8026 lines
540 KiB
Plaintext
8026 lines
540 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH3.inp
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Output=CH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118664.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118665.
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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 22:19:31 2019, MaxMem= 13421772800 cpu: 2.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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H 1 CH
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H 1 CH 2 120.
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H 1 CH 2 120. 3 180. 0
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Variables:
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CH 1.08131
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 12 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 22:19:31 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 1.081308
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3 1 0 0.936440 0.000000 -0.540654
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4 1 0 -0.936440 0.000000 -0.540654
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 H 1.081308 0.000000
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3 H 1.081308 1.872881 0.000000
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4 H 1.081308 1.872881 1.872881 0.000000
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Stoichiometry CH3(2)
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Framework group D3H[O(C),3C2(H)]
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Deg. of freedom 1
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Full point group D3H NOp 12
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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 0.000000
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2 1 0 0.000000 1.081308 0.000000
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3 1 0 0.936440 -0.540654 0.000000
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4 1 0 -0.936440 -0.540654 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
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Leave Link 202 at Thu Apr 4 22:19:31 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 63 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 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 2.043376419935 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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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 2.043376419935 0.000000000000
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 1.769615889158 -1.021688209968 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 25 S 1 bf 71 - 71 1.769615889158 -1.021688209968 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 1.769615889158 -1.021688209968 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 1.769615889158 -1.021688209968 0.000000000000
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 1.769615889158 -1.021688209968 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 1.769615889158 -1.021688209968 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 1.769615889158 -1.021688209968 0.000000000000
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 1.769615889158 -1.021688209968 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 1.769615889158 -1.021688209968 0.000000000000
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 33 S 3 bf 93 - 93 -1.769615889158 -1.021688209968 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 34 S 1 bf 94 - 94 -1.769615889158 -1.021688209968 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 35 S 1 bf 95 - 95 -1.769615889158 -1.021688209968 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 36 S 1 bf 96 - 96 -1.769615889158 -1.021688209968 0.000000000000
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 37 P 1 bf 97 - 99 -1.769615889158 -1.021688209968 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 38 P 1 bf 100 - 102 -1.769615889158 -1.021688209968 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 39 P 1 bf 103 - 105 -1.769615889158 -1.021688209968 0.000000000000
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 40 D 1 bf 106 - 110 -1.769615889158 -1.021688209968 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 41 D 1 bf 111 - 115 -1.769615889158 -1.021688209968 0.000000000000
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0.2470000000D+00 0.1000000000D+01
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There are 55 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 14 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 36 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 25 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 46 symmetry adapted basis functions of A1 symmetry.
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There are 14 symmetry adapted basis functions of A2 symmetry.
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There are 32 symmetry adapted basis functions of B1 symmetry.
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There are 23 symmetry adapted basis functions of B2 symmetry.
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115 basis functions, 153 primitive gaussians, 130 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 22:19:31 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= 115 RedAO= T EigKep= 1.16D-04 NBF= 46 14 32 23
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 32 23
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Leave Link 302 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 4.9
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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 22:19:31 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= -39.6492587789306
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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') (E') (E') (A2")
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Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E')
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(A1') (E") (E") (A2") (E') (E') (A2') (A1') (A1')
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(E') (E') (E") (E") (E') (E') (A1') (A2") (E')
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(E') (E') (E') (E") (E") (A2') (A1') (A1') (A2")
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(E') (E') (E") (E") (E') (E') (A1") (A1') (E")
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(E") (E') (E') (A2") (E') (E') (A1') (A2") (E')
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(E') (A2') (E") (E") (A1') (E') (E') (E") (E")
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(A2') (A1') (E') (E') (A2") (E') (E') (E") (E")
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(A1') (A2") (E') (E') (E") (E") (A2') (E') (E')
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(A1') (A1') (E') (E') (A1") (E') (E') (E") (E")
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(A1') (A2") (E") (E") (E') (E') (A2") (A2') (E')
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(E') (E") (E") (E') (E') (A1') (A1') (E') (E')
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(A2') (A1')
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The electronic state of the initial guess is 2-A2".
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Leave Link 401 at Thu Apr 4 22:19:32 2019, MaxMem= 13421772800 cpu: 5.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=28017242.
