0.00000 3.88450
|
||
|
31 12D+2 0.00000 0.00000 -2.19024 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
34 13F+1 0.00190 0.00000 0.00000 -0.00105 0.00000
|
||
|
35 13F-1 0.00000 0.00812 0.00000 0.00000 0.01394
|
||
|
36 13F+2 0.00000 0.00000 0.00102 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00063 0.00000 0.00000 -0.00735 0.00000
|
||
|
39 13F-3 0.00000 0.00515 0.00000 0.00000 0.01270
|
||
|
40 14F 0 0.00000 0.00000 0.26963 0.00000 0.00000
|
||
|
41 14F+1 -0.01388 0.00000 0.00000 0.03736 0.00000
|
||
|
42 14F-1 0.00000 -0.38066 0.00000 0.00000 -0.38928
|
||
|
43 14F+2 0.00000 0.00000 0.41736 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.01212 0.00000 0.00000 0.40711 0.00000
|
||
|
46 14F-3 0.00000 -0.37355 0.00000 0.00000 0.16039
|
||
|
47 15G 0 0.00000 0.00000 -0.02625 0.00000 0.00000
|
||
|
48 15G+1 -0.00023 0.00000 0.00000 -0.01745 0.00000
|
||
|
49 15G-1 0.00000 0.04628 0.00000 0.00000 -0.01926
|
||
|
50 15G+2 0.00000 0.00000 -0.02511 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 -0.00495 0.00000 0.00000 -0.05722 0.00000
|
||
|
53 15G-3 0.00000 0.02843 0.00000 0.00000 -0.06616
|
||
|
54 15G+4 0.00000 0.00000 0.04158 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00104 0.01903 0.00000 -0.02333
|
||
|
57 2S 0.00000 -0.23217 -0.32118 0.00000 0.07805
|
||
|
58 3S 0.00000 -2.91146 -3.93925 0.00000 6.60129
|
||
|
59 4S 0.00000 -0.65326 -0.41538 0.00000 1.01810
|
||
|
60 5PX -0.01633 0.00000 0.00000 0.02781 0.00000
|
||
|
61 5PY 0.00000 -0.02914 -0.02836 0.00000 0.03549
|
||
|
62 5PZ 0.00000 -0.00437 0.03112 0.00000 -0.01794
|
||
|
63 6PX 0.05008 0.00000 0.00000 -0.06363 0.00000
|
||
|
64 6PY 0.00000 0.23229 0.33607 0.00000 -0.33369
|
||
|
65 6PZ 0.00000 -0.11078 -0.17439 0.00000 0.12953
|
||
|
66 7PX -0.22489 0.00000 0.00000 1.70314 0.00000
|
||
|
67 7PY 0.00000 -0.14569 0.56964 0.00000 -2.11544
|
||
|
68 7PZ 0.00000 -1.13285 0.36816 0.00000 -0.75066
|
||
|
69 8D 0 0.00000 0.01186 0.00274 0.00000 0.00901
|
||
|
70 8D+1 0.00231 0.00000 0.00000 -0.00854 0.00000
|
||
|
71 8D-1 0.00000 0.00129 0.01146 0.00000 -0.01803
|
||
|
72 8D+2 0.00000 0.01031 0.01301 0.00000 -0.00156
|
||
|
73 8D-2 0.00344 0.00000 0.00000 0.01213 0.00000
|
||
|
74 9D 0 0.00000 -0.13386 0.07615 0.00000 -0.19184
|
||
|
75 9D+1 -0.01445 0.00000 0.00000 0.12955 0.00000
|
||
|
76 9D-1 0.00000 0.14120 -0.02724 0.00000 0.09945
|
||
|
77 9D+2 0.00000 -0.05360 0.04557 0.00000 -0.20936
|
||
|
78 9D-2 -0.00393 0.00000 0.00000 -0.22996 0.00000
|
||
|
79 10F 0 0.00000 0.00205 -0.00237 0.00000 0.00742
|
||
|
80 10F+1 -0.00009 0.00000 0.00000 0.00013 0.00000
|
||
|
81 10F-1 0.00000 0.02111 -0.01134 0.00000 0.02548
|
||
|
82 10F+2 0.00000 0.00491 -0.00863 0.00000 0.00943
|
||
|
83 10F-2 0.00434 0.00000 0.00000 -0.02222 0.00000
|
||
|
84 10F+3 0.00528 0.00000 0.00000 -0.02932 0.00000
|
||
|
85 10F-3 0.00000 0.01274 0.00007 0.00000 0.01509
|
||
|
86 3 H 1S 0.00000 -0.00104 0.01903 0.00000 0.02333
|
||
|
87 2S 0.00000 0.23217 -0.32118 0.00000 -0.07805
|
||
|
88 3S 0.00000 2.91146 -3.93925 0.00000 -6.60129
|
||
|
89 4S 0.00000 0.65326 -0.41538 0.00000 -1.01810
|
||
|
90 5PX -0.01633 0.00000 0.00000 0.02781 0.00000
|
||
|
91 5PY 0.00000 -0.02914 0.02836 0.00000 0.03549
|
||
|
92 5PZ 0.00000 0.00437 0.03112 0.00000 0.01794
|
||
|
93 6PX 0.05008 0.00000 0.00000 -0.06363 0.00000
|
||
|
94 6PY 0.00000 0.23229 -0.33607 0.00000 -0.33369
|
||
|
95 6PZ 0.00000 0.11078 -0.17439 0.00000 -0.12953
|
||
|
96 7PX -0.22489 0.00000 0.00000 1.70314 0.00000
|
||
|
97 7PY 0.00000 -0.14569 -0.56964 0.00000 -2.11544
|
||
|
98 7PZ 0.00000 1.13285 0.36816 0.00000 0.75066
|
||
|
99 8D 0 0.00000 -0.01186 0.00274 0.00000 -0.00901
|
||
|
100 8D+1 0.00231 0.00000 0.00000 -0.00854 0.00000
|
||
|
101 8D-1 0.00000 0.00129 -0.01146 0.00000 -0.01803
|
||
|
102 8D+2 0.00000 -0.01031 0.01301 0.00000 0.00156
|
||
|
103 8D-2 -0.00344 0.00000 0.00000 -0.01213 0.00000
|
||
|
104 9D 0 0.00000 0.13386 0.07615 0.00000 0.19184
|
||
|
105 9D+1 -0.01445 0.00000 0.00000 0.12955 0.00000
|
||
|
106 9D-1 0.00000 0.14120 0.02724 0.00000 0.09945
|
||
|
107 9D+2 0.00000 0.05360 0.04557 0.00000 0.20936
|
||
|
108 9D-2 0.00393 0.00000 0.00000 0.22996 0.00000
|
||
|
109 10F 0 0.00000 -0.00205 -0.00237 0.00000 -0.00742
|
||
|
110 10F+1 -0.00009 0.00000 0.00000 0.00013 0.00000
|
||
|
111 10F-1 0.00000 0.02111 0.01134 0.00000 0.02548
|
||
|
112 10F+2 0.00000 -0.00491 -0.00863 0.00000 -0.00943
|
||
|
113 10F-2 -0.00434 0.00000 0.00000 0.02222 0.00000
|
||
|
114 10F+3 0.00528 0.00000 0.00000 -0.02932 0.00000
|
||
|
115 10F-3 0.00000 0.01274 -0.00007 0.00000 0.01509
|
||
|
21 22 23 24 25
|
||
|
(A2)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 0.96378 1.06053 1.13192 1.15091 1.41263
|
||
|
1 1 C 1S 0.00000 0.03158 0.00000 -0.07631 0.03678
|
||
|
2 2S 0.00000 -0.04513 0.00000 0.14151 0.02138
|
||
|
3 3S 0.00000 0.65292 0.00000 -1.21514 -0.22826
|
||
|
4 4S 0.00000 -4.97368 0.00000 15.05202 4.79506
|
||
|
5 5S 0.00000 -4.24560 0.00000 10.03839 0.65733
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.08546 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.05050 0.00000 -0.04700 -0.01567
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.46876 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.05573 0.00000 -0.36892 -0.64467
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 11.88209 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.63482 0.00000 -4.67508 -0.62087
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 3.63597 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.04271 0.00000 -1.59292 -0.63544
|
||
|
18 10D 0 0.00000 0.00500 0.00000 0.01652 0.02004
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.04373 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.01472 0.00000 0.03849 0.01766
|
||
|
22 10D-2 0.00411 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.19380 0.00000 -0.34482 -0.43573
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.65827 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.45877 0.00000 -0.87537 -0.92741
|
||
|
27 11D-2 0.15863 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 2.41621 0.00000 -1.15704 0.52148
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -2.32252 0.00000 0.00000
|
||
|
31 12D+2 0.00000 2.95108 0.00000 -3.12126 0.47346
|
||
|
32 12D-2 2.56598 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.01289 0.00000 0.03912 0.03585
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.00487 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.01981 0.00000 0.05468 0.05242
|
||
|
37 13F-2 0.00754 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 -0.03197 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.15902 0.00000 0.16362 0.10264
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.23740 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.17392 0.00000 0.24519 0.08799
|
||
|
44 14F-2 -0.31226 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 -0.41937 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.01581 0.00000 0.01178 0.03478
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.03450 0.00000 0.00000
|
||
|
50 15G+2 0.00000 -0.02870 0.00000 0.01772 0.04494
|
||
|
51 15G-2 0.01235 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 0.02112 0.00000 0.00000
|
||
|
54 15G+4 0.00000 -0.04200 0.00000 0.02976 0.01421
|
||
|
55 15G-4 -0.06250 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.03531 0.00802 -0.00412 0.04279
|
||
|
57 2S 0.00000 -0.01630 -0.07566 0.00050 0.90523
|
||
|
58 3S 0.00000 5.30739 -11.21599 -11.16203 -3.48885
|
||
|
59 4S 0.00000 0.29839 -2.41822 -2.31687 0.20746
|
||
|
60 5PX -0.02647 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.05647 -0.02103 -0.02902 -0.06314
|
||
|
62 5PZ 0.00000 0.02476 0.01739 0.01891 0.04290
|
||
|
63 6PX 0.10106 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.42539 0.27686 0.32055 0.40021
|
||
|
65 6PZ 0.00000 -0.06215 -0.18061 -0.17837 -0.27331
|
||
|
66 7PX -2.11943 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.26636 5.06712 5.04456 1.48181
|
||
|
68 7PZ 0.00000 2.39399 -2.47833 -2.18155 -0.09938
|
||
|
69 8D 0 0.00000 -0.00902 -0.00032 -0.00832 -0.00384
|
||
|
70 8D+1 0.00331 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00491 -0.02305 -0.00662 0.00795
|
||
|
72 8D+2 0.00000 -0.01396 -0.01025 -0.02020 -0.00880
|
||
|
73 8D-2 -0.02142 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.05339 0.07982 0.14087 0.03459
|
||
|
75 9D+1 -0.06933 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.22111 0.42353 0.40477 0.30592
|
||
|
77 9D+2 0.00000 -0.03711 0.34059 0.46665 0.28842
|
||
|
78 9D-2 0.28278 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00866 0.02066 0.02376 0.03022
|
||
|
80 10F+1 0.00605 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.02264 -0.00516 0.00856 0.02360
|
||
|
82 10F+2 0.00000 -0.01970 0.02950 0.04075 0.05023
|
||
|
83 10F-2 0.01733 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.03082 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00297 -0.02476 -0.03207 -0.02487
|
||
|
86 3 H 1S 0.00000 -0.03531 -0.00802 -0.00412 0.04279
|
||
|
87 2S 0.00000 -0.01630 0.07566 0.00050 0.90523
|
||
|
88 3S 0.00000 5.30739 11.21599 -11.16203 -3.48885
|
||
|
89 4S 0.00000 0.29839 2.41822 -2.31687 0.20746
|
||
|
90 5PX 0.02647 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00000 -0.05647 -0.02103 0.02902 0.06314
|
||
|
92 5PZ 0.00000 0.02476 -0.01739 0.01891 0.04290
|
||
|
93 6PX -0.10106 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 0.00000 0.42539 0.27686 -0.32055 -0.40021
|
||
|
95 6PZ 0.00000 -0.06215 0.18061 -0.17837 -0.27331
|
||
|
96 7PX 2.11943 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.00000 0.26636 5.06712 -5.04456 -1.48181
|
||
|
98 7PZ 0.00000 2.39399 2.47833 -2.18155 -0.09938
|
||
|
99 8D 0 0.00000 -0.00902 0.00032 -0.00832 -0.00384
|
||
|
100 8D+1 -0.00331 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 -0.00491 -0.02305 0.00662 -0.00795
|
||
|
102 8D+2 0.00000 -0.01396 0.01025 -0.02020 -0.00880
|
||
|
103 8D-2 -0.02142 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.05339 -0.07982 0.14087 0.03459
|
||
|
105 9D+1 0.06933 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.22111 0.42353 -0.40477 -0.30592
|
||
|
107 9D+2 0.00000 -0.03711 -0.34059 0.46665 0.28842
|
||
|
108 9D-2 0.28278 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.00000 -0.00866 -0.02066 0.02376 0.03022
|
||
|
110 10F+1 -0.00605 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.02264 -0.00516 -0.00856 -0.02360
|
||
|
112 10F+2 0.00000 -0.01970 -0.02950 0.04075 0.05023
|
||
|
113 10F-2 0.01733 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 -0.03082 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00297 -0.02476 0.03207 0.02487
|
||
|
26 27 28 29 30
|
||
|
(B2)--V (B1)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 1.48012 1.49588 1.53539 1.77911 1.85981
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02590 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.06570 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.72371 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 6.46627 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.03920 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.18728 0.00000 0.00000 0.00455
|
||
|
7 6PY 0.14313 0.00000 0.00000 -0.15951 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.18537 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.24266 0.00000 0.00000 0.04113
|
||
|
10 7PY -0.42576 0.00000 0.00000 -1.13834 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.07025 0.00000 0.00000
|
||
|
12 8PX 0.00000 2.76672 0.00000 0.00000 -0.20899
|
||
|
13 8PY -2.77876 0.00000 0.00000 11.97573 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -4.92548 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.63546 0.00000 0.00000 -0.02530
|
||
|
16 9PY -0.14577 0.00000 0.00000 1.44820 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.04443 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00615 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.02443 0.00000 0.00000 0.00566
|
||
|
20 10D-1 -0.00956 0.00000 0.00000 0.07380 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.05695 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01039 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.19154 0.00000 0.00000 -0.10489
|
||
|
25 11D-1 0.74133 0.00000 0.00000 -0.46866 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.61995 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.28968 0.00000 0.00000
|
||
|
29 12D+1 0.00000 -0.25507 0.00000 0.00000 0.25075
|
||
|
30 12D-1 -0.34371 0.00000 0.00000 -2.37596 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.71877 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.02250 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.00291 0.00000 0.00000 -0.10221
|
||
|
35 13F-1 0.01007 0.00000 0.00000 0.01415 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.04936 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.03569 0.00000 0.00000 0.00456
|
||
|
39 13F-3 0.03802 0.00000 0.00000 -0.06288 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.42794 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.02786 0.00000 0.00000 0.91580
|
||
|
42 14F-1 0.14205 0.00000 0.00000 -0.75457 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.65262 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.41002 0.00000 0.00000 0.02909
|
||
|
46 14F-3 0.37217 0.00000 0.00000 -0.61644 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.10226 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.03045 0.00000 0.00000 -0.00472
|
||
|
49 15G-1 -0.01255 0.00000 0.00000 0.11914 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.12497 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.10386 0.00000 0.00000 -0.01464
|
||
|
53 15G-3 -0.00131 0.00000 0.00000 0.11580 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00587 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.05709 0.00000 0.04735 0.06328 0.00000
|
||
|
57 2S -0.82996 0.00000 -0.21812 -0.62064 0.00000
|
||
|
58 3S 3.66244 0.00000 -4.63685 -9.20539 0.00000
|
||
|
59 4S -0.67974 0.00000 -0.38497 -0.35068 0.00000
|
||
|
60 5PX 0.00000 0.03681 0.00000 0.00000 -0.00463
|
||
|
61 5PY 0.07065 0.00000 -0.05645 -0.04997 0.00000
|
||
|
62 5PZ -0.04856 0.00000 -0.00432 0.03207 0.00000
|
||
|
63 6PX 0.00000 -0.23015 0.00000 0.00000 0.03526
|
||
|
64 6PY -0.46235 0.00000 0.62615 0.81556 0.00000
|
||
|
65 6PZ 0.31354 0.00000 -0.05524 -0.41415 0.00000
|
||
|
66 7PX 0.00000 -0.59048 0.00000 0.00000 0.13209
|
||
|
67 7PY -0.85770 0.00000 2.01514 2.73666 0.00000
|
||
|
68 7PZ 0.67937 0.00000 0.20107 -1.59612 0.00000
|
||
|
69 8D 0 -0.00363 0.00000 -0.00165 0.03978 0.00000
|
||
|
70 8D+1 0.00000 0.01143 0.00000 0.00000 0.03154
|
||
|
71 8D-1 0.00999 0.00000 0.00806 0.02139 0.00000
|
||
|
72 8D+2 -0.01086 0.00000 0.01148 0.01254 0.00000
|
||
|
73 8D-2 0.00000 -0.00996 0.00000 0.00000 0.01338
|
||
|
74 9D 0 -0.05009 0.00000 0.32457 -0.24013 0.00000
|
||
|
75 9D+1 0.00000 -0.18643 0.00000 0.00000 -0.18258
|
||
|
76 9D-1 -0.29747 0.00000 -0.08746 0.25678 0.00000
|
||
|
77 9D+2 -0.18210 0.00000 0.26904 0.17004 0.00000
|
||
|
78 9D-2 0.00000 0.33685 0.00000 0.00000 -0.11583
|
||
|
79 10F 0 -0.02016 0.00000 -0.00060 0.00910 0.00000
|
||
|
80 10F+1 0.00000 0.00715 0.00000 0.00000 0.01157
|
||
|
81 10F-1 0.01076 0.00000 -0.05747 0.01297 0.00000
|
||
|
82 10F+2 -0.03345 0.00000 -0.01912 0.00123 0.00000
|
||
|
83 10F-2 0.00000 0.03068 0.00000 0.00000 -0.01754
|
||
|
84 10F+3 0.00000 0.04863 0.00000 0.00000 0.00589
|
||
|
85 10F-3 0.03899 0.00000 -0.02071 0.02523 0.00000
|
||
|
86 3 H 1S 0.05709 0.00000 0.04735 -0.06328 0.00000
|
||
|
87 2S 0.82996 0.00000 -0.21812 0.62064 0.00000
|
||
|
88 3S -3.66244 0.00000 -4.63685 9.20539 0.00000
|
||
|
89 4S 0.67974 0.00000 -0.38497 0.35068 0.00000
|
||
|
90 5PX 0.00000 0.03681 0.00000 0.00000 -0.00463
|
||
|
91 5PY 0.07065 0.00000 0.05645 -0.04997 0.00000
|
||
|
92 5PZ 0.04856 0.00000 -0.00432 -0.03207 0.00000
|
||
|
93 6PX 0.00000 -0.23015 0.00000 0.00000 0.03526
|
||
|
94 6PY -0.46235 0.00000 -0.62615 0.81556 0.00000
|
||
|
95 6PZ -0.31354 0.00000 -0.05524 0.41415 0.00000
|
||
|
96 7PX 0.00000 -0.59048 0.00000 0.00000 0.13209
|
||
|
97 7PY -0.85770 0.00000 -2.01514 2.73666 0.00000
|
||
|
98 7PZ -0.67937 0.00000 0.20107 1.59612 0.00000
|
||
|
99 8D 0 0.00363 0.00000 -0.00165 -0.03978 0.00000
|
||
|
100 8D+1 0.00000 0.01143 0.00000 0.00000 0.03154
|
||
|
101 8D-1 0.00999 0.00000 -0.00806 0.02139 0.00000
|
||
|
102 8D+2 0.01086 0.00000 0.01148 -0.01254 0.00000
|
||
|
103 8D-2 0.00000 0.00996 0.00000 0.00000 -0.01338
|
||
|
104 9D 0 0.05009 0.00000 0.32457 0.24013 0.00000
|
||
|
105 9D+1 0.00000 -0.18643 0.00000 0.00000 -0.18258
|
||
|
106 9D-1 -0.29747 0.00000 0.08746 0.25678 0.00000
|
||
|
107 9D+2 0.18210 0.00000 0.26904 -0.17004 0.00000
|
||
|
108 9D-2 0.00000 -0.33685 0.00000 0.00000 0.11583
|
||
|
109 10F 0 0.02016 0.00000 -0.00060 -0.00910 0.00000
|
||
|
110 10F+1 0.00000 0.00715 0.00000 0.00000 0.01157
|
||
|
111 10F-1 0.01076 0.00000 0.05747 0.01297 0.00000
|
||
|
112 10F+2 0.03345 0.00000 -0.01912 -0.00123 0.00000
|
||
|
113 10F-2 0.00000 -0.03068 0.00000 0.00000 0.01754
|
||
|
114 10F+3 0.00000 0.04863 0.00000 0.00000 0.00589
|
||
|
115 10F-3 0.03899 0.00000 0.02071 0.02523 0.00000
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (A2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 1.87176 1.88666 1.99473 2.01205 2.01223
|
||
|
1 1 C 1S 0.01148 0.00000 -0.00183 0.00000 0.00000
|
||
|
2 2S -0.03525 0.00000 -0.07025 0.00000 0.00000
|
||
|
3 3S -0.27496 0.00000 -1.00110 0.00000 0.00000
|
||
|
4 4S 0.92517 0.00000 1.83243 0.00000 0.00000
|
||
|
5 5S -0.28746 0.00000 1.65201 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.02052
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.04560 0.00000
|
||
|
8 6PZ 0.00863 0.00000 0.00206 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03020
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.38061 0.00000
|
||
|
11 7PZ -0.03009 0.00000 -0.00942 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10946
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.78188 0.00000
|
||
|
14 8PZ -0.30464 0.00000 -0.62102 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.13470
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.53823 0.00000
|
||
|
17 9PZ -0.03469 0.00000 -0.46634 0.00000 0.00000
|
||
|
18 10D 0 -0.01156 0.00000 -0.01886 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06230
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00735 0.00000
|
||
|
21 10D+2 0.00760 0.00000 0.06705 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.03154 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.16910 0.00000 0.76952 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.16632
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.68756 0.00000
|
||
|
26 11D+2 -0.14035 0.00000 -0.15562 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.83839 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.02134 0.00000 -1.04759 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.65923
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -1.14796 0.00000
|
||
|
31 12D+2 0.25097 0.00000 -1.28603 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.60185 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.09194 0.00000 -0.03225 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01895
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00080 0.00000
|
||
|
36 13F+2 -0.04398 0.00000 -0.01692 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.01200 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00322
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.08098 0.00000
|
||
|
40 14F 0 -0.72279 0.00000 0.62795 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.19849
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.66748 0.00000
|
||
|
43 14F+2 0.56095 0.00000 0.65422 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.10580 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.19567
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -1.15021 0.00000
