5509 lines
362 KiB
Plaintext
5509 lines
362 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH2_1A1.inp
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Output=CH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118023.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118024.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 CH
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H 1 CH 2 HCH
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Variables:
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CH 1.11793
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HCH 99.85526
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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 Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.117929
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3 1 0 1.101432 0.000000 -0.191345
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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 1.117929 0.000000
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3 H 1.117929 1.710950 0.000000
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Stoichiometry CH2
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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 0.179918
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2 1 0 0.000000 0.855475 -0.539754
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3 1 0 0.000000 -0.855475 -0.539754
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---------------------------------------------------------------------
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Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
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Leave Link 202 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.339995817360
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.339995817360
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.339995817360
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.339995817360
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.339995817360
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.339995817360
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.339995817360
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.339995817360
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.339995817360
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.339995817360
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0.2680000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.616613727611 -1.019987452081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.616613727611 -1.019987452081
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.616613727611 -1.019987452081
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.616613727611 -1.019987452081
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.616613727611 -1.019987452081
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.616613727611 -1.019987452081
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.616613727611 -1.019987452081
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.616613727611 -1.019987452081
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.616613727611 -1.019987452081
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.616613727611 -1.019987452081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.616613727611 -1.019987452081
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.616613727611 -1.019987452081
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.616613727611 -1.019987452081
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.616613727611 -1.019987452081
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.616613727611 -1.019987452081
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.616613727611 -1.019987452081
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.616613727611 -1.019987452081
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.616613727611 -1.019987452081
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0.2470000000D+00 0.1000000000D+01
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There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 18 symmetry adapted basis functions of B1 symmetry.
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There are 27 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
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4 alpha electrons 4 beta electrons
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nuclear repulsion energy 5.9895466256 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 Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 1.72D-04 NBF= 35 12 18 27
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
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Leave Link 302 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 4.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -38.9266563747316
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1)
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Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
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(A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2)
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(B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B1) (B2)
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(A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1)
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(A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (B2)
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(B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
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(A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1)
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(B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2)
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(B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Thu Apr 4 22:13:00 2019, MaxMem= 13421772800 cpu: 5.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618.
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IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
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LenX= 13417043456 LenY= 13417031990
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -38.8652961777465
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DIIS: error= 2.24D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.8652961777465 IErMin= 1 ErrMin= 2.24D-02
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ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 6.05D-02
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IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.421 Goal= None Shift= 0.000
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GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
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RMSDP=2.04D-03 MaxDP=4.49D-02 OVMax= 6.80D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -38.8911194476889 Delta-E= -0.025823269942 Rises=F Damp=F
|
|
DIIS: error= 5.51D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -38.8911194476889 IErMin= 2 ErrMin= 5.51D-03
|
|
ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 6.05D-02
|
|
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02
|
|
Coeff-Com: 0.224D-01 0.978D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.212D-01 0.979D+00
|
|
Gap= 0.437 Goal= None Shift= 0.000
|
|
RMSDP=6.67D-04 MaxDP=3.19D-02 DE=-2.58D-02 OVMax= 2.00D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -38.8926062076189 Delta-E= -0.001486759930 Rises=F Damp=F
|
|
DIIS: error= 1.50D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -38.8926062076189 IErMin= 3 ErrMin= 1.50D-03
|
|
ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 1.92D-03
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
|
|
Coeff-Com: -0.170D-01 0.154D+00 0.863D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.168D-01 0.151D+00 0.865D+00
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=6.33D-05 MaxDP=1.40D-03 DE=-1.49D-03 OVMax= 4.36D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -38.8927156901451 Delta-E= -0.000109482526 Rises=F Damp=F
|
|
DIIS: error= 2.92D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.8927156901451 IErMin= 4 ErrMin= 2.92D-04
|
|
ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.79D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
|
|
Coeff-Com: 0.447D-02-0.580D-01-0.267D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.446D-02-0.578D-01-0.266D+00 0.132D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-05 MaxDP=6.05D-04 DE=-1.09D-04 OVMax= 1.54D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.8927207472197 Delta-E= -0.000005057075 Rises=F Damp=F
|
|
DIIS: error= 7.20D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.8927207472197 IErMin= 5 ErrMin= 7.20D-05
|
|
ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 1.73D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01
|
|
Coeff: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-05 MaxDP=3.61D-04 DE=-5.06D-06 OVMax= 5.01D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.8927210383711 Delta-E= -0.000000291151 Rises=F Damp=F
|
|
DIIS: error= 7.39D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.8927210383711 IErMin= 6 ErrMin= 7.39D-06
|
|
ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.91D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01
|
|
Coeff: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=1.46D-06 MaxDP=6.25D-05 DE=-2.91D-07 OVMax= 8.19D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.8927210441789 Delta-E= -0.000000005808 Rises=F Damp=F
|
|
DIIS: error= 1.23D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.8927210441789 IErMin= 7 ErrMin= 1.23D-06
|
|
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.21D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00
|
|
Coeff-Com: 0.132D+01
|
|
Coeff: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00
|
|
Coeff: 0.132D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=1.26D-07 MaxDP=2.45D-06 DE=-5.81D-09 OVMax= 9.96D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.8927210442842 Delta-E= -0.000000000105 Rises=F Damp=F
|
|
DIIS: error= 3.40D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.8927210442842 IErMin= 8 ErrMin= 3.40D-07
|
|
ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.21D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01
|
|
Coeff-Com: -0.427D+00 0.137D+01
|
|
Coeff: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01
|
|
Coeff: -0.427D+00 0.137D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=3.62D-08 MaxDP=1.15D-06 DE=-1.05D-10 OVMax= 2.48D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.8927210442902 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 4.28D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.8927210442902 IErMin= 9 ErrMin= 4.28D-08
|
|
ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.35D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03
|
|
Coeff-Com: 0.383D-01-0.280D+00 0.124D+01
|
|
Coeff: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03
|
|
Coeff: 0.383D-01-0.280D+00 0.124D+01
|
|
Gap= 0.424 Goal= None Shift= 0.000
|
|
RMSDP=7.07D-09 MaxDP=2.25D-07 DE=-6.03D-12 OVMax= 2.86D-07
|
|
|
|
SCF Done: E(ROHF) = -38.8927210443 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.71D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.882123609594D+01 PE=-1.022921625875D+02 EE= 1.858865882163D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 18.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.29D-04
|
|
Largest core mixing into a valence orbital is 3.67D-05
|
|
Largest valence mixing into a core orbital is 2.29D-04
|
|
Largest core mixing into a valence orbital is 3.67D-05
|
|
Range of M.O.s used for correlation: 2 92
|
|
NBasis= 92 NAE= 4 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 91 NOA= 3 NOB= 3 NVA= 88 NVB= 88
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.25457839D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.25457839D+02
|
|
|
|
Singles contribution to E2= -0.3485429657D-14
|
|
Leave Link 801 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 7.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 13421363660
|
|
LASXX= 282662 LTotXX= 282662 LenRXX= 577530
|
|
LTotAB= 294868 MaxLAS= 1034670 LenRXY= 0
|
|
NonZer= 860192 LenScr= 1769472 LnRSAI= 1034670
|
|
LnScr1= 2162688 LExtra= 0 Total= 5544360
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 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.
|
|
ModeAB= 4 MOrb= 3 LenV= 13421363660
|
|
LASXX= 282662 LTotXX= 282662 LenRXX= 557230
|
|
LTotAB= 274568 MaxLAS= 1034670 LenRXY= 0
|
|
NonZer= 839892 LenScr= 1769472 LnRSAI= 1034670
|
|
LnScr1= 2162688 LExtra= 0 Total= 5524060
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.3762751429D-02 E2= -0.1045413251D-01
|
|
alpha-beta T2 = 0.4140965181D-01 E2= -0.1205128164D+00
|
|
beta-beta T2 = 0.3762751429D-02 E2= -0.1045413251D-01
|
|
ANorm= 0.1024175353D+01
|
|
E2 = -0.1414210814D+00 EUMP2 = -0.39034142125705D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.38892721044D+02 E(PMP2)= -0.39034142126D+02
|
|
Leave Link 804 at Thu Apr 4 22:13:02 2019, MaxMem= 13421772800 cpu: 13.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.22941873D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.4020927D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1383085778
|
|
E3= -0.19759325D-01 EROMP3= -0.39053901451D+02
|
|
E4(SDQ)= -0.32136599D-02 ROMP4(SDQ)= -0.39057115111D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.13823853 E(Corr)= -39.030959578
|
|
NORM(A)= 0.10228688D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.5980345D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1411480471
|
|
DE(Corr)= -0.15756691 E(CORR)= -39.050287956 Delta=-1.93D-02
|
|
NORM(A)= 0.10240749D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.4490463D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1490258014
|
|
DE(Corr)= -0.15832981 E(CORR)= -39.051050858 Delta=-7.63D-04
|
|
NORM(A)= 0.10282404D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.0152305D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1650918510
|
|
DE(Corr)= -0.16070415 E(CORR)= -39.053425192 Delta=-2.37D-03
|
|
NORM(A)= 0.10407707D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.1363923D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1642472014
|
|
DE(Corr)= -0.16598593 E(CORR)= -39.058706971 Delta=-5.28D-03
|
|
NORM(A)= 0.10409503D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.4120737D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1666342796
|
|
DE(Corr)= -0.16581645 E(CORR)= -39.058537494 Delta= 1.69D-04
|
|
NORM(A)= 0.10437397D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.4874913D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1666254061
|
|
DE(Corr)= -0.16662398 E(CORR)= -39.059345023 Delta=-8.08D-04
|
|
NORM(A)= 0.10438009D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 8.6974413D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1666171130
|
|
DE(Corr)= -0.16662272 E(CORR)= -39.059343764 Delta= 1.26D-06
|
|
NORM(A)= 0.10437864D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.0516416D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1666172758
|
|
DE(Corr)= -0.16661581 E(CORR)= -39.059336859 Delta= 6.90D-06
|
|
NORM(A)= 0.10437974D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.2498612D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1666188601
|
|
DE(Corr)= -0.16661772 E(CORR)= -39.059338763 Delta=-1.90D-06
|
|
NORM(A)= 0.10438007D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.0575848D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1666190167
|
|
DE(Corr)= -0.16661880 E(CORR)= -39.059339847 Delta=-1.08D-06
|
|
NORM(A)= 0.10438013D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.1463629D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1666189976
|
|
DE(Corr)= -0.16661898 E(CORR)= -39.059340020 Delta=-1.73D-07
|
|
NORM(A)= 0.10438014D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.7337117D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1666189368
|
|
DE(Corr)= -0.16661895 E(CORR)= -39.059339993 Delta= 2.71D-08
|
|
NORM(A)= 0.10438013D+01
|
|
CI/CC converged in 13 iterations to DelEn= 2.71D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.32D-02
|
|
Time for triples= 3744.61 seconds.
|
|
T4(CCSD)= -0.52166408D-02
|
|
T5(CCSD)= 0.91988167D-04
|
|
CCSD(T)= -0.39064464646D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 4036.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1)
|
|
Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
|
|
(A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2)
|
|
(B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
|
|
(A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B1)
|
|
(A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2)
|
|
(B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
|
|
(A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1)
|
|
(A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2)
|
|
(B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985
|
|
Alpha virt. eigenvalues -- 0.02448 0.02853 0.04755 0.09465 0.12175
|
|
Alpha virt. eigenvalues -- 0.12920 0.14275 0.21858 0.24191 0.25815
|
|
Alpha virt. eigenvalues -- 0.26708 0.28059 0.33840 0.35303 0.37293
|
|
Alpha virt. eigenvalues -- 0.37827 0.39560 0.39935 0.41636 0.42819
|
|
Alpha virt. eigenvalues -- 0.62532 0.63448 0.63705 0.70141 0.81695
|
|
Alpha virt. eigenvalues -- 0.83248 0.84680 0.85042 0.93575 0.94755
|
|
Alpha virt. eigenvalues -- 0.95903 0.98430 1.02402 1.03207 1.06546
|
|
Alpha virt. eigenvalues -- 1.07911 1.10864 1.13212 1.16901 1.27372
|
|
Alpha virt. eigenvalues -- 1.28615 1.29890 1.32935 1.43975 1.44670