|
|
IVT= 73892 IEndB= 73892 NGot= 13421772800 MDV= 13410324638
|
|
LenX= 13410324638 LenY= 13410307297
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -39.5041920452586
|
|
DIIS: error= 3.50D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -39.5041920452586 IErMin= 1 ErrMin= 3.50D-02
|
|
ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 1.14D-01
|
|
IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.096 Goal= None Shift= 0.000
|
|
GapD= 0.096 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
|
Damping current iteration by 2.50D-01
|
|
RMSDP=2.14D-03 MaxDP=6.95D-02 OVMax= 2.30D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -39.5222018619987 Delta-E= -0.018009816740 Rises=F Damp=T
|
|
DIIS: error= 2.51D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -39.5222018619987 IErMin= 2 ErrMin= 2.51D-02
|
|
ErrMax= 2.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-02 BMatP= 1.14D-01
|
|
IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01
|
|
Coeff-Com: -0.147D+01 0.247D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.110D+01 0.210D+01
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=2.54D-03 MaxDP=1.61D-01 DE=-1.80D-02 OVMax= 4.11D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -39.5538638811711 Delta-E= -0.031662019172 Rises=F Damp=F
|
|
DIIS: error= 1.47D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -39.5538638811711 IErMin= 3 ErrMin= 1.47D-02
|
|
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 5.41D-02
|
|
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
|
|
Coeff-Com: -0.612D+00 0.887D+00 0.726D+00
|
|
Coeff-En: 0.000D+00 0.209D-01 0.979D+00
|
|
Coeff: -0.523D+00 0.760D+00 0.763D+00
|
|
Gap= 0.122 Goal= None Shift= 0.000
|
|
RMSDP=2.27D-03 MaxDP=1.60D-01 DE=-3.17D-02 OVMax= 2.41D-01
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -39.5726862026464 Delta-E= -0.018822321475 Rises=F Damp=F
|
|
DIIS: error= 3.99D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -39.5726862026464 IErMin= 4 ErrMin= 3.99D-03
|
|
ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 5.83D-03
|
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02
|
|
Coeff-Com: -0.210D+00 0.274D+00 0.132D+00 0.803D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.201D+00 0.263D+00 0.127D+00 0.811D+00
|
|
Gap= 0.111 Goal= None Shift= 0.000
|
|
RMSDP=5.83D-04 MaxDP=2.68D-02 DE=-1.88D-02 OVMax= 3.10D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -39.5730007804494 Delta-E= -0.000314577803 Rises=F Damp=F
|
|
DIIS: error= 2.41D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -39.5730007804494 IErMin= 5 ErrMin= 2.41D-03
|
|
ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.66D-04
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02
|
|
Coeff-Com: -0.697D-01 0.976D-01-0.673D-01-0.221D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.680D-01 0.952D-01-0.657D-01-0.216D-01 0.106D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=2.39D-04 MaxDP=1.47D-02 DE=-3.15D-04 OVMax= 2.10D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -39.5732740715412 Delta-E= -0.000273291092 Rises=F Damp=F
|
|
DIIS: error= 1.07D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -39.5732740715412 IErMin= 6 ErrMin= 1.07D-03
|
|
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.02D-04
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
|
|
Coeff-Com: -0.125D-01 0.202D-01-0.166D-03-0.787D-01-0.309D+00 0.138D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.123D-01 0.200D-01-0.165D-03-0.779D-01-0.306D+00 0.138D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=6.69D-05 MaxDP=3.22D-03 DE=-2.73D-04 OVMax= 9.36D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -39.5733220222996 Delta-E= -0.000047950758 Rises=F Damp=F
|
|
DIIS: error= 3.14D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -39.5733220222996 IErMin= 7 ErrMin= 3.14D-04
|
|
ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.66D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
|
|
Coeff-Com: -0.763D-02 0.897D-02 0.165D-01 0.270D-01-0.130D+00-0.274D+00
|
|
Coeff-Com: 0.136D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.761D-02 0.894D-02 0.164D-01 0.269D-01-0.130D+00-0.273D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=2.44D-05 MaxDP=2.10D-03 DE=-4.80D-05 OVMax= 2.58D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -39.5733260227133 Delta-E= -0.000004000414 Rises=F Damp=F
|
|
DIIS: error= 9.08D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -39.5733260227133 IErMin= 8 ErrMin= 9.08D-05
|
|
ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.72D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.420D-02 0.555D-02-0.200D-02-0.216D-02 0.475D-02 0.119D-01
|
|
Coeff-Com: -0.603D-02 0.992D+00
|
|
Coeff: -0.420D-02 0.555D-02-0.200D-02-0.216D-02 0.475D-02 0.119D-01
|
|
Coeff: -0.603D-02 0.992D+00
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=3.14D-06 MaxDP=2.08D-04 DE=-4.00D-06 OVMax= 4.13D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -39.5733262861007 Delta-E= -0.000000263387 Rises=F Damp=F
|
|
DIIS: error= 5.50D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -39.5733262861007 IErMin= 9 ErrMin= 5.50D-05