|
||
|
47 15G 0 -0.01031 0.00000 -0.00287 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00155
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.09470 0.00000
|
||
|
50 15G+2 -0.01367 0.00000 0.01060 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00071 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.01393
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.05990 0.00000
|
||
|
54 15G+4 -0.00755 0.00000 0.07255 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.04407 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00735 0.00000 0.03645 0.02235 0.00000
|
||
|
57 2S 0.04059 0.00000 -0.60277 -0.71765 0.00000
|
||
|
58 3S -0.29188 0.00000 -1.58875 -1.07694 0.00000
|
||
|
59 4S 0.08523 0.00000 -0.14693 -0.71722 0.00000
|
||
|
60 5PX 0.00000 -0.06861 0.00000 0.00000 0.04070
|
||
|
61 5PY -0.00990 0.00000 -0.00250 0.00781 0.00000
|
||
|
62 5PZ 0.00772 0.00000 0.05524 -0.01938 0.00000
|
||
|
63 6PX 0.00000 0.49283 0.00000 0.00000 -0.30869
|
||
|
64 6PY 0.08393 0.00000 0.31975 0.31110 0.00000
|
||
|
65 6PZ -0.05670 0.00000 -0.53572 0.00192 0.00000
|
||
|
66 7PX 0.00000 -0.21905 0.00000 0.00000 0.31177
|
||
|
67 7PY 0.22704 0.00000 -0.14683 -0.56000 0.00000
|
||
|
68 7PZ 0.14080 0.00000 0.14915 -0.37601 0.00000
|
||
|
69 8D 0 -0.02142 0.00000 0.01234 -0.01032 0.00000
|
||
|
70 8D+1 0.00000 -0.00270 0.00000 0.00000 -0.00626
|
||
|
71 8D-1 -0.01421 0.00000 0.01432 0.00424 0.00000
|
||
|
72 8D+2 0.02356 0.00000 0.02305 0.03651 0.00000
|
||
|
73 8D-2 0.00000 0.02276 0.00000 0.00000 -0.01130
|
||
|
74 9D 0 0.19104 0.00000 -0.03456 -0.09857 0.00000
|
||
|
75 9D+1 0.00000 0.03589 0.00000 0.00000 0.09607
|
||
|
76 9D-1 0.08387 0.00000 -0.05658 0.11161 0.00000
|
||
|
77 9D+2 -0.09152 0.00000 -0.10015 -0.40267 0.00000
|
||
|
78 9D-2 0.00000 -0.16221 0.00000 0.00000 0.04955
|
||
|
79 10F 0 -0.01034 0.00000 -0.00809 -0.01439 0.00000
|
||
|
80 10F+1 0.00000 0.00663 0.00000 0.00000 0.00461
|
||
|
81 10F-1 -0.00447 0.00000 -0.01575 0.04936 0.00000
|
||
|
82 10F+2 -0.00381 0.00000 -0.01998 -0.00921 0.00000
|
||
|
83 10F-2 0.00000 0.01107 0.00000 0.00000 -0.02198
|
||
|
84 10F+3 0.00000 0.02554 0.00000 0.00000 -0.01759
|
||
|
85 10F-3 -0.01784 0.00000 0.01350 0.03549 0.00000
|
||
|
86 3 H 1S 0.00735 0.00000 0.03645 -0.02235 0.00000
|
||
|
87 2S 0.04059 0.00000 -0.60277 0.71765 0.00000
|
||
|
88 3S -0.29188 0.00000 -1.58875 1.07694 0.00000
|
||
|
89 4S 0.08523 0.00000 -0.14693 0.71722 0.00000
|
||
|
90 5PX 0.00000 0.06861 0.00000 0.00000 0.04070
|
||
|
91 5PY 0.00990 0.00000 0.00250 0.00781 0.00000
|
||
|
92 5PZ 0.00772 0.00000 0.05524 0.01938 0.00000
|
||
|
93 6PX 0.00000 -0.49283 0.00000 0.00000 -0.30869
|
||
|
94 6PY -0.08393 0.00000 -0.31975 0.31110 0.00000
|
||
|
95 6PZ -0.05670 0.00000 -0.53572 -0.00192 0.00000
|
||
|
96 7PX 0.00000 0.21905 0.00000 0.00000 0.31177
|
||
|
97 7PY -0.22704 0.00000 0.14683 -0.56000 0.00000
|
||
|
98 7PZ 0.14080 0.00000 0.14915 0.37601 0.00000
|
||
|
99 8D 0 -0.02142 0.00000 0.01234 0.01032 0.00000
|
||
|
100 8D+1 0.00000 0.00270 0.00000 0.00000 -0.00626
|
||
|
101 8D-1 0.01421 0.00000 -0.01432 0.00424 0.00000
|
||
|
102 8D+2 0.02356 0.00000 0.02305 -0.03651 0.00000
|
||
|
103 8D-2 0.00000 0.02276 0.00000 0.00000 0.01130
|
||
|
104 9D 0 0.19104 0.00000 -0.03456 0.09857 0.00000
|
||
|
105 9D+1 0.00000 -0.03589 0.00000 0.00000 0.09607
|
||
|
106 9D-1 -0.08387 0.00000 0.05658 0.11161 0.00000
|
||
|
107 9D+2 -0.09152 0.00000 -0.10015 0.40267 0.00000
|
||
|
108 9D-2 0.00000 -0.16221 0.00000 0.00000 -0.04955
|
||
|
109 10F 0 -0.01034 0.00000 -0.00809 0.01439 0.00000
|
||
|
110 10F+1 0.00000 -0.00663 0.00000 0.00000 0.00461
|
||
|
111 10F-1 0.00447 0.00000 0.01575 0.04936 0.00000
|
||
|
112 10F+2 -0.00381 0.00000 -0.01998 0.00921 0.00000
|
||
|
113 10F-2 0.00000 0.01107 0.00000 0.00000 0.02198
|
||
|
114 10F+3 0.00000 -0.02554 0.00000 0.00000 -0.01759
|
||
|
115 10F-3 0.01784 0.00000 -0.01350 0.03549 0.00000
|
||
|
36 37 38 39 40
|
||
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 2.04531 2.04776 2.09751 2.16569 2.30239
|
||
|
1 1 C 1S 0.00000 -0.01077 0.00000 0.00000 0.09002
|
||
|
2 2S 0.00000 -0.05690 0.00000 0.00000 -0.33733
|
||
|
3 3S 0.00000 -0.94745 0.00000 0.00000 -3.25302
|
||
|
4 4S 0.00000 1.39759 0.00000 0.00000 12.21221
|
||
|
5 5S 0.00000 1.28257 0.00000 0.00000 2.52925
|
||
|
6 6PX 0.00000 0.00000 -0.02274 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.08132 0.00000
|
||
|
8 6PZ 0.00000 -0.01862 0.00000 0.00000 0.03982
|
||
|
9 7PX 0.00000 0.00000 -0.00935 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.51877 0.00000
|
||
|
11 7PZ 0.00000 0.03028 0.00000 0.00000 -0.19604
|
||
|
12 8PX 0.00000 0.00000 1.78826 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 5.84644 0.00000
|
||
|
14 8PZ 0.00000 -1.14279 0.00000 0.00000 -2.29683
|
||
|
15 9PX 0.00000 0.00000 0.39830 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.50567 0.00000
|
||
|
17 9PZ 0.00000 -0.37046 0.00000 0.00000 -0.37028
|
||
|
18 10D 0 0.00000 0.04790 0.00000 0.00000 0.04893
|
||
|
19 10D+1 0.00000 0.00000 0.01959 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.09526 0.00000
|
||
|
21 10D+2 0.00000 0.03451 0.00000 0.00000 0.03816
|
||
|
22 10D-2 -0.02983 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.63051 0.00000 0.00000 -0.67674
|
||
|
24 11D+1 0.00000 0.00000 -0.00708 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.62203 0.00000
|
||
|
26 11D+2 0.00000 0.48533 0.00000 0.00000 -0.59771
|
||
|
27 11D-2 0.07349 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.30069 0.00000 0.00000 -1.10464
|
||
|
29 12D+1 0.00000 0.00000 -0.86797 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -3.40689 0.00000
|
||
|
31 12D+2 0.00000 -1.34932 0.00000 0.00000 -2.06576
|
||
|
32 12D-2 1.57434 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.00610 0.00000 0.00000 0.06111
|
||
|
34 13F+1 0.00000 0.00000 -0.02321 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.04282 0.00000
|
||
|
36 13F+2 0.00000 -0.05749 0.00000 0.00000 0.13267
|
||
|
37 13F-2 0.06323 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.05107 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00109 0.00000
|
||
|
40 14F 0 0.00000 0.38802 0.00000 0.00000 0.14817
|
||
|
41 14F+1 0.00000 0.00000 0.14483 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 1.63241 0.00000
|
||
|
43 14F+2 0.00000 1.11994 0.00000 0.00000 -0.40040
|
||
|
44 14F-2 -1.04744 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -1.66925 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.17338 0.00000
|
||
|
47 15G 0 0.00000 -0.05944 0.00000 0.00000 0.04917
|
||
|
48 15G+1 0.00000 0.00000 0.04116 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.02163 0.00000
|
||
|
50 15G+2 0.00000 -0.06782 0.00000 0.00000 0.08163
|
||
|
51 15G-2 -0.02017 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.14942 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.11594 0.00000
|
||
|
54 15G+4 0.00000 0.06684 0.00000 0.00000 0.09326
|
||
|
55 15G-4 -0.11322 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.03497 0.00000 0.02555 0.03767
|
||
|
57 2S 0.00000 -0.78942 0.00000 -0.32951 0.19555
|
||
|
58 3S 0.00000 -1.06562 0.00000 -5.76101 -6.98306
|
||
|
59 4S 0.00000 -0.10453 0.00000 -0.54731 -0.13000
|
||
|
60 5PX 0.03165 0.00000 0.01656 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.01914 0.00000 -0.03930 -0.08510
|
||
|
62 5PZ 0.00000 -0.00963 0.00000 -0.00542 0.06565
|
||
|
63 6PX -0.22795 0.00000 -0.10732 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.50275 0.00000 0.52323 0.77737
|
||
|
65 6PZ 0.00000 -0.06633 0.00000 -0.11204 -0.55310
|
||
|
66 7PX -1.11975 0.00000 -1.44343 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.18926 0.00000 2.19444 2.09680
|
||
|
68 7PZ 0.00000 0.40591 0.00000 0.89111 -1.51168
|
||
|
69 8D 0 0.00000 0.02133 0.00000 -0.02730 -0.02975
|
||
|
70 8D+1 0.05033 0.00000 -0.01628 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.02740 0.00000 0.03096 0.01304
|
||
|
72 8D+2 0.00000 0.01070 0.00000 0.01152 0.03736
|
||
|
73 8D-2 0.02404 0.00000 -0.01835 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.03889 0.00000 0.57056 0.19399
|
||
|
75 9D+1 -0.49257 0.00000 -0.08406 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.30120 0.00000 -0.37281 0.51226
|
||
|
77 9D+2 0.00000 0.03860 0.00000 0.33446 0.07797
|
||
|
78 9D-2 0.12195 0.00000 0.61914 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.01666 0.00000 -0.02253 0.02119
|
||
|
80 10F+1 0.00681 0.00000 0.00509 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.01301 0.00000 -0.05912 0.04891
|
||
|
82 10F+2 0.00000 -0.02370 0.00000 -0.03448 0.04880
|
||
|
83 10F-2 0.01979 0.00000 0.05374 0.00000 0.00000
|
||
|
84 10F+3 0.04703 0.00000 0.06411 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.01240 0.00000 -0.03807 -0.02190
|
||
|
86 3 H 1S 0.00000 0.03497 0.00000 -0.02555 0.03767
|
||
|
87 2S 0.00000 -0.78942 0.00000 0.32951 0.19555
|
||
|
88 3S 0.00000 -1.06562 0.00000 5.76101 -6.98306
|
||
|
89 4S 0.00000 -0.10453 0.00000 0.54731 -0.13000
|
||
|
90 5PX -0.03165 0.00000 0.01656 0.00000 0.00000
|
||
|
91 5PY 0.00000 0.01914 0.00000 -0.03930 0.08510
|
||
|
92 5PZ 0.00000 -0.00963 0.00000 0.00542 0.06565
|
||
|
93 6PX 0.22795 0.00000 -0.10732 0.00000 0.00000
|
||
|
94 6PY 0.00000 -0.50275 0.00000 0.52323 -0.77737
|
||
|
95 6PZ 0.00000 -0.06633 0.00000 0.11204 -0.55310
|
||
|
96 7PX 1.11975 0.00000 -1.44343 0.00000 0.00000
|
||
|
97 7PY 0.00000 0.18926 0.00000 2.19444 -2.09680
|
||
|
98 7PZ 0.00000 0.40591 0.00000 -0.89111 -1.51168
|
||
|
99 8D 0 0.00000 0.02133 0.00000 0.02730 -0.02975
|
||
|
100 8D+1 -0.05033 0.00000 -0.01628 0.00000 0.00000
|
||
|
101 8D-1 0.00000 -0.02740 0.00000 0.03096 -0.01304
|
||
|
102 8D+2 0.00000 0.01070 0.00000 -0.01152 0.03736
|
||
|
103 8D-2 0.02404 0.00000 0.01835 0.00000 0.00000
|
||
|
104 9D 0 0.00000 -0.03889 0.00000 -0.57056 0.19399
|
||
|
105 9D+1 0.49257 0.00000 -0.08406 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.30120 0.00000 -0.37281 -0.51226
|
||
|
107 9D+2 0.00000 0.03860 0.00000 -0.33446 0.07797
|
||
|
108 9D-2 0.12195 0.00000 -0.61914 0.00000 0.00000
|
||
|
109 10F 0 0.00000 -0.01666 0.00000 0.02253 0.02119
|
||
|
110 10F+1 -0.00681 0.00000 0.00509 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.01301 0.00000 -0.05912 -0.04891
|
||
|
112 10F+2 0.00000 -0.02370 0.00000 0.03448 0.04880
|
||
|
113 10F-2 0.01979 0.00000 -0.05374 0.00000 0.00000
|
||
|
114 10F+3 -0.04703 0.00000 0.06411 0.00000 0.00000
|
||
|
115 10F-3 0.00000 -0.01240 0.00000 -0.03807 0.02190
|
||
|
41 42 43 44 45
|
||
|
(A2)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 2.44710 2.46266 2.53878 2.62126 2.65850
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.08685 -0.00404
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.23608 -0.00868
|
||
|
3 3S 0.00000 0.00000 0.00000 -2.70865 -0.34023
|
||
|
4 4S 0.00000 0.00000 0.00000 15.63961 -0.05531
|
||
|
5 5S 0.00000 0.00000 0.00000 5.74525 -0.26499
|
||
|
6 6PX 0.00000 0.00000 -0.00259 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.12217 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.10569 -0.02279
|
||
|
9 7PX 0.00000 0.00000 -0.21183 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.38009 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.15135 0.16887
|
||
|
12 8PX 0.00000 0.00000 -0.88392 0.00000 0.00000
|
||
|
13 8PY 0.00000 9.79383 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -3.99129 1.48752
|
||
|
15 9PX 0.00000 0.00000 -0.24244 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.69330 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.95698 0.41222
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.01732 0.04795
|
||
|
19 10D+1 0.00000 0.00000 -0.00038 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.01260 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.02222 0.06421
|
||
|
22 10D-2 0.06165 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.54994 -0.11376
|
||
|
24 11D+1 0.00000 0.00000 -0.20765 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.57102 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -1.39980 -0.31275
|
||
|
27 11D-2 -0.35888 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.68040 -1.01230
|
||
|
29 12D+1 0.00000 0.00000 0.15809 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -1.62489 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -2.38324 -0.87798
|
||
|
32 12D-2 -1.36161 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.09531 0.03032
|
||
|
34 13F+1 0.00000 0.00000 -0.03454 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00863 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.08231 -0.00876
|
||
|
37 13F-2 -0.02580 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.04459 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.04921 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.32521 -0.43583
|
||
|
41 14F+1 0.00000 0.00000 0.50566 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.83324 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.17352 -0.32459
|
||
|
44 14F-2 1.31243 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.39293 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.23451 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.05804 0.10206
|
||
|
48 15G+1 0.00000 0.00000 -0.02267 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.08445 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.07999 0.14304
|
||
|
51 15G-2 -0.04745 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 -0.06446 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00515 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.08261 0.10365
|
||
|
55 15G-4 0.11819 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.01853 0.00000 0.04342 -0.00553
|
||
|
57 2S 0.00000 -0.55464 0.00000 -0.09325 0.10915
|
||
|
58 3S 0.00000 -7.69895 0.00000 -9.38393 -0.31931
|
||
|
59 4S 0.00000 -1.09366 0.00000 -1.20568 0.33880
|
||
|
60 5PX 0.01770 0.00000 0.06195 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.01609 0.00000 -0.02140 -0.05750
|
||
|
62 5PZ 0.00000 0.02983 0.00000 0.05638 -0.04988
|
||
|
63 6PX -0.18099 0.00000 -0.50876 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.01843 0.00000 0.18172 0.62376
|
||
|
65 6PZ 0.00000 -0.24077 0.00000 -0.46117 0.36347
|
||
|
66 7PX 1.48607 0.00000 0.96443 0.00000 0.00000
|
||
|
67 7PY 0.00000 3.23393 0.00000 4.22871 -1.15112
|
||
|
68 7PZ 0.00000 -1.84937 0.00000 -1.79725 -1.35607
|
||
|
69 8D 0 0.00000 -0.03532 0.00000 0.03520 0.07118
|
||
|
70 8D+1 0.05648 0.00000 -0.09008 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.06916 0.00000 0.01046 0.01028
|
||
|
72 8D+2 0.00000 0.04069 0.00000 -0.06421 0.02203
|
||
|
73 8D-2 0.07042 0.00000 0.02552 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.26147 0.00000 -0.28858 -0.89253
|
||
|
75 9D+1 -0.32286 0.00000 0.83134 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.00501 0.00000 0.60958 0.30463
|
||
|
77 9D+2 0.00000 -0.17982 0.00000 1.07668 -0.24460
|
||
|
78 9D-2 -0.98707 0.00000 -0.37312 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.02813 0.00000 0.03033 0.00381
|
||
|
80 10F+1 -0.01094 0.00000 0.00082 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.01345 0.00000 0.03300 0.07837
|
||
|
82 10F+2 0.00000 0.03770 0.00000 0.07018 0.03706
|
||
|
83 10F-2 -0.02852 0.00000 -0.01609 0.00000 0.00000
|
||
|
84 10F+3 -0.07622 0.00000 -0.03181 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00009 0.00000 -0.04527 0.02569
|
||
|
86 3 H 1S 0.00000 -0.01853 0.00000 0.04342 -0.00553
|
||
|
87 2S 0.00000 0.55464 0.00000 -0.09325 0.10915
|
||
|
88 3S 0.00000 7.69895 0.00000 -9.38393 -0.31931
|
||
|
89 4S 0.00000 1.09366 0.00000 -1.20568 0.33880
|
||
|
90 5PX -0.01770 0.00000 0.06195 0.00000 0.00000
|
||
|
91 5PY 0.00000 0.01609 0.00000 0.02140 0.05750
|
||
|
92 5PZ 0.00000 -0.02983 0.00000 0.05638 -0.04988
|
||
|
93 6PX 0.18099 0.00000 -0.50876 0.00000 0.00000
|
||
|
94 6PY 0.00000 -0.01843 0.00000 -0.18172 -0.62376
|
||
|
95 6PZ 0.00000 0.24077 0.00000 -0.46117 0.36347
|
||
|
96 7PX -1.48607 0.00000 0.96443 0.00000 0.00000
|
||
|
97 7PY 0.00000 3.23393 0.00000 -4.22871 1.15112
|
||
|
98 7PZ 0.00000 1.84937 0.00000 -1.79725 -1.35607
|
||
|
99 8D 0 0.00000 0.03532 0.00000 0.03520 0.07118
|
||
|
100 8D+1 -0.05648 0.00000 -0.09008 0.00000 0.00000
|
||
|
101 8D-1 0.00000 -0.06916 0.00000 -0.01046 -0.01028
|
||
|
102 8D+2 0.00000 -0.04069 0.00000 -0.06421 0.02203
|
||
|
103 8D-2 0.07042 0.00000 -0.02552 0.00000 0.00000
|
||
|
104 9D 0 0.00000 -0.26147 0.00000 -0.28858 -0.89253
|
||
|
105 9D+1 0.32286 0.00000 0.83134 0.00000 0.00000
|
||
|
106 9D-1 0.00000 1.00501 0.00000 -0.60958 -0.30463
|
||
|
107 9D+2 0.00000 0.17982 0.00000 1.07668 -0.24460
|
||
|
108 9D-2 -0.98707 0.00000 0.37312 0.00000 0.00000
|
||
|
109 10F 0 0.00000 -0.02813 0.00000 0.03033 0.00381
|
||
|
110 10F+1 0.01094 0.00000 0.00082 0.00000 0.00000
|
||
|
111 10F-1 0.00000 0.01345 0.00000 -0.03300 -0.07837
|
||
|
112 10F+2 0.00000 -0.03770 0.00000 0.07018 0.03706
|
||
|
113 10F-2 -0.02852 0.00000 0.01609 0.00000 0.00000
|
||
|
114 10F+3 0.07622 0.00000 -0.03181 0.00000 0.00000
|
||
|
115 10F-3 0.00000 0.00009 0.00000 0.04527 -0.02569
|
||
|
46 47 48 49 50
|
||
|
(B2)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 2.69168 2.72796 2.78542 2.87460 2.90768
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01900 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00444 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.66544 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 7.38696 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 3.32710 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.02978
|
||
|
7 6PY -0.05759 0.00000 0.12697 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.02092 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.24209
|
||
|
10 7PY -0.01594 0.00000 -0.54716 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.18530 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.89215
|
||
|
13 8PY 4.90983 0.00000 -2.13846 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -1.28420 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.11589
|
||
|
16 9PY 1.09768 0.00000 -0.82218 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.19283 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.03071 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03663
|
||
|
20 10D-1 -0.02541 0.00000 -0.02465 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.02088 0.00000
|
||
|
22 10D-2 0.00000 0.07054 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.41033 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.54637
|
||
|
25 11D-1 -0.11677 0.00000 0.92151 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.53088 0.00000
|
||
|
27 11D-2 0.00000 -0.60541 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -1.36914 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.36599
|
||
|
30 12D-1 -0.73576 0.00000 0.70216 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -1.79956 0.00000
|
||
|
32 12D-2 0.00000 -0.83193 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.02098 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03441
|
||
|
35 13F-1 -0.07273 0.00000 -0.05654 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.00939 0.00000
|
||
|
37 13F-2 0.00000 0.09882 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.08335
|
||
|
39 13F-3 0.04185 0.00000 -0.00150 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.80629 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.48708
|
||
|
42 14F-1 0.29215 0.00000 -0.25548 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.58228 0.00000
|
||
|
44 14F-2 0.00000 -0.41617 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.36020
|
||
|
46 14F-3 -1.04230 0.00000 0.07102 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.04903 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.02966
|
||
|
49 15G-1 -0.00748 0.00000 0.06747 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.06370 0.00000
|
||
|
51 15G-2 0.00000 0.00849 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.08974