|
|
Alpha virt. eigenvalues -- 1.51975 1.53523 1.62073 1.69892 1.82745
|
|
Alpha virt. eigenvalues -- 1.95997 1.96123 2.05688 2.16748 2.82402
|
|
Alpha virt. eigenvalues -- 2.87262 2.92570 3.06568 3.22260 3.28218
|
|
Alpha virt. eigenvalues -- 3.34122 3.40631 3.47637 3.52179 3.56667
|
|
Alpha virt. eigenvalues -- 3.61564 3.64164 3.70281 3.73490 3.85738
|
|
Alpha virt. eigenvalues -- 3.96841 4.00359 4.18873 4.19741 4.33596
|
|
Alpha virt. eigenvalues -- 4.49707 4.55853 4.66808 4.84614 4.97965
|
|
Alpha virt. eigenvalues -- 5.01691 5.14640 5.22153 5.30863 5.56935
|
|
Alpha virt. eigenvalues -- 5.61647 6.50615 13.98867
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
|
|
Eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 0.02448
|
|
1 1 C 1S 0.97916 -0.17448 0.00000 -0.08934 0.00000
|
|
2 2S -0.00879 0.44514 0.00000 0.24763 0.00000
|
|
3 3S 0.04061 0.10165 0.00000 0.06354 0.00000
|
|
4 4S 0.00701 0.32845 0.00000 0.32142 0.00000
|
|
5 5S 0.00057 0.01982 0.00000 0.04800 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17688
|
|
7 6PY 0.00000 0.00000 0.24076 0.00000 0.00000
|
|
8 6PZ -0.00286 -0.07148 0.00000 0.27014 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.25984
|
|
10 7PY 0.00000 0.00000 0.31926 0.00000 0.00000
|
|
11 7PZ 0.00192 -0.11475 0.00000 0.35689 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.35048
|
|
13 8PY 0.00000 0.00000 0.25762 0.00000 0.00000
|
|
14 8PZ -0.00016 -0.05383 0.00000 0.25872 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.61842
|
|
16 9PY 0.00000 0.00000 0.01841 0.00000 0.00000
|
|
17 9PZ 0.00002 -0.00023 0.00000 0.02516 0.00000
|
|
18 10D 0 0.00031 0.00466 0.00000 -0.00964 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00557
|
|
20 10D-1 0.00000 0.00000 -0.02565 0.00000 0.00000
|
|
21 10D+2 -0.00062 -0.01028 0.00000 0.00575 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00045 0.01163 0.00000 -0.02177 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01136
|
|
25 11D-1 0.00000 0.00000 -0.05957 0.00000 0.00000
|
|
26 11D+2 0.00008 -0.02281 0.00000 0.00735 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00037 0.00344 0.00000 -0.01842 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.10398
|
|
30 12D-1 0.00000 0.00000 -0.04190 0.00000 0.00000
|
|
31 12D+2 -0.00008 -0.00650 0.00000 -0.00020 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00019 0.00239 0.00000 -0.00281 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00290
|
|
35 13F-1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
36 13F+2 0.00034 0.00483 0.00000 0.00100 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 0.00192
|
|
39 13F-3 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
40 14F 0 -0.00010 0.00133 0.00000 -0.00069 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00394
|
|
42 14F-1 0.00000 0.00000 0.00867 0.00000 0.00000
|
|
43 14F+2 -0.00050 0.00623 0.00000 0.00270 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 0.00153
|
|
46 14F-3 0.00000 0.00000 -0.00134 0.00000 0.00000
|
|
47 2 H 1S 0.00038 0.10940 0.14172 -0.06792 0.00000
|
|
48 2S 0.00126 0.10786 0.18729 -0.11946 0.00000
|
|
49 3S -0.00289 -0.02961 -0.05053 -0.06921 0.00000
|
|
50 4S -0.00010 -0.00260 -0.01466 -0.00280 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00638
|
|
52 5PY 0.00008 -0.00933 -0.00681 0.00676 0.00000
|
|
53 5PZ -0.00008 0.00644 0.00962 0.00125 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.01944
|
|
55 6PY -0.00019 0.00039 0.00470 0.00860 0.00000
|
|
56 6PZ -0.00034 -0.00284 0.00755 0.01083 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.06977
|
|
58 7PY 0.00066 0.01282 0.02081 -0.00317 0.00000
|
|
59 7PZ -0.00117 -0.01185 -0.02095 0.00154 0.00000
|
|
60 8D 0 -0.00011 -0.00022 0.00128 0.00187 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
62 8D-1 0.00036 -0.00183 -0.00272 0.00065 0.00000
|
|
63 8D+2 0.00012 -0.00088 -0.00032 0.00161 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00228
|
|
65 9D 0 -0.00026 -0.00032 0.00065 0.00188 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174
|
|
67 9D-1 0.00025 0.00333 0.00124 -0.00315 0.00000
|
|
68 9D+2 0.00001 0.00288 0.00107 -0.00223 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00796
|
|
70 3 H 1S 0.00038 0.10940 -0.14172 -0.06792 0.00000
|
|
71 2S 0.00126 0.10786 -0.18729 -0.11946 0.00000
|
|
72 3S -0.00289 -0.02961 0.05053 -0.06921 0.00000
|
|
73 4S -0.00010 -0.00260 0.01466 -0.00280 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00638
|
|
75 5PY -0.00008 0.00933 -0.00681 -0.00676 0.00000
|
|
76 5PZ -0.00008 0.00644 -0.00962 0.00125 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.01944
|
|
78 6PY 0.00019 -0.00039 0.00470 -0.00860 0.00000
|
|
79 6PZ -0.00034 -0.00284 -0.00755 0.01083 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 -0.06977
|
|
81 7PY -0.00066 -0.01282 0.02081 0.00317 0.00000
|
|
82 7PZ -0.00117 -0.01185 0.02095 0.00154 0.00000
|
|
83 8D 0 -0.00011 -0.00022 -0.00128 0.00187 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
85 8D-1 -0.00036 0.00183 -0.00272 -0.00065 0.00000
|
|
86 8D+2 0.00012 -0.00088 0.00032 0.00161 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00228
|
|
88 9D 0 -0.00026 -0.00032 -0.00065 0.00188 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174
|
|
90 9D-1 -0.00025 -0.00333 0.00124 0.00315 0.00000
|
|
91 9D+2 0.00001 0.00288 -0.00107 -0.00223 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00796
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.02853 0.04755 0.09465 0.12175 0.12920
|
|
1 1 C 1S -0.02326 0.00000 -0.01213 0.00000 0.00000
|
|
2 2S 0.06839 0.00000 0.01542 0.00000 0.00000
|
|
3 3S 0.00321 0.00000 -0.00171 0.00000 0.00000
|
|
4 4S 2.24623 0.00000 0.50045 0.00000 0.00000
|
|
5 5S 3.26294 0.00000 2.10440 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.17879 0.00000
|
|
7 6PY 0.00000 -0.02791 0.00000 0.00000 0.03776
|
|
8 6PZ -0.01735 0.00000 0.06952 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.18753 0.00000
|
|
10 7PY 0.00000 -0.16277 0.00000 0.00000 -0.06337
|
|
11 7PZ -0.13089 0.00000 0.02352 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.09924 0.00000
|
|
13 8PY 0.00000 -1.42856 0.00000 0.00000 -2.88556
|
|
14 8PZ -0.84771 0.00000 -0.65717 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 1.36810 0.00000
|
|
16 9PY 0.00000 -1.80592 0.00000 0.00000 -4.37772
|
|
17 9PZ -0.43658 0.00000 -1.85423 0.00000 0.00000
|
|
18 10D 0 0.00090 0.00000 -0.00088 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00459 0.00000
|
|
20 10D-1 0.00000 0.00397 0.00000 0.00000 -0.00862
|
|
21 10D+2 -0.00110 0.00000 -0.00254 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01354 0.00000 0.02924 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00304 0.00000
|
|
25 11D-1 0.00000 0.13936 0.00000 0.00000 0.20074
|
|
26 11D+2 -0.08617 0.00000 0.00410 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00165 0.00000 0.56070 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.40381 0.00000
|
|
30 12D-1 0.00000 0.38876 0.00000 0.00000 1.14656
|
|
31 12D+2 -0.18571 0.00000 0.04889 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00268 0.00000 0.00501 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00353 0.00000
|
|
35 13F-1 0.00000 -0.00419 0.00000 0.00000 -0.00155
|
|
36 13F+2 0.00589 0.00000 0.00109 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 0.00419 0.00000
|
|
39 13F-3 0.00000 0.00271 0.00000 0.00000 -0.00012
|
|
40 14F 0 0.02059 0.00000 -0.03994 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.03600 0.00000
|
|
42 14F-1 0.00000 -0.03376 0.00000 0.00000 -0.06442
|
|
43 14F+2 0.04351 0.00000 0.01513 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 -0.03098 0.00000
|
|
46 14F-3 0.00000 0.01669 0.00000 0.00000 0.05129
|
|
47 2 H 1S 0.00901 -0.01218 -0.01282 0.00000 0.02234
|
|
48 2S -0.23890 0.22569 -0.09564 0.00000 0.42314
|
|
49 3S -1.60809 2.43406 -0.94987 0.00000 4.95830
|
|
50 4S -1.51580 4.89267 -0.63131 0.00000 5.48434
|
|
51 5PX 0.00000 0.00000 0.00000 -0.00715 0.00000
|
|
52 5PY -0.00278 0.00105 -0.00098 0.00000 -0.00240
|
|
53 5PZ 0.00179 -0.00177 -0.00127 0.00000 -0.00189
|
|
54 6PX 0.00000 0.00000 0.00000 -0.02117 0.00000
|
|
55 6PY 0.06897 -0.07743 0.07112 0.00000 -0.09717
|
|
56 6PZ -0.06545 0.06002 -0.00854 0.00000 0.09526
|
|
57 7PX 0.00000 0.00000 0.00000 -0.66310 0.00000
|
|
58 7PY 0.29698 -0.56113 0.27006 0.00000 -0.42285
|
|
59 7PZ -0.31040 0.46336 0.49293 0.00000 0.66779
|
|
60 8D 0 -0.00116 -0.00025 -0.00077 0.00000 -0.00018
|
|
61 8D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
|
|
62 8D-1 0.00375 -0.00391 0.00407 0.00000 -0.00548
|
|
63 8D+2 0.00251 -0.00212 0.00372 0.00000 -0.00502
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00088 0.00000
|
|
65 9D 0 -0.00829 0.00125 0.03739 0.00000 0.01604
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.02263 0.00000
|
|
67 9D-1 0.01475 -0.03038 -0.02676 0.00000 0.00382
|
|
68 9D+2 0.00549 -0.01432 0.01641 0.00000 0.05308
|
|
69 9D-2 0.00000 0.00000 0.00000 0.05606 0.00000
|
|
70 3 H 1S 0.00901 0.01218 -0.01282 0.00000 -0.02234
|
|
71 2S -0.23890 -0.22569 -0.09564 0.00000 -0.42314
|
|
72 3S -1.60809 -2.43406 -0.94987 0.00000 -4.95830
|
|
73 4S -1.51580 -4.89267 -0.63131 0.00000 -5.48434
|
|
74 5PX 0.00000 0.00000 0.00000 -0.00715 0.00000
|
|
75 5PY 0.00278 0.00105 0.00098 0.00000 -0.00240
|
|
76 5PZ 0.00179 0.00177 -0.00127 0.00000 0.00189
|
|
77 6PX 0.00000 0.00000 0.00000 -0.02117 0.00000
|
|
78 6PY -0.06897 -0.07743 -0.07112 0.00000 -0.09717
|
|
79 6PZ -0.06545 -0.06002 -0.00854 0.00000 -0.09526
|
|
80 7PX 0.00000 0.00000 0.00000 -0.66310 0.00000
|
|
81 7PY -0.29698 -0.56113 -0.27006 0.00000 -0.42285
|
|
82 7PZ -0.31040 -0.46336 0.49293 0.00000 -0.66779
|
|
83 8D 0 -0.00116 0.00025 -0.00077 0.00000 0.00018
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
|
|
85 8D-1 -0.00375 -0.00391 -0.00407 0.00000 -0.00548
|
|
86 8D+2 0.00251 0.00212 0.00372 0.00000 0.00502
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
88 9D 0 -0.00829 -0.00125 0.03739 0.00000 -0.01604
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.02263 0.00000
|
|
90 9D-1 -0.01475 -0.03038 0.02676 0.00000 0.00382
|
|
91 9D+2 0.00549 0.01432 0.01641 0.00000 -0.05308
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.05606 0.00000
|
|
11 12 13 14 15
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.14275 0.21858 0.24191 0.25815 0.26708
|
|
1 1 C 1S 0.05665 0.00000 0.01924 0.00251 0.00000
|
|
2 2S -0.15518 0.00000 -0.04296 0.03749 0.00000
|
|
3 3S -0.08640 0.00000 -0.00770 0.03273 0.00000
|
|
4 4S 6.24020 0.00000 1.70686 2.19345 0.00000
|
|
5 5S 8.01469 0.00000 -1.06963 -1.89848 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.13908 0.00000 0.00000 0.00000
|
|
8 6PZ 0.03794 0.00000 0.04017 0.10047 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.26607 0.00000 0.00000 0.00000
|
|
11 7PZ -0.24282 0.00000 -0.08729 0.12727 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -3.81003 0.00000 0.00000 0.00000
|
|
14 8PZ -2.31964 0.00000 -1.21267 1.85318 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -1.14211 0.00000 0.00000 0.00000
|
|
17 9PZ -0.84624 0.00000 -0.02590 1.06462 0.00000
|
|
18 10D 0 0.00097 0.00000 -0.01530 0.02370 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01665 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00102 0.00000 -0.02266 -0.00203 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03400
|
|
23 11D 0 0.03132 0.00000 0.13438 -0.23484 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.42595 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.26971 0.00000 0.05266 -0.08329 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.25087
|
|
28 12D 0 -0.16715 0.00000 0.67681 -0.73339 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.75118 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.56192 0.00000 0.22385 -0.64698 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32060
|
|
33 13F 0 0.00491 0.00000 0.00554 0.00225 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.02021 0.00000 0.00000 0.00000
|
|
36 13F+2 0.01808 0.00000 0.00511 0.00399 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00281
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.01522 0.00000 0.00000 0.00000
|
|
40 14F 0 0.07197 0.00000 -0.04447 0.04258 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.08232 0.00000 0.00000 0.00000
|
|
43 14F+2 0.12485 0.00000 0.01427 -0.00258 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.12233
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.03284 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01237 -0.03944 0.04558 0.01088 0.00000
|
|
48 2S -0.70692 0.68398 -0.13336 0.03392 0.00000
|
|
49 3S -4.81226 7.17322 0.05469 0.07453 0.00000
|
|
50 4S -2.00882 2.60851 0.08244 0.28967 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00672
|
|
52 5PY 0.00262 -0.00540 0.01231 0.00554 0.00000
|
|
53 5PZ -0.00248 0.00770 0.00173 -0.00280 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.11017
|
|
55 6PY 0.22694 -0.27258 0.05524 -0.07245 0.00000
|
|
56 6PZ -0.21970 0.21974 0.02370 -0.09800 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 1.64530
|
|
58 7PY 0.88785 -2.62862 1.40240 -0.24162 0.00000
|
|
59 7PZ -1.15994 1.97584 0.54026 -1.86665 0.00000
|
|
60 8D 0 -0.00284 0.00054 -0.00083 0.00209 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00428
|
|
62 8D-1 0.01322 -0.01400 -0.00014 0.00057 0.00000
|
|
63 8D+2 0.00905 -0.00478 0.00158 -0.00865 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00303
|
|
65 9D 0 -0.03709 0.01243 0.12743 -0.19582 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.13243
|
|
67 9D-1 0.04827 -0.14364 0.02829 0.10462 0.00000
|
|
68 9D+2 0.00842 -0.11443 0.10489 -0.00612 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21015
|
|
70 3 H 1S 0.01237 0.03944 0.04558 0.01088 0.00000
|
|
71 2S -0.70692 -0.68398 -0.13336 0.03392 0.00000
|
|
72 3S -4.81226 -7.17322 0.05469 0.07453 0.00000
|
|
73 4S -2.00882 -2.60851 0.08244 0.28967 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 -0.00672
|
|
75 5PY -0.00262 -0.00540 -0.01231 -0.00554 0.00000
|
|
76 5PZ -0.00248 -0.00770 0.00173 -0.00280 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 -0.11017
|
|
78 6PY -0.22694 -0.27258 -0.05524 0.07245 0.00000
|
|
79 6PZ -0.21970 -0.21974 0.02370 -0.09800 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 -1.64530
|
|
81 7PY -0.88785 -2.62862 -1.40240 0.24162 0.00000
|
|
82 7PZ -1.15994 -1.97584 0.54026 -1.86665 0.00000
|
|
83 8D 0 -0.00284 -0.00054 -0.00083 0.00209 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00428
|
|
85 8D-1 -0.01322 -0.01400 0.00014 -0.00057 0.00000
|
|
86 8D+2 0.00905 0.00478 0.00158 -0.00865 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00303
|
|
88 9D 0 -0.03709 -0.01243 0.12743 -0.19582 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13243
|
|
90 9D-1 -0.04827 -0.14364 -0.02829 -0.10462 0.00000
|
|
91 9D+2 0.00842 0.11443 0.10489 -0.00612 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21015
|
|
16 17 18 19 20
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.28059 0.33840 0.35303 0.37293 0.37827
|
|
1 1 C 1S 0.00000 0.00000 -0.02968 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03054 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.09154 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.27392 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 6.69374 0.00000 0.00000
|
|
6 6PX 0.07802 0.00000 0.00000 0.10508 0.00000
|
|
7 6PY 0.00000 0.03058 0.00000 0.00000 -0.00268
|
|
8 6PZ 0.00000 0.00000 -0.07610 0.00000 0.00000
|
|
9 7PX 0.22224 0.00000 0.00000 0.28093 0.00000
|
|
10 7PY 0.00000 0.08751 0.00000 0.00000 -0.05502
|
|
11 7PZ 0.00000 0.00000 -0.49456 0.00000 0.00000
|
|
12 8PX 2.11512 0.00000 0.00000 3.44345 0.00000
|
|
13 8PY 0.00000 4.67256 0.00000 0.00000 -3.62734
|
|
14 8PZ 0.00000 0.00000 -3.78858 0.00000 0.00000
|
|
15 9PX 0.52486 0.00000 0.00000 1.04607 0.00000
|
|
16 9PY 0.00000 3.08906 0.00000 0.00000 -1.52723
|
|
17 9PZ 0.00000 0.00000 -1.74977 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01991 0.00000 0.00000
|
|
19 10D+1 0.03049 0.00000 0.00000 -0.01313 0.00000
|
|
20 10D-1 0.00000 -0.00785 0.00000 0.00000 -0.00243
|
|
21 10D+2 0.00000 0.00000 -0.01847 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.05277 0.00000 0.00000
|
|
24 11D+1 -0.21272 0.00000 0.00000 -0.16825 0.00000
|
|
25 11D-1 0.00000 -0.20455 0.00000 0.00000 0.60836
|
|
26 11D+2 0.00000 0.00000 -0.32039 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 1.38116 0.00000 0.00000
|
|
29 12D+1 -0.03367 0.00000 0.00000 -2.32220 0.00000
|
|
30 12D-1 0.00000 -1.71157 0.00000 0.00000 3.21860
|
|
31 12D+2 0.00000 0.00000 -1.34323 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.02270 0.00000 0.00000
|
|
34 13F+1 0.00474 0.00000 0.00000 -0.01838 0.00000
|
|
35 13F-1 0.00000 0.00593 0.00000 0.00000 0.00871
|
|
36 13F+2 0.00000 0.00000 0.01350 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00855 0.00000 0.00000 0.01023 0.00000
|
|
39 13F-3 0.00000 0.00760 0.00000 0.00000 0.00518
|
|
40 14F 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
41 14F+1 -0.01549 0.00000 0.00000 0.16683 0.00000
|
|
42 14F-1 0.00000 -0.01878 0.00000 0.00000 -0.45255
|
|
43 14F+2 0.00000 0.00000 0.26706 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.12156 0.00000 0.00000 -0.13226 0.00000
|
|
46 14F-3 0.00000 -0.14110 0.00000 0.00000 0.02570
|
|
47 2 H 1S 0.00000 0.04628 0.03149 0.00000 -0.02842
|
|
48 2S 0.00000 -0.40461 -1.09725 0.00000 0.93966
|
|
49 3S 0.00000 -3.91532 -5.35237 0.00000 8.07229
|
|
50 4S 0.00000 -2.55694 -1.06731 0.00000 1.36717
|
|
51 5PX -0.00152 0.00000 0.00000 0.01781 0.00000
|
|
52 5PY 0.00000 0.00922 -0.00782 0.00000 0.00485
|
|
53 5PZ 0.00000 0.00487 -0.00138 0.00000 0.00831
|
|
54 6PX -0.09994 0.00000 0.00000 -0.18665 0.00000
|
|
55 6PY 0.00000 -0.07859 0.29397 0.00000 -0.31790
|
|
56 6PZ 0.00000 -0.13646 -0.22060 0.00000 -0.01802
|
|
57 7PX -1.51360 0.00000 0.00000 -2.65406 0.00000
|
|
58 7PY 0.00000 -1.85046 0.32684 0.00000 -1.88419
|
|
59 7PZ 0.00000 -1.67075 0.61958 0.00000 -1.21831
|
|
60 8D 0 0.00000 0.00461 -0.00511 0.00000 0.00241
|
|
61 8D+1 0.00390 0.00000 0.00000 0.00212 0.00000
|
|
62 8D-1 0.00000 -0.00201 0.02375 0.00000 -0.01146
|
|
63 8D+2 0.00000 0.01142 0.01075 0.00000 -0.00029
|
|
64 8D-2 0.00139 0.00000 0.00000 -0.00794 0.00000
|
|
65 9D 0 0.00000 -0.21993 -0.02196 0.00000 -0.30207
|
|
66 9D+1 -0.17783 0.00000 0.00000 -0.11653 0.00000
|
|
67 9D-1 0.00000 -0.01665 -0.10736 0.00000 0.16961
|
|
68 9D+2 0.00000 -0.28952 0.00181 0.00000 -0.06214
|
|
69 9D-2 0.13499 0.00000 0.00000 0.26369 0.00000
|
|
70 3 H 1S 0.00000 -0.04628 0.03149 0.00000 0.02842
|
|
71 2S 0.00000 0.40461 -1.09725 0.00000 -0.93966
|
|
72 3S 0.00000 3.91532 -5.35237 0.00000 -8.07229
|
|
73 4S 0.00000 2.55694 -1.06731 0.00000 -1.36717
|
|
74 5PX -0.00152 0.00000 0.00000 0.01781 0.00000
|
|
75 5PY 0.00000 0.00922 0.00782 0.00000 0.00485
|
|
76 5PZ 0.00000 -0.00487 -0.00138 0.00000 -0.00831
|
|
77 6PX -0.09994 0.00000 0.00000 -0.18665 0.00000
|
|
78 6PY 0.00000 -0.07859 -0.29397 0.00000 -0.31790
|
|
79 6PZ 0.00000 0.13646 -0.22060 0.00000 0.01802
|
|
80 7PX -1.51360 0.00000 0.00000 -2.65406 0.00000
|
|
81 7PY 0.00000 -1.85046 -0.32684 0.00000 -1.88419
|
|
82 7PZ 0.00000 1.67075 0.61958 0.00000 1.21831
|
|
83 8D 0 0.00000 -0.00461 -0.00511 0.00000 -0.00241
|
|
84 8D+1 0.00390 0.00000 0.00000 0.00212 0.00000
|
|
85 8D-1 0.00000 -0.00201 -0.02375 0.00000 -0.01146
|
|
86 8D+2 0.00000 -0.01142 0.01075 0.00000 0.00029
|
|
87 8D-2 -0.00139 0.00000 0.00000 0.00794 0.00000
|
|
88 9D 0 0.00000 0.21993 -0.02196 0.00000 0.30207
|
|
89 9D+1 -0.17783 0.00000 0.00000 -0.11653 0.00000
|
|
90 9D-1 0.00000 -0.01665 0.10736 0.00000 0.16961
|
|
91 9D+2 0.00000 0.28952 0.00181 0.00000 0.06214
|
|
92 9D-2 -0.13499 0.00000 0.00000 -0.26369 0.00000
|
|
21 22 23 24 25
|
|
(A2)--V (A1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.39560 0.39935 0.41636 0.42819 0.62532
|
|
1 1 C 1S 0.00000 -0.05205 -0.06173 0.00000 0.00000
|
|
2 2S 0.00000 0.28990 0.16234 0.00000 0.00000
|
|
3 3S 0.00000 0.07859 -0.02165 0.00000 0.00000
|
|
4 4S 0.00000 13.33358 10.42332 0.00000 0.00000
|
|
5 5S 0.00000 4.63443 5.41273 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.17085 0.05887
|
|
8 6PZ 0.00000 -0.05362 0.02456 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.08160 0.39256
|
|
11 7PZ 0.00000 -0.59548 -0.35597 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -10.61390 5.88287
|
|
14 8PZ 0.00000 -3.90631 -1.03152 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -2.14457 1.09052
|
|
17 9PZ 0.00000 -0.48331 0.12486 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00393 -0.00741 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 0.01016 0.04644
|
|
21 10D+2 0.00000 0.00170 -0.00073 0.00000 0.00000
|
|
22 10D-2 -0.00604 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.14780 -0.21179 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 0.75462 -0.58281
|
|
26 11D+2 0.00000 -0.14179 -0.52247 0.00000 0.00000
|
|
27 11D-2 -0.26707 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.76581 -2.74976 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 1.61741 -2.59589
|
|
31 12D+2 0.00000 0.88548 -2.27038 0.00000 0.00000
|
|
32 12D-2 -2.93408 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.01376 -0.00245 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 -0.02711 0.00784
|
|
36 13F+2 0.00000 0.03160 0.02121 0.00000 0.00000
|
|
37 13F-2 -0.01901 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 0.01846 -0.01508
|
|
40 14F 0 0.00000 -0.06350 0.32834 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 -0.07944 0.31793
|
|
43 14F+2 0.00000 -0.05424 0.26644 0.00000 0.00000
|
|
44 14F-2 0.31340 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 0.07186 -0.09180
|
|
47 2 H 1S 0.00000 -0.00187 -0.00494 0.02049 -0.07213
|
|
48 2S 0.00000 -0.47806 -1.14634 1.18835 -2.43181
|
|
49 3S 0.00000 -7.41014 -6.77257 20.30951 -3.83396
|
|
50 4S 0.00000 -0.97071 -0.87861 2.96005 -1.04054
|
|
51 5PX -0.01946 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.01760 0.00865 0.01414 0.03722
|
|
53 5PZ 0.00000 0.00364 0.02119 -0.01995 -0.01984
|
|
54 6PX 0.27000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.34030 0.12965 -0.53196 0.11485
|
|
56 6PZ 0.00000 -0.17393 -0.48738 0.46002 0.00286
|
|
57 7PX 3.05286 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 3.24813 -0.41996 -5.76140 -0.69100
|
|
59 7PZ 0.00000 -1.67014 -3.25297 3.90584 -0.57345
|
|
60 8D 0 0.00000 -0.00427 -0.00406 0.00010 0.00989
|
|
61 8D+1 -0.00681 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00654 0.01813 -0.02659 0.01042
|
|
63 8D+2 0.00000 0.01038 0.00481 -0.01108 0.00642
|
|
64 8D-2 0.00116 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.06253 -0.23026 0.01903 -0.05151
|
|
66 9D+1 0.25973 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.22465 0.12117 -0.26004 -0.01050
|
|
68 9D+2 0.00000 0.16457 -0.11651 -0.20214 -0.16319
|
|
69 9D-2 -0.24069 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 -0.00187 -0.00494 -0.02049 0.07213
|
|
71 2S 0.00000 -0.47806 -1.14634 -1.18835 2.43181
|
|
72 3S 0.00000 -7.41014 -6.77257 -20.30951 3.83396
|
|
73 4S 0.00000 -0.97071 -0.87861 -2.96005 1.04054
|
|
74 5PX 0.01946 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.01760 -0.00865 0.01414 0.03722
|
|
76 5PZ 0.00000 0.00364 0.02119 0.01995 0.01984
|
|
77 6PX -0.27000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 -0.34030 -0.12965 -0.53196 0.11485
|
|
79 6PZ 0.00000 -0.17393 -0.48738 -0.46002 -0.00286
|
|
80 7PX -3.05286 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -3.24813 0.41996 -5.76140 -0.69100
|
|
82 7PZ 0.00000 -1.67014 -3.25297 -3.90584 0.57345
|
|
83 8D 0 0.00000 -0.00427 -0.00406 -0.00010 -0.00989
|
|
84 8D+1 0.00681 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.00654 -0.01813 -0.02659 0.01042
|
|
86 8D+2 0.00000 0.01038 0.00481 0.01108 -0.00642
|
|
87 8D-2 0.00116 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.06253 -0.23026 -0.01903 0.05151
|
|
89 9D+1 -0.25973 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.22465 -0.12117 -0.26004 -0.01050
|
|
91 9D+2 0.00000 0.16457 -0.11651 0.20214 0.16319
|
|
92 9D-2 -0.24069 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(A1)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.63448 0.63705 0.70141 0.81695 0.83248
|
|
1 1 C 1S 0.05741 0.00000 0.02422 0.00000 0.00021
|
|
2 2S -0.03780 0.00000 -0.11972 0.00000 -0.04131
|
|
3 3S 0.15943 0.00000 -0.13625 0.00000 -0.09335
|
|
4 4S -5.41283 0.00000 5.36927 0.00000 2.80432
|
|
5 5S -3.35817 0.00000 4.24572 0.00000 0.83987
|
|
6 6PX 0.00000 -0.27115 0.00000 0.00767 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.18241 0.00000 0.22959 0.00000 -0.04507
|
|
9 7PX 0.00000 -0.55091 0.00000 0.22401 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.12368 0.00000 0.07159 0.00000 -0.08551
|
|
12 8PX 0.00000 4.63574 0.00000 -0.45685 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 7.25904 0.00000 -3.54762 0.00000 -0.23526
|
|
15 9PX 0.00000 0.04935 0.00000 -0.02481 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.69079 0.00000 -0.75673 0.00000 0.04228
|
|
18 10D 0 0.02804 0.00000 -0.01022 0.00000 0.01236
|
|
19 10D+1 0.00000 0.03088 0.00000 -0.01966 0.00000
|
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 10D+2 -0.01297 0.00000 -0.01327 0.00000 0.02433
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.59170 0.00000 0.19024 0.00000 -0.64930
|
|
24 11D+1 0.00000 -0.45784 0.00000 -0.06260 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.32211 0.00000 -0.61522 0.00000 -0.69440
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -2.26866 0.00000 0.55544 0.00000 0.15045
|
|
29 12D+1 0.00000 -1.23335 0.00000 0.87548 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 12D+2 0.12894 0.00000 0.05416 0.00000 -0.83172
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00281 0.00000 0.00599 0.00000 0.03170
|
|
34 13F+1 0.00000 0.01761 0.00000 0.01152 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.03442 0.00000 0.04127 0.00000 0.03825
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01465 0.00000 0.02583 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.02002 0.00000 0.04425 0.00000 0.02079
|
|
41 14F+1 0.00000 0.04090 0.00000 -0.21247 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.35146 0.00000 0.17065 0.00000 0.13556
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.21136 0.00000 -0.28076 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00336 0.00000 0.11033 0.00000 0.01247
|
|
48 2S 2.44203 0.00000 -0.31502 0.00000 -1.02027
|
|
49 3S 3.19085 0.00000 -4.57405 0.00000 -1.28338
|
|
50 4S 0.47488 0.00000 -0.60834 0.00000 -0.09076
|
|
51 5PX 0.00000 0.03806 0.00000 -0.00803 0.00000
|
|
52 5PY -0.00797 0.00000 -0.01204 0.00000 0.00170
|
|
53 5PZ 0.03502 0.00000 -0.00630 0.00000 -0.01763
|
|
54 6PX 0.00000 -0.47352 0.00000 0.12258 0.00000
|
|
55 6PY -0.44864 0.00000 0.60708 0.00000 0.28547
|
|
56 6PZ 0.06532 0.00000 -0.24607 0.00000 -0.07979
|
|
57 7PX 0.00000 -1.98252 0.00000 0.18553 0.00000
|
|
58 7PY -1.25085 0.00000 0.51771 0.00000 -0.59365
|
|
59 7PZ -1.89848 0.00000 0.08868 0.00000 -0.71284
|
|
60 8D 0 0.00021 0.00000 -0.00448 0.00000 0.01085
|
|
61 8D+1 0.00000 0.00299 0.00000 0.03454 0.00000
|
|
62 8D-1 -0.02490 0.00000 0.02127 0.00000 0.02805
|
|
63 8D+2 -0.02158 0.00000 0.02985 0.00000 -0.01202
|
|
64 8D-2 0.00000 0.00833 0.00000 0.01978 0.00000
|
|
65 9D 0 -0.26823 0.00000 0.04765 0.00000 -0.80043
|
|
66 9D+1 0.00000 -0.37826 0.00000 -0.75168 0.00000
|
|
67 9D-1 0.27769 0.00000 -0.14054 0.00000 -0.23722
|
|
68 9D+2 -0.13911 0.00000 -0.15025 0.00000 0.06006
|
|
69 9D-2 0.00000 0.32848 0.00000 -0.43909 0.00000
|
|
70 3 H 1S -0.00336 0.00000 0.11033 0.00000 0.01247
|
|
71 2S 2.44203 0.00000 -0.31502 0.00000 -1.02027
|
|
72 3S 3.19085 0.00000 -4.57405 0.00000 -1.28338
|
|
73 4S 0.47488 0.00000 -0.60834 0.00000 -0.09076
|
|
74 5PX 0.00000 0.03806 0.00000 -0.00803 0.00000
|
|
75 5PY 0.00797 0.00000 0.01204 0.00000 -0.00170
|
|
76 5PZ 0.03502 0.00000 -0.00630 0.00000 -0.01763
|
|
77 6PX 0.00000 -0.47352 0.00000 0.12258 0.00000
|
|
78 6PY 0.44864 0.00000 -0.60708 0.00000 -0.28547
|
|
79 6PZ 0.06532 0.00000 -0.24607 0.00000 -0.07979
|
|
80 7PX 0.00000 -1.98252 0.00000 0.18553 0.00000
|
|
81 7PY 1.25085 0.00000 -0.51771 0.00000 0.59365
|
|
82 7PZ -1.89848 0.00000 0.08868 0.00000 -0.71284
|
|
83 8D 0 0.00021 0.00000 -0.00448 0.00000 0.01085
|
|
84 8D+1 0.00000 0.00299 0.00000 0.03454 0.00000
|
|
85 8D-1 0.02490 0.00000 -0.02127 0.00000 -0.02805
|
|
86 8D+2 -0.02158 0.00000 0.02985 0.00000 -0.01202
|
|
87 8D-2 0.00000 -0.00833 0.00000 -0.01978 0.00000
|
|
88 9D 0 -0.26823 0.00000 0.04765 0.00000 -0.80043
|
|
89 9D+1 0.00000 -0.37826 0.00000 -0.75168 0.00000
|
|
90 9D-1 -0.27769 0.00000 0.14054 0.00000 0.23722
|
|
91 9D+2 -0.13911 0.00000 -0.15025 0.00000 0.06006
|
|
92 9D-2 0.00000 -0.32848 0.00000 0.43909 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.84680 0.85042 0.93575 0.94755 0.95903
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.13689
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.37856
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22792
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 25.45784
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.98850
|
|
6 6PX 0.00000 0.00000 -0.06515 0.00000 0.00000
|
|
7 6PY 0.29309 0.00000 0.00000 0.13614 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.14215
|
|
9 7PX 0.00000 0.00000 0.65176 0.00000 0.00000
|
|
10 7PY -0.27022 0.00000 0.00000 -0.44389 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.65491
|
|
12 8PX 0.00000 0.00000 2.35576 0.00000 0.00000
|
|
13 8PY -15.96632 0.00000 0.00000 -8.61359 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -6.04943
|
|
15 9PX 0.00000 0.00000 0.43026 0.00000 0.00000
|
|
16 9PY -2.48430 0.00000 0.00000 -0.85420 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.59678
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02315
|
|
19 10D+1 0.00000 0.00000 0.03692 0.00000 0.00000
|
|
20 10D-1 -0.00860 0.00000 0.00000 -0.03326 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.03664
|
|
22 10D-2 0.00000 0.04513 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01973
|
|
24 11D+1 0.00000 0.00000 -0.98060 0.00000 0.00000
|
|
25 11D-1 1.10804 0.00000 0.00000 2.00032 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.92940
|
|
27 11D-2 0.00000 -1.27353 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.37408
|
|
29 12D+1 0.00000 0.00000 -0.56181 0.00000 0.00000
|
|
30 12D-1 3.17826 0.00000 0.00000 2.95138 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -1.23905
|
|
32 12D-2 0.00000 -0.38267 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.05318
|
|
34 13F+1 0.00000 0.00000 0.00771 0.00000 0.00000
|
|
35 13F-1 -0.04039 0.00000 0.00000 -0.04379 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.08871
|
|
37 13F-2 0.00000 0.01413 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.02132 0.00000 0.00000
|
|
39 13F-3 0.02487 0.00000 0.00000 0.04231 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.17086
|
|
41 14F+1 0.00000 0.00000 0.15637 0.00000 0.00000
|
|
42 14F-1 0.05199 0.00000 0.00000 -1.11996 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.44277
|
|
44 14F-2 0.00000 0.50002 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.36372 0.00000 0.00000
|
|
46 14F-3 0.31863 0.00000 0.00000 -0.07897 0.00000
|
|
47 2 H 1S -0.04355 0.00000 0.00000 -0.02218 0.09118
|
|
48 2S 1.70359 0.00000 0.00000 3.07614 -2.86587
|
|
49 3S 20.50455 0.00000 0.00000 14.41909 -12.69560
|
|
50 4S 2.24531 0.00000 0.00000 0.92722 -0.93168
|
|
51 5PX 0.00000 -0.01250 -0.00420 0.00000 0.00000
|
|
52 5PY -0.03023 0.00000 0.00000 0.01835 0.00424
|
|
53 5PZ -0.02419 0.00000 0.00000 0.03786 0.01733
|
|
54 6PX 0.00000 0.23159 -0.00047 0.00000 0.00000
|
|
55 6PY -0.42705 0.00000 0.00000 -1.24092 1.00205
|
|
56 6PZ 0.80052 0.00000 0.00000 0.33685 -1.20793
|
|
57 7PX 0.00000 1.62296 -1.54065 0.00000 0.00000
|
|
58 7PY -2.78718 0.00000 0.00000 -3.92211 2.68113
|
|
59 7PZ 3.97118 0.00000 0.00000 0.28674 -3.04261
|
|
60 8D 0 -0.00643 0.00000 0.00000 0.01407 -0.01548
|
|
61 8D+1 0.00000 0.01711 -0.00843 0.00000 0.00000
|
|
62 8D-1 -0.03462 0.00000 0.00000 -0.05030 0.06532
|
|
63 8D+2 -0.03179 0.00000 0.00000 -0.01165 0.03084
|
|
64 8D-2 0.00000 0.00977 -0.01013 0.00000 0.00000
|
|
65 9D 0 0.52762 0.00000 0.00000 -1.19101 -0.21808
|
|
66 9D+1 0.00000 0.50103 -0.33835 0.00000 0.00000
|
|
67 9D-1 -0.05621 0.00000 0.00000 0.24462 0.59662
|
|
68 9D+2 0.49421 0.00000 0.00000 -0.49872 0.39269
|
|
69 9D-2 0.00000 -0.95074 0.82541 0.00000 0.00000
|
|
70 3 H 1S 0.04355 0.00000 0.00000 0.02218 0.09118
|
|
71 2S -1.70359 0.00000 0.00000 -3.07614 -2.86587
|
|
72 3S -20.50455 0.00000 0.00000 -14.41909 -12.69560
|
|
73 4S -2.24531 0.00000 0.00000 -0.92722 -0.93168
|
|
74 5PX 0.00000 0.01250 -0.00420 0.00000 0.00000
|
|
75 5PY -0.03023 0.00000 0.00000 0.01835 -0.00424
|
|
76 5PZ 0.02419 0.00000 0.00000 -0.03786 0.01733
|
|
77 6PX 0.00000 -0.23159 -0.00047 0.00000 0.00000
|
|
78 6PY -0.42705 0.00000 0.00000 -1.24092 -1.00205
|
|
79 6PZ -0.80052 0.00000 0.00000 -0.33685 -1.20793
|
|
80 7PX 0.00000 -1.62296 -1.54065 0.00000 0.00000
|
|
81 7PY -2.78718 0.00000 0.00000 -3.92211 -2.68113
|
|
82 7PZ -3.97118 0.00000 0.00000 -0.28674 -3.04261
|
|
83 8D 0 0.00643 0.00000 0.00000 -0.01407 -0.01548
|
|
84 8D+1 0.00000 -0.01711 -0.00843 0.00000 0.00000
|
|
85 8D-1 -0.03462 0.00000 0.00000 -0.05030 -0.06532
|
|
86 8D+2 0.03179 0.00000 0.00000 0.01165 0.03084
|
|
87 8D-2 0.00000 0.00977 0.01013 0.00000 0.00000
|
|
88 9D 0 -0.52762 0.00000 0.00000 1.19101 -0.21808
|
|
89 9D+1 0.00000 -0.50103 -0.33835 0.00000 0.00000
|
|
90 9D-1 -0.05621 0.00000 0.00000 0.24462 -0.59662
|
|
91 9D+2 -0.49421 0.00000 0.00000 0.49872 0.39269
|
|
92 9D-2 0.00000 -0.95074 -0.82541 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.98430 1.02402 1.03207 1.06546 1.07911
|
|
1 1 C 1S 0.00000 0.00000 0.02247 0.00000 -0.02539
|
|
2 2S 0.00000 0.00000 0.28363 0.00000 -0.22004
|
|
3 3S 0.00000 0.00000 0.20186 0.00000 -0.31319
|
|
4 4S 0.00000 0.00000 -0.03333 0.00000 8.76623
|
|
5 5S 0.00000 0.00000 -1.08204 0.00000 2.27546
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.15080 0.00000 0.00000 0.13255 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.00779 0.00000 -0.00230
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.13047 0.00000 0.00000 -1.51837 0.00000
|
|
11 7PZ 0.00000 0.00000 0.50744 0.00000 -0.13495
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -5.11395 0.00000 0.00000 0.43946 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.19110 0.00000 -1.71053
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.03788 0.00000 0.00000 -0.27890 0.00000
|
|
17 9PZ 0.00000 0.00000 0.21490 0.00000 -0.16632
|
|
18 10D 0 0.00000 0.00000 0.00764 0.00000 0.07762
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.07590 0.00000 0.00000 0.05119 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00220 0.00000 0.04509
|
|
22 10D-2 0.00000 0.05507 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.51314 0.00000 -1.14142
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.86560 0.00000 0.00000 1.08907 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.03402 0.00000 -1.16931
|
|
27 11D-2 0.00000 -0.48567 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.80785 0.00000 -0.79830
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.15977 0.00000 0.00000 -0.12167 0.00000