|
||
|
53 15G-3 -0.02251 0.00000 -0.00023 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.03113 0.00000
|
||
|
55 15G-4 0.00000 0.13667 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.02003 0.00000 -0.02406 0.03468 0.00000
|
||
|
57 2S -0.59727 0.00000 -0.01225 -0.67958 0.00000
|
||
|
58 3S -3.66908 0.00000 2.79415 -4.62689 0.00000
|
||
|
59 4S -0.81423 0.00000 0.75954 -0.67349 0.00000
|
||
|
60 5PX 0.00000 0.07219 0.00000 0.00000 -0.04440
|
||
|
61 5PY -0.00333 0.00000 -0.00853 -0.03303 0.00000
|
||
|
62 5PZ -0.04084 0.00000 0.00333 -0.05979 0.00000
|
||
|
63 6PX 0.00000 -0.62123 0.00000 0.00000 0.38855
|
||
|
64 6PY 0.04317 0.00000 0.24642 0.39072 0.00000
|
||
|
65 6PZ 0.34323 0.00000 -0.06780 0.46058 0.00000
|
||
|
66 7PX 0.00000 1.18732 0.00000 0.00000 -0.78341
|
||
|
67 7PY 1.58568 0.00000 -2.11005 1.57165 0.00000
|
||
|
68 7PZ -1.27998 0.00000 0.11180 -1.96580 0.00000
|
||
|
69 8D 0 0.07036 0.00000 0.06185 -0.03227 0.00000
|
||
|
70 8D+1 0.00000 -0.07310 0.00000 0.00000 -0.03617
|
||
|
71 8D-1 -0.03708 0.00000 -0.02392 -0.07850 0.00000
|
||
|
72 8D+2 -0.04695 0.00000 0.07773 0.00130 0.00000
|
||
|
73 8D-2 0.00000 0.04219 0.00000 0.00000 -0.09264
|
||
|
74 9D 0 -0.65637 0.00000 -0.75270 0.30334 0.00000
|
||
|
75 9D+1 0.00000 0.79237 0.00000 0.00000 0.32144
|
||
|
76 9D-1 0.44568 0.00000 0.20465 1.07123 0.00000
|
||
|
77 9D+2 0.49044 0.00000 -1.00821 0.18818 0.00000
|
||
|
78 9D-2 0.00000 -0.59982 0.00000 0.00000 0.98495
|
||
|
79 10F 0 0.00085 0.00000 -0.01132 0.01253 0.00000
|
||
|
80 10F+1 0.00000 0.00235 0.00000 0.00000 0.00430
|
||
|
81 10F-1 0.02230 0.00000 0.03394 0.03273 0.00000
|
||
|
82 10F+2 0.00395 0.00000 -0.01759 0.02489 0.00000
|
||
|
83 10F-2 0.00000 -0.05186 0.00000 0.00000 0.01577
|
||
|
84 10F+3 0.00000 -0.04033 0.00000 0.00000 0.01832
|
||
|
85 10F-3 -0.01308 0.00000 0.04290 0.00311 0.00000
|
||
|
86 3 H 1S -0.02003 0.00000 0.02406 0.03468 0.00000
|
||
|
87 2S 0.59727 0.00000 0.01225 -0.67958 0.00000
|
||
|
88 3S 3.66908 0.00000 -2.79415 -4.62689 0.00000
|
||
|
89 4S 0.81423 0.00000 -0.75954 -0.67349 0.00000
|
||
|
90 5PX 0.00000 -0.07219 0.00000 0.00000 -0.04440
|
||
|
91 5PY -0.00333 0.00000 -0.00853 0.03303 0.00000
|
||
|
92 5PZ 0.04084 0.00000 -0.00333 -0.05979 0.00000
|
||
|
93 6PX 0.00000 0.62123 0.00000 0.00000 0.38855
|
||
|
94 6PY 0.04317 0.00000 0.24642 -0.39072 0.00000
|
||
|
95 6PZ -0.34323 0.00000 0.06780 0.46058 0.00000
|
||
|
96 7PX 0.00000 -1.18732 0.00000 0.00000 -0.78341
|
||
|
97 7PY 1.58568 0.00000 -2.11005 -1.57165 0.00000
|
||
|
98 7PZ 1.27998 0.00000 -0.11180 -1.96580 0.00000
|
||
|
99 8D 0 -0.07036 0.00000 -0.06185 -0.03227 0.00000
|
||
|
100 8D+1 0.00000 0.07310 0.00000 0.00000 -0.03617
|
||
|
101 8D-1 -0.03708 0.00000 -0.02392 0.07850 0.00000
|
||
|
102 8D+2 0.04695 0.00000 -0.07773 0.00130 0.00000
|
||
|
103 8D-2 0.00000 0.04219 0.00000 0.00000 0.09264
|
||
|
104 9D 0 0.65637 0.00000 0.75270 0.30334 0.00000
|
||
|
105 9D+1 0.00000 -0.79237 0.00000 0.00000 0.32144
|
||
|
106 9D-1 0.44568 0.00000 0.20465 -1.07123 0.00000
|
||
|
107 9D+2 -0.49044 0.00000 1.00821 0.18818 0.00000
|
||
|
108 9D-2 0.00000 -0.59982 0.00000 0.00000 -0.98495
|
||
|
109 10F 0 -0.00085 0.00000 0.01132 0.01253 0.00000
|
||
|
110 10F+1 0.00000 -0.00235 0.00000 0.00000 0.00430
|
||
|
111 10F-1 0.02230 0.00000 0.03394 -0.03273 0.00000
|
||
|
112 10F+2 -0.00395 0.00000 0.01759 0.02489 0.00000
|
||
|
113 10F-2 0.00000 -0.05186 0.00000 0.00000 -0.01577
|
||
|
114 10F+3 0.00000 0.04033 0.00000 0.00000 0.01832
|
||
|
115 10F-3 -0.01308 0.00000 0.04290 -0.00311 0.00000
|
||
|
51 52 53 54 55
|
||
|
(A1)--V (B2)--V (B1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 3.33608 3.35421 3.43386 3.65425 3.68084
|
||
|
1 1 C 1S 0.02984 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.22663 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -3.34490 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 11.06537 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 3.07942 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.16829 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.09105 0.00000 0.00000 0.13652
|
||
|
8 6PZ -0.14810 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.10918 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.79855 0.00000 0.00000 1.86650
|
||
|
11 7PZ -0.10237 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 3.29413 0.00000 0.00000
|
||
|
13 8PY 0.00000 9.69563 0.00000 0.00000 12.63010
|
||
|
14 8PZ -5.98734 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.15011 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.45600 0.00000 0.00000 1.39062
|
||
|
17 9PZ -0.30808 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.06427 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.06358 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.11886 0.00000 0.00000 0.09258
|
||
|
21 10D+2 0.04575 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.09433 0.00000
|
||
|
23 11D 0 0.98441 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -1.10886 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -1.56867 0.00000 0.00000 -1.54555
|
||
|
26 11D+2 -0.90989 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 2.45599 0.00000
|
||
|
28 12D 0 -0.18940 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.38543 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -2.03331 0.00000 0.00000 -1.47874
|
||
|
31 12D+2 -1.68235 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 1.09058 0.00000
|
||
|
33 13F 0 0.00605 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.01060 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.04580 0.00000 0.00000 0.01670
|
||
|
36 13F+2 0.01670 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.01836 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.02907 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.08230 0.00000 0.00000 -0.10129
|
||
|
40 14F 0 1.09002 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.39633 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.83144 0.00000 0.00000 -1.22253
|
||
|
43 14F+2 1.90618 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -1.34907 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -2.29703 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -2.14107 0.00000 0.00000 -1.24805
|
||
|
47 15G 0 -0.21297 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.04232 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.16691 0.00000 0.00000 0.11437
|
||
|
50 15G+2 -0.27414 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.03811 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.19964 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.14996 0.00000 0.00000 0.13095
|
||
|
54 15G+4 -0.02312 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 -0.13718 0.00000
|
||
|
56 2 H 1S 0.02897 0.02655 0.00000 0.00000 -0.03561
|
||
|
57 2S -1.81519 -2.75782 0.00000 0.00000 -1.30859
|
||
|
58 3S -5.51514 -4.75480 0.00000 0.00000 -10.49789
|
||
|
59 4S -0.40463 0.15461 0.00000 0.00000 -0.39362
|
||
|
60 5PX 0.00000 0.00000 0.17449 0.13768 0.00000
|
||
|
61 5PY -0.10993 0.00269 0.00000 0.00000 -0.14514
|
||
|
62 5PZ -0.08427 0.06378 0.00000 0.00000 0.14465
|
||
|
63 6PX 0.00000 0.00000 -1.64624 -1.26388 0.00000
|
||
|
64 6PY 1.43804 0.81816 0.00000 0.00000 1.66722
|
||
|
65 6PZ 0.62506 -1.06521 0.00000 0.00000 -1.59001
|
||
|
66 7PX 0.00000 0.00000 -1.17869 -1.15885 0.00000
|
||
|
67 7PY 2.09699 0.68990 0.00000 0.00000 3.83274
|
||
|
68 7PZ 0.21622 -0.21626 0.00000 0.00000 -2.16830
|
||
|
69 8D 0 -0.02477 0.04356 0.00000 0.00000 0.01793
|
||
|
70 8D+1 0.00000 0.00000 0.05687 0.02605 0.00000
|
||
|
71 8D-1 0.06238 0.10414 0.00000 0.00000 -0.04587
|
||
|
72 8D+2 0.01174 0.07785 0.00000 0.00000 -0.01353
|
||
|
73 8D-2 0.00000 0.00000 -0.05443 -0.09213 0.00000
|
||
|
74 9D 0 1.02914 -0.46861 0.00000 0.00000 0.00962
|
||
|
75 9D+1 0.00000 0.00000 -0.97683 -0.47388 0.00000
|
||
|
76 9D-1 -0.94215 -0.50296 0.00000 0.00000 1.42404
|
||
|
77 9D+2 0.61640 -0.50612 0.00000 0.00000 0.96450
|
||
|
78 9D-2 0.00000 0.00000 1.34373 1.51634 0.00000
|
||
|
79 10F 0 -0.00672 -0.00066 0.00000 0.00000 0.04262
|
||
|
80 10F+1 0.00000 0.00000 0.02740 -0.02192 0.00000
|
||
|
81 10F-1 -0.11500 0.01289 0.00000 0.00000 -0.02028
|
||
|
82 10F+2 -0.02823 -0.03418 0.00000 0.00000 0.06177
|
||
|
83 10F-2 0.00000 0.00000 0.06025 0.02778 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.07477 0.07587 0.00000
|
||
|
85 10F-3 -0.02467 0.03038 0.00000 0.00000 -0.03764
|
||
|
86 3 H 1S 0.02897 -0.02655 0.00000 0.00000 0.03561
|
||
|
87 2S -1.81519 2.75782 0.00000 0.00000 1.30859
|
||
|
88 3S -5.51514 4.75480 0.00000 0.00000 10.49789
|
||
|
89 4S -0.40463 -0.15461 0.00000 0.00000 0.39362
|
||
|
90 5PX 0.00000 0.00000 0.17449 -0.13768 0.00000
|
||
|
91 5PY 0.10993 0.00269 0.00000 0.00000 -0.14514
|
||
|
92 5PZ -0.08427 -0.06378 0.00000 0.00000 -0.14465
|
||
|
93 6PX 0.00000 0.00000 -1.64624 1.26388 0.00000
|
||
|
94 6PY -1.43804 0.81816 0.00000 0.00000 1.66722
|
||
|
95 6PZ 0.62506 1.06521 0.00000 0.00000 1.59001
|
||
|
96 7PX 0.00000 0.00000 -1.17869 1.15885 0.00000
|
||
|
97 7PY -2.09699 0.68990 0.00000 0.00000 3.83274
|
||
|
98 7PZ 0.21622 0.21626 0.00000 0.00000 2.16830
|
||
|
99 8D 0 -0.02477 -0.04356 0.00000 0.00000 -0.01793
|
||
|
100 8D+1 0.00000 0.00000 0.05687 -0.02605 0.00000
|
||
|
101 8D-1 -0.06238 0.10414 0.00000 0.00000 -0.04587
|
||
|
102 8D+2 0.01174 -0.07785 0.00000 0.00000 0.01353
|
||
|
103 8D-2 0.00000 0.00000 0.05443 -0.09213 0.00000
|
||
|
104 9D 0 1.02914 0.46861 0.00000 0.00000 -0.00962
|
||
|
105 9D+1 0.00000 0.00000 -0.97683 0.47388 0.00000
|
||
|
106 9D-1 0.94215 -0.50296 0.00000 0.00000 1.42404
|
||
|
107 9D+2 0.61640 0.50612 0.00000 0.00000 -0.96450
|
||
|
108 9D-2 0.00000 0.00000 -1.34373 1.51634 0.00000
|
||
|
109 10F 0 -0.00672 0.00066 0.00000 0.00000 -0.04262
|
||
|
110 10F+1 0.00000 0.00000 0.02740 0.02192 0.00000
|
||
|
111 10F-1 0.11500 0.01289 0.00000 0.00000 -0.02028
|
||
|
112 10F+2 -0.02823 0.03418 0.00000 0.00000 -0.06177
|
||
|
113 10F-2 0.00000 0.00000 -0.06025 0.02778 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.07477 -0.07587 0.00000
|
||
|
115 10F-3 0.02467 0.03038 0.00000 0.00000 -0.03764
|
||
|
56 57 58 59 60
|
||
|
(A1)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 3.72447 3.95688 4.09504 5.05101 5.05810
|
||
|
1 1 C 1S 0.04712 -0.04306 0.00000 0.00096 0.00000
|
||
|
2 2S -0.40214 0.19007 0.00000 -0.02498 0.00000
|
||
|
3 3S -2.82009 -1.87987 0.00000 -0.42359 0.00000
|
||
|
4 4S -2.88150 16.39388 0.00000 0.90877 0.00000
|
||
|
5 5S -1.14139 3.51361 0.00000 0.21563 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08706
|
||
|
7 6PY 0.00000 0.00000 -0.05961 0.00000 0.00000
|
||
|
8 6PZ 0.02137 -0.09390 0.00000 -0.09701 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07892
|
||
|
10 7PY 0.00000 0.00000 -1.27803 0.00000 0.00000
|
||
|
11 7PZ 0.88325 -0.59052 0.00000 0.12744 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.39058
|
||
|
13 8PY 0.00000 0.00000 -0.19818 0.00000 0.00000
|
||
|
14 8PZ 1.22072 -3.80279 0.00000 -0.46856 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.02749
|
||
|
16 9PY 0.00000 0.00000 -0.61713 0.00000 0.00000
|
||
|
17 9PZ 0.34870 -0.48414 0.00000 0.01973 0.00000
|
||
|
18 10D 0 0.00161 0.06843 0.00000 -0.02302 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
20 10D-1 0.00000 0.00000 -0.06201 0.00000 0.00000
|
||
|
21 10D+2 -0.02117 0.16671 0.00000 -0.04012 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.38793 -1.89219 0.00000 0.00213 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.10270
|
||
|
25 11D-1 0.00000 0.00000 2.65319 0.00000 0.00000
|
||
|
26 11D+2 -0.17467 -3.71821 0.00000 -0.15411 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.81939 -1.09026 0.00000 -0.13181 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04024
|
||
|
30 12D-1 0.00000 0.00000 1.39321 0.00000 0.00000
|
||
|
31 12D+2 -0.81325 -2.26520 0.00000 -0.28386 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.05499 0.05785 0.00000 0.02258 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02546
|
||
|
35 13F-1 0.00000 0.00000 0.09227 0.00000 0.00000
|
||
|
36 13F+2 -0.08265 0.08587 0.00000 -0.00052 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 -0.00685
|
||
|
39 13F-3 0.00000 0.00000 0.08405 0.00000 0.00000
|
||
|
40 14F 0 0.77377 0.84476 0.00000 0.13822 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00045
|
||
|
42 14F-1 0.00000 0.00000 -2.55620 0.00000 0.00000
|
||
|
43 14F+2 0.75194 0.99407 0.00000 0.27920 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 -0.26870
|
||
|
46 14F-3 0.00000 0.00000 -1.17325 0.00000 0.00000
|
||
|
47 15G 0 0.04745 0.03098 0.00000 -0.77912 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.92318
|
||
|
49 15G-1 0.00000 0.00000 -0.07679 0.00000 0.00000
|
||
|
50 15G+2 0.03190 0.04309 0.00000 0.49182 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 -0.13856
|
||
|
53 15G-3 0.00000 0.00000 -0.03157 0.00000 0.00000
|
||
|
54 15G+4 0.03599 0.15240 0.00000 0.09544 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.05462 -0.05842 0.03916 0.01688 0.00000
|
||
|
57 2S -1.56070 -2.23504 -0.18504 -0.40035 0.00000
|
||
|
58 3S 3.02672 -8.65322 2.40648 -0.32003 0.00000
|
||
|
59 4S 0.29675 -0.28953 0.18487 -0.01381 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.01112
|
||
|
61 5PY 0.04061 -0.20624 0.17920 -0.00978 0.00000
|
||
|
62 5PZ -0.01819 0.13443 0.10381 0.00184 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 -0.17938
|
||
|
64 6PY -0.22158 2.42545 -1.69572 0.17280 0.00000
|
||
|
65 6PZ 0.16328 -1.44402 -1.39618 0.01552 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.12457
|
||
|
67 7PY -2.35681 2.67647 -1.29407 -0.00188 0.00000
|
||
|
68 7PZ 0.07259 -1.65410 -0.83945 -0.02511 0.00000
|
||
|
69 8D 0 0.04043 0.02990 0.06113 0.00479 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00676
|
||
|
71 8D-1 0.03029 -0.00877 -0.04737 0.00060 0.00000
|
||
|
72 8D+2 0.11478 0.04831 0.02260 0.01551 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00685
|
||
|
74 9D 0 -0.47705 -0.01844 -1.32985 0.03814 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 -0.11353
|
||
|
76 9D-1 -0.37574 1.25938 0.65629 -0.02840 0.00000
|
||
|
77 9D+2 -1.33535 0.56736 -1.00031 -0.02917 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.10545
|
||
|
79 10F 0 -0.03333 0.03049 -0.00803 0.08944 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 -0.12507
|
||
|
81 10F-1 0.00350 0.02689 0.04510 0.03803 0.00000
|
||
|
82 10F+2 -0.01626 0.07229 0.01166 -0.14170 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.07398
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.10318
|
||
|
85 10F-3 0.00947 -0.05079 0.10542 -0.06628 0.00000
|
||
|
86 3 H 1S 0.05462 -0.05842 -0.03916 0.01688 0.00000
|
||
|
87 2S -1.56070 -2.23504 0.18504 -0.40035 0.00000
|
||
|
88 3S 3.02672 -8.65322 -2.40648 -0.32003 0.00000
|
||
|
89 4S 0.29675 -0.28953 -0.18487 -0.01381 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.01112
|
||
|
91 5PY -0.04061 0.20624 0.17920 0.00978 0.00000
|
||
|
92 5PZ -0.01819 0.13443 -0.10381 0.00184 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 -0.17938
|
||
|
94 6PY 0.22158 -2.42545 -1.69572 -0.17280 0.00000
|
||
|
95 6PZ 0.16328 -1.44402 1.39618 0.01552 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.12457
|
||
|
97 7PY 2.35681 -2.67647 -1.29407 0.00188 0.00000
|
||
|
98 7PZ 0.07259 -1.65410 0.83945 -0.02511 0.00000
|
||
|
99 8D 0 0.04043 0.02990 -0.06113 0.00479 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00676
|
||
|
101 8D-1 -0.03029 0.00877 -0.04737 -0.00060 0.00000
|
||
|
102 8D+2 0.11478 0.04831 -0.02260 0.01551 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00685
|
||
|
104 9D 0 -0.47705 -0.01844 1.32985 0.03814 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 -0.11353
|
||
|
106 9D-1 0.37574 -1.25938 0.65629 0.02840 0.00000
|
||
|
107 9D+2 -1.33535 0.56736 1.00031 -0.02917 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 -0.10545
|
||
|
109 10F 0 -0.03333 0.03049 0.00803 0.08944 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.12507
|
||
|
111 10F-1 -0.00350 -0.02689 0.04510 -0.03803 0.00000
|
||
|
112 10F+2 -0.01626 0.07229 -0.01166 -0.14170 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.07398
|
||
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.10318
|
||
|
115 10F-3 -0.00947 0.05079 0.10542 0.06628 0.00000
|
||
|
61 62 63 64 65
|
||
|
(B2)--V (A2)--V (A1)--V (B1)--V (A2)--V
|
||
|
Eigenvalues -- 5.28779 5.29816 5.36023 5.42337 5.63402
|
||
|
1 1 C 1S 0.00000 0.00000 0.00805 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.11227 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -1.18172 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.77553 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.90627 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.82981 0.00000
|
||
|
7 6PY 0.27077 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.57578 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.79326 0.00000
|
||
|
10 7PY -0.61500 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.77012 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.74635 0.00000
|
||
|
13 8PY 2.19114 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.61612 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.18839 0.00000
|
||
|
16 9PY 0.35695 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.07005 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.07900 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.05967 0.00000
|
||
|
20 10D-1 -0.20624 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.16803 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.14773 0.00000 0.00000 -0.43062
|
||
|
23 11D 0 0.00000 0.00000 0.36172 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.43911 0.00000
|
||
|
25 11D-1 -0.58917 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.15061 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.13387 0.00000 0.00000 -0.45617
|
||
|
28 12D 0 0.00000 0.00000 -0.17647 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.25959 0.00000
|
||
|
30 12D-1 -1.11307 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.78610 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.13555 0.00000 0.00000 -0.91451
|
||
|
33 13F 0 0.00000 0.00000 -0.06555 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.06307 0.00000
|
||
|
35 13F-1 0.08614 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.01349 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.16523 0.00000 0.00000 -0.07859
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.06165 0.00000
|
||
|
39 13F-3 -0.12062 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.28958 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.06251 0.00000
|
||
|
42 14F-1 0.55739 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.58051 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.21582 0.00000 0.00000 0.68680
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.89153 0.00000
|
||
|
46 14F-3 -0.14902 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.19682 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.09230 0.00000
|
||
|
49 15G-1 -0.15302 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.56922 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.78106 0.00000 0.00000 0.11296
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.85903 0.00000
|
||
|
53 15G-3 0.83515 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.62059 0.00000 0.00000
|
||
|
55 15G-4 0.00000 -0.12987 0.00000 0.00000 0.95861
|
||
|
56 2 H 1S 0.10980 0.00000 0.13268 0.00000 0.00000
|
||
|
57 2S -0.75971 0.00000 -0.79342 0.00000 0.00000
|
||
|
58 3S -1.34765 0.00000 -0.72800 0.00000 0.00000
|
||
|
59 4S -0.18811 0.00000 -0.16881 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.02563 0.00000 0.06907 -0.12731
|
||
|
61 5PY -0.01779 0.00000 0.00856 0.00000 0.00000
|
||
|
62 5PZ -0.04012 0.00000 -0.04277 0.00000 0.00000
|
||
|
63 6PX 0.00000 -0.21825 0.00000 -0.69780 0.69604
|
||
|
64 6PY 0.41082 0.00000 0.18349 0.00000 0.00000
|
||