|
|
31 12D+2 0.00000 0.00000 1.35336 0.00000 -1.34914
|
|
32 12D-2 0.00000 -1.95676 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.01905 0.00000 0.02491
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.05068 0.00000 0.00000 -0.05263 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.01622 0.00000 0.01902
|
|
37 13F-2 0.00000 -0.01050 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.04437 0.00000 0.00000 0.01722 0.00000
|
|
40 14F 0 0.00000 0.00000 0.08210 0.00000 0.91578
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.02621 0.00000 0.00000 -0.21544 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.26219 0.00000 1.00553
|
|
44 14F-2 0.00000 0.59033 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00219 0.00000 0.00000 -0.02036 0.00000
|
|
47 2 H 1S -0.08625 0.00000 -0.01117 -0.07378 0.00777
|
|
48 2S 1.22787 0.00000 0.38962 1.75605 -3.15086
|
|
49 3S 10.78564 0.00000 0.56379 -0.04038 -3.75892
|
|
50 4S 0.62234 0.00000 0.08810 0.57964 -0.25998
|
|
51 5PX 0.00000 -0.03762 0.00000 0.00000 0.00000
|
|
52 5PY 0.01375 0.00000 -0.02346 0.01191 0.02089
|
|
53 5PZ -0.00851 0.00000 -0.01180 0.00619 0.01698
|
|
54 6PX 0.00000 0.64450 0.00000 0.00000 0.00000
|
|
55 6PY -0.67134 0.00000 -0.07522 -0.87656 0.11075
|
|
56 6PZ 0.64895 0.00000 0.44087 0.42078 -1.21387
|
|
57 7PX 0.00000 2.03999 0.00000 0.00000 0.00000
|
|
58 7PY -3.96530 0.00000 1.03804 -0.30648 -0.83989
|
|
59 7PZ 2.28789 0.00000 0.03010 0.84444 -1.19964
|
|
60 8D 0 -0.01150 0.00000 -0.00854 0.02470 -0.03241
|
|
61 8D+1 0.00000 -0.02979 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.04959 0.00000 -0.04976 -0.00523 0.03326
|
|
63 8D+2 0.00848 0.00000 -0.00303 -0.03685 0.02258
|
|
64 8D-2 0.00000 -0.01667 0.00000 0.00000 0.00000
|
|
65 9D 0 0.40974 0.00000 0.05333 -0.45295 -0.82972
|
|
66 9D+1 0.00000 1.16405 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.44022 0.00000 0.72146 -1.47583 0.14147
|
|
68 9D+2 -1.02378 0.00000 -0.25591 -0.16005 -1.16267
|
|
69 9D-2 0.00000 -0.30658 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.08625 0.00000 -0.01117 0.07378 0.00777
|
|
71 2S -1.22787 0.00000 0.38962 -1.75605 -3.15086
|
|
72 3S -10.78564 0.00000 0.56379 0.04038 -3.75892
|
|
73 4S -0.62234 0.00000 0.08810 -0.57964 -0.25998
|
|
74 5PX 0.00000 0.03762 0.00000 0.00000 0.00000
|
|
75 5PY 0.01375 0.00000 0.02346 0.01191 -0.02089
|
|
76 5PZ 0.00851 0.00000 -0.01180 -0.00619 0.01698
|
|
77 6PX 0.00000 -0.64450 0.00000 0.00000 0.00000
|
|
78 6PY -0.67134 0.00000 0.07522 -0.87656 -0.11075
|
|
79 6PZ -0.64895 0.00000 0.44087 -0.42078 -1.21387
|
|
80 7PX 0.00000 -2.03999 0.00000 0.00000 0.00000
|
|
81 7PY -3.96530 0.00000 -1.03804 -0.30648 0.83989
|
|
82 7PZ -2.28789 0.00000 0.03010 -0.84444 -1.19964
|
|
83 8D 0 0.01150 0.00000 -0.00854 -0.02470 -0.03241
|
|
84 8D+1 0.00000 0.02979 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.04959 0.00000 0.04976 -0.00523 -0.03326
|
|
86 8D+2 -0.00848 0.00000 -0.00303 0.03685 0.02258
|
|
87 8D-2 0.00000 -0.01667 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.40974 0.00000 0.05333 0.45295 -0.82972
|
|
89 9D+1 0.00000 -1.16405 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.44022 0.00000 -0.72146 -1.47583 -0.14147
|
|
91 9D+2 1.02378 0.00000 -0.25591 0.16005 -1.16267
|
|
92 9D-2 0.00000 -0.30658 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B1)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.10864 1.13212 1.16901 1.27372 1.28615
|
|
1 1 C 1S 0.00000 0.02529 0.00000 0.00000 -0.00875
|
|
2 2S 0.00000 0.20690 0.00000 0.00000 -0.42174
|
|
3 3S 0.00000 0.13617 0.00000 0.00000 -0.39175
|
|
4 4S 0.00000 0.28022 0.00000 0.00000 9.01581
|
|
5 5S 0.00000 -1.13680 0.00000 0.00000 2.11868
|
|
6 6PX 0.01461 0.00000 0.00000 0.07712 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00628 0.00000 0.00000 -0.04133
|
|
9 7PX 0.72849 0.00000 0.00000 0.80321 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.55271 0.00000 0.00000 -1.16503
|
|
12 8PX 2.91139 0.00000 0.00000 0.30093 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 3.24741 0.00000 0.00000 -3.11111
|
|
15 9PX 0.41515 0.00000 0.00000 -0.02193 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.71207 0.00000 0.00000 -0.31211
|
|
18 10D 0 0.00000 0.02540 0.00000 0.00000 0.02116
|
|
19 10D+1 0.01643 0.00000 0.00000 0.00919 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.03485 0.00000 0.00000 -0.05598
|
|
22 10D-2 0.00000 0.00000 -0.01168 0.00000 0.00000
|
|
23 11D 0 0.00000 0.14624 0.00000 0.00000 -0.02860
|
|
24 11D+1 0.40395 0.00000 0.00000 -0.19949 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.62819 0.00000 0.00000 -0.44671
|
|
27 11D-2 0.00000 0.00000 -0.34345 0.00000 0.00000
|
|
28 12D 0 0.00000 -1.93341 0.00000 0.00000 0.06284
|
|
29 12D+1 -1.34909 0.00000 0.00000 0.22671 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.35597 0.00000 0.00000 -0.04957
|
|
32 12D-2 0.00000 0.00000 0.37522 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.05461 0.00000 0.00000 0.01347
|
|
34 13F+1 -0.06289 0.00000 0.00000 0.05803 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.03078 0.00000 0.00000 0.21224
|
|
37 13F-2 0.00000 0.00000 0.02544 0.00000 0.00000
|
|
38 13F+3 0.02261 0.00000 0.00000 -0.09971 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.52441 0.00000 0.00000 0.39963
|
|
41 14F+1 0.49032 0.00000 0.00000 -0.55600 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.31898 0.00000 0.00000 -0.87729
|
|
44 14F-2 0.00000 0.00000 -0.44552 0.00000 0.00000
|
|
45 14F+3 -0.41053 0.00000 0.00000 0.94781 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00656 0.00000 0.00000 -0.01748
|
|
48 2S 0.00000 0.43965 0.00000 0.00000 -1.63618
|
|
49 3S 0.00000 0.38212 0.00000 0.00000 -4.28752
|
|
50 4S 0.00000 0.13428 0.00000 0.00000 -0.26260
|
|
51 5PX 0.02861 0.00000 0.03405 -0.00431 0.00000
|
|
52 5PY 0.00000 0.01627 0.00000 0.00000 0.01369
|
|
53 5PZ 0.00000 0.01600 0.00000 0.00000 -0.01846
|
|
54 6PX -0.43786 0.00000 -0.53771 0.12673 0.00000
|
|
55 6PY 0.00000 -0.48061 0.00000 0.00000 0.88387
|
|
56 6PZ 0.00000 -0.24887 0.00000 0.00000 -0.65995
|
|
57 7PX -1.68868 0.00000 -0.82001 -0.22366 0.00000
|
|
58 7PY 0.00000 -0.59679 0.00000 0.00000 0.59792
|
|
59 7PZ 0.00000 -1.89691 0.00000 0.00000 -0.40584
|
|
60 8D 0 0.00000 0.01508 0.00000 0.00000 -0.02286
|
|
61 8D+1 0.02167 0.00000 -0.02215 0.01780 0.00000
|
|
62 8D-1 0.00000 -0.01626 0.00000 0.00000 0.09526
|
|
63 8D+2 0.00000 -0.02629 0.00000 0.00000 0.07315
|
|
64 8D-2 -0.01190 0.00000 -0.04669 -0.01302 0.00000
|
|
65 9D 0 0.00000 -0.69750 0.00000 0.00000 0.30696
|
|
66 9D+1 -0.58510 0.00000 0.30729 -0.55041 0.00000
|
|
67 9D-1 0.00000 0.30909 0.00000 0.00000 -0.30431
|
|
68 9D+2 0.00000 -0.03943 0.00000 0.00000 -0.66409
|
|
69 9D-2 0.58963 0.00000 1.18093 0.59227 0.00000
|
|
70 3 H 1S 0.00000 0.00656 0.00000 0.00000 -0.01748
|
|
71 2S 0.00000 0.43965 0.00000 0.00000 -1.63618
|
|
72 3S 0.00000 0.38212 0.00000 0.00000 -4.28752
|
|
73 4S 0.00000 0.13428 0.00000 0.00000 -0.26260
|
|
74 5PX 0.02861 0.00000 -0.03405 -0.00431 0.00000
|
|
75 5PY 0.00000 -0.01627 0.00000 0.00000 -0.01369
|
|
76 5PZ 0.00000 0.01600 0.00000 0.00000 -0.01846
|
|
77 6PX -0.43786 0.00000 0.53771 0.12673 0.00000
|
|
78 6PY 0.00000 0.48061 0.00000 0.00000 -0.88387
|
|
79 6PZ 0.00000 -0.24887 0.00000 0.00000 -0.65995
|
|
80 7PX -1.68868 0.00000 0.82001 -0.22366 0.00000
|
|
81 7PY 0.00000 0.59679 0.00000 0.00000 -0.59792
|
|
82 7PZ 0.00000 -1.89691 0.00000 0.00000 -0.40584
|
|
83 8D 0 0.00000 0.01508 0.00000 0.00000 -0.02286
|
|
84 8D+1 0.02167 0.00000 0.02215 0.01780 0.00000
|
|
85 8D-1 0.00000 0.01626 0.00000 0.00000 -0.09526
|
|
86 8D+2 0.00000 -0.02629 0.00000 0.00000 0.07315
|
|
87 8D-2 0.01190 0.00000 -0.04669 0.01302 0.00000
|
|
88 9D 0 0.00000 -0.69750 0.00000 0.00000 0.30696
|
|
89 9D+1 -0.58510 0.00000 -0.30729 -0.55041 0.00000
|
|
90 9D-1 0.00000 -0.30909 0.00000 0.00000 0.30431
|
|
91 9D+2 0.00000 -0.03943 0.00000 0.00000 -0.66409
|
|
92 9D-2 -0.58963 0.00000 1.18093 -0.59227 0.00000
|
|
46 47 48 49 50
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 1.29890 1.32935 1.43975 1.44670 1.51975
|
|
1 1 C 1S 0.00000 0.00000 0.00571 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05800 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.05721 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.06003 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.69686 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.06926 0.00000
|
|
7 6PY 0.02025 0.00000 0.00000 0.00000 0.02190
|
|
8 6PZ 0.00000 0.00000 -0.08805 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.29433 0.00000
|
|
10 7PY -0.68615 0.00000 0.00000 0.00000 1.01621
|
|
11 7PZ 0.00000 0.00000 -0.81658 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.43780 0.00000
|
|
13 8PY -1.85389 0.00000 0.00000 0.00000 0.52409
|
|
14 8PZ 0.00000 0.00000 -1.95534 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.03654 0.00000
|
|
16 9PY -0.45807 0.00000 0.00000 0.00000 0.47713
|
|
17 9PZ 0.00000 0.00000 -0.03811 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01141 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00808 0.00000
|
|
20 10D-1 -0.01912 0.00000 0.00000 0.00000 -0.00885
|
|
21 10D+2 0.00000 0.00000 -0.00798 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01239 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.05685 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.44526 0.00000
|
|
25 11D-1 0.11314 0.00000 0.00000 0.00000 -0.80112
|
|
26 11D+2 0.00000 0.00000 0.11652 0.00000 0.00000
|
|
27 11D-2 0.00000 0.26837 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.20016 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.35540 0.00000
|
|
30 12D-1 0.80550 0.00000 0.00000 0.00000 -0.72004
|
|
31 12D+2 0.00000 0.00000 -0.15018 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.40396 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.12002 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.12338 0.00000
|
|
35 13F-1 0.09029 0.00000 0.00000 0.00000 -0.05659
|
|
36 13F+2 0.00000 0.00000 -0.03256 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.12284 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.09499 0.00000
|
|
39 13F-3 -0.10669 0.00000 0.00000 0.00000 -0.11005
|
|
40 14F 0 0.00000 0.00000 1.65115 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.53853 0.00000
|
|
42 14F-1 -0.98229 0.00000 0.00000 0.00000 1.37188
|
|
43 14F+2 0.00000 0.00000 0.63083 0.00000 0.00000
|
|
44 14F-2 0.00000 1.34850 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.26109 0.00000
|
|
46 14F-3 1.17245 0.00000 0.00000 0.00000 1.17459
|
|
47 2 H 1S -0.01836 0.00000 0.04656 0.00000 0.06571
|
|
48 2S 1.31994 0.00000 -1.30511 0.00000 -1.29915
|
|
49 3S 2.19610 0.00000 -1.53010 0.00000 2.02818
|
|
50 4S 0.49460 0.00000 -0.11024 0.00000 -0.40785
|
|
51 5PX 0.00000 -0.01036 0.00000 -0.01776 0.00000
|
|
52 5PY 0.02095 0.00000 0.00285 0.00000 0.01858
|
|
53 5PZ -0.00532 0.00000 0.01071 0.00000 -0.01610
|
|
54 6PX 0.00000 0.26230 0.00000 0.33332 0.00000
|
|
55 6PY -0.34187 0.00000 -0.06727 0.00000 0.24687
|
|
56 6PZ 0.07560 0.00000 -0.20468 0.00000 0.05049
|
|
57 7PX 0.00000 -0.03474 0.00000 0.12012 0.00000
|
|
58 7PY -0.30254 0.00000 0.60221 0.00000 -1.48560
|
|
59 7PZ 0.26206 0.00000 0.03117 0.00000 -0.33876
|
|
60 8D 0 -0.01268 0.00000 -0.02580 0.00000 0.01558
|
|
61 8D+1 0.00000 0.01572 0.00000 -0.01016 0.00000
|
|
62 8D-1 0.00946 0.00000 -0.00845 0.00000 -0.00645
|
|
63 8D+2 0.02018 0.00000 -0.02201 0.00000 0.02601
|
|
64 8D-2 0.00000 -0.01717 0.00000 0.00232 0.00000
|
|
65 9D 0 0.50257 0.00000 0.97351 0.00000 -0.19916
|
|
66 9D+1 0.00000 -0.55072 0.00000 0.97507 0.00000
|
|
67 9D-1 -0.10719 0.00000 0.30410 0.00000 1.05330
|
|
68 9D+2 -0.56901 0.00000 0.03860 0.00000 -1.07480
|
|
69 9D-2 0.00000 0.49808 0.00000 0.54089 0.00000
|
|
70 3 H 1S 0.01836 0.00000 0.04656 0.00000 -0.06571
|
|
71 2S -1.31994 0.00000 -1.30511 0.00000 1.29915
|
|
72 3S -2.19610 0.00000 -1.53010 0.00000 -2.02818
|
|
73 4S -0.49460 0.00000 -0.11024 0.00000 0.40785
|
|
74 5PX 0.00000 0.01036 0.00000 -0.01776 0.00000
|
|
75 5PY 0.02095 0.00000 -0.00285 0.00000 0.01858
|
|
76 5PZ 0.00532 0.00000 0.01071 0.00000 0.01610
|
|
77 6PX 0.00000 -0.26230 0.00000 0.33332 0.00000
|
|
78 6PY -0.34187 0.00000 0.06727 0.00000 0.24687
|
|
79 6PZ -0.07560 0.00000 -0.20468 0.00000 -0.05049
|
|
80 7PX 0.00000 0.03474 0.00000 0.12012 0.00000
|
|
81 7PY -0.30254 0.00000 -0.60221 0.00000 -1.48560
|
|
82 7PZ -0.26206 0.00000 0.03117 0.00000 0.33876
|
|
83 8D 0 0.01268 0.00000 -0.02580 0.00000 -0.01558
|
|
84 8D+1 0.00000 -0.01572 0.00000 -0.01016 0.00000
|
|
85 8D-1 0.00946 0.00000 0.00845 0.00000 -0.00645
|
|
86 8D+2 -0.02018 0.00000 -0.02201 0.00000 -0.02601
|
|
87 8D-2 0.00000 -0.01717 0.00000 -0.00232 0.00000
|
|
88 9D 0 -0.50257 0.00000 0.97351 0.00000 0.19916
|
|
89 9D+1 0.00000 0.55072 0.00000 0.97507 0.00000
|
|
90 9D-1 -0.10719 0.00000 -0.30410 0.00000 1.05330
|
|
91 9D+2 0.56901 0.00000 0.03860 0.00000 1.07480
|
|
92 9D-2 0.00000 0.49808 0.00000 -0.54089 0.00000
|
|
51 52 53 54 55
|
|
(A1)--V (B2)--V (B1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.53523 1.62073 1.69892 1.82745 1.95997
|
|
1 1 C 1S -0.01875 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.22457 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.58119 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 23.55083 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.36940 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.39584 0.00000 0.00000
|
|
7 6PY 0.00000 0.09751 0.00000 -0.26055 -0.21747
|
|
8 6PZ -0.26616 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.19856 0.00000 0.00000
|
|
10 7PY 0.00000 1.44810 0.00000 -3.14312 -4.90108
|
|
11 7PZ -2.87650 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 4.40269 0.00000 0.00000
|
|
13 8PY 0.00000 15.56050 0.00000 -7.34336 -8.71352
|
|
14 8PZ -10.79217 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.11136 0.00000 0.00000
|
|
16 9PY 0.00000 1.33979 0.00000 -0.81482 -0.72400
|
|
17 9PZ -0.74161 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00097 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.04472 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03033 0.00000 0.03535 0.03304
|
|
21 10D+2 -0.01524 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.25573 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -2.10741 0.00000 0.00000
|
|
25 11D-1 0.00000 -3.74320 0.00000 0.58180 5.45727
|
|
26 11D+2 -2.82329 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.37017 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.13367 0.00000 0.00000
|
|
30 12D-1 0.00000 -3.61879 0.00000 0.33024 1.99413
|
|
31 12D+2 -1.07565 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.07922 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
35 13F-1 0.00000 0.13254 0.00000 -0.05406 -0.11571
|
|
36 13F+2 0.13255 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 -0.01539 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02250 0.00000 0.00638 0.12068
|
|
40 14F 0 -0.07018 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.76186 0.00000 0.00000
|
|
42 14F-1 0.00000 0.46251 0.00000 1.19632 -2.06982
|
|
43 14F+2 1.52918 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 -0.82378 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.14200 0.00000 0.63883 -0.30366
|
|
47 2 H 1S 0.04953 0.13245 0.00000 0.12883 0.04550
|
|
48 2S -7.45896 -5.82065 0.00000 1.77208 8.27017
|
|
49 3S -9.93882 -15.54788 0.00000 10.23814 13.54591
|
|
50 4S -0.70394 -1.15101 0.00000 0.87582 0.93410
|
|
51 5PX 0.00000 0.00000 0.10162 0.00000 0.00000
|
|
52 5PY -0.00021 0.07584 0.00000 0.01319 0.06052
|
|
53 5PZ -0.04175 -0.02230 0.00000 -0.09944 0.02018
|
|
54 6PX 0.00000 0.00000 -2.14804 0.00000 0.00000
|
|
55 6PY 1.88707 0.28163 0.00000 -0.40673 -4.57994
|
|
56 6PZ -0.94879 -0.91855 0.00000 2.88042 1.09836
|
|
57 7PX 0.00000 0.00000 -1.74933 0.00000 0.00000
|
|
58 7PY 1.68422 1.78657 0.00000 -1.92277 -3.67280
|
|
59 7PZ -0.19684 -2.06407 0.00000 2.81740 1.43944
|
|
60 8D 0 -0.01666 0.00841 0.00000 0.01153 -0.00035
|
|
61 8D+1 0.00000 0.00000 -0.01816 0.00000 0.00000
|
|
62 8D-1 0.09804 0.06217 0.00000 -0.05281 -0.12481
|
|
63 8D+2 0.07581 0.03967 0.00000 -0.03781 -0.05561
|
|
64 8D-2 0.00000 0.00000 0.02502 0.00000 0.00000
|
|
65 9D 0 -0.00656 -0.08194 0.00000 0.99964 -0.95370
|
|
66 9D+1 0.00000 0.00000 -0.48918 0.00000 0.00000
|
|
67 9D-1 -0.51517 -0.73477 0.00000 -0.73949 -0.72564
|
|
68 9D+2 -0.04701 -0.34806 0.00000 -0.05117 -0.79923
|
|
69 9D-2 0.00000 0.00000 0.95183 0.00000 0.00000
|
|
70 3 H 1S 0.04953 -0.13245 0.00000 -0.12883 -0.04550
|
|
71 2S -7.45896 5.82065 0.00000 -1.77208 -8.27017
|
|
72 3S -9.93882 15.54788 0.00000 -10.23814 -13.54591
|
|
73 4S -0.70394 1.15101 0.00000 -0.87582 -0.93410
|
|
74 5PX 0.00000 0.00000 0.10162 0.00000 0.00000
|
|
75 5PY 0.00021 0.07584 0.00000 0.01319 0.06052
|
|
76 5PZ -0.04175 0.02230 0.00000 0.09944 -0.02018
|
|
77 6PX 0.00000 0.00000 -2.14804 0.00000 0.00000
|
|
78 6PY -1.88707 0.28163 0.00000 -0.40673 -4.57994
|
|
79 6PZ -0.94879 0.91855 0.00000 -2.88042 -1.09836
|
|
80 7PX 0.00000 0.00000 -1.74933 0.00000 0.00000
|
|
81 7PY -1.68422 1.78657 0.00000 -1.92277 -3.67280
|
|
82 7PZ -0.19684 2.06407 0.00000 -2.81740 -1.43944
|
|
83 8D 0 -0.01666 -0.00841 0.00000 -0.01153 0.00035
|
|
84 8D+1 0.00000 0.00000 -0.01816 0.00000 0.00000
|
|
85 8D-1 -0.09804 0.06217 0.00000 -0.05281 -0.12481
|
|
86 8D+2 0.07581 -0.03967 0.00000 0.03781 0.05561
|
|
87 8D-2 0.00000 0.00000 -0.02502 0.00000 0.00000
|
|
88 9D 0 -0.00656 0.08194 0.00000 -0.99964 0.95370
|
|
89 9D+1 0.00000 0.00000 -0.48918 0.00000 0.00000
|
|
90 9D-1 0.51517 -0.73477 0.00000 -0.73949 -0.72564
|
|
91 9D+2 -0.04701 0.34806 0.00000 0.05117 0.79923
|
|
92 9D-2 0.00000 0.00000 -0.95183 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(A2)--V (A1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.96123 2.05688 2.16748 2.82402 2.87262
|
|
1 1 C 1S 0.00000 -0.02711 -0.07994 0.00000 -0.06109
|
|
2 2S 0.00000 -0.50029 1.71134 0.00000 1.16374
|
|
3 3S 0.00000 -0.61148 1.20396 0.00000 0.82420
|
|
4 4S 0.00000 13.53695 7.61094 0.00000 9.90306
|
|
5 5S 0.00000 1.49324 1.24773 0.00000 0.88010
|
|
6 6PX 0.00000 0.00000 0.00000 -1.25873 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.17079 -0.18633 0.00000 -0.12624
|
|
9 7PX 0.00000 0.00000 0.00000 2.70612 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.31953 -0.80808 0.00000 -1.49434
|
|
12 8PX 0.00000 0.00000 0.00000 1.47395 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -2.16783 0.79558 0.00000 -2.48887
|
|
15 9PX 0.00000 0.00000 0.00000 0.25161 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.00524 0.00186 0.00000 0.03143
|
|
18 10D 0 0.00000 0.04232 -0.02330 0.00000 0.00568
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.07930 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.06393 0.14421 0.00000 -0.08023
|
|
22 10D-2 -0.05680 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -3.17476 -0.96934 0.00000 0.04579
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.07276 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -3.93037 -1.07091 0.00000 -0.57791
|
|
27 11D-2 3.33445 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.91082 -1.02185 0.00000 0.23385
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.44739 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.48478 -0.23373 0.00000 -0.01286
|
|
32 12D-2 1.16986 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.08172 -0.05278 0.00000 0.18542
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.09170 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.15433 -0.17177 0.00000 0.59643
|
|
37 13F-2 -0.00460 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.21908 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 1.79489 0.54217 0.00000 -0.21495
|
|
41 14F+1 0.00000 0.00000 0.00000 0.23063 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 1.43873 0.22021 0.00000 -0.39544
|
|
44 14F-2 -1.74822 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.62706 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.12322 -0.37055 0.00000 0.86058
|
|
48 2S 0.00000 -5.52317 -0.58450 0.00000 -3.17773
|
|
49 3S 0.00000 -4.26604 -3.96165 0.00000 -3.72568
|
|
50 4S 0.00000 -0.14841 -0.22637 0.00000 -0.15733
|
|
51 5PX 0.08821 0.00000 0.00000 -0.05415 0.00000
|
|
52 5PY 0.00000 0.12162 -0.08515 0.00000 0.07022
|
|
53 5PZ 0.00000 0.04408 0.10865 0.00000 -0.05280
|
|
54 6PX -3.04658 0.00000 0.00000 -1.20219 0.00000
|
|
55 6PY 0.00000 -1.26986 0.52235 0.00000 1.18231
|
|
56 6PZ 0.00000 -2.94759 -1.75625 0.00000 -0.96854
|
|
57 7PX -1.76374 0.00000 0.00000 -0.88889 0.00000
|
|
58 7PY 0.00000 -0.49893 0.74567 0.00000 1.24615
|
|
59 7PZ 0.00000 -1.46206 -1.96842 0.00000 -0.92716
|
|
60 8D 0 0.00000 -0.06955 -0.00450 0.00000 -0.00509
|
|
61 8D+1 -0.02796 0.00000 0.00000 -0.00703 0.00000
|
|
62 8D-1 0.00000 0.10789 -0.08734 0.00000 -0.01889
|
|
63 8D+2 0.00000 -0.01048 -0.05928 0.00000 0.01054
|
|
64 8D-2 0.04127 0.00000 0.00000 -0.04725 0.00000
|
|
65 9D 0 0.00000 -1.01434 -0.43866 0.00000 -0.19947
|
|
66 9D+1 -1.04977 0.00000 0.00000 -0.55750 0.00000
|
|
67 9D-1 0.00000 -0.13926 0.87566 0.00000 0.40797
|
|
68 9D+2 0.00000 -1.07980 0.29991 0.00000 0.11018
|
|
69 9D-2 1.12450 0.00000 0.00000 0.62053 0.00000
|
|
70 3 H 1S 0.00000 0.12322 -0.37055 0.00000 0.86058
|
|
71 2S 0.00000 -5.52317 -0.58450 0.00000 -3.17773
|
|
72 3S 0.00000 -4.26604 -3.96165 0.00000 -3.72568
|
|
73 4S 0.00000 -0.14841 -0.22637 0.00000 -0.15733
|
|
74 5PX -0.08821 0.00000 0.00000 -0.05415 0.00000
|
|
75 5PY 0.00000 -0.12162 0.08515 0.00000 -0.07022
|
|
76 5PZ 0.00000 0.04408 0.10865 0.00000 -0.05280
|
|
77 6PX 3.04658 0.00000 0.00000 -1.20219 0.00000
|
|
78 6PY 0.00000 1.26986 -0.52235 0.00000 -1.18231
|
|
79 6PZ 0.00000 -2.94759 -1.75625 0.00000 -0.96854
|
|
80 7PX 1.76374 0.00000 0.00000 -0.88889 0.00000
|
|
81 7PY 0.00000 0.49893 -0.74567 0.00000 -1.24615
|
|
82 7PZ 0.00000 -1.46206 -1.96842 0.00000 -0.92716
|
|
83 8D 0 0.00000 -0.06955 -0.00450 0.00000 -0.00509
|
|
84 8D+1 0.02796 0.00000 0.00000 -0.00703 0.00000
|
|
85 8D-1 0.00000 -0.10789 0.08734 0.00000 0.01889
|
|
86 8D+2 0.00000 -0.01048 -0.05928 0.00000 0.01054
|
|
87 8D-2 0.04127 0.00000 0.00000 0.04725 0.00000
|
|
88 9D 0 0.00000 -1.01434 -0.43866 0.00000 -0.19947
|
|
89 9D+1 1.04977 0.00000 0.00000 -0.55750 0.00000
|
|
90 9D-1 0.00000 0.13926 -0.87566 0.00000 -0.40797
|
|
91 9D+2 0.00000 -1.07980 0.29991 0.00000 0.11018
|
|
92 9D-2 1.12450 0.00000 0.00000 -0.62053 0.00000
|
|
61 62 63 64 65
|
|
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.92570 3.06568 3.22260 3.28218 3.34122
|
|
1 1 C 1S 0.00000 -0.13495 0.00000 0.00000 -0.02608
|
|
2 2S 0.00000 0.51817 0.00000 0.00000 0.12984
|
|
3 3S 0.00000 0.41606 0.00000 0.00000 0.18950
|
|
4 4S 0.00000 17.90812 0.00000 0.00000 0.82067
|
|
5 5S 0.00000 3.04756 0.00000 0.00000 0.41272
|
|
6 6PX 0.00000 0.00000 0.00000 0.09960 0.00000
|
|
7 6PY 0.00164 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 1.24417 0.00000 0.00000 0.14041
|
|
9 7PX 0.00000 0.00000 0.00000 -0.17085 0.00000
|
|
10 7PY -2.66026 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -4.74146 0.00000 0.00000 -0.73075
|
|
12 8PX 0.00000 0.00000 0.00000 -0.28051 0.00000
|
|
13 8PY -2.50750 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.89442 0.00000 0.00000 -0.60822
|
|
15 9PX 0.00000 0.00000 0.00000 0.00839 0.00000
|
|
16 9PY 0.05484 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.46577 0.00000 0.00000 -0.12401
|
|
18 10D 0 0.00000 0.31198 0.00000 0.00000 -0.58628
|
|
19 10D+1 0.00000 0.00000 0.00000 0.81746 0.00000
|
|
20 10D-1 -0.04232 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.23919 0.00000 0.00000 -0.30522
|
|
22 10D-2 0.00000 0.00000 0.85424 0.00000 0.00000
|
|
23 11D 0 0.00000 0.74584 0.00000 0.00000 1.38365
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.60689 0.00000
|
|
25 11D-1 1.32431 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.43832 0.00000 0.00000 0.58430
|
|
27 11D-2 0.00000 0.00000 -0.80839 0.00000 0.00000
|
|
28 12D 0 0.00000 0.47886 0.00000 0.00000 0.12059
|
|
29 12D+1 0.00000 0.00000 0.00000 0.20984 0.00000
|
|
30 12D-1 0.17632 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.75238 0.00000 0.00000 0.00062
|
|
32 12D-2 0.00000 0.00000 0.21574 0.00000 0.00000
|
|
33 13F 0 0.00000 0.14183 0.00000 0.00000 0.69044
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.05026 0.00000
|
|
35 13F-1 -0.47231 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.13878 0.00000 0.00000 -0.18015
|
|
37 13F-2 0.00000 0.00000 -0.37660 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.52669 0.00000
|
|
39 13F-3 0.50719 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.20422 0.00000 0.00000 -1.00313
|
|
41 14F+1 0.00000 0.00000 0.00000 0.13048 0.00000
|
|
42 14F-1 0.30878 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.77748 0.00000 0.00000 -0.11314
|
|
44 14F-2 0.00000 0.00000 0.38404 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.27049 0.00000
|
|
46 14F-3 -0.18766 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.88006 0.08021 0.00000 0.00000 -0.03564
|
|
48 2S 3.76332 -5.49776 0.00000 0.00000 0.02827
|
|
49 3S 3.08009 -7.21290 0.00000 0.00000 -0.63574
|
|
50 4S 0.17044 -0.41510 0.00000 0.00000 -0.05931
|
|
51 5PX 0.00000 0.00000 0.27168 -0.25510 0.00000
|
|
52 5PY -0.17064 -0.04733 0.00000 0.00000 0.10163
|
|
53 5PZ 0.11898 0.01311 0.00000 0.00000 0.25211
|
|
54 6PX 0.00000 0.00000 0.02217 0.12980 0.00000
|
|
55 6PY -1.31677 1.89909 0.00000 0.00000 0.67296
|
|
56 6PZ 1.16021 -1.04124 0.00000 0.00000 0.31050
|
|
57 7PX 0.00000 0.00000 -0.08675 0.11531 0.00000
|
|
58 7PY -0.97929 1.44149 0.00000 0.00000 0.21116
|
|
59 7PZ 0.81496 -0.77285 0.00000 0.00000 0.08520
|
|
60 8D 0 -0.05883 -0.07835 0.00000 0.00000 0.05667
|
|
61 8D+1 0.00000 0.00000 0.18324 -0.17726 0.00000
|
|
62 8D-1 -0.08667 0.21595 0.00000 0.00000 -0.06832
|
|
63 8D+2 0.04156 0.02860 0.00000 0.00000 0.25754
|
|
64 8D-2 0.00000 0.00000 -0.17204 0.12091 0.00000
|
|
65 9D 0 0.00609 0.32245 0.00000 0.00000 -0.03315
|
|
66 9D+1 0.00000 0.00000 -0.06494 0.21119 0.00000
|
|
67 9D-1 -0.32801 -0.08647 0.00000 0.00000 -0.07522
|
|
68 9D+2 -0.31158 0.15001 0.00000 0.00000 0.14377
|
|
69 9D-2 0.00000 0.00000 0.20567 -0.10060 0.00000
|
|
70 3 H 1S 0.88006 0.08021 0.00000 0.00000 -0.03564
|
|
71 2S -3.76332 -5.49776 0.00000 0.00000 0.02827
|
|
72 3S -3.08009 -7.21290 0.00000 0.00000 -0.63574
|
|
73 4S -0.17044 -0.41510 0.00000 0.00000 -0.05931
|
|
74 5PX 0.00000 0.00000 -0.27168 -0.25510 0.00000
|
|
75 5PY -0.17064 0.04733 0.00000 0.00000 -0.10163
|
|
76 5PZ -0.11898 0.01311 0.00000 0.00000 0.25211
|
|
77 6PX 0.00000 0.00000 -0.02217 0.12980 0.00000
|
|
78 6PY -1.31677 -1.89909 0.00000 0.00000 -0.67296
|
|
79 6PZ -1.16021 -1.04124 0.00000 0.00000 0.31050
|
|
80 7PX 0.00000 0.00000 0.08675 0.11531 0.00000
|
|
81 7PY -0.97929 -1.44149 0.00000 0.00000 -0.21116
|
|
82 7PZ -0.81496 -0.77285 0.00000 0.00000 0.08520
|
|
83 8D 0 0.05883 -0.07835 0.00000 0.00000 0.05667
|
|
84 8D+1 0.00000 0.00000 -0.18324 -0.17726 0.00000
|
|
85 8D-1 -0.08667 -0.21595 0.00000 0.00000 0.06832
|
|
86 8D+2 -0.04156 0.02860 0.00000 0.00000 0.25754
|
|
87 8D-2 0.00000 0.00000 -0.17204 -0.12091 0.00000
|
|
88 9D 0 -0.00609 0.32245 0.00000 0.00000 -0.03315
|
|
89 9D+1 0.00000 0.00000 0.06494 0.21119 0.00000
|
|
90 9D-1 -0.32801 0.08647 0.00000 0.00000 0.07522
|
|
91 9D+2 0.31158 0.15001 0.00000 0.00000 0.14377
|
|
92 9D-2 0.00000 0.00000 0.20567 0.10060 0.00000
|
|
66 67 68 69 70
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 3.40631 3.47637 3.52179 3.56667 3.61564
|
|
1 1 C 1S 0.00000 0.00000 -0.01632 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.17710 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.09844 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.23958 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.21153 0.00000 0.00000
|
|
6 6PX 0.02786 0.00000 0.00000 0.00000 -0.42894
|
|
7 6PY 0.00000 0.34790 0.00000 -1.01510 0.00000
|
|
8 6PZ 0.00000 0.00000 0.45049 0.00000 0.00000
|
|
9 7PX -0.09331 0.00000 0.00000 0.00000 1.41160
|
|
10 7PY 0.00000 -2.23246 0.00000 5.51408 0.00000
|
|
11 7PZ 0.00000 0.00000 -2.19373 0.00000 0.00000
|
|
12 8PX -0.21573 0.00000 0.00000 0.00000 0.80525
|
|
13 8PY 0.00000 -1.75629 0.00000 8.83235 0.00000
|
|
14 8PZ 0.00000 0.00000 -2.50265 0.00000 0.00000
|
|
15 9PX -0.02673 0.00000 0.00000 0.00000 -0.02850
|
|
16 9PY 0.00000 -0.12154 0.00000 0.81276 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.06066 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.80589 0.00000 0.00000
|
|
19 10D+1 -0.20333 0.00000 0.00000 0.00000 0.78529
|
|
20 10D-1 0.00000 -0.06661 0.00000 0.49592 0.00000
|
|
21 10D+2 0.00000 0.00000 0.46804 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.38914 0.00000 0.00000
|
|
24 11D+1 0.47994 0.00000 0.00000 0.00000 -1.39173
|
|
25 11D-1 0.00000 1.62897 0.00000 -4.34661 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.93663 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.16246 0.00000 0.00000
|
|
29 12D+1 0.10018 0.00000 0.00000 0.00000 0.04319
|
|
30 12D-1 0.00000 0.41645 0.00000 -2.00027 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.36930 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.31517 0.00000 0.00000
|
|
34 13F+1 0.92433 0.00000 0.00000 0.00000 0.46992
|
|
35 13F-1 0.00000 -0.52846 0.00000 -0.35942 0.00000
|
|
36 13F+2 0.00000 0.00000 0.52518 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.29587 0.00000 0.00000 0.00000 -0.83988
|
|
39 13F-3 0.00000 -0.77147 0.00000 0.00646 0.00000
|
|
40 14F 0 0.00000 0.00000 0.10818 0.00000 0.00000
|
|
41 14F+1 -0.83010 0.00000 0.00000 0.00000 0.04813
|
|
42 14F-1 0.00000 -0.02128 0.00000 1.10365 0.00000
|
|
43 14F+2 0.00000 0.00000 0.18721 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.32681 0.00000 0.00000 0.00000 0.19166
|
|
46 14F-3 0.00000 0.67011 0.00000 -0.49625 0.00000
|
|
47 2 H 1S 0.00000 -0.30031 -0.13156 0.15754 0.00000
|
|
48 2S 0.00000 3.21448 -2.36000 -7.02451 0.00000
|
|
49 3S 0.00000 1.62359 -2.79974 -8.24660 0.00000
|
|
50 4S 0.00000 0.15680 -0.15594 -0.77727 0.00000
|
|
51 5PX 0.05895 0.00000 0.00000 0.00000 0.06364
|
|
52 5PY 0.00000 0.00780 0.15040 0.30732 0.00000
|
|
53 5PZ 0.00000 0.17539 -0.02728 -0.02517 0.00000
|
|
54 6PX 0.10055 0.00000 0.00000 0.00000 -0.88457
|
|
55 6PY 0.00000 -1.19793 0.81918 1.49046 0.00000
|
|
56 6PZ 0.00000 0.48303 -0.10834 -1.65359 0.00000
|
|
57 7PX 0.10700 0.00000 0.00000 0.00000 -0.28357
|
|
58 7PY 0.00000 -0.31523 0.39518 0.85234 0.00000
|
|
59 7PZ 0.00000 0.18912 -0.39810 -1.44771 0.00000
|
|
60 8D 0 0.00000 0.19561 0.12158 0.11243 0.00000
|
|
61 8D+1 -0.26242 0.00000 0.00000 0.00000 0.01301
|
|
62 8D-1 0.00000 0.13553 0.22748 0.09288 0.00000
|
|
63 8D+2 0.00000 -0.14206 0.04161 0.16103 0.00000
|
|
64 8D-2 -0.24687 0.00000 0.00000 0.00000 0.08933
|
|
65 9D 0 0.00000 -0.27757 0.11370 -0.23511 0.00000
|
|
66 9D+1 -0.14259 0.00000 0.00000 0.00000 -0.25742
|
|
67 9D-1 0.00000 -0.04775 -0.26273 0.28135 0.00000
|
|
68 9D+2 0.00000 -0.30116 0.09883 -0.31628 0.00000
|
|
69 9D-2 -0.14526 0.00000 0.00000 0.00000 0.45964
|
|
70 3 H 1S 0.00000 0.30031 -0.13156 -0.15754 0.00000
|
|
71 2S 0.00000 -3.21448 -2.36000 7.02451 0.00000
|
|
72 3S 0.00000 -1.62359 -2.79974 8.24660 0.00000
|
|
73 4S 0.00000 -0.15680 -0.15594 0.77727 0.00000
|
|
74 5PX 0.05895 0.00000 0.00000 0.00000 0.06364
|
|
75 5PY 0.00000 0.00780 -0.15040 0.30732 0.00000
|
|
76 5PZ 0.00000 -0.17539 -0.02728 0.02517 0.00000
|
|
77 6PX 0.10055 0.00000 0.00000 0.00000 -0.88457
|
|
78 6PY 0.00000 -1.19793 -0.81918 1.49046 0.00000
|
|
79 6PZ 0.00000 -0.48303 -0.10834 1.65359 0.00000
|
|
80 7PX 0.10700 0.00000 0.00000 0.00000 -0.28357
|
|
81 7PY 0.00000 -0.31523 -0.39518 0.85234 0.00000
|
|
82 7PZ 0.00000 -0.18912 -0.39810 1.44771 0.00000
|
|
83 8D 0 0.00000 -0.19561 0.12158 -0.11243 0.00000
|
|
84 8D+1 -0.26242 0.00000 0.00000 0.00000 0.01301
|
|
85 8D-1 0.00000 0.13553 -0.22748 0.09288 0.00000
|
|
86 8D+2 0.00000 0.14206 0.04161 -0.16103 0.00000
|
|
87 8D-2 0.24687 0.00000 0.00000 0.00000 -0.08933
|
|
88 9D 0 0.00000 0.27757 0.11370 0.23511 0.00000
|
|
89 9D+1 -0.14259 0.00000 0.00000 0.00000 -0.25742
|
|
90 9D-1 0.00000 -0.04775 0.26273 0.28135 0.00000
|
|
91 9D+2 0.00000 0.30116 0.09883 0.31628 0.00000
|
|
92 9D-2 0.14526 0.00000 0.00000 0.00000 -0.45964
|
|
71 72 73 74 75
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.64164 3.70281 3.73490 3.85738 3.96841
|
|
1 1 C 1S 0.02408 0.00000 0.00000 -0.03360 0.00000
|
|
2 2S -0.10013 0.00000 0.00000 0.25473 0.00000
|
|
3 3S -0.56985 0.00000 0.00000 0.28539 0.00000
|
|
4 4S 11.16045 0.00000 0.00000 0.26375 0.00000
|
|
5 5S 1.66300 0.00000 0.00000 0.26561 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.55809 0.00000 0.00000
|
|
8 6PZ 0.19132 0.00000 0.00000 -0.26052 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 2.87084 0.00000 0.00000
|
|
11 7PZ -1.19576 0.00000 0.00000 0.27332 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.39723 0.00000 0.00000
|
|
14 8PZ -4.48860 0.00000 0.00000 0.79480 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.06630 0.00000 0.00000
|
|
17 9PZ -0.23562 0.00000 0.00000 -0.05937 0.00000
|
|
18 10D 0 0.19454 0.00000 0.00000 0.35063 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.84598 0.00000 0.00000
|
|
21 10D+2 0.94736 0.00000 0.00000 -0.06157 0.00000
|
|
22 10D-2 0.00000 -0.72840 0.00000 0.00000 -0.19092
|
|
23 11D 0 -0.93436 0.00000 0.00000 -0.76526 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.58263 0.00000 0.00000
|
|
26 11D+2 -3.02613 0.00000 0.00000 -0.26541 0.00000
|
|
27 11D-2 0.00000 1.69753 0.00000 0.00000 0.35508
|
|
28 12D 0 0.61817 0.00000 0.00000 -0.26594 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.66474 0.00000 0.00000
|
|
31 12D+2 -0.36163 0.00000 0.00000 0.12969 0.00000
|
|
32 12D-2 0.00000 -0.11553 0.00000 0.00000 0.25367
|
|
33 13F 0 0.56221 0.00000 0.00000 0.14278 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.40180 0.00000 0.00000
|
|
36 13F+2 -0.01726 0.00000 0.00000 0.90781 0.00000
|
|
37 13F-2 0.00000 -1.06376 0.00000 0.00000 -0.29757
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.16777 0.00000 0.00000
|
|
40 14F 0 0.38803 0.00000 0.00000 0.12298 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.31249 0.00000 0.00000
|
|
43 14F+2 1.11436 0.00000 0.00000 -0.48725 0.00000
|
|
44 14F-2 0.00000 0.00666 0.00000 0.00000 0.05024
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.15144 0.00000 0.00000
|
|
47 2 H 1S 0.13862 0.00000 0.46816 -0.55193 0.00000
|
|
48 2S -4.69158 0.00000 -1.40805 0.72456 0.00000
|
|
49 3S -3.73168 0.00000 0.60481 -0.56681 0.00000
|
|
50 4S -0.20069 0.00000 -0.10709 -0.03467 0.00000
|
|
51 5PX 0.00000 0.06469 0.00000 0.00000 0.06411
|
|
52 5PY 0.07422 0.00000 -0.19344 -0.20020 0.00000
|
|
53 5PZ -0.26931 0.00000 0.22863 0.14997 0.00000
|
|
54 6PX 0.00000 -1.10518 0.00000 0.00000 -0.21775
|
|
55 6PY 0.01895 0.00000 0.97149 0.04910 0.00000
|
|
56 6PZ -1.13752 0.00000 -1.54399 -0.62763 0.00000
|
|
57 7PX 0.00000 -0.27140 0.00000 0.00000 -0.12493
|
|
58 7PY 0.50412 0.00000 0.26292 -0.06548 0.00000
|
|
59 7PZ -0.09216 0.00000 -0.50379 -0.35302 0.00000
|
|
60 8D 0 -0.30598 0.00000 0.06772 -0.15576 0.00000
|
|
61 8D+1 0.00000 -0.16557 0.00000 0.00000 0.53169
|
|
62 8D-1 -0.01882 0.00000 -0.16235 0.19039 0.00000
|
|
63 8D+2 0.17838 0.00000 -0.17478 0.33270 0.00000
|
|
64 8D-2 0.00000 -0.07656 0.00000 0.00000 0.57094
|
|
65 9D 0 -0.26607 0.00000 -0.44312 -0.12099 0.00000
|
|