|
65 6PZ 0.30844 0.00000 0.36090 0.00000 0.00000
|
||
|
66 7PX 0.00000 -0.07993 0.00000 -0.47688 0.57330
|
||
|
67 7PY 0.42794 0.00000 0.11212 0.00000 0.00000
|
||
|
68 7PZ 0.23631 0.00000 0.03138 0.00000 0.00000
|
||
|
69 8D 0 0.01070 0.00000 0.06355 0.00000 0.00000
|
||
|
70 8D+1 0.00000 -0.04260 0.00000 -0.06233 -0.06628
|
||
|
71 8D-1 0.06828 0.00000 -0.00279 0.00000 0.00000
|
||
|
72 8D+2 -0.01390 0.00000 0.01497 0.00000 0.00000
|
||
|
73 8D-2 0.00000 -0.06002 0.00000 0.05054 0.01800
|
||
|
74 9D 0 0.13466 0.00000 0.01355 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.15380 0.00000 -0.13409 0.27374
|
||
|
76 9D-1 -0.33048 0.00000 -0.32754 0.00000 0.00000
|
||
|
77 9D+2 0.15806 0.00000 0.06275 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.25015 0.00000 0.45819 -0.46880
|
||
|
79 10F 0 -0.07620 0.00000 0.03115 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.02038 0.00000 -0.09998 -0.24372
|
||
|
81 10F-1 -0.07515 0.00000 -0.18462 0.00000 0.00000
|
||
|
82 10F+2 0.07098 0.00000 -0.22149 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.18718 0.00000 0.22018 -0.02615
|
||
|
84 10F+3 0.00000 -0.18532 0.00000 0.28797 -0.03402
|
||
|
85 10F-3 0.21429 0.00000 0.07018 0.00000 0.00000
|
||
|
86 3 H 1S -0.10980 0.00000 0.13268 0.00000 0.00000
|
||
|
87 2S 0.75971 0.00000 -0.79342 0.00000 0.00000
|
||
|
88 3S 1.34765 0.00000 -0.72800 0.00000 0.00000
|
||
|
89 4S 0.18811 0.00000 -0.16881 0.00000 0.00000
|
||
|
90 5PX 0.00000 -0.02563 0.00000 0.06907 0.12731
|
||
|
91 5PY -0.01779 0.00000 -0.00856 0.00000 0.00000
|
||
|
92 5PZ 0.04012 0.00000 -0.04277 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.21825 0.00000 -0.69780 -0.69604
|
||
|
94 6PY 0.41082 0.00000 -0.18349 0.00000 0.00000
|
||
|
95 6PZ -0.30844 0.00000 0.36090 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.07993 0.00000 -0.47688 -0.57330
|
||
|
97 7PY 0.42794 0.00000 -0.11212 0.00000 0.00000
|
||
|
98 7PZ -0.23631 0.00000 0.03138 0.00000 0.00000
|
||
|
99 8D 0 -0.01070 0.00000 0.06355 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.04260 0.00000 -0.06233 0.06628
|
||
|
101 8D-1 0.06828 0.00000 0.00279 0.00000 0.00000
|
||
|
102 8D+2 0.01390 0.00000 0.01497 0.00000 0.00000
|
||
|
103 8D-2 0.00000 -0.06002 0.00000 -0.05054 0.01800
|
||
|
104 9D 0 -0.13466 0.00000 0.01355 0.00000 0.00000
|
||
|
105 9D+1 0.00000 -0.15380 0.00000 -0.13409 -0.27374
|
||
|
106 9D-1 -0.33048 0.00000 0.32754 0.00000 0.00000
|
||
|
107 9D+2 -0.15806 0.00000 0.06275 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.25015 0.00000 -0.45819 -0.46880
|
||
|
109 10F 0 0.07620 0.00000 0.03115 0.00000 0.00000
|
||
|
110 10F+1 0.00000 -0.02038 0.00000 -0.09998 0.24372
|
||
|
111 10F-1 -0.07515 0.00000 0.18462 0.00000 0.00000
|
||
|
112 10F+2 -0.07098 0.00000 -0.22149 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.18718 0.00000 -0.22018 -0.02615
|
||
|
114 10F+3 0.00000 0.18532 0.00000 0.28797 0.03402
|
||
|
115 10F-3 0.21429 0.00000 -0.07018 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
(B2)--V (A1)--V (B1)--V (B1)--V (A2)--V
|
||
|
Eigenvalues -- 5.64222 5.68372 5.95065 6.00542 6.00921
|
||
|
1 1 C 1S 0.00000 -0.02256 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.04339 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.35520 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 3.06520 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.74412 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.13974 -0.83995 0.00000
|
||
|
7 6PY 0.35752 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.82537 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.06118 1.05771 0.00000
|
||
|
10 7PY -1.51725 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.01532 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.54349 0.29913 0.00000
|
||
|
13 8PY 6.23212 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.68321 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.05946 0.25646 0.00000
|
||
|
16 9PY 0.77602 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.35600 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.05208 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.73155 -0.12155 0.00000
|
||
|
20 10D-1 -0.20757 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.14330 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.47243
|
||
|
23 11D 0 0.00000 -0.97117 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.43156 -0.00024 0.00000
|
||
|
25 11D-1 0.51366 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -1.02485 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.41999
|
||
|
28 12D 0 0.00000 -0.53145 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.34723 -0.24925 0.00000
|
||
|
30 12D-1 -1.21541 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.81967 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.57085
|
||
|
33 13F 0 0.00000 -0.26509 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.02570 0.46653 0.00000
|
||
|
35 13F-1 0.18955 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.12092 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.75388
|
||
|
38 13F+3 0.00000 0.00000 0.40462 0.55465 0.00000
|
||
|
39 13F-3 0.08882 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.31433 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.05218 -0.37137 0.00000
|
||
|
42 14F-1 -1.29794 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.14989 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.18099
|
||
|
45 14F+3 0.00000 0.00000 0.20656 -1.02029 0.00000
|
||
|
46 14F-3 -1.10207 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.43926 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00518 0.05762 0.00000
|
||
|
49 15G-1 0.89006 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.58682 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.32743
|
||
|
52 15G+3 0.00000 0.00000 -0.49536 0.23915 0.00000
|
||
|
53 15G-3 0.15022 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.62802 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.27539
|
||
|
56 2 H 1S 0.21045 -0.08746 0.00000 0.00000 0.00000
|
||
|
57 2S -1.38293 -0.69971 0.00000 0.00000 0.00000
|
||
|
58 3S -3.17768 -1.57560 0.00000 0.00000 0.00000
|
||
|
59 4S -0.44694 -0.05828 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 -0.11168 -0.06589 -0.09405
|
||
|
61 5PY 0.04588 -0.00060 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.08498 0.15698 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.43202 -0.33825 -0.46419
|
||
|
64 6PY -0.24023 0.41131 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.70521 -0.94388 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.10650 -0.47200 -0.74860
|
||
|
67 7PY 0.76826 0.16990 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.78454 -0.52268 0.00000 0.00000 0.00000
|
||
|
69 8D 0 -0.04702 0.04006 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 -0.05336 -0.09598 -0.02434
|
||
|
71 8D-1 0.05742 0.02571 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.06646 -0.02925 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.12866 0.03035 0.13967
|
||
|
74 9D 0 -0.33368 -0.31077 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.07514 -0.24871 -0.05393
|
||
|
76 9D-1 0.31217 0.53477 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.52653 0.01352 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 -0.29733 0.26332 0.62106
|
||
|
79 10F 0 -0.10677 0.20312 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.15061 -0.26537 0.23260
|
||
|
81 10F-1 0.24378 0.19793 0.00000 0.00000 0.00000
|
||
|
82 10F+2 -0.12817 0.10835 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.20733 0.13014 0.22577
|
||
|
84 10F+3 0.00000 0.00000 0.09234 -0.02000 0.26218
|
||
|
85 10F-3 0.08421 0.13298 0.00000 0.00000 0.00000
|
||
|
86 3 H 1S -0.21045 -0.08746 0.00000 0.00000 0.00000
|
||
|
87 2S 1.38293 -0.69971 0.00000 0.00000 0.00000
|
||
|
88 3S 3.17768 -1.57560 0.00000 0.00000 0.00000
|
||
|
89 4S 0.44694 -0.05828 0.00000 0.00000 0.00000
|
||
|
90 5PX 0.00000 0.00000 -0.11168 -0.06589 0.09405
|
||
|
91 5PY 0.04588 0.00060 0.00000 0.00000 0.00000
|
||
|
92 5PZ 0.08498 0.15698 0.00000 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.43202 -0.33825 0.46419
|
||
|
94 6PY -0.24023 -0.41131 0.00000 0.00000 0.00000
|
||
|
95 6PZ 0.70521 -0.94388 0.00000 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.10650 -0.47200 0.74860
|
||
|
97 7PY 0.76826 -0.16990 0.00000 0.00000 0.00000
|
||
|
98 7PZ 0.78454 -0.52268 0.00000 0.00000 0.00000
|
||
|
99 8D 0 0.04702 0.04006 0.00000 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 -0.05336 -0.09598 0.02434
|
||
|
101 8D-1 0.05742 -0.02571 0.00000 0.00000 0.00000
|
||
|
102 8D+2 -0.06646 -0.02925 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 -0.12866 -0.03035 0.13967
|
||
|
104 9D 0 0.33368 -0.31077 0.00000 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.07514 -0.24871 0.05393
|
||
|
106 9D-1 0.31217 -0.53477 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.52653 0.01352 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.29733 -0.26332 0.62106
|
||
|
109 10F 0 0.10677 0.20312 0.00000 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.15061 -0.26537 -0.23260
|
||
|
111 10F-1 0.24378 -0.19793 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.12817 0.10835 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 -0.20733 -0.13014 0.22577
|
||
|
114 10F+3 0.00000 0.00000 0.09234 -0.02000 -0.26218
|
||
|
115 10F-3 0.08421 -0.13298 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 6.03178 6.06620 6.07134 6.18797 6.19452
|
||
|
1 1 C 1S 0.00000 0.00000 0.00087 0.00000 0.01135
|
||
|
2 2S 0.00000 0.00000 0.05512 0.00000 0.02962
|
||
|
3 3S 0.00000 0.00000 -0.31337 0.00000 0.02725
|
||
|
4 4S 0.00000 0.00000 2.75391 0.00000 0.14348
|
||
|
5 5S 0.00000 0.00000 0.23142 0.00000 -0.05506
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.33142 0.00000
|
||
|
7 6PY 0.28414 -0.53111 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.36588 0.00000 -0.25245
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.47819 0.00000
|
||
|
10 7PY -0.67744 0.86339 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.55998 0.00000 0.28946
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.13161 0.00000
|
||
|
13 8PY 5.66514 0.32726 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.14794 0.00000 -0.16487
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.11126 0.00000
|
||
|
16 9PY 0.40721 0.48629 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.06434 0.00000 0.11024
|
||
|
18 10D 0 0.00000 0.00000 0.84038 0.00000 -0.07122
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.17732 0.00000
|
||
|
20 10D-1 0.17594 -0.09530 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.17889 0.00000 0.27540
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.75285 0.00000 -0.10683
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.07859 0.00000
|
||
|
25 11D-1 -1.14603 -0.12392 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.49759 0.00000 -0.29240
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.34982 0.00000 -0.12333
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.16616 0.00000
|
||
|
30 12D-1 -1.47381 -0.32406 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.26674 0.00000 0.01782
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.02863 0.00000 -0.74762
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.95158 0.00000
|
||
|
35 13F-1 -0.67278 -0.13506 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.14768 0.00000 0.74798
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.44646 0.00000
|
||
|
39 13F-3 -0.26181 0.67061 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.31806 0.00000 0.53122
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.52791 0.00000
|
||
|
42 14F-1 0.41388 0.10028 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.58843 0.00000 -0.25912
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.42194 0.00000
|
||
|
46 14F-3 -0.57653 -0.84697 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.25392 0.00000 -0.03027
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.02976 0.00000
|
||
|
49 15G-1 0.29691 0.06795 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 -0.50829 0.00000 0.07878
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 -0.29757 0.00000
|
||
|
53 15G-3 0.36718 0.23866 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.09795 0.00000 -0.15105
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.07256 -0.12078 -0.11670 0.00000 -0.03271
|
||
|
57 2S -1.22100 -0.43260 -0.66602 0.00000 -0.12561
|
||
|
58 3S -3.70646 -0.38102 -1.16799 0.00000 -0.03997
|
||
|
59 4S -0.05975 -0.20242 0.04702 0.00000 0.04796
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.02207 0.00000
|
||
|
61 5PY -0.06658 0.03132 -0.14200 0.00000 -0.04753
|
||
|
62 5PZ 0.11524 -0.04178 -0.08431 0.00000 -0.02286
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.15900 0.00000
|
||
|
64 6PY 0.64473 0.23302 0.76421 0.00000 0.12101
|
||
|
65 6PZ -0.34005 -0.10277 0.12701 0.00000 -0.01326
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.20876 0.00000
|
||
|
67 7PY 1.20309 -0.04688 0.39618 0.00000 -0.07598
|
||
|
68 7PZ -0.08794 0.01247 0.04274 0.00000 -0.08723
|
||
|
69 8D 0 0.10724 -0.06243 -0.04336 0.00000 0.01623
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.01167 0.00000
|
||
|
71 8D-1 -0.06586 -0.00151 0.09240 0.00000 0.07785
|
||
|
72 8D+2 0.13568 0.04327 -0.00250 0.00000 -0.01596
|
||
|
73 8D-2 0.00000 0.00000 0.00000 -0.06884 0.00000
|
||
|
74 9D 0 0.00270 -0.08914 0.21700 0.00000 0.06744
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.02534 0.00000
|
||
|
76 9D-1 -0.00937 0.00316 -0.05184 0.00000 0.04564
|
||
|
77 9D+2 0.02620 0.13242 0.20200 0.00000 -0.09434
|
||
|
78 9D-2 0.00000 0.00000 0.00000 -0.16917 0.00000
|
||
|
79 10F 0 -0.16303 -0.32895 0.21579 0.00000 0.14547
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.01028 0.00000
|
||
|
81 10F-1 -0.26302 -0.03403 0.15661 0.00000 -0.06508
|
||
|
82 10F+2 -0.06263 0.31663 0.01469 0.00000 0.12076
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.09215 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 -0.19110 0.00000
|
||
|
85 10F-3 -0.15704 -0.11012 -0.14108 0.00000 0.05666
|
||
|
86 3 H 1S -0.07256 0.12078 -0.11670 0.00000 -0.03271
|
||
|
87 2S 1.22100 0.43260 -0.66602 0.00000 -0.12561
|
||
|
88 3S 3.70646 0.38102 -1.16799 0.00000 -0.03997
|
||
|
89 4S 0.05975 0.20242 0.04702 0.00000 0.04796
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.02207 0.00000
|
||
|
91 5PY -0.06658 0.03132 0.14200 0.00000 0.04753
|
||
|
92 5PZ -0.11524 0.04178 -0.08431 0.00000 -0.02286
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.15900 0.00000
|
||
|
94 6PY 0.64473 0.23302 -0.76421 0.00000 -0.12101
|
||
|
95 6PZ 0.34005 0.10277 0.12701 0.00000 -0.01326
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.20876 0.00000
|
||
|
97 7PY 1.20309 -0.04688 -0.39618 0.00000 0.07598
|
||
|
98 7PZ 0.08794 -0.01247 0.04274 0.00000 -0.08723
|
||
|
99 8D 0 -0.10724 0.06243 -0.04336 0.00000 0.01623
|
||
|
100 8D+1 0.00000 0.00000 0.00000 -0.01167 0.00000
|
||
|
101 8D-1 -0.06586 -0.00151 -0.09240 0.00000 -0.07785
|
||
|
102 8D+2 -0.13568 -0.04327 -0.00250 0.00000 -0.01596
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.06884 0.00000
|
||
|
104 9D 0 -0.00270 0.08914 0.21700 0.00000 0.06744
|
||
|
105 9D+1 0.00000 0.00000 0.00000 -0.02534 0.00000
|
||
|
106 9D-1 -0.00937 0.00316 0.05184 0.00000 -0.04564
|
||
|
107 9D+2 -0.02620 -0.13242 0.20200 0.00000 -0.09434
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.16917 0.00000
|
||
|
109 10F 0 0.16303 0.32895 0.21579 0.00000 0.14547
|
||
|
110 10F+1 0.00000 0.00000 0.00000 -0.01028 0.00000
|
||
|
111 10F-1 -0.26302 -0.03403 -0.15661 0.00000 0.06508
|
||
|
112 10F+2 0.06263 -0.31663 0.01469 0.00000 0.12076
|
||
|
113 10F-2 0.00000 0.00000 0.00000 -0.09215 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.00000 -0.19110 0.00000
|
||
|
115 10F-3 -0.15704 -0.11012 0.14108 0.00000 -0.05666
|
||
|
76 77 78 79 80
|
||
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 6.33173 6.34216 6.35239 6.44243 6.47462
|
||
|
1 1 C 1S -0.01813 0.00000 0.00000 0.00000 -0.03391
|
||
|
2 2S -0.06426 0.00000 0.00000 0.00000 0.10500
|
||
|
3 3S -0.00105 0.00000 0.00000 0.00000 0.51097
|
||
|
4 4S 0.18242 0.00000 0.00000 0.00000 3.88568
|
||
|
5 5S 0.00482 0.00000 0.00000 0.00000 0.30166
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.02747 0.00000
|
||
|
7 6PY 0.00000 -0.16762 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.02132 0.00000 0.00000 0.00000 -0.14392
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00901 0.00000
|
||
|
10 7PY 0.00000 -0.20117 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.08711 0.00000 0.00000 0.00000 -0.09147
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.07130 0.00000
|
||
|
13 8PY 0.00000 0.38333 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.48825 0.00000 0.00000 0.00000 -0.13393
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.01285 0.00000
|
||
|
16 9PY 0.00000 0.32011 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00632 0.00000 0.00000 0.00000 -0.05120
|
||
|
18 10D 0 0.37715 0.00000 0.00000 0.00000 -0.22149
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.73150 0.00000
|
||
|
20 10D-1 0.00000 -0.25216 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.73555 0.00000 0.00000 0.00000 -0.16486
|
||
|
22 10D-2 0.00000 0.00000 -0.24825 0.00000 0.00000
|
||
|
23 11D 0 -0.37399 0.00000 0.00000 0.00000 -0.49617
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.60916 0.00000
|
||
|
25 11D-1 0.00000 0.26526 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.79737 0.00000 0.00000 0.00000 -0.75762
|
||
|
27 11D-2 0.00000 0.00000 -0.07585 0.00000 0.00000
|
||
|
28 12D 0 0.01908 0.00000 0.00000 0.00000 -0.18564
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.17959 0.00000
|
||
|
30 12D-1 0.00000 -0.38225 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.10736 0.00000 0.00000 0.00000 -0.10596
|
||
|
32 12D-2 0.00000 0.00000 -0.28517 0.00000 0.00000
|
||
|
33 13F 0 -0.17096 0.00000 0.00000 0.00000 0.57860
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.09161 0.00000
|
||
|
35 13F-1 0.00000 -0.29493 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.20049 0.00000 0.00000 0.00000 0.71165
|
||
|
37 13F-2 0.00000 0.00000 -0.30178 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.20674 0.00000
|
||
|
39 13F-3 0.00000 0.58116 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.17013 0.00000 0.00000 0.00000 -0.70680
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.18734 0.00000
|
||
|
42 14F-1 0.00000 0.17211 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.66989 0.00000 0.00000 0.00000 -0.83016
|
||
|
44 14F-2 0.00000 0.00000 0.32947 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.03770 0.00000
|
||
|
46 14F-3 0.00000 -0.47255 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.04740 0.00000 0.00000 0.00000 0.52356
|
||
|
48 15G+1 0.00000 0.00000 0.00000 -0.34704 0.00000
|
||
|
49 15G-1 0.00000 -0.29347 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.24952 0.00000 0.00000 0.00000 0.34384
|
||
|
51 15G-2 0.00000 0.00000 -0.40660 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 -0.09800 0.00000
|
||
|
53 15G-3 0.00000 0.41412 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.09880 0.00000 0.00000 0.00000 0.09967
|
||
|
55 15G-4 0.00000 0.00000 0.39945 0.00000 0.00000
|
||
|
56 2 H 1S 0.03233 0.02022 0.00000 0.00000 -0.12774
|
||
|
57 2S 0.66472 -0.20216 0.00000 0.00000 0.52656
|
||
|
58 3S -0.37950 -0.15862 0.00000 0.00000 -2.46223
|
||
|
59 4S -0.00579 -0.19110 0.00000 0.00000 0.05792
|
||
|
60 5PX 0.00000 0.00000 -0.06221 -0.03917 0.00000
|
||
|
61 5PY -0.07825 0.04170 0.00000 0.00000 -0.29004
|
||
|
62 5PZ 0.01946 -0.06319 0.00000 0.00000 0.17129
|
||
|
63 6PX 0.00000 0.00000 0.25090 0.02141 0.00000
|
||
|
64 6PY -0.19262 -0.11276 0.00000 0.00000 0.59183
|
||
|
65 6PZ -0.10162 0.09009 0.00000 0.00000 -0.84031
|
||
|
66 7PX 0.00000 0.00000 0.16892 -0.02693 0.00000