66 9D+1 0.00000 -0.39085 0.00000 0.00000 -0.40599
|
|
67 9D-1 -0.24304 0.00000 0.73536 0.06684 0.00000
|
|
68 9D+2 -0.48273 0.00000 0.39870 -0.25712 0.00000
|
|
69 9D-2 0.00000 0.52136 0.00000 0.00000 -0.24838
|
|
70 3 H 1S 0.13862 0.00000 -0.46816 -0.55193 0.00000
|
|
71 2S -4.69158 0.00000 1.40805 0.72456 0.00000
|
|
72 3S -3.73168 0.00000 -0.60481 -0.56681 0.00000
|
|
73 4S -0.20069 0.00000 0.10709 -0.03467 0.00000
|
|
74 5PX 0.00000 -0.06469 0.00000 0.00000 -0.06411
|
|
75 5PY -0.07422 0.00000 -0.19344 0.20020 0.00000
|
|
76 5PZ -0.26931 0.00000 -0.22863 0.14997 0.00000
|
|
77 6PX 0.00000 1.10518 0.00000 0.00000 0.21775
|
|
78 6PY -0.01895 0.00000 0.97149 -0.04910 0.00000
|
|
79 6PZ -1.13752 0.00000 1.54399 -0.62763 0.00000
|
|
80 7PX 0.00000 0.27140 0.00000 0.00000 0.12493
|
|
81 7PY -0.50412 0.00000 0.26292 0.06548 0.00000
|
|
82 7PZ -0.09216 0.00000 0.50379 -0.35302 0.00000
|
|
83 8D 0 -0.30598 0.00000 -0.06772 -0.15576 0.00000
|
|
84 8D+1 0.00000 0.16557 0.00000 0.00000 -0.53169
|
|
85 8D-1 0.01882 0.00000 -0.16235 -0.19039 0.00000
|
|
86 8D+2 0.17838 0.00000 0.17478 0.33270 0.00000
|
|
87 8D-2 0.00000 -0.07656 0.00000 0.00000 0.57094
|
|
88 9D 0 -0.26607 0.00000 0.44312 -0.12099 0.00000
|
|
89 9D+1 0.00000 0.39085 0.00000 0.00000 0.40599
|
|
90 9D-1 0.24304 0.00000 0.73536 -0.06684 0.00000
|
|
91 9D+2 -0.48273 0.00000 -0.39870 -0.25712 0.00000
|
|
92 9D-2 0.00000 0.52136 0.00000 0.00000 -0.24838
|
|
76 77 78 79 80
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 4.00359 4.18873 4.19741 4.33596 4.49707
|
|
1 1 C 1S 0.00000 0.03405 0.00000 0.00000 -0.04299
|
|
2 2S 0.00000 0.04518 0.00000 0.00000 -0.28230
|
|
3 3S 0.00000 0.01036 0.00000 0.00000 -0.21169
|
|
4 4S 0.00000 0.16535 0.00000 0.00000 2.58185
|
|
5 5S 0.00000 0.24507 0.00000 0.00000 -0.20840
|
|
6 6PX 0.00000 0.00000 0.00000 0.03757 0.00000
|
|
7 6PY 1.06813 0.00000 0.17892 0.00000 0.00000
|
|
8 6PZ 0.00000 0.22332 0.00000 0.00000 -0.11053
|
|
9 7PX 0.00000 0.00000 0.00000 -0.29681 0.00000
|
|
10 7PY -8.26512 0.00000 -1.29442 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.71472 0.00000 0.00000 0.94347
|
|
12 8PX 0.00000 0.00000 0.00000 -0.46882 0.00000
|
|
13 8PY -7.54601 0.00000 -2.63225 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.25986 0.00000 0.00000 0.80159
|
|
15 9PX 0.00000 0.00000 0.00000 -0.03476 0.00000
|
|
16 9PY -0.53862 0.00000 -0.03237 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.07888 0.00000 0.00000 0.11126
|
|
18 10D 0 0.00000 -0.42128 0.00000 0.00000 0.18536
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.08856 0.00000
|
|
20 10D-1 0.19020 0.00000 -0.16752 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.30872 0.00000 0.00000 0.09440
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.38242 0.00000 0.00000 -2.16199
|
|
24 11D+1 0.00000 0.00000 0.00000 0.31310 0.00000
|
|
25 11D-1 5.09113 0.00000 1.69792 0.00000 0.00000
|
|
26 11D+2 0.00000 1.00756 0.00000 0.00000 -1.78665
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.39611 0.00000 0.00000 -0.73640
|
|
29 12D+1 0.00000 0.00000 0.00000 0.33833 0.00000
|
|
30 12D-1 1.10573 0.00000 0.56508 0.00000 0.00000
|
|
31 12D+2 0.00000 0.42579 0.00000 0.00000 -0.46685
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.70155 0.00000 0.00000 -0.07343
|
|
34 13F+1 0.00000 0.00000 0.00000 0.69127 0.00000
|
|
35 13F-1 -0.78130 0.00000 -0.03262 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.13223 0.00000 0.00000 0.19842
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.50143 0.00000
|
|
39 13F-3 0.58609 0.00000 -0.46895 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.12431 0.00000 0.00000 0.99376
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.45722 0.00000
|
|
42 14F-1 -0.65182 0.00000 -0.55989 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.18472 0.00000 0.00000 0.45383
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.16030 0.00000
|
|
46 14F-3 0.05911 0.00000 0.37793 0.00000 0.00000
|
|
47 2 H 1S 0.24185 0.18748 0.00560 0.00000 -0.09201
|
|
48 2S 8.58289 0.16134 2.38408 0.00000 -1.18688
|
|
49 3S 10.39989 -0.28080 3.87385 0.00000 -0.41652
|
|
50 4S 0.66994 -0.05040 0.10132 0.00000 0.04551
|
|
51 5PX 0.00000 0.00000 0.00000 -0.18431 0.00000
|
|
52 5PY 0.26364 -0.22144 0.12945 0.00000 0.72173
|
|
53 5PZ -0.19417 -0.10201 0.19316 0.00000 0.52309
|
|
54 6PX 0.00000 0.00000 0.00000 0.37248 0.00000
|
|
55 6PY -3.92220 0.77678 -1.01957 0.00000 -1.55072
|
|
56 6PZ 2.80885 0.84927 -0.00592 0.00000 -1.76342
|
|
57 7PX 0.00000 0.00000 0.00000 0.20133 0.00000
|
|
58 7PY -2.48246 0.54457 -1.16962 0.00000 -0.38637
|
|
59 7PZ 1.73158 0.42703 0.15808 0.00000 -0.63431
|
|
60 8D 0 0.10983 -0.34000 -0.23215 0.00000 -0.49977
|
|
61 8D+1 0.00000 0.00000 0.00000 0.64736 0.00000
|
|
62 8D-1 -0.40341 -0.40304 -0.44430 0.00000 0.00370
|
|
63 8D+2 -0.19002 0.40418 0.56853 0.00000 -0.17231
|
|
64 8D-2 0.00000 0.00000 0.00000 0.34833 0.00000
|
|
65 9D 0 -0.17165 0.58972 -0.15100 0.00000 -0.43432
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.25417 0.00000
|
|
67 9D-1 -0.67270 0.14608 0.32787 0.00000 0.04161
|
|
68 9D+2 -0.40502 0.08895 -0.50865 0.00000 -0.49632
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.32068 0.00000
|
|
70 3 H 1S -0.24185 0.18748 -0.00560 0.00000 -0.09201
|
|
71 2S -8.58289 0.16134 -2.38408 0.00000 -1.18688
|
|
72 3S -10.39989 -0.28080 -3.87385 0.00000 -0.41652
|
|
73 4S -0.66994 -0.05040 -0.10132 0.00000 0.04551
|
|
74 5PX 0.00000 0.00000 0.00000 -0.18431 0.00000
|
|
75 5PY 0.26364 0.22144 0.12945 0.00000 -0.72173
|
|
76 5PZ 0.19417 -0.10201 -0.19316 0.00000 0.52309
|
|
77 6PX 0.00000 0.00000 0.00000 0.37248 0.00000
|
|
78 6PY -3.92220 -0.77678 -1.01957 0.00000 1.55072
|
|
79 6PZ -2.80885 0.84927 0.00592 0.00000 -1.76342
|
|
80 7PX 0.00000 0.00000 0.00000 0.20133 0.00000
|
|
81 7PY -2.48246 -0.54457 -1.16962 0.00000 0.38637
|
|
82 7PZ -1.73158 0.42703 -0.15808 0.00000 -0.63431
|
|
83 8D 0 -0.10983 -0.34000 0.23215 0.00000 -0.49977
|
|
84 8D+1 0.00000 0.00000 0.00000 0.64736 0.00000
|
|
85 8D-1 -0.40341 0.40304 -0.44430 0.00000 -0.00370
|
|
86 8D+2 0.19002 0.40418 -0.56853 0.00000 -0.17231
|
|
87 8D-2 0.00000 0.00000 0.00000 -0.34833 0.00000
|
|
88 9D 0 0.17165 0.58972 0.15100 0.00000 -0.43432
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.25417 0.00000
|
|
90 9D-1 -0.67270 -0.14608 0.32787 0.00000 -0.04161
|
|
91 9D+2 0.40502 0.08895 0.50865 0.00000 -0.49632
|
|
92 9D-2 0.00000 0.00000 0.00000 0.32068 0.00000
|
|
81 82 83 84 85
|
|
(B1)--V (A2)--V (B2)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 4.55853 4.66808 4.84614 4.97965 5.01691
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.28559 0.00000 0.00000 0.00000 -0.18598
|
|
7 6PY 0.00000 0.00000 0.06222 -0.42128 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 1.54019 0.00000 0.00000 0.00000 1.12080
|
|
10 7PY 0.00000 0.00000 0.30874 0.58477 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 1.94702 0.00000 0.00000 0.00000 -0.63036
|
|
13 8PY 0.00000 0.00000 1.67070 -2.00921 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.01207 0.00000 0.00000 0.00000 -0.07622
|
|
16 9PY 0.00000 0.00000 0.16733 -0.25703 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 0.09342 0.00000 0.00000 0.00000 -0.55802
|
|
20 10D-1 0.00000 0.00000 -0.02561 0.18654 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01549 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -1.23143 0.00000 0.00000 0.00000 -0.48402
|
|
25 11D-1 0.00000 0.00000 1.21200 -0.65400 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -1.95580 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.47397 0.00000 0.00000 0.00000 0.24413
|
|
30 12D-1 0.00000 0.00000 -0.09024 0.05852 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.42485 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.06472 0.00000 0.00000 0.00000 0.39556
|
|
35 13F-1 0.00000 0.00000 -0.49534 -0.71364 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.20233 0.00000 0.00000 0.00000
|
|
38 13F+3 0.25882 0.00000 0.00000 0.00000 -0.78253
|
|
39 13F-3 0.00000 0.00000 -0.05900 -0.74042 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.25549 0.00000 0.00000 0.00000 0.00840
|
|
42 14F-1 0.00000 0.00000 -0.91882 0.65507 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.91724 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.66746 0.00000 0.00000 0.00000 0.11146
|
|
46 14F-3 0.00000 0.00000 -0.37386 0.37040 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.16451 -0.28172 0.00000
|
|
48 2S 0.00000 0.00000 0.99135 -0.26375 0.00000
|
|
49 3S 0.00000 0.00000 -1.50809 2.77460 0.00000
|
|
50 4S 0.00000 0.00000 -0.13716 0.23504 0.00000
|
|
51 5PX 0.92940 -0.86751 0.00000 0.00000 -0.32169
|
|
52 5PY 0.00000 0.00000 0.46993 -0.10623 0.00000
|
|
53 5PZ 0.00000 0.00000 0.65742 -0.67973 0.00000
|
|
54 6PX -1.84143 2.28403 0.00000 0.00000 -0.46762
|
|
55 6PY 0.00000 0.00000 -1.61144 -0.03296 0.00000
|
|
56 6PZ 0.00000 0.00000 -1.50600 0.70303 0.00000
|
|
57 7PX -0.68179 0.53813 0.00000 0.00000 0.35313
|
|
58 7PY 0.00000 0.00000 0.00505 -0.41882 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.57658 0.74473 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.65360 -0.61521 0.00000
|
|
61 8D+1 -0.09927 0.49526 0.00000 0.00000 -0.55702
|
|
62 8D-1 0.00000 0.00000 0.16487 -0.23242 0.00000
|
|
63 8D+2 0.00000 0.00000 -0.30028 -0.35178 0.00000
|
|
64 8D-2 0.41161 -0.42300 0.00000 0.00000 0.77685
|
|
65 9D 0 0.00000 0.00000 -0.56954 0.38579 0.00000
|
|
66 9D+1 -0.38834 0.39214 0.00000 0.00000 0.07171
|
|
67 9D-1 0.00000 0.00000 0.04491 0.02909 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.26481 -0.07315 0.00000
|
|
69 9D-2 0.36046 -0.53152 0.00000 0.00000 -0.05209
|
|
70 3 H 1S 0.00000 0.00000 -0.16451 0.28172 0.00000
|
|
71 2S 0.00000 0.00000 -0.99135 0.26375 0.00000
|
|
72 3S 0.00000 0.00000 1.50809 -2.77460 0.00000
|
|
73 4S 0.00000 0.00000 0.13716 -0.23504 0.00000
|
|
74 5PX 0.92940 0.86751 0.00000 0.00000 -0.32169
|
|
75 5PY 0.00000 0.00000 0.46993 -0.10623 0.00000
|
|
76 5PZ 0.00000 0.00000 -0.65742 0.67973 0.00000
|
|
77 6PX -1.84143 -2.28403 0.00000 0.00000 -0.46762
|
|
78 6PY 0.00000 0.00000 -1.61144 -0.03296 0.00000
|
|
79 6PZ 0.00000 0.00000 1.50600 -0.70303 0.00000
|
|
80 7PX -0.68179 -0.53813 0.00000 0.00000 0.35313
|
|
81 7PY 0.00000 0.00000 0.00505 -0.41882 0.00000
|
|
82 7PZ 0.00000 0.00000 0.57658 -0.74473 0.00000
|
|
83 8D 0 0.00000 0.00000 0.65360 0.61521 0.00000
|
|
84 8D+1 -0.09927 -0.49526 0.00000 0.00000 -0.55702
|
|
85 8D-1 0.00000 0.00000 0.16487 -0.23242 0.00000
|
|
86 8D+2 0.00000 0.00000 0.30028 0.35178 0.00000
|
|
87 8D-2 -0.41161 -0.42300 0.00000 0.00000 -0.77685
|
|
88 9D 0 0.00000 0.00000 0.56954 -0.38579 0.00000
|
|
89 9D+1 -0.38834 -0.39214 0.00000 0.00000 0.07171
|
|
90 9D-1 0.00000 0.00000 0.04491 0.02909 0.00000
|
|
91 9D+2 0.00000 0.00000 0.26481 0.07315 0.00000
|
|
92 9D-2 -0.36046 -0.53152 0.00000 0.00000 0.05209
|
|
86 87 88 89 90
|
|
(A2)--V (A1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 5.14640 5.22153 5.30863 5.56935 5.61647
|
|
1 1 C 1S 0.00000 -0.23533 0.24999 0.00000 0.10852
|
|
2 2S 0.00000 0.65819 0.50486 0.00000 0.60359
|
|
3 3S 0.00000 1.13567 -0.03729 0.00000 0.40974
|
|
4 4S 0.00000 5.32603 -1.77739 0.00000 0.94295
|
|
5 5S 0.00000 1.22278 -0.09324 0.00000 0.48823
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.36474 0.00000
|
|
8 6PZ 0.00000 -0.54580 -0.21165 0.00000 0.02196
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -2.47601 0.00000
|
|
11 7PZ 0.00000 -0.98220 1.91093 0.00000 -0.71442
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.63478 0.00000
|
|
14 8PZ 0.00000 -2.07109 1.71896 0.00000 0.13720
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.13320 0.00000
|
|
17 9PZ 0.00000 -0.22163 0.03912 0.00000 -0.00404
|
|
18 10D 0 0.00000 -0.07320 -0.39316 0.00000 0.40297
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.17928 0.00000
|
|
21 10D+2 0.00000 -0.50171 0.33151 0.00000 0.49011
|
|
22 10D-2 -0.67726 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.14429 -1.41131 0.00000 1.02305
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.38101 0.00000
|
|
26 11D+2 0.00000 -0.34179 -0.27241 0.00000 0.94200
|
|
27 11D-2 0.00890 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.20998 -0.40692 0.00000 -0.25452
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.08867 0.00000
|
|
31 12D+2 0.00000 -0.35761 0.04751 0.00000 -0.06615
|
|
32 12D-2 0.44116 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.06637 0.22017 0.00000 -0.93993
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.87571 0.00000
|
|
36 13F+2 0.00000 -0.22641 -0.50480 0.00000 -0.79661
|
|
37 13F-2 1.05255 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 -0.03718 0.00000
|
|
40 14F 0 0.00000 0.11920 0.34959 0.00000 -0.18569
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.20051 0.00000
|
|
43 14F+2 0.00000 0.17603 0.05500 0.00000 -0.12338
|
|
44 14F-2 -0.36199 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 -0.04223 0.00000
|
|
47 2 H 1S 0.00000 0.48639 0.25334 -0.92413 0.60888
|
|
48 2S 0.00000 -2.45925 1.28255 2.96217 0.08444
|
|
49 3S 0.00000 -2.27005 0.18705 2.54552 -0.92224
|
|
50 4S 0.00000 -0.15920 -0.01311 0.23143 -0.08864
|
|
51 5PX 0.58823 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.03758 -0.72997 0.87822 -0.30607
|
|
53 5PZ 0.00000 -0.02912 0.59732 -0.12479 0.75893
|
|
54 6PX -0.18853 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.90161 -0.55451 -2.30177 1.05528
|
|
56 6PZ 0.00000 -0.96888 -1.06085 1.44645 0.12896
|
|
57 7PX -0.55104 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.29436 -0.02888 -0.99499 0.18912
|
|
59 7PZ 0.00000 -0.07821 -0.45047 0.33188 -0.43725
|
|
60 8D 0 0.00000 -0.28919 -0.39567 0.39132 0.62227
|
|
61 8D+1 0.55008 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.86394 -0.02610 -0.49065 -0.20495
|
|
63 8D+2 0.00000 0.30488 -0.60090 -0.27300 0.49754
|
|
64 8D-2 -0.62372 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.05256 -0.23988 -0.12571 -0.01241
|
|
66 9D+1 -0.19534 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.08873 0.40927 -0.47531 0.30909
|
|
68 9D+2 0.00000 -0.07065 0.16834 -0.48264 0.18651
|
|
69 9D-2 0.26359 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.48639 0.25334 0.92413 0.60888
|
|
71 2S 0.00000 -2.45925 1.28255 -2.96217 0.08444
|
|
72 3S 0.00000 -2.27005 0.18705 -2.54552 -0.92224
|
|
73 4S 0.00000 -0.15920 -0.01311 -0.23143 -0.08864
|
|
74 5PX -0.58823 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.03758 0.72997 0.87822 0.30607
|
|
76 5PZ 0.00000 -0.02912 0.59732 0.12479 0.75893
|
|
77 6PX 0.18853 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 -0.90161 0.55451 -2.30177 -1.05528
|
|
79 6PZ 0.00000 -0.96888 -1.06085 -1.44645 0.12896
|
|
80 7PX 0.55104 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -0.29436 0.02888 -0.99499 -0.18912
|
|
82 7PZ 0.00000 -0.07821 -0.45047 -0.33188 -0.43725
|
|
83 8D 0 0.00000 -0.28919 -0.39567 -0.39132 0.62227
|
|
84 8D+1 -0.55008 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.86394 0.02610 -0.49065 0.20495
|
|
86 8D+2 0.00000 0.30488 -0.60090 0.27300 0.49754
|
|
87 8D-2 -0.62372 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.05256 -0.23988 0.12571 -0.01241
|
|
89 9D+1 0.19534 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.08873 -0.40927 -0.47531 -0.30909
|
|
91 9D+2 0.00000 -0.07065 0.16834 0.48264 0.18651
|
|
92 9D-2 0.26359 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
(B2)--V (A1)--V
|
|
Eigenvalues -- 6.50615 13.98867
|
|
1 1 C 1S 0.00000 2.43723
|
|
2 2S 0.00000 12.25530
|
|
3 3S 0.00000 -2.35557
|
|
4 4S 0.00000 13.32869
|
|
5 5S 0.00000 1.40284
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.31370 0.00000
|
|
8 6PZ 0.00000 0.29925
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY -9.71139 0.00000
|
|
11 7PZ 0.00000 -7.03811
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY -6.46031 0.00000
|
|
14 8PZ 0.00000 -2.77048
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY -0.39442 0.00000
|
|
17 9PZ 0.00000 0.01473
|
|
18 10D 0 0.00000 0.18678
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 1.80320 0.00000
|
|
21 10D+2 0.00000 -0.66833
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.29138
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 4.76261 0.00000
|
|
26 11D+2 0.00000 -2.40063
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.07947
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 1.09212 0.00000
|
|
31 12D+2 0.00000 -0.06480
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.31674
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 -0.72642 0.00000
|
|
36 13F+2 0.00000 0.72456
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.45603 0.00000
|
|
40 14F 0 0.00000 0.14369
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 -0.49238 0.00000
|
|
43 14F+2 0.00000 0.33043
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.24438 0.00000
|
|
47 2 H 1S -0.13720 0.21752
|
|
48 2S 10.35017 -8.28058
|
|
49 3S 7.48404 -5.14354
|
|
50 4S 0.53005 -0.24832
|
|
51 5PX 0.00000 0.00000
|
|
52 5PY -0.60383 0.31567
|
|
53 5PZ 0.56775 -0.19764
|
|
54 6PX 0.00000 0.00000
|
|
55 6PY -4.14510 3.60999
|
|
56 6PZ 3.21743 -3.32819
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY -1.60132 1.52945
|
|
59 7PZ 1.34125 -1.47122
|
|
60 8D 0 0.11284 -0.10709
|
|
61 8D+1 0.00000 0.00000
|
|
62 8D-1 -1.10466 0.72533
|
|
63 8D+2 -0.67182 0.42001
|
|
64 8D-2 0.00000 0.00000
|
|
65 9D 0 -0.02831 -0.27642
|
|
66 9D+1 0.00000 0.00000
|
|
67 9D-1 -0.55763 0.93042
|
|
68 9D+2 -0.35570 0.51218
|
|
69 9D-2 0.00000 0.00000
|
|
70 3 H 1S 0.13720 0.21752
|
|
71 2S -10.35017 -8.28058
|
|
72 3S -7.48404 -5.14354
|
|
73 4S -0.53005 -0.24832
|
|
74 5PX 0.00000 0.00000
|
|
75 5PY -0.60383 -0.31567
|
|
76 5PZ -0.56775 -0.19764