|
||
|
67 7PY 0.16918 -0.03126 0.00000 0.00000 0.97362
|
||
|
68 7PZ -0.28937 0.06158 0.00000 0.00000 -0.67926
|
||
|
69 8D 0 -0.06429 -0.00909 0.00000 0.00000 -0.08218
|
||
|
70 8D+1 0.00000 0.00000 0.00177 0.02699 0.00000
|
||
|
71 8D-1 -0.07852 -0.01842 0.00000 0.00000 -0.06517
|
||
|
72 8D+2 -0.10561 -0.00875 0.00000 0.00000 -0.03936
|
||
|
73 8D-2 0.00000 0.00000 0.00874 0.00256 0.00000
|
||
|
74 9D 0 -0.06323 -0.15229 0.00000 0.00000 -0.19686
|
||
|
75 9D+1 0.00000 0.00000 -0.01366 0.01353 0.00000
|
||
|
76 9D-1 0.21093 -0.11421 0.00000 0.00000 0.63200
|
||
|
77 9D+2 0.02540 -0.00231 0.00000 0.00000 0.39028
|
||
|
78 9D-2 0.00000 0.00000 -0.17060 0.07738 0.00000
|
||
|
79 10F 0 -0.39284 0.20270 0.00000 0.00000 0.15080
|
||
|
80 10F+1 0.00000 0.00000 0.49721 -0.48198 0.00000
|
||
|
81 10F-1 0.00943 0.15952 0.00000 0.00000 0.34321
|
||
|
82 10F+2 0.09532 -0.45827 0.00000 0.00000 -0.10582
|
||
|
83 10F-2 0.00000 0.00000 0.23926 -0.29228 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.31922 0.15605 0.00000
|
||
|
85 10F-3 0.31150 -0.15951 0.00000 0.00000 -0.08613
|
||
|
86 3 H 1S 0.03233 -0.02022 0.00000 0.00000 -0.12774
|
||
|
87 2S 0.66472 0.20216 0.00000 0.00000 0.52656
|
||
|
88 3S -0.37950 0.15862 0.00000 0.00000 -2.46223
|
||
|
89 4S -0.00579 0.19110 0.00000 0.00000 0.05792
|
||
|
90 5PX 0.00000 0.00000 0.06221 -0.03917 0.00000
|
||
|
91 5PY 0.07825 0.04170 0.00000 0.00000 0.29004
|
||
|
92 5PZ 0.01946 0.06319 0.00000 0.00000 0.17129
|
||
|
93 6PX 0.00000 0.00000 -0.25090 0.02141 0.00000
|
||
|
94 6PY 0.19262 -0.11276 0.00000 0.00000 -0.59183
|
||
|
95 6PZ -0.10162 -0.09009 0.00000 0.00000 -0.84031
|
||
|
96 7PX 0.00000 0.00000 -0.16892 -0.02693 0.00000
|
||
|
97 7PY -0.16918 -0.03126 0.00000 0.00000 -0.97362
|
||
|
98 7PZ -0.28937 -0.06158 0.00000 0.00000 -0.67926
|
||
|
99 8D 0 -0.06429 0.00909 0.00000 0.00000 -0.08218
|
||
|
100 8D+1 0.00000 0.00000 -0.00177 0.02699 0.00000
|
||
|
101 8D-1 0.07852 -0.01842 0.00000 0.00000 0.06517
|
||
|
102 8D+2 -0.10561 0.00875 0.00000 0.00000 -0.03936
|
||
|
103 8D-2 0.00000 0.00000 0.00874 -0.00256 0.00000
|
||
|
104 9D 0 -0.06323 0.15229 0.00000 0.00000 -0.19686
|
||
|
105 9D+1 0.00000 0.00000 0.01366 0.01353 0.00000
|
||
|
106 9D-1 -0.21093 -0.11421 0.00000 0.00000 -0.63200
|
||
|
107 9D+2 0.02540 0.00231 0.00000 0.00000 0.39028
|
||
|
108 9D-2 0.00000 0.00000 -0.17060 -0.07738 0.00000
|
||
|
109 10F 0 -0.39284 -0.20270 0.00000 0.00000 0.15080
|
||
|
110 10F+1 0.00000 0.00000 -0.49721 -0.48198 0.00000
|
||
|
111 10F-1 -0.00943 0.15952 0.00000 0.00000 -0.34321
|
||
|
112 10F+2 0.09532 0.45827 0.00000 0.00000 -0.10582
|
||
|
113 10F-2 0.00000 0.00000 0.23926 0.29228 0.00000
|
||
|
114 10F+3 0.00000 0.00000 0.31922 0.15605 0.00000
|
||
|
115 10F-3 -0.31150 -0.15951 0.00000 0.00000 0.08613
|
||
|
81 82 83 84 85
|
||
|
(A1)--V (B2)--V (B1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 6.65149 6.71893 6.74916 6.92814 6.94748
|
||
|
1 1 C 1S -0.01276 0.00000 0.00000 0.02419 0.00000
|
||
|
2 2S 0.14231 0.00000 0.00000 -0.09197 0.00000
|
||
|
3 3S -0.19297 0.00000 0.00000 -0.60356 0.00000
|
||
|
4 4S 5.41795 0.00000 0.00000 0.60048 0.00000
|
||
|
5 5S 0.74585 0.00000 0.00000 0.34075 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.35751 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.58329 0.00000 0.00000 -0.70054
|
||
|
8 6PZ 0.08056 0.00000 0.00000 0.54755 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.46916 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.05579 0.00000 0.00000 2.66100
|
||
|
11 7PZ -0.47999 0.00000 0.00000 -0.66022 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.21323 0.00000 0.00000
|
||
|
13 8PY 0.00000 3.74432 0.00000 0.00000 1.71685
|
||
|
14 8PZ -1.34500 0.00000 0.00000 -1.72234 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.01108 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.26743 0.00000 0.00000 0.10573
|
||
|
17 9PZ -0.09298 0.00000 0.00000 -0.02564 0.00000
|
||
|
18 10D 0 -0.03822 0.00000 0.00000 -0.98270 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.83411 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.96533 0.00000 0.00000 0.26130
|
||
|
21 10D+2 0.39115 0.00000 0.00000 -0.09005 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.63567 0.00000 0.00000 1.94865 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.99577 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -1.87220 0.00000 0.00000 -1.62158
|
||
|
26 11D+2 -1.68609 0.00000 0.00000 0.92257 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.22554 0.00000 0.00000 0.19697 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.07271 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -1.04353 0.00000 0.00000 -0.10719
|
||
|
31 12D+2 -0.54997 0.00000 0.00000 0.09520 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.59863 0.00000 0.00000 -0.11894 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.29194 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.05975 0.00000 0.00000 0.26542
|
||
|
36 13F+2 0.31450 0.00000 0.00000 -0.04589 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.19280 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.22918 0.00000 0.00000 -0.56352
|
||
|
40 14F 0 0.16110 0.00000 0.00000 0.25975 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.05061 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.35424 0.00000 0.00000 0.03603
|
||
|
43 14F+2 0.30958 0.00000 0.00000 0.62435 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.89001 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.70400 0.00000 0.00000 -0.07898
|
||
|
47 15G 0 -0.26947 0.00000 0.00000 -0.60618 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.34532 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.22503 0.00000 0.00000 0.27012
|
||
|
50 15G+2 0.07140 0.00000 0.00000 -0.82583 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.61447 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.56606 0.00000 0.00000 0.62343
|
||
|
54 15G+4 0.53851 0.00000 0.00000 -0.36775 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.16901 0.27935 0.00000 -0.07652 -0.36800
|
||
|
57 2S -0.90604 -1.61299 0.00000 0.22459 -0.53980
|
||
|
58 3S -2.71042 -1.70918 0.00000 -0.43184 -2.22120
|
||
|
59 4S 0.02618 -0.16457 0.00000 -0.04948 0.23177
|
||
|
60 5PX 0.00000 0.00000 0.05131 0.00000 0.00000
|
||
|
61 5PY -0.30422 0.21727 0.00000 -0.11499 -0.48278
|
||
|
62 5PZ 0.06527 -0.09258 0.00000 -0.15580 0.21361
|
||
|
63 6PX 0.00000 0.00000 -0.77036 0.00000 0.00000
|
||
|
64 6PY 1.21853 0.31412 0.00000 0.27375 1.67575
|
||
|
65 6PZ -0.54804 0.22090 0.00000 1.15754 -0.47816
|
||
|
66 7PX 0.00000 0.00000 -0.48039 0.00000 0.00000
|
||
|
67 7PY 0.81727 0.59232 0.00000 0.39614 0.66160
|
||
|
68 7PZ -0.43615 0.13616 0.00000 0.52567 -0.22381
|
||
|
69 8D 0 0.02959 0.02351 0.00000 -0.15184 -0.02416
|
||
|
70 8D+1 0.00000 0.00000 -0.01544 0.00000 0.00000
|
||
|
71 8D-1 0.11798 0.21293 0.00000 0.02625 0.04804
|
||
|
72 8D+2 0.04071 0.20804 0.00000 -0.11028 0.03192
|
||
|
73 8D-2 0.00000 0.00000 -0.14718 0.00000 0.00000
|
||
|
74 9D 0 0.01252 0.15151 0.00000 0.70798 0.36782
|
||
|
75 9D+1 0.00000 0.00000 -0.28007 0.00000 0.00000
|
||
|
76 9D-1 0.33458 -0.48445 0.00000 -0.79062 0.32510
|
||
|
77 9D+2 0.33866 -0.04003 0.00000 0.33793 0.64885
|
||
|
78 9D-2 0.00000 0.00000 0.65962 0.00000 0.00000
|
||
|
79 10F 0 -0.03852 0.18013 0.00000 -0.10020 0.19426
|
||
|
80 10F+1 0.00000 0.00000 0.13137 0.00000 0.00000
|
||
|
81 10F-1 -0.12500 -0.02017 0.00000 -0.08285 0.03064
|
||
|
82 10F+2 0.53728 0.11647 0.00000 -0.17564 0.10186
|
||
|
83 10F-2 0.00000 0.00000 0.23753 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.22004 0.00000 0.00000
|
||
|
85 10F-3 0.05568 -0.19057 0.00000 0.08973 -0.40240
|
||
|
86 3 H 1S -0.16901 -0.27935 0.00000 -0.07652 0.36800
|
||
|
87 2S -0.90604 1.61299 0.00000 0.22459 0.53980
|
||
|
88 3S -2.71042 1.70918 0.00000 -0.43184 2.22120
|
||
|
89 4S 0.02618 0.16457 0.00000 -0.04948 -0.23177
|
||
|
90 5PX 0.00000 0.00000 0.05131 0.00000 0.00000
|
||
|
91 5PY 0.30422 0.21727 0.00000 0.11499 -0.48278
|
||
|
92 5PZ 0.06527 0.09258 0.00000 -0.15580 -0.21361
|
||
|
93 6PX 0.00000 0.00000 -0.77036 0.00000 0.00000
|
||
|
94 6PY -1.21853 0.31412 0.00000 -0.27375 1.67575
|
||
|
95 6PZ -0.54804 -0.22090 0.00000 1.15754 0.47816
|
||
|
96 7PX 0.00000 0.00000 -0.48039 0.00000 0.00000
|
||
|
97 7PY -0.81727 0.59232 0.00000 -0.39614 0.66160
|
||
|
98 7PZ -0.43615 -0.13616 0.00000 0.52567 0.22381
|
||
|
99 8D 0 0.02959 -0.02351 0.00000 -0.15184 0.02416
|
||
|
100 8D+1 0.00000 0.00000 -0.01544 0.00000 0.00000
|
||
|
101 8D-1 -0.11798 0.21293 0.00000 -0.02625 0.04804
|
||
|
102 8D+2 0.04071 -0.20804 0.00000 -0.11028 -0.03192
|
||
|
103 8D-2 0.00000 0.00000 0.14718 0.00000 0.00000
|
||
|
104 9D 0 0.01252 -0.15151 0.00000 0.70798 -0.36782
|
||
|
105 9D+1 0.00000 0.00000 -0.28007 0.00000 0.00000
|
||
|
106 9D-1 -0.33458 -0.48445 0.00000 0.79062 0.32510
|
||
|
107 9D+2 0.33866 0.04003 0.00000 0.33793 -0.64885
|
||
|
108 9D-2 0.00000 0.00000 -0.65962 0.00000 0.00000
|
||
|
109 10F 0 -0.03852 -0.18013 0.00000 -0.10020 -0.19426
|
||
|
110 10F+1 0.00000 0.00000 0.13137 0.00000 0.00000
|
||
|
111 10F-1 0.12500 -0.02017 0.00000 0.08285 0.03064
|
||
|
112 10F+2 0.53728 -0.11647 0.00000 -0.17564 -0.10186
|
||
|
113 10F-2 0.00000 0.00000 -0.23753 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.00000 -0.22004 0.00000 0.00000
|
||
|
115 10F-3 -0.05568 -0.19057 0.00000 -0.08973 -0.40240
|
||
|
86 87 88 89 90
|
||
|
(A2)--V (B1)--V (A1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 7.11850 7.42756 7.64422 7.77073 7.78308
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02813 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.02354 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.66521 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 3.92559 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.52273 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.29969 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.33784
|
||
|
8 6PZ 0.00000 0.00000 0.21479 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.56370 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.35589
|
||
|
11 7PZ 0.00000 0.00000 -0.46942 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.81913 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 3.08400
|
||
|
14 8PZ 0.00000 0.00000 -0.96767 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.01370 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.19682
|
||
|
17 9PZ 0.00000 0.00000 -0.16904 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.02519 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.38590 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.38497
|
||
|
21 10D+2 0.00000 0.00000 0.39909 0.00000 0.00000
|
||
|
22 10D-2 -1.27230 0.00000 0.00000 -0.48167 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.03741 0.00000 0.00000
|
||
|
24 11D+1 0.00000 1.06379 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.90501
|
||
|
26 11D+2 0.00000 0.00000 -1.48676 0.00000 0.00000
|
||
|
27 11D-2 2.69627 0.00000 0.00000 -0.14259 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.11617 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.10145 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.47570
|
||
|
31 12D+2 0.00000 0.00000 -0.44228 0.00000 0.00000
|
||
|
32 12D-2 0.52129 0.00000 0.00000 -0.26807 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.26274 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.43383 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.19698
|
||
|
36 13F+2 0.00000 0.00000 0.18842 0.00000 0.00000
|
||
|
37 13F-2 -0.47155 0.00000 0.00000 0.47700 0.00000
|
||
|
38 13F+3 0.00000 -0.05724 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.34258
|
||
|
40 14F 0 0.00000 0.00000 -0.02969 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.08399 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.46681
|
||
|
43 14F+2 0.00000 0.00000 0.22348 0.00000 0.00000
|
||
|
44 14F-2 -0.74676 0.00000 0.00000 -0.09850 0.00000
|
||
|
45 14F+3 0.00000 0.43724 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.17992
|
||
|
47 15G 0 0.00000 0.00000 -0.05578 0.00000 0.00000
|
||
|
48 15G+1 0.00000 -0.08922 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.80298
|
||
|
50 15G+2 0.00000 0.00000 -0.16903 0.00000 0.00000
|
||
|
51 15G-2 0.14051 0.00000 0.00000 -0.01192 0.00000
|
||
|
52 15G+3 0.00000 -0.75739 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.02320
|
||
|
54 15G+4 0.00000 0.00000 0.76177 0.00000 0.00000
|
||
|
55 15G-4 -0.80137 0.00000 0.00000 0.06187 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.01282 0.00000 -0.05008
|
||
|
57 2S 0.00000 0.00000 -0.84840 0.00000 -0.70681
|
||
|
58 3S 0.00000 0.00000 -1.72995 0.00000 -2.01477
|
||
|
59 4S 0.00000 0.00000 -0.01292 0.00000 0.07504
|
||
|
60 5PX -0.07043 0.00549 0.00000 0.80777 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.09257 0.00000 -0.29791
|
||
|
62 5PZ 0.00000 0.00000 0.42349 0.00000 0.10714
|
||
|
63 6PX -0.92876 0.50319 0.00000 -0.67942 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.70774 0.00000 0.68193
|
||
|
65 6PZ 0.00000 0.00000 -0.71416 0.00000 -0.45020
|
||
|
66 7PX -0.80628 0.38751 0.00000 0.57674 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.54143 0.00000 0.39796
|
||
|
68 7PZ 0.00000 0.00000 -0.05290 0.00000 -0.28755
|
||
|
69 8D 0 0.00000 0.00000 0.10843 0.00000 -0.00985
|
||
|
70 8D+1 0.11389 -0.05934 0.00000 0.08120 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.05285 0.00000 -0.03610
|
||
|
72 8D+2 0.00000 0.00000 0.13312 0.00000 0.24850
|
||
|
73 8D-2 -0.14216 0.08120 0.00000 0.20235 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.26563 0.00000 0.21068
|
||
|
75 9D+1 -0.46757 -0.02492 0.00000 0.10778 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -0.01197 0.00000 0.26299
|
||
|
77 9D+2 0.00000 0.00000 0.30595 0.00000 -0.35827
|
||
|
78 9D-2 1.09856 -0.65666 0.00000 -0.40819 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.52373 0.00000 0.39518
|
||
|
80 10F+1 -0.04148 -0.46893 0.00000 -0.06915 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.23249 0.00000 -0.23070
|
||
|
82 10F+2 0.00000 0.00000 -0.04306 0.00000 0.01985
|
||
|
83 10F-2 0.03280 0.38759 0.00000 -0.22029 0.00000
|
||
|
84 10F+3 0.25410 -0.47602 0.00000 -0.45571 0.00000
|
||
|
85 10F-3 0.00000 0.00000 -0.48380 0.00000 0.60260
|
||
|
86 3 H 1S 0.00000 0.00000 0.01282 0.00000 0.05008
|
||
|
87 2S 0.00000 0.00000 -0.84840 0.00000 0.70681
|
||
|
88 3S 0.00000 0.00000 -1.72995 0.00000 2.01477
|
||
|
89 4S 0.00000 0.00000 -0.01292 0.00000 -0.07504
|
||
|
90 5PX 0.07043 0.00549 0.00000 -0.80777 0.00000
|
||
|
91 5PY 0.00000 0.00000 0.09257 0.00000 -0.29791
|
||
|
92 5PZ 0.00000 0.00000 0.42349 0.00000 -0.10714
|
||
|
93 6PX 0.92876 0.50319 0.00000 0.67942 0.00000
|
||
|
94 6PY 0.00000 0.00000 -0.70774 0.00000 0.68193
|
||
|
95 6PZ 0.00000 0.00000 -0.71416 0.00000 0.45020
|
||
|
96 7PX 0.80628 0.38751 0.00000 -0.57674 0.00000
|
||
|
97 7PY 0.00000 0.00000 -0.54143 0.00000 0.39796
|
||
|
98 7PZ 0.00000 0.00000 -0.05290 0.00000 0.28755
|
||
|
99 8D 0 0.00000 0.00000 0.10843 0.00000 0.00985
|
||
|
100 8D+1 -0.11389 -0.05934 0.00000 -0.08120 0.00000
|
||
|
101 8D-1 0.00000 0.00000 -0.05285 0.00000 -0.03610
|
||
|
102 8D+2 0.00000 0.00000 0.13312 0.00000 -0.24850
|
||
|
103 8D-2 -0.14216 -0.08120 0.00000 0.20235 0.00000
|
||
|
104 9D 0 0.00000 0.00000 -0.26563 0.00000 -0.21068
|
||
|
105 9D+1 0.46757 -0.02492 0.00000 -0.10778 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.01197 0.00000 0.26299
|
||
|
107 9D+2 0.00000 0.00000 0.30595 0.00000 0.35827
|
||
|
108 9D-2 1.09856 0.65666 0.00000 -0.40819 0.00000
|
||
|
109 10F 0 0.00000 0.00000 -0.52373 0.00000 -0.39518
|
||
|
110 10F+1 0.04148 -0.46893 0.00000 0.06915 0.00000
|
||
|
111 10F-1 0.00000 0.00000 -0.23249 0.00000 -0.23070
|
||
|
112 10F+2 0.00000 0.00000 -0.04306 0.00000 -0.01985
|
||
|
113 10F-2 0.03280 -0.38759 0.00000 -0.22029 0.00000
|
||
|
114 10F+3 -0.25410 -0.47602 0.00000 0.45571 0.00000
|
||
|
115 10F-3 0.00000 0.00000 0.48380 0.00000 0.60260
|
||
|
91 92 93 94 95
|
||
|
(A1)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 7.83135 7.87929 7.93810 7.95304 8.01175
|
||
|
1 1 C 1S 0.00058 0.00000 0.00000 0.00000 -0.03569
|
||
|
2 2S -0.01734 0.00000 0.00000 0.00000 0.19360
|
||
|
3 3S -0.54888 0.00000 0.00000 0.00000 1.81120
|
||
|
4 4S 1.39260 0.00000 0.00000 0.00000 1.79823
|
||
|
5 5S 0.39118 0.00000 0.00000 0.00000 1.36487
|
||
|
6 6PX 0.00000 0.22488 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.01957 0.00000
|
||
|
8 6PZ -0.33369 0.00000 0.00000 0.00000 -0.00330
|
||
|
9 7PX 0.00000 -0.63084 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.48190 0.00000
|
||
|
11 7PZ 0.86275 0.00000 0.00000 0.00000 -0.64895
|
||
|
12 8PX 0.00000 -0.13084 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.87236 0.00000
|
||
|
14 8PZ 0.48758 0.00000 0.00000 0.00000 -0.63643
|
||
|
15 9PX 0.00000 -0.18674 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.22563 0.00000
|
||
|
17 9PZ 0.19740 0.00000 0.00000 0.00000 -0.27826
|
||
|
18 10D 0 -0.16062 0.00000 0.00000 0.00000 -0.30867
|
||
|
19 10D+1 0.00000 0.17731 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.31835 0.00000
|
||
|
21 10D+2 0.06553 0.00000 0.00000 0.00000 -0.58399
|
||
|
22 10D-2 0.00000 0.00000 -0.03756 0.00000 0.00000
|
||
|
23 11D 0 -0.67930 0.00000 0.00000 0.00000 0.37600
|
||
|
24 11D+1 0.00000 0.00703 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.91560 0.00000
|
||
|
26 11D+2 -0.94767 0.00000 0.00000 0.00000 0.16521
|
||
|
27 11D-2 0.00000 0.00000 1.04257 0.00000 0.00000
|
||
|
28 12D 0 -0.64561 0.00000 0.00000 0.00000 0.16435
|
||
|
29 12D+1 0.00000 0.06928 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.64413 0.00000
|
||
|
31 12D+2 -0.70418 0.00000 0.00000 0.00000 0.01979
|
||
|
32 12D-2 0.00000 0.00000 0.26566 0.00000 0.00000
|
||
|
33 13F 0 -0.17725 0.00000 0.00000 0.00000 0.15598
|
||
|
34 13F+1 0.00000 0.06460 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.59308 0.00000
|
||
|
36 13F+2 -0.26451 0.00000 0.00000 0.00000 0.32919
|
||
|
37 13F-2 0.00000 0.00000 0.02050 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.53399 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.36345 0.00000
|
||
|
40 14F 0 0.02411 0.00000 0.00000 0.00000 -0.24720
|
||
|
41 14F+1 0.00000 0.00812 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.10323 0.00000
|
||
|
43 14F+2 0.06631 0.00000 0.00000 0.00000 -0.18346
|
||
|
44 14F-2 0.00000 0.00000 0.27307 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.19223 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.48378 0.00000
|
||
|
47 15G 0 0.21457 0.00000 0.00000 0.00000 -0.09113
|
||
|
48 15G+1 0.00000 -0.00277 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 -0.06343 0.00000
|
||
|
50 15G+2 0.27508 0.00000 0.00000 0.00000 -0.11117
|
||
|
51 15G-2 0.00000 0.00000 -0.74064 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.02101 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 -0.02119 0.00000
|
||
|
54 15G+4 0.46071 0.00000 0.00000 0.00000 0.31948
|
||
|
55 15G-4 0.00000 0.00000 -0.53806 0.00000 0.00000
|
||
|
56 2 H 1S 0.10841 0.00000 0.00000 0.05840 0.19213
|
||
|
57 2S -0.65816 0.00000 0.00000 -0.64763 0.06762
|
||
|
58 3S -0.53158 0.00000 0.00000 -0.48834 -1.60594
|
||
|
59 4S -0.02917 0.00000 0.00000 0.26481 -0.47754
|
||
|
60 5PX 0.00000 0.87189 0.03535 0.00000 0.00000
|
||
|
61 5PY -0.14972 0.00000 0.00000 0.12497 0.57614
|
||
|
62 5PZ -0.73702 0.00000 0.00000 0.55565 -0.04812
|
||
|
63 6PX 0.00000 -0.81157 -0.31536 0.00000 0.00000
|
||
|
64 6PY 0.21413 0.00000 0.00000 -0.13160 -0.25074
|
||
|
65 6PZ 0.24214 0.00000 0.00000 -0.42676 -0.00617
|
||
|
66 7PX 0.00000 0.55055 -0.32802 0.00000 0.00000
|
||
|
67 7PY -0.33906 0.00000 0.00000 0.00132 1.45132
|
||
|
68 7PZ -1.03951 0.00000 0.00000 0.65792 -0.27053
|
||
|
69 8D 0 0.26369 0.00000 0.00000 -0.18482 -0.13490
|
||
|
70 8D+1 0.00000 -0.25887 0.45133 0.00000 0.00000
|
||
|
71 8D-1 -0.07032 0.00000 0.00000 0.40041 -0.16488
|
||
|
72 8D+2 0.02971 0.00000 0.00000 -0.04509 -0.33767
|
||
|
73 8D-2 0.00000 0.17293 0.00794 0.00000 0.00000
|
||
|
74 9D 0 -0.71553 0.00000 0.00000 0.21762 0.27999
|
||
|
75 9D+1 0.00000 0.24881 -0.83611 0.00000 0.00000
|
||
|
76 9D-1 0.52644 0.00000 0.00000 -0.88583 0.37348
|
||
|
77 9D+2 -0.23686 0.00000 0.00000 -0.15639 0.88735
|
||
|
78 9D-2 0.00000 -0.37086 0.27078 0.00000 0.00000
|
||
|
79 10F 0 -0.09488 0.00000 0.00000 -0.33016 0.08881
|
||
|
80 10F+1 0.00000 0.01710 -0.43114 0.00000 0.00000
|
||
|
81 10F-1 0.60491 0.00000 0.00000 -0.40529 -0.07972
|
||
|
82 10F+2 0.23468 0.00000 0.00000 -0.48651 0.38726
|
||
|
83 10F-2 0.00000 -0.32784 0.74258 0.00000 0.00000
|
||
|
84 10F+3 0.00000 -0.32200 -0.05146 0.00000 0.00000
|
||
|
85 10F-3 -0.00547 0.00000 0.00000 0.05131 -0.50809
|
||
|
86 3 H 1S 0.10841 0.00000 0.00000 -0.05840 0.19213
|
||
|
87 2S -0.65816 0.00000 0.00000 0.64763 0.06762
|
||
|
88 3S -0.53158 0.00000 0.00000 0.48834 -1.60594
|
||
|
89 4S -0.02917 0.00000 0.00000 -0.26481 -0.47754
|
||
|
90 5PX 0.00000 0.87189 -0.03535 0.00000 0.00000
|
||
|
91 5PY 0.14972 0.00000 0.00000 0.12497 -0.57614
|
||
|
92 5PZ -0.73702 0.00000 0.00000 -0.55565 -0.04812
|
||
|
93 6PX 0.00000 -0.81157 0.31536 0.00000 0.00000
|
||
|
94 6PY -0.21413 0.00000 0.00000 -0.13160 0.25074
|
||
|
95 6PZ 0.24214 0.00000 0.00000 0.42676 -0.00617
|
||
|
96 7PX 0.00000 0.55055 0.32802 0.00000 0.00000
|
||
|
97 7PY 0.33906 0.00000 0.00000 0.00132 -1.45132
|
||
|
98 7PZ -1.03951 0.00000 0.00000 -0.65792 -0.27053
|
||
|
99 8D 0 0.26369 0.00000 0.00000 0.18482 -0.13490
|
||
|
100 8D+1 0.00000 -0.25887 -0.45133 0.00000 0.00000
|
||
|
101 8D-1 0.07032 0.00000 0.00000 0.40041 0.16488
|
||
|
102 8D+2 0.02971 0.00000 0.00000 0.04509 -0.33767
|
||
|
103 8D-2 0.00000 -0.17293 0.00794 0.00000 0.00000
|
||
|
104 9D 0 -0.71553 0.00000 0.00000 -0.21762 0.27999
|
||
|
105 9D+1 0.00000 0.24881 0.83611 0.00000 0.00000
|
||
|
106 9D-1 -0.52644 0.00000 0.00000 -0.88583 -0.37348
|
||
|
107 9D+2 -0.23686 0.00000 0.00000 0.15639 0.88735
|
||
|
108 9D-2 0.00000 0.37086 0.27078 0.00000 0.00000
|
||
|
109 10F 0 -0.09488 0.00000 0.00000 0.33016 0.08881
|
||
|
110 10F+1 0.00000 0.01710 0.43114 0.00000 0.00000
|
||
|
111 10F-1 -0.60491 0.00000 0.00000 -0.40529 0.07972
|
||
|
112 10F+2 0.23468 0.00000 0.00000 0.48651 0.38726
|
||
|
113 10F-2 0.00000 0.32784 0.74258 0.00000 0.00000
|
||
|
114 10F+3 0.00000 -0.32200 0.05146 0.00000 0.00000
|
||
|
115 10F-3 0.00547 0.00000 0.00000 0.05131 0.50809
|
||
|
96 97 98 99 100
|
||
|
(B2)--V (A1)--V (A2)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 8.11460 8.43254 8.47074 8.50448 8.52254
|
||
|
1 1 C 1S 0.00000 -0.00211 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.05964 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.75179 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 2.38980 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.75063 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.05284 0.00000
|
||
|
7 6PY 0.02586 0.00000 0.00000 0.00000 -0.16962
|
||
|
8 6PZ 0.00000 -0.01005 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.20552 0.00000
|
||
|
10 7PY -1.26737 0.00000 0.00000 0.00000 1.26022
|
||
|
11 7PZ 0.00000 0.18334 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.19181 0.00000
|
||
|
13 8PY -1.24765 0.00000 0.00000 0.00000 1.96624
|
||
|
14 8PZ 0.00000 -0.70380 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.05667 0.00000
|
||
|
16 9PY -0.37823 0.00000 0.00000 0.00000 0.18002
|
||
|
17 9PZ 0.00000 -0.18073 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.08076 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.08500 0.00000
|
||
|
20 10D-1 0.59926 0.00000 0.00000 0.00000 -0.14983
|
||
|
21 10D+2 0.00000 0.17593 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.20988 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.30683 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.03354 0.00000
|
||
|
25 11D-1 0.07124 0.00000 0.00000 0.00000 -0.89808
|
||
|
26 11D+2 0.00000 -0.47999 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 1.06080 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.11132 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.16461 0.00000
|
||
|
30 12D-1 0.04454 0.00000 0.00000 0.00000 -0.06997
|
||
|
31 12D+2 0.00000 -0.34791 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.25747 0.00000 0.00000
|
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|
33 13F 0 0.00000 0.16544 0.00000 0.00000 0.00000
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||
|
34 13F+1 0.00000 0.00000 0.00000 0.11764 0.00000
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35 13F-1 -0.25489 0.00000 0.00000 0.00000 0.12760
|
||
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36 13F+2 0.00000 0.00192 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.18571 0.00000 0.00000
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||
|
38 13F+3 0.00000 0.00000 0.00000 0.26196 0.00000
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39 13F-3 0.13211 0.00000 0.00000 0.00000 0.13015
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40 14F 0 0.00000 -0.17527 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.27119 0.00000
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42 14F-1 0.59760 0.00000 0.00000 0.00000 -0.21759
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43 14F+2 0.00000 0.00824 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 -0.37836 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 -0.43340 0.00000
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46 14F-3 -0.08884 0.00000 0.00000 0.00000 -0.30624
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47 15G 0 0.00000 0.04099 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.05286 0.00000
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49 15G-1 -0.47947 0.00000 0.00000 0.00000 0.57946
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||
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50 15G+2 0.00000 0.03999 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 -0.38054 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.09847 0.00000
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||
|
53 15G-3 -0.18930 0.00000 0.00000 0.00000 0.17725
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||
|
54 15G+4 0.00000 -0.12836 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 -0.30181 0.00000 0.00000
|
||
|
56 2 H 1S -0.09340 0.10099 0.00000 0.00000 0.16165
|
||
|
57 2S 0.28855 -0.19311 0.00000 0.00000 -0.83018
|
||
|
58 3S 1.54279 -1.23901 0.00000 0.00000 -1.66097
|
||
|
59 4S 0.37020 -0.15740 0.00000 0.00000 -0.17330
|
||
|
60 5PX 0.00000 0.00000 0.35593 0.12316 0.00000
|
||
|
61 5PY -0.45061 0.14050 0.00000 0.00000 0.03540
|
||
|
62 5PZ -0.17733 0.24808 0.00000 0.00000 -0.11504
|
||
|
63 6PX 0.00000 0.00000 -0.68676 -0.28056 0.00000
|
||
|
64 6PY 0.08101 -0.03441 0.00000 0.00000 0.55697
|
||
|
65 6PZ 0.52974 -0.39356 0.00000 0.00000 -0.17121
|
||
|
66 7PX 0.00000 0.00000 -0.28981 0.06395 0.00000
|
||
|
67 7PY -1.10266 0.55854 0.00000 0.00000 0.92566
|
||
|
68 7PZ 0.43745 -0.05206 0.00000 0.00000 -0.43417
|
||
|
69 8D 0 0.44296 0.58177 0.00000 0.00000 0.38920
|
||
|
70 8D+1 0.00000 0.00000 -0.53181 0.77990 0.00000
|
||
|
71 8D-1 0.25897 0.33053 0.00000 0.00000 0.20214
|
||
|
72 8D+2 -0.05279 -0.51161 0.00000 0.00000 -0.60508
|
||
|
73 8D-2 0.00000 0.00000 -0.57628 0.38967 0.00000
|
||
|
74 9D 0 -0.55335 -0.40748 0.00000 0.00000 0.14316
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||
|
75 9D+1 0.00000 0.00000 -0.03737 -0.54848 0.00000
|
||
|
76 9D-1 -0.64559 -0.12126 0.00000 0.00000 0.20839
|
||
|
77 9D+2 -0.35704 0.26861 0.00000 0.00000 0.73605
|
||
|
78 9D-2 0.00000 0.00000 0.70823 -0.28245 0.00000
|
||
|
79 10F 0 -0.41427 -0.03537 0.00000 0.00000 0.28098
|
||
|
80 10F+1 0.00000 0.00000 -0.11076 -0.04449 0.00000
|
||
|
81 10F-1 0.36625 0.11788 0.00000 0.00000 -0.35181
|
||
|
82 10F+2 -0.22354 -0.09673 0.00000 0.00000 0.16081
|
||
|
83 10F-2 0.00000 0.00000 0.33565 0.00529 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.04342 -0.20421 0.00000
|
||
|
85 10F-3 0.22931 0.11720 0.00000 0.00000 -0.13499
|
||
|
86 3 H 1S 0.09340 0.10099 0.00000 0.00000 -0.16165
|
||
|
87 2S -0.28855 -0.19311 0.00000 0.00000 0.83018
|
||
|
88 3S -1.54279 -1.23901 0.00000 0.00000 1.66097
|
||
|
89 4S -0.37020 -0.15740 0.00000 0.00000 0.17330
|
||
|
90 5PX 0.00000 0.00000 -0.35593 0.12316 0.00000
|
||
|
91 5PY -0.45061 -0.14050 0.00000 0.00000 0.03540
|
||
|
92 5PZ 0.17733 0.24808 0.00000 0.00000 0.11504
|
||
|
93 6PX 0.00000 0.00000 0.68676 -0.28056 0.00000
|
||
|
94 6PY 0.08101 0.03441 0.00000 0.00000 0.55697
|
||
|
95 6PZ -0.52974 -0.39356 0.00000 0.00000 0.17121
|
||
|
96 7PX 0.00000 0.00000 0.28981 0.06395 0.00000
|
||
|
97 7PY -1.10266 -0.55854 0.00000 0.00000 0.92566
|
||
|
98 7PZ -0.43745 -0.05206 0.00000 0.00000 0.43417
|
||
|
99 8D 0 -0.44296 0.58177 0.00000 0.00000 -0.38920
|
||
|
100 8D+1 0.00000 0.00000 0.53181 0.77990 0.00000
|
||
|
101 8D-1 0.25897 -0.33053 0.00000 0.00000 0.20214
|
||
|
102 8D+2 0.05279 -0.51161 0.00000 0.00000 0.60508
|
||
|
103 8D-2 0.00000 0.00000 -0.57628 -0.38967 0.00000
|
||
|
104 9D 0 0.55335 -0.40748 0.00000 0.00000 -0.14316
|
||
|
105 9D+1 0.00000 0.00000 0.03737 -0.54848 0.00000
|
||
|
106 9D-1 -0.64559 0.12126 0.00000 0.00000 0.20839
|
||
|
107 9D+2 0.35704 0.26861 0.00000 0.00000 -0.73605
|
||
|
108 9D-2 0.00000 0.00000 0.70823 0.28245 0.00000
|
||
|
109 10F 0 0.41427 -0.03537 0.00000 0.00000 -0.28098
|
||
|
110 10F+1 0.00000 0.00000 0.11076 -0.04449 0.00000
|
||
|
111 10F-1 0.36625 -0.11788 0.00000 0.00000 -0.35181
|
||
|
112 10F+2 0.22354 -0.09673 0.00000 0.00000 -0.16081
|
||
|
113 10F-2 0.00000 0.00000 0.33565 -0.00529 0.00000
|
||
|
114 10F+3 0.00000 0.00000 -0.04342 -0.20421 0.00000
|
||
|
115 10F-3 0.22931 -0.11720 0.00000 0.00000 -0.13499
|
||
|
101 102 103 104 105
|
||
|
(B2)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 8.69003 8.95746 8.98836 9.01217 9.10610
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02654 0.02489
|
||
|
2 2S 0.00000 0.00000 0.00000 0.01771 -0.09774
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.39252 -3.09264
|
||
|
4 4S 0.00000 0.00000 0.00000 4.33023 13.39509
|
||
|
5 5S 0.00000 0.00000 0.00000 1.28828 2.96159
|
||
|
6 6PX 0.00000 -0.35287 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.49902 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.54145 0.16515
|
||
|
9 7PX 0.00000 1.00325 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.63298 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -1.50750 -0.06054
|
||
|
12 8PX 0.00000 1.61430 0.00000 0.00000 0.00000
|
||
|
13 8PY 7.61630 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -2.56472 -3.17501
|
||
|
15 9PX 0.00000 -0.04917 0.00000 0.00000 0.00000
|
||
|
16 9PY 1.09806 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.16166 -0.28633
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.07111 0.37169
|
||
|
19 10D+1 0.00000 0.00120 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.90963 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.21743 0.97473
|
||
|
22 10D-2 0.00000 0.00000 0.07939 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 1.26158 -1.64592
|
||
|
24 11D+1 0.00000 -0.63917 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -2.30942 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.18930 -3.13638
|
||
|
27 11D-2 0.00000 0.00000 1.36220 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.23691 -1.10529
|
||
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29 12D+1 0.00000 -0.23943 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -1.78288 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.29883 -2.11051
|
||
|
32 12D-2 0.00000 0.00000 0.60002 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.08769 -0.01265
|
||
|
34 13F+1 0.00000 -0.03628 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.12428 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.33528 -0.05521
|
||
|
37 13F-2 0.00000 0.00000 -0.41482 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.29634 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.10976 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.10945 0.94030
|
||
|
41 14F+1 0.00000 -0.15496 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.46777 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.49218 1.08255
|
||
|
44 14F-2 0.00000 0.00000 -0.71949 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.96911 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.52143 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 -0.18044 -0.06783
|
||
|
48 15G+1 0.00000 0.00356 0.00000 0.00000 0.00000
|
||
|
49 15G-1 -0.01705 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 -0.29026 -0.00453
|
||
|
51 15G-2 0.00000 0.00000 0.46088 0.00000 0.00000
|
||
|
52 15G+3 0.00000 -0.03432 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.16396 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 -0.04968 0.10505
|
||
|
55 15G-4 0.00000 0.00000 0.22809 0.00000 0.00000
|
||
|
56 2 H 1S 0.60829 0.00000 0.00000 0.12271 0.73914
|
||
|
57 2S -1.87759 0.00000 0.00000 -0.25008 -2.99267
|
||
|
58 3S -5.81751 0.00000 0.00000 -2.49336 -6.03555
|
||
|
59 4S -0.63182 0.00000 0.00000 -0.23953 -0.46838
|
||
|
60 5PX 0.00000 0.82716 0.74595 0.00000 0.00000
|
||
|
61 5PY -0.01301 0.00000 0.00000 -0.45744 -0.03801
|
||
|
62 5PZ -0.25145 0.00000 0.00000 -0.70916 0.21279
|
||
|
63 6PX 0.00000 -1.31667 -1.11351 0.00000 0.00000
|
||
|
64 6PY 1.02828 0.00000 0.00000 0.93180 1.39053
|
||
|
65 6PZ 0.11514 0.00000 0.00000 1.15578 -0.85787
|
||
|
66 7PX 0.00000 -0.63942 -0.61212 0.00000 0.00000
|
||
|
67 7PY 2.45227 0.00000 0.00000 1.36712 1.95704
|
||
|
68 7PZ -0.65733 0.00000 0.00000 0.12139 -1.46359
|
||
|
69 8D 0 -0.34674 0.00000 0.00000 -0.12110 -0.06510
|
||
|
70 8D+1 0.00000 0.31801 0.38968 0.00000 0.00000
|
||
|
71 8D-1 -0.22252 0.00000 0.00000 0.05322 -0.52746
|
||
|
72 8D+2 -0.33615 0.00000 0.00000 -0.35964 -0.12878
|
||
|
73 8D-2 0.00000 -0.56924 -0.36805 0.00000 0.00000
|
||
|
74 9D 0 0.46458 0.00000 0.00000 0.84024 -0.03363
|
||
|
75 9D+1 0.00000 -0.67992 -0.29211 0.00000 0.00000
|
||
|
76 9D-1 0.11386 0.00000 0.00000 -0.69722 0.97913
|
||
|
77 9D+2 0.61744 0.00000 0.00000 0.91143 0.13060
|
||
|
78 9D-2 0.00000 1.16852 1.13297 0.00000 0.00000
|
||
|
79 10F 0 -0.15433 0.00000 0.00000 -0.15290 0.02479
|
||
|
80 10F+1 0.00000 -0.08588 0.30615 0.00000 0.00000
|
||
|
81 10F-1 0.03730 0.00000 0.00000 -0.63505 0.23498
|
||
|
82 10F+2 -0.14641 0.00000 0.00000 -0.34672 -0.00283
|
||
|
83 10F-2 0.00000 0.38732 0.08126 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.43640 0.64294 0.00000 0.00000
|
||
|
85 10F-3 0.10659 0.00000 0.00000 -0.33616 0.31760
|
||
|
86 3 H 1S -0.60829 0.00000 0.00000 0.12271 0.73914
|
||
|
87 2S 1.87759 0.00000 0.00000 -0.25008 -2.99267
|
||
|
88 3S 5.81751 0.00000 0.00000 -2.49336 -6.03555
|
||
|
89 4S 0.63182 0.00000 0.00000 -0.23953 -0.46838
|
||
|
90 5PX 0.00000 0.82716 -0.74595 0.00000 0.00000
|
||
|
91 5PY -0.01301 0.00000 0.00000 0.45744 0.03801
|
||
|
92 5PZ 0.25145 0.00000 0.00000 -0.70916 0.21279
|
||
|
93 6PX 0.00000 -1.31667 1.11351 0.00000 0.00000
|
||
|
94 6PY 1.02828 0.00000 0.00000 -0.93180 -1.39053
|
||
|
95 6PZ -0.11514 0.00000 0.00000 1.15578 -0.85787
|
||
|
96 7PX 0.00000 -0.63942 0.61212 0.00000 0.00000
|
||
|
97 7PY 2.45227 0.00000 0.00000 -1.36712 -1.95704
|
||
|
98 7PZ 0.65733 0.00000 0.00000 0.12139 -1.46359
|
||
|
99 8D 0 0.34674 0.00000 0.00000 -0.12110 -0.06510
|
||
|
100 8D+1 0.00000 0.31801 -0.38968 0.00000 0.00000
|
||
|
101 8D-1 -0.22252 0.00000 0.00000 -0.05322 0.52746
|
||
|
102 8D+2 0.33615 0.00000 0.00000 -0.35964 -0.12878
|
||
|
103 8D-2 0.00000 0.56924 -0.36805 0.00000 0.00000
|
||
|
104 9D 0 -0.46458 0.00000 0.00000 0.84024 -0.03363
|
||
|
105 9D+1 0.00000 -0.67992 0.29211 0.00000 0.00000
|
||
|
106 9D-1 0.11386 0.00000 0.00000 0.69722 -0.97913
|
||
|
107 9D+2 -0.61744 0.00000 0.00000 0.91143 0.13060
|
||
|
108 9D-2 0.00000 -1.16852 1.13297 0.00000 0.00000
|
||
|
109 10F 0 0.15433 0.00000 0.00000 -0.15290 0.02479
|
||
|
110 10F+1 0.00000 -0.08588 -0.30615 0.00000 0.00000
|
||
|
111 10F-1 0.03730 0.00000 0.00000 0.63505 -0.23498
|
||
|
112 10F+2 0.14641 0.00000 0.00000 -0.34672 -0.00283
|
||
|
113 10F-2 0.00000 -0.38732 0.08126 0.00000 0.00000
|
||
|
114 10F+3 0.00000 0.43640 -0.64294 0.00000 0.00000
|
||
|
115 10F-3 0.10659 0.00000 0.00000 0.33616 -0.31760
|
||
|
106 107 108 109 110
|
||
|
(B2)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 9.12696 10.25662 10.31116 10.31705 10.33446
|
||
|
1 1 C 1S 0.00000 0.00000 -0.04185 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.29701 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 2.98249 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.17815 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.86939 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.65640
|
||
|
7 6PY -0.18934 0.30526 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.24946 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.50129
|
||
|
10 7PY -0.17267 1.00285 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.56141 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.22855
|
||
|
13 8PY 6.96508 -1.31272 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.10888 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.08108
|
||
|
16 9PY 0.26866 -0.00301 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.25021 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.30265 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.08831
|
||
|
20 10D-1 0.19163 -0.67614 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.86062 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.35616 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.18358 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.08181
|
||
|
25 11D-1 0.24854 2.82797 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.80195 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 3.24071 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.18558 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.10028
|
||
|
30 12D-1 -0.40940 0.82485 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.18079 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.34157 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.14060 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.05409
|
||
|
35 13F-1 0.11588 -0.86129 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.28788 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.88203 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.14105
|
||
|
39 13F-3 0.09375 -0.04434 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.43275 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.07468
|
||
|
42 14F-1 -1.57859 -0.99510 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.60153 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 -0.79468 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.93036
|
||
|
46 14F-3 -1.42115 0.17316 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.16981 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.25272
|
||
|
49 15G-1 0.15292 -0.27665 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.13951 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.13066 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.86363
|
||
|
53 15G-3 0.17414 -0.70122 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 -0.44249 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 -1.25387 0.00000
|
||
|
56 2 H 1S 0.27336 0.15037 0.32112 0.00000 0.00000
|
||
|
57 2S -1.54084 1.24922 1.01850 0.00000 0.00000
|
||
|
58 3S -3.73856 -0.04529 -2.22054 0.00000 0.00000
|
||
|
59 4S -0.08742 0.02276 -0.11882 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.62410 -0.51815
|
||
|
61 5PY 0.42672 -0.51869 -1.08682 0.00000 0.00000
|
||
|
62 5PZ 0.82180 0.93980 0.52646 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -2.06894 1.63515
|
||
|
64 6PY -0.26733 -0.34662 1.02385 0.00000 0.00000
|
||
|