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY -4.14510 -3.60999
|
|
79 6PZ -3.21743 -3.32819
|
|
80 7PX 0.00000 0.00000
|
|
81 7PY -1.60132 -1.52945
|
|
82 7PZ -1.34125 -1.47122
|
|
83 8D 0 -0.11284 -0.10709
|
|
84 8D+1 0.00000 0.00000
|
|
85 8D-1 -1.10466 -0.72533
|
|
86 8D+2 0.67182 0.42001
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 0.02831 -0.27642
|
|
89 9D+1 0.00000 0.00000
|
|
90 9D-1 -0.55763 -0.93042
|
|
91 9D+2 0.35570 0.51218
|
|
92 9D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99717
|
|
2 2S -0.10839 0.25954
|
|
3 3S 0.01635 0.06063 0.01602
|
|
4 4S -0.07917 0.22574 0.05410 0.21124
|
|
5 5S -0.00719 0.02070 0.00509 0.02194 0.00270
|
|
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 -0.01446 0.03510 0.00978 0.06333 0.01155
|
|
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 -0.00998 0.03728 0.01109 0.07704 0.01486
|
|
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 -0.01388 0.04010 0.01096 0.06548 0.01135
|
|
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 -0.00219 0.00613 0.00158 0.00801 0.00120
|
|
18 10D 0 0.00035 -0.00031 -0.00013 -0.00156 -0.00037
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00067 -0.00315 -0.00070 -0.00153 0.00007
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00053 -0.00021 -0.00022 -0.00318 -0.00081
|
|
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 0.00340 -0.00833 -0.00185 -0.00513 -0.00010
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00068 -0.00302 -0.00084 -0.00479 -0.00082
|
|
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 -0.00294 -0.00068 -0.00220 -0.00014
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00002 0.00037 0.00007 -0.00012 -0.00009
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00060 0.00239 0.00057 0.00191 0.00014
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00027 0.00042 0.00009 0.00022 -0.00001
|
|
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 -0.00182 0.00345 0.00078 0.00291 0.00025
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01265 0.03188 0.00682 0.01410 -0.00109
|
|
48 2S -0.00691 0.01842 0.00342 -0.00296 -0.00360
|
|
49 3S 0.00852 -0.03030 -0.00753 -0.03199 -0.00391
|
|
50 4S 0.00061 -0.00185 -0.00045 -0.00175 -0.00019
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00110 -0.00248 -0.00052 -0.00089 0.00014
|
|
53 5PZ -0.00131 0.00317 0.00073 0.00251 0.00019
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.00103 0.00231 0.00058 0.00289 0.00042
|
|
56 6PZ -0.00080 0.00142 0.00039 0.00254 0.00046
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00131 0.00492 0.00113 0.00320 0.00010
|
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59 7PZ 0.00000 -0.00018 -0.00007 0.00000 0.00000
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60 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 -0.00002 -0.00001 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00001 0.00001 0.00000 0.00000
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68 9D+2 0.00000 0.00001 0.00001 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 3 H 1S 0.00000 -0.00123 0.00050 0.00000 0.00000
|
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71 2S 0.00000 -0.00162 0.00035 0.00000 0.00000
|
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72 3S 0.00000 0.00044 -0.00037 0.00000 0.00000
|
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73 4S 0.00000 0.00013 -0.00002 0.00000 0.00000
|
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74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 5PY 0.00000 -0.00006 0.00004 0.00000 0.00000
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76 5PZ 0.00000 -0.00008 0.00004 0.00000 0.00000
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77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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78 6PY 0.00000 0.00004 -0.00003 0.00000 0.00000
|
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79 6PZ 0.00000 -0.00007 0.00001 0.00000 0.00000
|
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80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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81 7PY 0.00000 0.00018 -0.00007 0.00000 0.00000
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82 7PZ 0.00000 0.00018 -0.00007 0.00000 0.00000
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83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 8D-1 0.00000 -0.00002 0.00001 0.00000 0.00000
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86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
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91 9D+2 0.00000 -0.00001 0.00001 0.00000 0.00000
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92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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46 14F-3 0.00000
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47 2 H 1S -0.00019 0.03667
|
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48 2S -0.00025 0.04646 0.06098
|
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49 3S 0.00007 -0.00570 -0.00439 0.00823
|
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50 4S 0.00002 -0.00217 -0.00269 0.00101 0.00023
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00001 -0.00244 -0.00309 0.00015 0.00011
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53 5PZ -0.00001 0.00198 0.00235 -0.00076 -0.00016
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY -0.00001 0.00012 -0.00011 -0.00084 -0.00009
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56 6PZ -0.00001 0.00002 -0.00019 -0.00105 -0.00013
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY -0.00003 0.00457 0.00566 -0.00121 -0.00033
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59 7PZ 0.00003 -0.00437 -0.00539 0.00131 0.00033
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60 8D 0 0.00000 0.00003 -0.00001 -0.00019 -0.00002
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 -0.00063 -0.00078 0.00015 0.00004
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63 8D+2 0.00000 -0.00025 -0.00035 -0.00007 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 -0.00007 -0.00014 -0.00015 -0.00001
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00075 0.00097 0.00006 -0.00002
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68 9D+2 0.00000 0.00062 0.00078 0.00001 -0.00002
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 3 H 1S 0.00019 -0.00350 -0.00663 0.00862 0.00198
|
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71 2S 0.00025 -0.00663 -0.00917 0.01453 0.00280
|
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72 3S -0.00007 0.00862 0.01453 0.00312 -0.00047
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73 4S -0.00002 0.00198 0.00280 -0.00047 -0.00020
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74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 5PY 0.00001 0.00051 0.00054 0.00054 0.00009
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76 5PZ 0.00001 -0.00074 -0.00126 0.00021 0.00012
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77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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78 6PY -0.00001 0.00121 0.00187 0.00037 -0.00004
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79 6PZ 0.00001 -0.00212 -0.00301 -0.00028 0.00009
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80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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81 7PY -0.00003 0.00133 0.00214 -0.00089 -0.00028
|
|
82 7PZ -0.00003 0.00157 0.00246 -0.00081 -0.00028
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83 8D 0 0.00000 -0.00033 -0.00049 -0.00006 0.00001
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84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 8D-1 0.00000 -0.00014 -0.00023 0.00013 0.00004
|
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86 8D+2 0.00000 -0.00016 -0.00023 -0.00010 -0.00001
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87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 9D 0 0.00000 -0.00026 -0.00038 -0.00009 0.00001
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89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 9D-1 0.00000 -0.00040 -0.00050 -0.00018 -0.00002
|
|
91 9D+2 0.00000 0.00032 0.00038 0.00012 0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00018
|
|
53 5PZ 0.00000 -0.00012 0.00014
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00002 0.00006 0.00000 0.00010
|
|
56 6PZ 0.00000 0.00005 0.00007 0.00000 0.00013
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.00028 0.00028 0.00000 0.00008
|
|
59 7PZ 0.00000 0.00026 -0.00028 0.00000 -0.00009
|
|
60 8D 0 0.00000 0.00001 0.00001 0.00000 0.00002
|
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00004 -0.00004 0.00000 -0.00001
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63 8D+2 0.00000 0.00002 -0.00001 0.00000 0.00001
|
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 0.00000 0.00001 0.00001 0.00000 0.00002
|
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 -0.00006 0.00003 0.00000 -0.00002
|
|
68 9D+2 0.00000 -0.00005 0.00003 0.00000 -0.00001
|
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 -0.00051 -0.00074 0.00000 -0.00121
|
|
71 2S 0.00000 -0.00054 -0.00126 0.00000 -0.00187
|
|
72 3S 0.00000 -0.00054 0.00021 0.00000 -0.00037
|
|
73 4S 0.00000 -0.00009 0.00012 0.00000 0.00004
|
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74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 5PY 0.00000 -0.00009 -0.00001 0.00000 -0.00009
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76 5PZ 0.00000 0.00001 -0.00005 0.00000 -0.00003
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77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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78 6PY 0.00000 -0.00009 0.00003 0.00000 -0.00005
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79 6PZ 0.00000 0.00015 -0.00008 0.00000 0.00006
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80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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81 7PY 0.00000 0.00000 0.00012 0.00000 0.00012
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82 7PZ 0.00000 -0.00002 0.00013 0.00000 0.00011
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83 8D 0 0.00000 0.00002 -0.00001 0.00000 0.00001
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84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 8D-1 0.00000 0.00000 -0.00002 0.00000 -0.00002
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86 8D+2 0.00000 0.00002 0.00000 0.00000 0.00001
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87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 9D 0 0.00000 0.00002 -0.00001 0.00000 0.00001
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89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 9D-1 0.00000 0.00004 -0.00001 0.00000 0.00003
|
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91 9D+2 0.00000 -0.00003 0.00001 0.00000 -0.00002
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
56 6PZ 0.00018
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00009 0.00000 0.00061
|
|
59 7PZ -0.00011 0.00000 -0.00059 0.00058
|
|
60 8D 0 0.00003 0.00000 0.00002 -0.00002 0.00001
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|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 8D-1 -0.00001 0.00000 -0.00008 0.00008 0.00000
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|
63 8D+2 0.00002 0.00000 -0.00002 0.00002 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00003 0.00000 0.00000 -0.00001 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 9D-1 -0.00003 0.00000 0.00008 -0.00007 -0.00001
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|
68 9D+2 -0.00002 0.00000 0.00007 -0.00006 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 3 H 1S -0.00212 0.00000 -0.00133 0.00157 -0.00033
|
|
71 2S -0.00301 0.00000 -0.00214 0.00246 -0.00049
|
|
72 3S -0.00028 0.00000 0.00089 -0.00081 -0.00006
|
|
73 4S 0.00009 0.00000 0.00028 -0.00028 0.00001
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00015 0.00000 0.00000 0.00002 -0.00002
|
|
76 5PZ -0.00008 0.00000 -0.00012 0.00013 -0.00001
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY -0.00006 0.00000 0.00012 -0.00011 -0.00001
|
|
79 6PZ 0.00007 0.00000 -0.00023 0.00021 0.00001
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00023 0.00000 0.00026 -0.00028 0.00004
|
|
82 7PZ 0.00021 0.00000 0.00028 -0.00029 0.00003
|
|
83 8D 0 0.00001 0.00000 -0.00004 0.00003 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00003 0.00000 -0.00003 0.00003 -0.00001
|
|
86 8D+2 0.00002 0.00000 -0.00001 0.00001 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00002 0.00000 -0.00002 0.00002 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00005 0.00000 -0.00003 0.00002 0.00001
|
|
91 9D+2 -0.00004 0.00000 0.00002 -0.00002 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00000
|
|
62 8D-1 0.00000 0.00001
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00001
|
|
68 9D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00014 -0.00016 0.00000 -0.00026
|
|
71 2S 0.00000 0.00023 -0.00023 0.00000 -0.00038
|
|
72 3S 0.00000 -0.00013 -0.00010 0.00000 -0.00009
|
|
73 4S 0.00000 -0.00004 -0.00001 0.00000 0.00001
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00000 -0.00002 0.00000 -0.00002
|
|
76 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00001
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 -0.00002 -0.00001 0.00000 -0.00001
|
|
79 6PZ 0.00000 0.00003 0.00002 0.00000 0.00002
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -0.00003 0.00001 0.00000 0.00002
|
|
82 7PZ 0.00000 -0.00003 0.00001 0.00000 0.00002
|
|
83 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
91 9D+2 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 9D+1 0.00000
|
|
67 9D-1 0.00000 0.00002
|
|
68 9D+2 0.00000 0.00002 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00040 0.00032 0.00000 0.03667
|
|
71 2S 0.00000 0.00050 0.00038 0.00000 0.04646
|
|
72 3S 0.00000 0.00018 0.00012 0.00000 -0.00570
|
|
73 4S 0.00000 0.00002 0.00001 0.00000 -0.00217
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00004 0.00003 0.00000 0.00244
|
|
76 5PZ 0.00000 0.00001 0.00001 0.00000 0.00198
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.00003 0.00002 0.00000 -0.00012
|
|
79 6PZ 0.00000 -0.00005 -0.00004 0.00000 0.00002
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -0.00003 -0.00002 0.00000 -0.00457
|
|
82 7PZ 0.00000 -0.00002 -0.00002 0.00000 -0.00437
|
|
83 8D 0 0.00000 -0.00001 -0.00001 0.00000 0.00003
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
86 8D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00025
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00007
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00002 -0.00002 0.00000 -0.00075
|
|
91 9D+2 0.00000 0.00002 0.00001 0.00000 0.00062
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.06098
|
|
72 3S -0.00439 0.00823
|
|
73 4S -0.00269 0.00101 0.00023
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00309 -0.00015 -0.00011 0.00000 0.00018
|
|
76 5PZ 0.00235 -0.00076 -0.00016 0.00000 0.00012
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00011 0.00084 0.00009 0.00000 0.00002
|
|
79 6PZ -0.00019 -0.00105 -0.00013 0.00000 -0.00005
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00566 0.00121 0.00033 0.00000 -0.00028
|
|
82 7PZ -0.00539 0.00131 0.00033 0.00000 -0.00026
|
|
83 8D 0 -0.00001 -0.00019 -0.00002 0.00000 -0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00078 -0.00015 -0.00004 0.00000 0.00004
|
|
86 8D+2 -0.00035 -0.00007 0.00000 0.00000 -0.00002
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00014 -0.00015 -0.00001 0.00000 -0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00097 -0.00006 0.00002 0.00000 -0.00006
|
|
91 9D+2 0.00078 0.00001 -0.00002 0.00000 0.00005
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00014
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY -0.00006 0.00000 0.00010
|
|
79 6PZ 0.00007 0.00000 -0.00013 0.00018
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00028 0.00000 0.00008 -0.00009 0.00000
|
|
82 7PZ -0.00028 0.00000 0.00009 -0.00011 0.00000
|
|
83 8D 0 0.00001 0.00000 -0.00002 0.00003 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00004 0.00000 -0.00001 0.00001 0.00000
|
|
86 8D+2 -0.00001 0.00000 -0.00001 0.00002 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00001 0.00000 -0.00002 0.00003 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00003 0.00000 -0.00002 0.00003 0.00000
|
|
91 9D+2 0.00003 0.00000 0.00001 -0.00002 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00061
|
|
82 7PZ 0.00059 0.00058
|
|
83 8D 0 -0.00002 -0.00002 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00008 -0.00008 0.00000 0.00000 0.00001
|
|
86 8D+2 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00008 0.00007 0.00001 0.00000 -0.00001
|
|
91 9D+2 -0.00007 -0.00006 0.00000 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00000
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
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|
|
71 2S 0.06098
|
|
72 3S -0.00439 0.00823
|
|
73 4S -0.00269 0.00101 0.00023
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00309 -0.00015 -0.00011 0.00000 0.00018
|
|
76 5PZ 0.00235 -0.00076 -0.00016 0.00000 0.00012
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00011 0.00084 0.00009 0.00000 0.00002
|
|
79 6PZ -0.00019 -0.00105 -0.00013 0.00000 -0.00005
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00566 0.00121 0.00033 0.00000 -0.00028
|
|
82 7PZ -0.00539 0.00131 0.00033 0.00000 -0.00026
|
|
83 8D 0 -0.00001 -0.00019 -0.00002 0.00000 -0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00078 -0.00015 -0.00004 0.00000 0.00004
|
|
86 8D+2 -0.00035 -0.00007 0.00000 0.00000 -0.00002
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00014 -0.00015 -0.00001 0.00000 -0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00097 -0.00006 0.00002 0.00000 -0.00006
|
|
91 9D+2 0.00078 0.00001 -0.00002 0.00000 0.00005
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00014
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY -0.00006 0.00000 0.00010
|
|
79 6PZ 0.00007 0.00000 -0.00013 0.00018
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00028 0.00000 0.00008 -0.00009 0.00000
|
|
82 7PZ -0.00028 0.00000 0.00009 -0.00011 0.00000
|
|
83 8D 0 0.00001 0.00000 -0.00002 0.00003 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00004 0.00000 -0.00001 0.00001 0.00000
|
|
86 8D+2 -0.00001 0.00000 -0.00001 0.00002 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00001 0.00000 -0.00002 0.00003 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00003 0.00000 -0.00002 0.00003 0.00000
|
|
91 9D+2 0.00003 0.00000 0.00001 -0.00002 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00061
|
|
82 7PZ 0.00059 0.00058
|
|
83 8D 0 -0.00002 -0.00002 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00008 -0.00008 0.00000 0.00000 0.00001
|
|
86 8D+2 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00008 0.00007 0.00001 0.00000 -0.00001
|
|
91 9D+2 -0.00007 -0.00006 0.00000 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00000
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.99435
|
|
2 2S -0.02240 0.51909
|
|
3 3S 0.01690 0.09277 0.03204
|
|
4 4S -0.02335 0.37692 0.05797 0.42248
|
|
5 5S -0.00097 0.02078 0.00277 0.03573 0.00539
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00020 0.01419 0.00124 0.00721 -0.00038
|
|
48 2S -0.00099 0.01744 0.00195 -0.00336 -0.00315
|
|
49 3S 0.00137 -0.03269 -0.00469 -0.04913 -0.00598
|
|
50 4S 0.00005 -0.00118 -0.00015 -0.00204 -0.00033
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00003 0.00081 0.00013 0.00014 -0.00001
|
|
53 5PZ -0.00003 0.00087 0.00015 0.00033 0.00001
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00024 -0.00191 -0.00043 -0.00151 -0.00007
|
|
56 6PZ -0.00016 0.00099 0.00024 0.00112 0.00006
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00021 -0.00422 -0.00065 -0.00283 -0.00005
|
|
59 7PZ 0.00011 -0.00353 -0.00056 -0.00253 -0.00006
|
|
60 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.00009 0.00018 0.00006 0.00002 0.00000
|
|
63 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00002 0.00003 0.00001 0.00002 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00002 -0.00051 -0.00012 -0.00003 0.00000
|
|
68 9D+2 0.00006 -0.00032 -0.00008 -0.00004 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.00020 0.01419 0.00124 0.00721 -0.00038
|
|
71 2S -0.00099 0.01744 0.00195 -0.00336 -0.00315
|
|
72 3S 0.00137 -0.03269 -0.00469 -0.04913 -0.00598
|
|
73 4S 0.00005 -0.00118 -0.00015 -0.00204 -0.00033
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00003 0.00081 0.00013 0.00014 -0.00001
|
|
76 5PZ -0.00003 0.00087 0.00015 0.00033 0.00001
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00024 -0.00191 -0.00043 -0.00151 -0.00007
|
|
79 6PZ -0.00016 0.00099 0.00024 0.00112 0.00006
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00021 -0.00422 -0.00065 -0.00283 -0.00005
|
|
82 7PZ 0.00011 -0.00353 -0.00056 -0.00253 -0.00006
|
|
83 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00009 0.00018 0.00006 0.00002 0.00000
|
|
86 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00002 0.00003 0.00001 0.00002 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00002 -0.00051 -0.00012 -0.00003 0.00000
|
|
91 9D+2 0.00006 -0.00032 -0.00008 -0.00004 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.11593
|
|
8 6PZ 0.00000 0.00000 0.15618
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.09402 0.00000 0.00000 0.20385
|
|
11 7PZ 0.00000 0.00000 0.12795 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.02753 0.00000 0.00000 0.11095
|
|
14 8PZ 0.00000 0.00000 0.03273 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00050 0.00000 0.00000 0.00274
|
|
17 9PZ 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00650 0.00419 0.00000 0.02825
|
|
48 2S 0.00000 0.01421 0.01060 0.00000 0.04991
|
|
49 3S 0.00000 -0.00154 0.00177 0.00000 -0.00702
|
|
50 4S 0.00000 -0.00006 0.00001 0.00000 -0.00035
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00038 0.00068 0.00000 0.00040
|
|
53 5PZ 0.00000 0.00063 0.00002 0.00000 0.00129
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.00021 0.00098 0.00000 -0.00001
|
|
56 6PZ 0.00000 0.00078 -0.00010 0.00000 0.00173
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00062 -0.00018 0.00000 0.00322
|
|
59 7PZ 0.00000 -0.00051 0.00020 0.00000 -0.00198
|
|
60 8D 0 0.00000 0.00007 0.00009 0.00000 0.00011
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00028 0.00009 0.00000 0.00013
|
|
63 8D+2 0.00000 0.00001 0.00016 0.00000 -0.00001
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00005 0.00021 0.00000 0.00013
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.00001 0.00012 0.00000 0.00007
|
|
68 9D+2 0.00000 0.00005 -0.00017 0.00000 0.00020
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00650 0.00419 0.00000 0.02825
|
|
71 2S 0.00000 0.01421 0.01060 0.00000 0.04991
|
|
72 3S 0.00000 -0.00154 0.00177 0.00000 -0.00702
|
|
73 4S 0.00000 -0.00006 0.00001 0.00000 -0.00035
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00038 0.00068 0.00000 0.00040
|
|
76 5PZ 0.00000 0.00063 0.00002 0.00000 0.00129
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 -0.00021 0.00098 0.00000 -0.00001
|
|
79 6PZ 0.00000 0.00078 -0.00010 0.00000 0.00173
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00062 -0.00018 0.00000 0.00322
|
|
82 7PZ 0.00000 -0.00051 0.00020 0.00000 -0.00198
|
|
83 8D 0 0.00000 0.00007 0.00009 0.00000 0.00011
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00028 0.00009 0.00000 0.00013
|
|
86 8D+2 0.00000 0.00001 0.00016 0.00000 -0.00001
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00005 0.00021 0.00000 0.00013
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00001 0.00012 0.00000 0.00007
|
|
91 9D+2 0.00000 0.00005 -0.00017 0.00000 0.00020
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.28109
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.13273
|
|
14 8PZ 0.13289 0.00000 0.00000 0.13966
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00612 0.00000 0.00000
|
|
17 9PZ 0.00420 0.00000 0.00000 0.00841 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01933 0.00000 0.01892 0.01023 0.00000
|
|
48 2S 0.03862 0.00000 0.04472 0.02862 0.00000
|
|
49 3S 0.00780 0.00000 -0.01044 0.01101 0.00000
|
|
50 4S 0.00004 0.00000 -0.00088 0.00011 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00146 0.00000 -0.00019 0.00029 0.00000
|
|
53 5PZ 0.00001 0.00000 0.00032 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00217 0.00000 0.00056 0.00079 0.00000
|
|
56 6PZ 0.00102 0.00000 0.00070 0.00172 0.00000
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70 3 H 1S 0.00000 0.00000 -0.00016 0.00000 0.07333
|
|
71 2S 0.00000 0.00000 -0.00029 0.00000 0.06562
|
|
72 3S 0.00000 0.00000 -0.00004 0.00000 -0.00426
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
79 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.12197
|
|
72 3S -0.00693 0.01646
|
|
73 4S -0.00200 0.00144 0.00046
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00027
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY 0.00000 0.00000 0.00019
|
|
79 6PZ 0.00008 0.00000 0.00000 0.00036
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
82 7PZ -0.00010 0.00000 0.00000 -0.00013 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00122
|
|
82 7PZ 0.00000 0.00117
|
|
83 8D 0 0.00000 0.00000 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00001
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00003
|
|
92 9D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96556 0.98278 0.98278 0.00000
|
|
2 2S 0.96745 0.48373 0.48373 0.00000
|
|
3 3S 0.19665 0.09832 0.09832 0.00000
|
|
4 4S 0.76447 0.38224 0.38224 0.00000
|
|
5 5S 0.04379 0.02190 0.02190 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.28048 0.14024 0.14024 0.00000
|
|
8 6PZ 0.35494 0.17747 0.17747 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.56366 0.28183 0.28183 0.00000
|
|
11 7PZ 0.69025 0.34513 0.34513 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.39303 0.19651 0.19651 0.00000
|
|
14 8PZ 0.42205 0.21102 0.21102 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.01336 0.00668 0.00668 0.00000
|
|
17 9PZ 0.01974 0.00987 0.00987 0.00000
|
|
18 10D 0 0.00100 0.00050 0.00050 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00875 0.00437 0.00437 0.00000
|
|
21 10D+2 0.00187 0.00093 0.00093 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00430 0.00215 0.00215 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.04066 0.02033 0.02033 0.00000
|
|
26 11D+2 0.00718 0.00359 0.00359 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00237 0.00118 0.00118 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.02008 0.01004 0.01004 0.00000
|
|
31 12D+2 0.00102 0.00051 0.00051 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00027 0.00014 0.00014 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00024 0.00012 0.00012 0.00000
|
|
36 13F+2 0.00072 0.00036 0.00036 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00004 -0.00002 -0.00002 0.00000
|
|
40 14F 0 0.00014 0.00007 0.00007 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00168 0.00084 0.00084 0.00000
|
|
43 14F+2 0.00087 0.00044 0.00044 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00019 0.00010 0.00010 0.00000
|
|
47 2 H 1S 0.26129 0.13064 0.13064 0.00000
|
|
48 2S 0.40782 0.20391 0.20391 0.00000
|
|
49 3S -0.06908 -0.03454 -0.03454 0.00000
|
|
50 4S -0.00459 -0.00229 -0.00229 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00472 0.00236 0.00236 0.00000
|
|
53 5PZ 0.00387 0.00194 0.00194 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00273 0.00136 0.00136 0.00000
|
|
56 6PZ 0.00862 0.00431 0.00431 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00488 0.00244 0.00244 0.00000
|
|
59 7PZ -0.00664 -0.00332 -0.00332 0.00000
|
|
60 8D 0 0.00064 0.00032 0.00032 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00066 0.00033 0.00033 0.00000
|
|
63 8D+2 0.00037 0.00018 0.00018 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00165 0.00082 0.00082 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00087 0.00043 0.00043 0.00000
|
|
68 9D+2 -0.00116 -0.00058 -0.00058 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.26129 0.13064 0.13064 0.00000
|
|
71 2S 0.40782 0.20391 0.20391 0.00000
|
|
72 3S -0.06908 -0.03454 -0.03454 0.00000
|
|
73 4S -0.00459 -0.00229 -0.00229 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00472 0.00236 0.00236 0.00000
|
|
76 5PZ 0.00387 0.00194 0.00194 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00273 0.00136 0.00136 0.00000
|
|
79 6PZ 0.00862 0.00431 0.00431 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00488 0.00244 0.00244 0.00000
|
|
82 7PZ -0.00664 -0.00332 -0.00332 0.00000
|
|
83 8D 0 0.00064 0.00032 0.00032 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00066 0.00033 0.00033 0.00000
|
|
86 8D+2 0.00037 0.00018 0.00018 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00165 0.00082 0.00082 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00087 0.00043 0.00043 0.00000
|
|
91 9D+2 -0.00116 -0.00058 -0.00058 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 6.244736 0.260987 0.260987
|
|
2 H 0.260987 0.322141 0.033517
|
|
3 H 0.260987 0.033517 0.322141
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.766710 0.000000
|
|
2 H 0.383355 0.000000
|
|
3 H 0.383355 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 25.3400
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.8841 Tot= 1.8841
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.4587 YY= -7.2620 ZZ= -9.6005
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3151 YY= 0.5117 ZZ= -1.8268
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4533 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7487 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5425 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.3248 YYYY= -14.9101 ZZZZ= -18.6935 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.8104 XXZZ= -4.2044 YYZZ= -5.2341
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.989546625603D+00 E-N=-1.022921625352D+02 KE= 3.882123609594D+01
|
|
Symmetry A1 KE= 3.687274552289D+01
|
|
Symmetry A2 KE= 1.268409304331D-34
|
|
Symmetry B1 KE= 8.805658657730D-33
|
|
Symmetry B2 KE= 1.948490573051D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.296973 16.036021
|
|
2 (A1)--O -0.891638 1.254581
|
|
3 (B2)--O -0.558345 0.974245
|
|
4 (A1)--O -0.399849 1.145771
|
|
5 (B1)--V 0.024482 0.442073
|
|
6 (A1)--V 0.028531 0.061985
|
|
7 (B2)--V 0.047555 0.064088
|
|
8 (A1)--V 0.094654 0.136692
|
|
9 (B1)--V 0.121751 0.458852
|
|
10 (B2)--V 0.129202 0.145980
|
|
11 (A1)--V 0.142751 0.280511
|
|
12 (B2)--V 0.218577 0.403491
|
|
13 (A1)--V 0.241913 0.326386
|
|
14 (A1)--V 0.258147 0.371449
|
|
15 (A2)--V 0.267081 0.307378
|
|
16 (B1)--V 0.280594 0.373674
|
|
17 (B2)--V 0.338405 0.395166
|
|
18 (A1)--V 0.353029 0.453349
|
|
19 (B1)--V 0.372926 0.488091
|
|
20 (B2)--V 0.378273 0.394179
|
|
21 (A2)--V 0.395602 0.404579
|
|
22 (A1)--V 0.399346 0.607818
|
|
23 (A1)--V 0.416358 0.554770
|
|
24 (B2)--V 0.428193 0.771953
|
|
25 (B2)--V 0.625317 0.946022
|
|
26 (A1)--V 0.634484 0.969151
|
|
27 (B1)--V 0.637050 1.247666
|
|
28 (A1)--V 0.701409 1.345952
|
|
29 (B1)--V 0.816953 0.907804
|
|
30 (A1)--V 0.832483 0.987592
|
|
31 (B2)--V 0.846802 1.330061
|
|
32 (A2)--V 0.850423 1.015404
|
|
33 (B1)--V 0.935746 1.070559
|
|
34 (B2)--V 0.947553 1.075883
|
|
35 (A1)--V 0.959026 1.632057
|
|
36 (B2)--V 0.984297 1.150091
|
|
37 (A2)--V 1.024016 1.125708
|
|
38 (A1)--V 1.032069 1.157712
|
|
39 (B2)--V 1.065457 1.147340
|
|
40 (A1)--V 1.079113 1.164659
|
|
41 (B1)--V 1.108645 1.281344
|
|
42 (A1)--V 1.132120 1.295038
|
|
43 (A2)--V 1.169010 1.296001
|
|
44 (B1)--V 1.273717 1.388602
|
|
45 (A1)--V 1.286146 1.425504
|
|
46 (B2)--V 1.298904 1.355503
|
|
47 (A2)--V 1.329352 1.389726
|
|
48 (A1)--V 1.439751 1.557237
|
|
49 (B1)--V 1.446703 1.533444
|
|
50 (B2)--V 1.519745 1.625078
|
|
51 (A1)--V 1.535234 2.142774
|
|
52 (B2)--V 1.620727 1.957854
|
|
53 (B1)--V 1.698924 2.379687
|
|
54 (B2)--V 1.827447 2.401769
|
|
55 (B2)--V 1.959974 2.441919
|
|
56 (A2)--V 1.961225 2.159476
|
|
57 (A1)--V 2.056881 2.387721
|
|
58 (A1)--V 2.167479 3.595057
|
|
59 (B1)--V 2.824016 5.130580
|
|
60 (A1)--V 2.872622 4.119406
|
|
61 (B2)--V 2.925702 3.869255
|
|
62 (A1)--V 3.065680 5.567377
|
|
63 (A2)--V 3.222596 4.075028
|
|
64 (B1)--V 3.282176 4.114788
|
|
65 (A1)--V 3.341223 4.015714
|
|
66 (B1)--V 3.406310 3.848530
|
|
67 (B2)--V 3.476371 4.066317
|
|
68 (A1)--V 3.521794 4.518063
|
|
69 (B2)--V 3.566675 5.012386
|
|
70 (B1)--V 3.615639 4.500937
|
|
71 (A1)--V 3.641644 4.476445
|
|
72 (A2)--V 3.702806 4.358033
|
|
73 (B2)--V 3.734901 4.819199
|
|
74 (A1)--V 3.857385 4.595576
|
|
75 (A2)--V 3.968409 4.283995
|
|
76 (B2)--V 4.003588 5.464429
|
|
77 (A1)--V 4.188732 4.711684
|
|
78 (B2)--V 4.197408 4.570199
|
|
79 (B1)--V 4.335960 4.702396
|
|
80 (A1)--V 4.497074 5.016218
|
|
81 (B1)--V 4.558528 5.132555
|
|
82 (A2)--V 4.668079 5.114740
|
|
83 (B2)--V 4.846143 5.265722
|
|
84 (B2)--V 4.979647 5.598186
|
|
85 (B1)--V 5.016915 5.560631
|
|
86 (A2)--V 5.146402 5.791174
|
|
87 (A1)--V 5.221527 6.965625
|
|
88 (A1)--V 5.308626 6.461200
|
|
89 (B2)--V 5.569353 6.489153
|
|
90 (A1)--V 5.616473 6.446402
|
|
91 (B2)--V 6.506154 7.476384
|
|
92 (A1)--V 13.988672 32.849844
|
|
Total kinetic energy from orbitals= 3.882123609594D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
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3 Atom 0.000000 0.000000 0.000000
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--------------------------------------------------------
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---------------------------------------------------------------------------------
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Anisotropic Spin Dipole Couplings in Principal Axis System
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---------------------------------------------------------------------------------
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 6.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2\LOOS\04-Apr-2019
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\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292
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1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF
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=-38.892721\MP2=-39.0341421\MP3=-39.0539015\PUHF=-38.892721\PMP2-0=-39
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.0341421\MP4SDQ=-39.0571151\CCSD=-39.05934\CCSD(T)=-39.0644646\RMSD=7.
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072e-09\PG=C02V [C2(C1),SGV(H2)]\\@
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I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
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-- LINUS OF PEANUTS
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Job cpu time: 0 days 1 hours 8 minutes 23.9 seconds.
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File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Thu Apr 4 22:15:57 2019.
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