65 6PZ -1.75597 -1.65299 -0.64879 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.43777 0.34299
|
||
|
67 7PY 1.10754 0.07895 1.19603 0.00000 0.00000
|
||
|
68 7PZ -1.23534 -0.61153 -0.30274 0.00000 0.00000
|
||
|
69 8D 0 0.50007 -0.30584 -0.12769 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.42775 0.18020
|
||
|
71 8D-1 -0.47473 0.00536 -0.10290 0.00000 0.00000
|
||
|
72 8D+2 0.07601 -0.40310 -0.37932 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.63158 -0.65338
|
||
|
74 9D 0 -0.96164 -0.46939 0.33006 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.49096 0.37253
|
||
|
76 9D-1 0.92843 1.18640 0.70915 0.00000 0.00000
|
||
|
77 9D+2 -0.32408 0.13804 0.94467 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 1.10580 -0.79696
|
||
|
79 10F 0 -0.05276 0.20320 0.29547 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.10374 -0.12800
|
||
|
81 10F-1 0.29417 0.53758 -0.01912 0.00000 0.00000
|
||
|
82 10F+2 0.00191 0.47387 0.33957 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.59429 -0.42803
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.66141 -0.64258
|
||
|
85 10F-3 0.08818 0.03821 -0.27390 0.00000 0.00000
|
||
|
86 3 H 1S -0.27336 -0.15037 0.32112 0.00000 0.00000
|
||
|
87 2S 1.54084 -1.24922 1.01850 0.00000 0.00000
|
||
|
88 3S 3.73856 0.04529 -2.22054 0.00000 0.00000
|
||
|
89 4S 0.08742 -0.02276 -0.11882 0.00000 0.00000
|
||
|
90 5PX 0.00000 0.00000 0.00000 -0.62410 -0.51815
|
||
|
91 5PY 0.42672 -0.51869 1.08682 0.00000 0.00000
|
||
|
92 5PZ -0.82180 -0.93980 0.52646 0.00000 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 2.06894 1.63515
|
||
|
94 6PY -0.26733 -0.34662 -1.02385 0.00000 0.00000
|
||
|
95 6PZ 1.75597 1.65299 -0.64879 0.00000 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.43777 0.34299
|
||
|
97 7PY 1.10754 0.07895 -1.19603 0.00000 0.00000
|
||
|
98 7PZ 1.23534 0.61153 -0.30274 0.00000 0.00000
|
||
|
99 8D 0 -0.50007 0.30584 -0.12769 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.42775 0.18020
|
||
|
101 8D-1 -0.47473 0.00536 0.10290 0.00000 0.00000
|
||
|
102 8D+2 -0.07601 0.40310 -0.37932 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.63158 0.65338
|
||
|
104 9D 0 0.96164 0.46939 0.33006 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.49096 0.37253
|
||
|
106 9D-1 0.92843 1.18640 -0.70915 0.00000 0.00000
|
||
|
107 9D+2 0.32408 -0.13804 0.94467 0.00000 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 1.10580 0.79696
|
||
|
109 10F 0 0.05276 -0.20320 0.29547 0.00000 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.10374 -0.12800
|
||
|
111 10F-1 0.29417 0.53758 0.01912 0.00000 0.00000
|
||
|
112 10F+2 -0.00191 -0.47387 0.33957 0.00000 0.00000
|
||
|
113 10F-2 0.00000 0.00000 0.00000 0.59429 0.42803
|
||
|
114 10F+3 0.00000 0.00000 0.00000 -0.66141 -0.64258
|
||
|
115 10F-3 0.08818 0.03821 0.27390 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
(B2)--V (A1)--V (A1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 10.59509 10.70961 11.38936 13.00237 24.56106
|
||
|
1 1 C 1S 0.00000 -0.26445 -0.23979 0.00000 2.23211
|
||
|
2 2S 0.00000 -0.16797 -0.02358 0.00000 3.50844
|
||
|
3 3S 0.00000 -3.19638 -0.16190 0.00000 3.62027
|
||
|
4 4S 0.00000 14.83638 6.09426 0.00000 2.64649
|
||
|
5 5S 0.00000 2.20832 1.52459 0.00000 0.43228
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.25267 0.00000 0.00000 -1.36593 0.00000
|
||
|
8 6PZ 0.00000 0.06240 0.70157 0.00000 0.19777
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.09186 0.00000 0.00000 5.48239 0.00000
|
||
|
11 7PZ 0.00000 -0.21611 -2.04288 0.00000 -1.16512
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.20166 0.00000 0.00000 6.94336 0.00000
|
||
|
14 8PZ 0.00000 -3.06953 -2.67029 0.00000 -0.45968
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.31105 0.00000 0.00000 0.66529 0.00000
|
||
|
17 9PZ 0.00000 -0.31570 -0.11263 0.00000 -0.10576
|
||
|
18 10D 0 0.00000 0.30337 -0.33983 0.00000 -0.04757
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.27422 0.00000 0.00000 -0.36183 0.00000
|
||
|
21 10D+2 0.00000 0.53809 -0.54464 0.00000 -0.23113
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -2.73203 1.08357 0.00000 -0.80148
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -1.23982 0.00000 0.00000 -2.88011 0.00000
|
||
|
26 11D+2 0.00000 -4.64204 -0.23579 0.00000 -1.61953
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.99451 -0.35586 0.00000 0.09146
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.25985 0.00000 0.00000 -1.11417 0.00000
|
||
|
31 12D+2 0.00000 -2.17803 -0.99911 0.00000 0.11264
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.30526 0.46241 0.00000 0.31556
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.78497 0.00000 0.00000 -0.31029 0.00000
|
||
|
36 13F+2 0.00000 0.27986 0.88294 0.00000 0.44294
|
||
|
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 0.34844 0.00000 0.00000 -1.04086 0.00000
|
||
|
40 14F 0 0.00000 0.76684 0.57390 0.00000 -0.02373
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 1.06726 0.00000 0.00000 -0.13300 0.00000
|
||
|
43 14F+2 0.00000 0.94896 0.93024 0.00000 -0.02261
|
||
|
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 0.60966 0.00000 0.00000 -0.72447 0.00000
|
||
|
47 15G 0 0.00000 0.59771 -0.76828 0.00000 0.08374
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 -0.64811 0.00000 0.00000 0.48479 0.00000
|
||
|
50 15G+2 0.00000 0.87632 -0.97439 0.00000 0.13051
|
||
|
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 -0.23293 0.00000 0.00000 0.49880 0.00000
|
||
|
54 15G+4 0.00000 0.92643 -0.37047 0.00000 0.24175
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.47507 0.95787 0.67747 1.12078 0.42502
|
||
|
57 2S 0.17605 -4.33217 -1.88873 -3.88023 -1.29696
|
||
|
58 3S -1.53633 -5.91797 -3.05961 -5.48244 -1.68485
|
||
|
59 4S -0.06935 -0.23117 -0.18034 -0.14762 -0.02858
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY -1.12954 0.03400 -0.34401 -0.30878 -0.23416
|
||
|
62 5PZ -0.11891 0.10789 -0.12769 0.15062 0.15771
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 1.71655 1.99994 1.99496 3.20277 1.46735
|
||
|
65 6PZ 0.82065 -2.08564 0.77363 -1.39902 -0.95768
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.79600 1.67570 1.01479 1.94343 0.80176
|
||
|
68 7PZ 0.05429 -1.18190 -0.27380 -0.77478 -0.27689
|
||
|
69 8D 0 0.01450 -0.37290 0.59340 0.21268 0.03542
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.41244 0.85599 -0.15052 0.57952 0.19410
|
||
|
72 8D+2 -0.03090 0.24373 0.59532 0.59125 0.17909
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.72178 -0.30844 0.68530 0.35667 0.07437
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 -0.05825 0.69254 -0.23726 0.74491 0.64862
|
||
|
77 9D+2 0.95316 0.02907 0.53450 0.87963 0.58898
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.10208 0.00622 0.16742 0.31387 0.12268
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 -0.43932 0.50582 -0.61817 -0.02836 0.02147
|
||
|
82 10F+2 -0.07498 0.21624 0.01643 0.41272 0.24795
|
||
|
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 -0.40149 0.08679 -0.31233 -0.32769 -0.22176
|
||
|
86 3 H 1S -0.47507 0.95787 0.67747 -1.12078 0.42502
|
||
|
87 2S -0.17605 -4.33217 -1.88873 3.88023 -1.29696
|
||
|
88 3S 1.53633 -5.91797 -3.05961 5.48244 -1.68485
|
||
|
89 4S 0.06935 -0.23117 -0.18034 0.14762 -0.02858
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -1.12954 -0.03400 0.34401 -0.30878 0.23416
|
||
|
92 5PZ 0.11891 0.10789 -0.12769 -0.15062 0.15771
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 1.71655 -1.99994 -1.99496 3.20277 -1.46735
|
||
|
95 6PZ -0.82065 -2.08564 0.77363 1.39902 -0.95768
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.79600 -1.67570 -1.01479 1.94343 -0.80176
|
||
|
98 7PZ -0.05429 -1.18190 -0.27380 0.77478 -0.27689
|
||
|
99 8D 0 -0.01450 -0.37290 0.59340 -0.21268 0.03542
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.41244 -0.85599 0.15052 0.57952 -0.19410
|
||
|
102 8D+2 0.03090 0.24373 0.59532 -0.59125 0.17909
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.72178 -0.30844 0.68530 -0.35667 0.07437
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.05825 -0.69254 0.23726 0.74491 -0.64862
|
||
|
107 9D+2 -0.95316 0.02907 0.53450 -0.87963 0.58898
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 0.10208 0.00622 0.16742 -0.31387 0.12268
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 -0.43932 -0.50582 0.61817 -0.02836 -0.02147
|
||
|
112 10F+2 0.07498 0.21624 0.01643 -0.41272 0.24795
|
||
|
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 -0.40149 -0.08679 0.31233 -0.32769 0.22176
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.40737
|
||
|
2 2S -0.27965 0.20612
|
||
|
3 3S -0.01666 0.03921 0.05518
|
||
|
4 4S -0.06497 0.10271 0.11649 0.25899
|
||
|
5 5S -0.02657 0.04371 0.05077 0.12350 0.06909
|
||
|
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 -0.00373 0.00671 0.00801 0.03174 0.02842
|
||
|
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 -0.00784 0.01384 0.01634 0.06446 0.05752
|
||
|
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 -0.01104 0.02055 0.02516 0.09197 0.07828
|
||
|
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 -0.00757 0.01335 0.01591 0.05416 0.04376
|
||
|
18 10D 0 0.00009 -0.00011 -0.00010 0.00014 0.00042
|
||
|
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 0.00034 -0.00053 -0.00060 -0.00063 0.00038
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00020 0.00009 -0.00009 0.00095 0.00154
|
||
|
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 0.00086 -0.00167 -0.00217 -0.00300 0.00028
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00035 -0.00023 0.00000 0.00085 0.00123
|
||
|
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 0.00108 -0.00097 -0.00053 0.00029 0.00159
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00008 0.00021 0.00029 0.00060 0.00024
|
||
|
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 -0.00014 0.00032 0.00044 0.00088 0.00034
|
||
|
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 -0.00039 0.00060 0.00067 0.00159 0.00085
|
||
|
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 -0.00060 0.00090 0.00099 0.00231 0.00120
|
||
|
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 0.00004 -0.00002 0.00002 0.00009 0.00008
|
||
|
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
|
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113 10F-2 0.00000 0.00000 0.00000 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 0.00038
|
||
|
97 7PY 0.00000 0.00041
|
||
|
98 7PZ 0.00000 -0.00002 0.00010
|
||
|
99 8D 0 0.00000 -0.00002 0.00000 0.00000
|
||
|
100 8D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
102 8D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
103 8D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 -0.00005 0.00001 0.00000 0.00000
|
||
|
105 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00002 0.00002 0.00000 0.00000
|
||
|
107 9D+2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
108 9D-2 0.00008 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 -0.00001 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
113 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 8D-1 0.00000
|
||
|
102 8D+2 0.00000 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 0.00000
|
||
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 9D+2 0.00000 0.00001 0.00000 0.00001 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 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 0.00001
|
||
|
107 9D+2 -0.00001 0.00002
|
||
|
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 0.00000 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
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.40470
|
||
|
2 2S -0.27504 0.19819
|
||
|
3 3S -0.01121 0.02981 0.04404
|
||
|
4 4S -0.04857 0.07445 0.08301 0.15835
|
||
|
5 5S -0.01467 0.02320 0.02648 0.05045 0.01607
|
||
|
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 0.00359 -0.00591 -0.00695 -0.01322 -0.00421
|
||
|
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 0.00695 -0.01166 -0.01387 -0.02638 -0.00841
|
||
|
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 0.00855 -0.01323 -0.01485 -0.02832 -0.00902
|
||
|
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 0.00303 -0.00493 -0.00574 -0.01092 -0.00348
|
||
|
18 10D 0 0.00024 -0.00037 -0.00041 -0.00078 -0.00025
|
||
|
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 0.00057 -0.00092 -0.00107 -0.00204 -0.00065
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00030 -0.00076 -0.00111 -0.00208 -0.00066
|
||
|
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 0.00136 -0.00252 -0.00318 -0.00604 -0.00192
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00074 -0.00089 -0.00079 -0.00152 -0.00048
|
||
|
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 0.00168 -0.00201 -0.00176 -0.00340 -0.00108
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00006 0.00017 0.00025 0.00047 0.00015
|
||
|
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 -0.00011 0.00027 0.00039 0.00073 0.00023
|
||
|
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 -0.00025 0.00036 0.00038 0.00073 0.00023
|
||
|
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 -0.00041 0.00058 0.00061 0.00117 0.00037
|
||
|
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 0.00006 -0.00005 -0.00003 -0.00005 -0.00002
|
||
|
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 0.00008 -0.00007 -0.00003 -0.00006 -0.00002
|
||
|
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 0.00005 -0.00001 0.00005 0.00009 0.00003
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00466 0.00768 0.00903 0.01718 0.00547
|
||
|
57 2S -0.01233 0.02010 0.02345 0.04464 0.01422
|
||
|
58 3S -0.01240 0.02226 0.02760 0.05239 0.01670
|
||
|
59 4S -0.00202 0.00341 0.00407 0.00773 0.00246
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00043 -0.00072 -0.00084 -0.00160 -0.00051
|
||
|
62 5PZ -0.00010 0.00019 0.00025 0.00048 0.00015
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00137 -0.00223 -0.00259 -0.00494 -0.00157
|
||
|
65 6PZ -0.00063 0.00083 0.00081 0.00156 0.00050
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00060 -0.00163 -0.00242 -0.00456 -0.00145
|
||
|
68 7PZ 0.00021 0.00001 0.00030 0.00054 0.00017
|
||
|
69 8D 0 0.00003 -0.00006 -0.00009 -0.00017 -0.00006
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00007 -0.00012 -0.00014 -0.00027 -0.00009
|
||
|
72 8D+2 0.00009 -0.00017 -0.00021 -0.00040 -0.00013
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00002 -0.00011 -0.00019 -0.00036 -0.00011
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00017 -0.00021 -0.00018 -0.00036 -0.00011
|
||
|
77 9D+2 0.00015 -0.00029 -0.00038 -0.00071 -0.00023
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00001
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00003 -0.00001 0.00002 0.00003 0.00001
|
||
|
82 10F+2 0.00000 -0.00001 -0.00002 -0.00004 -0.00001
|
||
|
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 0.00001 0.00003 0.00006 0.00002
|
||
|
86 3 H 1S -0.00466 0.00768 0.00903 0.01718 0.00547
|
||
|
87 2S -0.01233 0.02010 0.02345 0.04464 0.01422
|
||
|
88 3S -0.01240 0.02226 0.02760 0.05239 0.01670
|
||
|
89 4S -0.00202 0.00341 0.00407 0.00773 0.00246
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY -0.00043 0.00072 0.00084 0.00160 0.00051
|
||
|
92 5PZ -0.00010 0.00019 0.00025 0.00048 0.00015
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.00137 0.00223 0.00259 0.00494 0.00157
|
||
|
95 6PZ -0.00063 0.00083 0.00081 0.00156 0.00050
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -0.00060 0.00163 0.00242 0.00456 0.00145
|
||
|
98 7PZ 0.00021 0.00001 0.00030 0.00054 0.00017
|
||
|
99 8D 0 0.00003 -0.00006 -0.00009 -0.00017 -0.00006
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 -0.00007 0.00012 0.00014 0.00027 0.00009
|
||
|
102 8D+2 0.00009 -0.00017 -0.00021 -0.00040 -0.00013
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00002 -0.00011 -0.00019 -0.00036 -0.00011
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00017 0.00021 0.00018 0.00036 0.00011
|
||
|
107 9D+2 0.00015 -0.00029 -0.00038 -0.00071 -0.00023
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 -0.00002 0.00001 -0.00001 -0.00002 -0.00001
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 -0.00003 0.00001 -0.00002 -0.00003 -0.00001
|
||
|
112 10F+2 0.00000 -0.00001 -0.00002 -0.00004 -0.00001
|
||
|
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 -0.00001 -0.00003 -0.00006 -0.00002
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.01331
|
||
|
8 6PZ 0.00000 0.00000 0.00110
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.02583 0.00000 0.00000 0.05010
|
||
|
11 7PZ 0.00000 0.00000 0.00220 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.02853 0.00000 0.00000 0.05535
|
||
|
14 8PZ 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00856 0.00000 0.00000 0.01660
|
||
|
17 9PZ 0.00000 0.00000 0.00091 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.00070 0.00000 0.00000 -0.00136
|
||
|
21 10D+2 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.00187 0.00000 0.00000 -0.00363
|
||
|
26 11D+2 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.00176 0.00000 0.00000 -0.00341
|
||
|
31 12D+2 0.00000 0.00000 0.00028 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00006 0.00000 0.00000 -0.00011
|
||
|
36 13F+2 0.00000 0.00000 -0.00006 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 -0.00021 0.00000 0.00000 -0.00040
|
||
|
40 14F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.00014 0.00000 0.00000 -0.00028
|
||
|
43 14F+2 0.00000 0.00000 -0.00010 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 -0.00036 0.00000 0.00000 -0.00070
|
||
|
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 0.00006 0.00000 0.00000 0.00011
|
||
|
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 0.00004 0.00000 0.00000 0.00008
|
||
|
54 15G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00642 -0.00143 0.00000 0.01246
|
||
|
57 2S 0.00000 0.01705 -0.00373 0.00000 0.03308
|
||
|
58 3S 0.00000 0.02335 -0.00438 0.00000 0.04531
|
||
|
59 4S 0.00000 0.00632 -0.00065 0.00000 0.01227
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.00034 0.00013 0.00000 -0.00067
|
||
|
62 5PZ 0.00000 0.00023 -0.00004 0.00000 0.00044
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.00162 0.00041 0.00000 -0.00315
|
||
|
65 6PZ 0.00000 0.00087 -0.00013 0.00000 0.00170
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.00117 0.00038 0.00000 -0.00227
|
||
|
68 7PZ 0.00000 0.00076 -0.00005 0.00000 0.00147
|
||
|
69 8D 0 0.00000 -0.00002 0.00001 0.00000 -0.00005
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.00012 0.00002 0.00000 -0.00024
|
||
|
72 8D+2 0.00000 -0.00011 0.00003 0.00000 -0.00021
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00009 0.00003 0.00000 -0.00018
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.00028 0.00003 0.00000 -0.00053
|
||
|
77 9D+2 0.00000 -0.00031 0.00006 0.00000 -0.00060
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00003 0.00000 0.00000 -0.00006
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
82 10F+2 0.00000 -0.00005 0.00000 0.00000 -0.00010
|
||
|
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 0.00005 -0.00001 0.00000 0.00010
|
||
|
86 3 H 1S 0.00000 -0.00642 -0.00143 0.00000 -0.01246
|
||
|
87 2S 0.00000 -0.01705 -0.00373 0.00000 -0.03308
|
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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
|
||
|
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 0.00002 0.00000 0.00000 -0.00002
|
||
|
87 2S 0.00000 0.00006 0.00000 0.00000 -0.00005
|
||
|
88 3S 0.00000 0.00008 0.00000 0.00000 -0.00007
|
||
|
89 4S 0.00000 0.00002 0.00000 0.00000 -0.00002
|
||
|
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 0.00001 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 0.00496
|
||
|
87 2S 0.01307 0.03443
|
||
|
88 3S 0.01696 0.04469 0.05834
|
||
|
89 4S 0.00389 0.01028 0.01366 0.00338
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00034 0.00089 0.00113 0.00024 0.00000
|
||
|
92 5PZ 0.00016 0.00043 0.00056 0.00013 0.00000
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY 0.00132 0.00347 0.00448 0.00101 0.00000
|
||
|
95 6PZ 0.00059 0.00156 0.00205 0.00049 0.00000
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.00106 0.00279 0.00357 0.00078 0.00000
|
||
|
98 7PZ 0.00042 0.00112 0.00151 0.00039 0.00000
|
||
|
99 8D 0 -0.00003 -0.00008 -0.00010 -0.00002 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00009 0.00023 0.00031 0.00007 0.00000
|
||
|
102 8D+2 -0.00010 -0.00025 -0.00032 -0.00007 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.00008 -0.00022 -0.00028 -0.00006 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00017 0.00045 0.00060 0.00015 0.00000
|
||
|
107 9D+2 -0.00023 -0.00060 -0.00078 -0.00018 0.00000
|
||
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 10F 0 -0.00002 -0.00005 -0.00006 -0.00002 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 -0.00001 -0.00002 -0.00002 -0.00001 0.00000
|
||
|
112 10F+2 -0.00003 -0.00008 -0.00011 -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 -0.00011 -0.00003 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 5PY 0.00003
|
||
|
92 5PZ 0.00001 0.00001
|
||
|
93 6PX 0.00000 0.00000 0.00000
|
||
|
94 6PY 0.00009 0.00004 0.00000 0.00035
|
||
|
95 6PZ 0.00004 0.00002 0.00000 0.00016 0.00007
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY 0.00008 0.00003 0.00000 0.00029 0.00012
|
||
|
98 7PZ 0.00003 0.00001 0.00000 0.00011 0.00005
|
||
|
99 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00001 0.00000 0.00000 0.00002 0.00001
|
||
|
102 8D+2 -0.00001 0.00000 0.00000 -0.00003 -0.00001
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 -0.00001 0.00000 0.00000 -0.00002 -0.00001
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00001 0.00001 0.00000 0.00004 0.00002
|
||
|
107 9D+2 -0.00002 -0.00001 0.00000 -0.00006 -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 0.00000 0.00000 0.00000 0.00000
|
||
|
112 10F+2 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 7PX 0.00000
|
||
|
97 7PY 0.00000 0.00024
|
||
|
98 7PZ 0.00000 0.00008 0.00005
|
||
|
99 8D 0 0.00000 -0.00001 0.00000 0.00000
|
||
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 8D-1 0.00000 0.00002 0.00001 0.00000 0.00000
|
||
|
102 8D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 0.00000 0.00003 0.00002 0.00000 0.00000
|
||
|
107 9D+2 0.00000 -0.00005 -0.00002 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 8D-1 0.00000
|
||
|
102 8D+2 0.00000 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000
|
||
|
104 9D 0 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
|
||
|
106 107 108 109 110
|
||
|
106 9D-1 0.00001
|
||
|
107 9D+2 -0.00001 0.00001
|
||
|
108 9D-2 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.81207
|
||
|
2 2S 0.46243 0.40431
|
||
|
3 3S -0.00936 -0.04417 0.09922
|
||
|
4 4S -0.02040 -0.06735 0.17064 0.41734
|
||
|
5 5S -0.00372 -0.01339 0.04287 0.14720 0.08517
|
||
|
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 -0.00003 0.00094 0.00392 0.00095
|
||
|
57 2S -0.00037 -0.00164 0.00838 0.02491 0.00582
|
||
|
58 3S -0.00110 -0.00446 0.01594 0.03851 0.00440
|
||
|
59 4S -0.00008 -0.00031 0.00109 0.00017 -0.00490
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.00002 0.00017 0.00032 0.00004
|
||
|
62 5PZ 0.00000 0.00000 0.00003 0.00008 0.00002
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.00011 -0.00042 0.00134 0.00211 0.00016
|
||
|
65 6PZ -0.00003 -0.00011 0.00030 0.00063 0.00014
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY -0.00006 -0.00048 0.00180 0.00273 -0.00004
|
||
|
68 7PZ 0.00000 -0.00007 0.00031 0.00082 0.00030
|
||
|
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 -0.00001 0.00002 0.00002 0.00000
|
||
|
72 8D+2 0.00000 -0.00001 0.00003 0.00003 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 -0.00003 -0.00008 0.00011 0.00013 0.00001
|
||
|
77 9D+2 -0.00002 -0.00007 0.00015 0.00010 0.00000
|
||
|
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 0.00000 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 -0.00003 0.00094 0.00392 0.00095
|
||
|
87 2S -0.00037 -0.00164 0.00838 0.02491 0.00582
|
||
|
88 3S -0.00110 -0.00446 0.01594 0.03851 0.00440
|
||
|
89 4S -0.00008 -0.00031 0.00109 0.00017 -0.00490
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 5PY 0.00000 -0.00002 0.00017 0.00032 0.00004
|
||
|
92 5PZ 0.00000 0.00000 0.00003 0.00008 0.00002
|
||
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 6PY -0.00011 -0.00042 0.00134 0.00211 0.00016
|
||
|
95 6PZ -0.00003 -0.00011 0.00030 0.00063 0.00014
|
||
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 7PY -0.00006 -0.00048 0.00180 0.00273 -0.00004
|
||
|
98 7PZ 0.00000 -0.00007 0.00031 0.00082 0.00030
|
||
|
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 -0.00001 0.00002 0.00002 0.00000
|
||
|
102 8D+2 0.00000 -0.00001 0.00003 0.00003 0.00000
|
||
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 9D-1 -0.00003 -0.00008 0.00011 0.00013 0.00001
|
||
|
107 9D+2 -0.00002 -0.00007 0.00015 0.00010 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
|
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|
88 3S 0.00000 0.00000 0.00000 0.00001 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
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00001
|
||
|
77 9D+2 0.00000 0.00003
|
||
|
78 9D-2 0.00000 0.00000 0.00002
|
||
|
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 -0.00001 0.00000 0.00000 0.00000
|
||
|
88 3S 0.00000 -0.00003 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 0.00001 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
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 3S 0.00000 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 0.01025
|
||
|
87 2S 0.01929 0.07156
|
||
|
88 3S 0.01381 0.07600 0.12989
|
||
|
89 4S 0.00163 0.01080 0.02687 0.00905
|
||
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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 0.00003
|
||
|
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 0.00002
|
||
|
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 0.00005
|
||
|
92 5PZ 0.00000 0.00002
|
||
|
93 6PX 0.00000 0.00000 0.00013
|
||
|
94 6PY 0.00014 0.00000 0.00000 0.00078
|
||
|
95 6PZ 0.00000 0.00004 0.00000 0.00000 0.00018
|
||
|
96 7PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
97 7PY 0.00005 0.00000 0.00000 0.00049 0.00000
|
||
|
98 7PZ 0.00000 0.00001 0.00000 0.00000 0.00011
|
||
|
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 0.00038
|
||
|
97 7PY 0.00000 0.00064
|
||
|
98 7PZ 0.00000 0.00000 0.00015
|
||
|
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 0.00000 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
|
||
|
101 102 103 104 105
|
||
|
101 8D-1 0.00000
|
||
|
102 8D+2 0.00000 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 0.00000
|
||
|
106 9D-1 0.00000 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 0.00000 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
|
||
|
106 107 108 109 110
|
||
|
106 9D-1 0.00001
|
||
|
107 9D+2 0.00000 0.00003
|
||
|
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 0.00000 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 C 1S 1.23744 0.61966 0.61778 0.00187
|
||
|
2 2S 0.72642 0.36104 0.36538 -0.00433
|
||
|
3 3S 0.32049 0.17462 0.14587 0.02875
|
||
|
4 4S 0.79641 0.44854 0.34787 0.10067
|
||
|
5 5S 0.27189 0.16602 0.10587 0.06016
|
||
|
6 6PX 0.08088 0.08088 0.00000 0.08088
|
||
|
7 6PY 0.09532 0.04766 0.04766 0.00000
|
||
|
8 6PZ 0.07486 0.07080 0.00406 0.06674
|
||
|
9 7PX 0.26639 0.26639 0.00000 0.26639
|
||
|
10 7PY 0.33979 0.16989 0.16989 0.00000
|
||
|
11 7PZ 0.25414 0.23906 0.01508 0.22398
|
||
|
12 8PX 0.41520 0.41520 0.00000 0.41520
|
||
|
13 8PY 0.46136 0.23068 0.23068 0.00000
|
||
|
14 8PZ 0.37524 0.35537 0.01986 0.33551
|
||
|
15 9PX 0.20699 0.20699 0.00000 0.20699
|
||
|
16 9PY 0.10687 0.05344 0.05344 0.00000
|
||
|
17 9PZ 0.15174 0.14592 0.00583 0.14009
|
||
|
18 10D 0 0.00012 0.00008 0.00004 0.00004
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00083 0.00041 0.00041 0.00000
|
||
|
21 10D+2 0.00076 0.00046 0.00030 0.00015
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00089 0.00060 0.00029 0.00031
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00597 0.00299 0.00299 0.00000
|
||
|
26 11D+2 0.00558 0.00322 0.00236 0.00086
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00078 0.00053 0.00024 0.00029
|
||
|
29 12D+1 -0.00003 -0.00003 0.00000 -0.00003
|
||
|
30 12D-1 0.00688 0.00344 0.00344 0.00000
|
||
|
31 12D+2 0.00446 0.00292 0.00154 0.00138
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00006 0.00003 0.00003 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00001 0.00001 0.00001 0.00000
|
||
|
36 13F+2 0.00015 0.00007 0.00008 -0.00001
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00001 -0.00001 0.00000 -0.00001
|
||
|
39 13F-3 0.00019 0.00009 0.00009 0.00000
|
||
|
40 14F 0 0.00015 0.00003 0.00012 -0.00009
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00008 0.00004 0.00004 0.00000
|
||
|
43 14F+2 0.00038 0.00010 0.00029 -0.00019
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00005 -0.00005 0.00000 -0.00005
|
||
|
46 14F-3 0.00079 0.00040 0.00040 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 0.00005 0.00002 0.00002 0.00000
|
||
|
50 15G+2 0.00001 0.00001 0.00000 0.00001
|
||
|
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 0.00004 0.00002 0.00002 0.00000
|
||
|
54 15G+4 0.00001 0.00000 0.00001 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.06604 0.03399 0.03205 0.00194
|
||
|
57 2S 0.30167 0.15483 0.14685 0.00798
|
||
|
58 3S 0.42249 0.21552 0.20697 0.00854
|
||
|
59 4S 0.05772 0.02772 0.03000 -0.00228
|
||
|
60 5PX 0.00032 0.00032 0.00000 0.00032
|
||
|
61 5PY 0.00139 0.00071 0.00068 0.00002
|
||
|
62 5PZ 0.00044 0.00030 0.00015 0.00015
|
||
|
63 6PX 0.00320 0.00320 0.00000 0.00320
|
||
|
64 6PY 0.01022 0.00532 0.00491 0.00041
|
||
|
65 6PZ 0.00350 0.00238 0.00111 0.00127
|
||
|
66 7PX 0.01017 0.01017 0.00000 0.01017
|
||
|
67 7PY 0.00894 0.00428 0.00466 -0.00039
|
||
|
68 7PZ 0.00538 0.00444 0.00094 0.00350
|
||
|
69 8D 0 0.00005 0.00004 0.00001 0.00003
|
||
|
70 8D+1 0.00002 0.00002 0.00000 0.00002
|
||
|
71 8D-1 0.00015 0.00009 0.00007 0.00002
|
||
|
72 8D+2 0.00016 0.00009 0.00007 0.00002
|
||
|
73 8D-2 0.00008 0.00008 0.00000 0.00008
|
||
|
74 9D 0 0.00043 0.00039 0.00004 0.00035
|
||
|
75 9D+1 0.00021 0.00021 0.00000 0.00021
|
||
|
76 9D-1 0.00063 0.00040 0.00023 0.00016
|
||
|
77 9D+2 0.00057 0.00036 0.00021 0.00016
|
||
|
78 9D-2 0.00124 0.00124 0.00000 0.00124
|
||
|
79 10F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00003 0.00003 0.00000 0.00003
|
||
|
82 10F+2 0.00004 0.00002 0.00002 0.00000
|
||
|
83 10F-2 0.00003 0.00003 0.00000 0.00003
|
||
|
84 10F+3 0.00005 0.00005 0.00000 0.00005
|
||
|
85 10F-3 0.00004 0.00002 0.00001 0.00001
|
||
|
86 3 H 1S 0.06604 0.03399 0.03205 0.00194
|
||
|
87 2S 0.30167 0.15483 0.14685 0.00798
|
||
|
88 3S 0.42249 0.21552 0.20697 0.00854
|
||
|
89 4S 0.05772 0.02772 0.03000 -0.00228
|
||
|
90 5PX 0.00032 0.00032 0.00000 0.00032
|
||
|
91 5PY 0.00139 0.00071 0.00068 0.00002
|
||
|
92 5PZ 0.00044 0.00030 0.00015 0.00015
|
||
|
93 6PX 0.00320 0.00320 0.00000 0.00320
|
||
|
94 6PY 0.01022 0.00532 0.00491 0.00041
|
||
|
95 6PZ 0.00350 0.00238 0.00111 0.00127
|
||
|
96 7PX 0.01017 0.01017 0.00000 0.01017
|
||
|
97 7PY 0.00894 0.00428 0.00466 -0.00039
|
||
|
98 7PZ 0.00538 0.00444 0.00094 0.00350
|
||
|
99 8D 0 0.00005 0.00004 0.00001 0.00003
|
||
|
100 8D+1 0.00002 0.00002 0.00000 0.00002
|
||
|
101 8D-1 0.00015 0.00009 0.00007 0.00002
|
||
|
102 8D+2 0.00016 0.00009 0.00007 0.00002
|
||
|
103 8D-2 0.00008 0.00008 0.00000 0.00008
|
||
|
104 9D 0 0.00043 0.00039 0.00004 0.00035
|
||
|
105 9D+1 0.00021 0.00021 0.00000 0.00021
|
||
|
106 9D-1 0.00063 0.00040 0.00023 0.00016
|
||
|
107 9D+2 0.00057 0.00036 0.00021 0.00016
|
||
|
108 9D-2 0.00124 0.00124 0.00000 0.00124
|
||
|
109 10F 0 0.00002 0.00001 0.00001 0.00000
|
||
|
110 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
111 10F-1 0.00003 0.00003 0.00000 0.00003
|
||
|
112 10F+2 0.00004 0.00002 0.00002 0.00000
|
||
|
113 10F-2 0.00003 0.00003 0.00000 0.00003
|
||
|
114 10F+3 0.00005 0.00005 0.00000 0.00005
|
||
|
115 10F-3 0.00004 0.00002 0.00001 0.00001
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 5.422682 0.393437 0.393437
|
||
|
2 H 0.393437 0.522114 -0.020329
|
||
|
3 H 0.393437 -0.020329 0.522114
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 1.960336 -0.017383 -0.017383
|
||
|
2 H -0.017383 0.044265 0.010333
|
||
|
3 H -0.017383 0.010333 0.044265
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.209555 1.925570
|
||
|
2 H 0.104778 0.037215
|
||
|
3 H 0.104778 0.037215
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 24.1977
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.5744 Tot= 0.5744
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -8.2072 YY= -5.8670 ZZ= -7.6787
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.9562 YY= 1.3840 ZZ= -0.4278
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9279 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3333 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.9409 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -10.0269 YYYY= -13.2368 ZZZZ= -10.3912 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.4879 XXZZ= -3.4208 YYZZ= -4.1281
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 6.140519694204D+00 E-N=-1.027785492003D+02 KE= 3.889593534641D+01
|
||
|
Symmetry A1 KE= 3.579068988611D+01
|
||
|
Symmetry A2 KE= 3.057485126067D-21
|
||
|
Symmetry B1 KE= 1.144305653754D+00
|
||
|
Symmetry B2 KE= 1.960939806548D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -11.266486 16.035368
|
||
|
2 (A1)--O -0.940998 1.244877
|
||
|
3 (B2)--O -0.625037 0.980470
|
||
|
4 (A1)--O -0.448105 1.230199
|
||
|
5 (B1)--O -0.402208 1.144306
|
||
|
6 (A1)--V 0.129979 0.348235
|
||
|
7 (B2)--V 0.178913 0.328667
|
||
|
8 (A1)--V 0.301820 0.520527
|
||
|
9 (B2)--V 0.317452 0.412786
|
||
|
10 (B1)--V 0.326059 0.680456
|
||
|
11 (A1)--V 0.346091 0.680743
|
||
|
12 (A1)--V 0.471231 1.178245
|
||
|
13 (A2)--V 0.546691 0.737156
|
||
|
14 (B2)--V 0.552932 1.167321
|
||
|
15 (A1)--V 0.588388 0.758819
|
||
|
16 (B1)--V 0.591984 0.757297
|
||
|
17 (B2)--V 0.758988 0.954826
|
||
|
18 (A1)--V 0.793196 0.968629
|
||
|
19 (B1)--V 0.861008 0.991210
|
||
|
20 (B2)--V 0.883896 1.060648
|
||
|
21 (A2)--V 0.963778 1.029098
|
||
|
22 (A1)--V 1.060529 1.310858
|
||
|
23 (B2)--V 1.131917 1.516989
|
||
|
24 (A1)--V 1.150909 1.829123
|
||
|
25 (A1)--V 1.412634 1.988271
|
||
|
26 (B2)--V 1.480118 2.152835
|
||
|
27 (B1)--V 1.495882 2.757242
|
||
|
28 (A1)--V 1.535391 2.645878
|
||
|
29 (B2)--V 1.779111 2.512376
|
||
|
30 (B1)--V 1.859807 2.061337
|
||
|
31 (A1)--V 1.871757 2.093770
|
||
|
32 (A2)--V 1.886662 2.421457
|
||
|
33 (A1)--V 1.994729 2.494000
|
||
|
34 (B2)--V 2.012049 2.358984
|
||
|
35 (B1)--V 2.012232 2.588855
|
||
|
36 (A2)--V 2.045314 2.251832
|
||
|
37 (A1)--V 2.047759 2.514883
|
||
|
38 (B1)--V 2.097512 2.342524
|
||
|
39 (B2)--V 2.165690 2.539308
|
||
|
40 (A1)--V 2.302388 3.464948
|
||
|
41 (A2)--V 2.447105 2.658864
|
||
|
42 (B2)--V 2.462663 2.868643
|
||
|
43 (B1)--V 2.538776 2.766281
|
||
|
44 (A1)--V 2.621257 3.504594
|
||
|
45 (A1)--V 2.658504 2.936826
|
||
|
46 (B2)--V 2.691683 2.917785
|
||
|
47 (A2)--V 2.727956 2.911897
|
||
|
48 (B2)--V 2.785422 3.066934
|
||
|
49 (A1)--V 2.874597 3.089785
|
||
|
50 (B1)--V 2.907683 3.104806
|
||
|
51 (A1)--V 3.336076 4.039625
|
||
|
52 (B2)--V 3.354212 3.792049
|
||
|
53 (B1)--V 3.433856 3.912735
|
||
|
54 (A2)--V 3.654246 4.067797
|
||
|
55 (B2)--V 3.680845 4.630437
|
||
|
56 (A1)--V 3.724466 4.742352
|
||
|
57 (A1)--V 3.956883 4.930600
|
||
|
58 (B2)--V 4.095041 4.607026
|
||
|
59 (A1)--V 5.051012 5.511565
|
||
|
60 (B1)--V 5.058098 5.505968
|
||
|
61 (B2)--V 5.287790 6.059833
|
||
|
62 (A2)--V 5.298161 5.784838
|
||
|
63 (A1)--V 5.360228 6.759273
|
||
|
64 (B1)--V 5.423374 7.646741
|
||
|
65 (A2)--V 5.634023 6.348268
|
||
|
66 (B2)--V 5.642224 6.517226
|
||
|
67 (A1)--V 5.683720 7.890549
|
||
|
68 (B1)--V 5.950654 7.071481
|
||
|
69 (B1)--V 6.005417 8.159740
|
||
|
70 (A2)--V 6.009208 6.855690
|
||
|
71 (B2)--V 6.031776 6.990224
|
||
|
72 (B2)--V 6.066205 7.234480
|
||
|
73 (A1)--V 6.071336 7.514188
|
||
|
74 (B1)--V 6.187970 7.370554
|
||
|
75 (A1)--V 6.194523 7.347773
|
||
|
76 (A1)--V 6.331730 7.332535
|
||
|
77 (B2)--V 6.342160 7.001118
|
||
|
78 (A2)--V 6.352388 6.762910
|
||
|
79 (B1)--V 6.442426 7.212747
|
||
|
80 (A1)--V 6.474624 7.454444
|
||
|
81 (A1)--V 6.651487 7.465782
|
||
|
82 (B2)--V 6.718934 8.646652
|
||
|
83 (B1)--V 6.749161 7.982072
|
||
|
84 (A1)--V 6.928144 8.625478
|
||
|
85 (B2)--V 6.947481 8.595545
|
||
|
86 (A2)--V 7.118499 8.527830
|
||
|
87 (B1)--V 7.427564 8.053572
|
||
|
88 (A1)--V 7.644221 8.264862
|
||
|
89 (A2)--V 7.770734 8.597207
|
||
|
90 (B2)--V 7.783083 8.489338
|
||
|
91 (A1)--V 7.831354 8.624555
|
||
|
92 (B1)--V 7.879286 8.659434
|
||
|
93 (A2)--V 7.938103 8.287318
|
||
|
94 (B2)--V 7.953045 8.520084
|
||
|
95 (A1)--V 8.011746 8.861164
|
||
|
96 (B2)--V 8.114599 8.770125
|
||
|
97 (A1)--V 8.432538 8.986642
|
||
|
98 (A2)--V 8.470744 9.044107
|
||
|
99 (B1)--V 8.504483 9.025429
|
||
|
100 (B2)--V 8.522543 9.071073
|
||
|
101 (B2)--V 8.690028 10.369451
|
||
|
102 (B1)--V 8.957457 9.681437
|
||
|
103 (A2)--V 8.988356 9.567514
|
||
|
104 (A1)--V 9.012174 10.024944
|
||
|
105 (A1)--V 9.106096 10.564636
|
||
|
106 (B2)--V 9.126958 9.954541
|
||
|
107 (B2)--V 10.256619 11.315455
|
||
|
108 (A1)--V 10.311158 11.768938
|
||
|
109 (A2)--V 10.317046 11.019916
|
||
|
110 (B1)--V 10.334458 11.642763
|
||
|
111 (B2)--V 10.595086 11.896059
|
||
|
112 (A1)--V 10.709611 12.849186
|
||
|
113 (A1)--V 11.389362 13.965283
|
||
|
114 (B2)--V 13.002367 16.173590
|
||
|
115 (A1)--V 24.561063 54.635191
|
||
|
Total kinetic energy from orbitals= 4.127044010954D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.41136 231.22327 82.50621 77.12778
|
||
|
2 H(1) 0.01320 29.49788 10.52558 9.83943
|
||
|
3 H(1) 0.01320 29.49788 10.52558 9.83943
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.699208 -1.092308 0.393100
|
||
|
2 Atom -0.052042 0.094346 -0.042304
|
||
|
3 Atom -0.052042 0.094346 -0.042304
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.079508
|
||
|
3 Atom 0.000000 0.000000 0.079508
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0923 -146.577 -52.302 -48.893 0.0000 1.0000 0.0000
|
||
|
1 C(13) Bbb 0.3931 52.750 18.823 17.596 0.0000 0.0000 1.0000
|
||
|
Bcc 0.6992 93.827 33.480 31.297 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0788 -42.050 -15.004 -14.026 0.0000 0.4173 0.9088
|
||
|
2 H(1) Bbb -0.0520 -27.767 -9.908 -9.262 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1309 69.817 24.912 23.288 0.0000 0.9088 -0.4173
|
||
|
|
||
|
Baa -0.0788 -42.050 -15.004 -14.026 0.0000 -0.4173 0.9088
|
||
|
3 H(1) Bbb -0.0520 -27.767 -9.908 -9.262 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1309 69.817 24.912 23.288 0.0000 0.9088 0.4173
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sun Mar 31 08:29:39 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\C1H2(3)\LOOS\31-Mar-2019
|
||
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
|
||
|
\0,3\C\H,1,1.08097342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09
|
||
|
RevD.01\State=3-B1\HF=-38.9344873\MP2=-39.0927884\MP3=-39.1091383\PUHF
|
||
|
=-38.9344873\PMP2-0=-39.0927884\MP4SDQ=-39.1108918\CCSD=-39.1113624\CC
|
||
|
SD(T)=-39.1155308\RMSD=7.927e-10\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY,
|
||
|
AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM
|
||
|
A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE
|
||
|
ITS TRIUMPHS IN PHYSICS AND CHEMISTRY.
|
||
|
-- HERMANN MINKOWSKI, 1905
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 18.1 seconds.
|
||
|
File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sun Mar 31 08:29:39 2019.
|