|
|
ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 1.70D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.593D-03-0.577D-03-0.213D-02-0.193D-02 0.848D-02-0.139D-01
|
|
Coeff-Com: -0.109D+00-0.192D+00 0.131D+01
|
|
Coeff: 0.593D-03-0.577D-03-0.213D-02-0.193D-02 0.848D-02-0.139D-01
|
|
Coeff: -0.109D+00-0.192D+00 0.131D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=4.94D-06 MaxDP=3.46D-04 DE=-2.63D-07 OVMax= 7.92D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -39.5733264436826 Delta-E= -0.000000157582 Rises=F Damp=F
|
|
DIIS: error= 4.80D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -39.5733264436826 IErMin=10 ErrMin= 4.80D-06
|
|
ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 4.63D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.250D-04-0.512D-04 0.243D-03 0.453D-03 0.287D-02 0.971D-03
|
|
Coeff-Com: -0.203D-02 0.126D+00-0.354D+00 0.122D+01
|
|
Coeff: 0.250D-04-0.512D-04 0.243D-03 0.453D-03 0.287D-02 0.971D-03
|
|
Coeff: -0.203D-02 0.126D+00-0.354D+00 0.122D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=4.19D-07 MaxDP=2.58D-05 DE=-1.58D-07 OVMax= 4.03D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -39.5733264453019 Delta-E= -0.000000001619 Rises=F Damp=F
|
|
DIIS: error= 8.85D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -39.5733264453019 IErMin=11 ErrMin= 8.85D-07
|
|
ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 9.12D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.590D-05-0.968D-05 0.271D-04-0.190D-04-0.278D-03 0.417D-03
|
|
Coeff-Com: 0.112D-02-0.173D-01 0.316D-01-0.443D-01 0.103D+01
|
|
Coeff: 0.590D-05-0.968D-05 0.271D-04-0.190D-04-0.278D-03 0.417D-03
|
|
Coeff: 0.112D-02-0.173D-01 0.316D-01-0.443D-01 0.103D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=7.74D-08 MaxDP=4.83D-06 DE=-1.62D-09 OVMax= 1.17D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -39.5733264453616 Delta-E= -0.000000000060 Rises=F Damp=F
|
|
DIIS: error= 1.12D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -39.5733264453616 IErMin=12 ErrMin= 1.12D-07
|
|
ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 1.82D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.119D-05 0.139D-05 0.256D-05 0.122D-04-0.349D-05-0.468D-04
|
|
Coeff-Com: 0.256D-03 0.216D-02-0.540D-02 0.716D-02-0.210D+00 0.121D+01
|
|
Coeff: -0.119D-05 0.139D-05 0.256D-05 0.122D-04-0.349D-05-0.468D-04
|
|
Coeff: 0.256D-03 0.216D-02-0.540D-02 0.716D-02-0.210D+00 0.121D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-08 MaxDP=5.60D-07 DE=-5.97D-11 OVMax= 1.60D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -39.5733264453625 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.07D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -39.5733264453625 IErMin=13 ErrMin= 1.07D-08
|
|
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 2.18D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.152D-06 0.186D-06 0.642D-07-0.485D-06 0.154D-06 0.294D-05
|
|
Coeff-Com: -0.592D-05-0.520D-04-0.948D-04 0.760D-03 0.142D-01-0.141D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: -0.152D-06 0.186D-06 0.642D-07-0.485D-06 0.154D-06 0.294D-05
|
|
Coeff: -0.592D-05-0.520D-04-0.948D-04 0.760D-03 0.142D-01-0.141D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.105 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-09 MaxDP=6.07D-08 DE=-9.45D-13 OVMax= 1.16D-07
|
|
|
|
SCF Done: E(ROHF) = -39.5733264454 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.11D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.950221410035D+01 PE=-1.110379047913D+02 EE= 2.230577301985D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 22:19:33 2019, MaxMem= 13421772800 cpu: 37.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
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 1.86D-04
|
|
Largest core mixing into a valence orbital is 2.27D-05
|
|
Largest valence mixing into a core orbital is 2.05D-04
|
|
Largest core mixing into a valence orbital is 4.20D-05
|
|
Range of M.O.s used for correlation: 2 115
|
|
NBasis= 115 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 114 NOA= 4 NOB= 3 NVA= 110 NVB= 111
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.46470004D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.46540782D+02
|
|
|
|
Singles contribution to E2= -0.2626309103D-02
|
|
Leave Link 801 at Thu Apr 4 22:19:34 2019, MaxMem= 13421772800 cpu: 8.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421229749
|
|
LASXX= 733501 LTotXX= 733501 LenRXX= 1491400
|
|
LTotAB= 757899 MaxLAS= 2806224 LenRXY= 0
|
|
NonZer= 2224901 LenScr= 3932160 LnRSAI= 2806224
|
|
LnScr1= 4718592 LExtra= 0 Total= 12948376
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 13421229749
|
|
LASXX= 562792 LTotXX= 562792 LenRXX= 1104463
|
|
LTotAB= 541671 MaxLAS= 2104668 LenRXY= 0
|
|
NonZer= 1667255 LenScr= 2949120 LnRSAI= 2104668
|
|
LnScr1= 3670016 LExtra= 0 Total= 9828267
|
|
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 = 0.7726533768D-02 E2= -0.2219169494D-01
|
|
alpha-beta T2 = 0.4007733936D-01 E2= -0.1324998222D+00
|
|
beta-beta T2 = 0.2653650605D-02 E2= -0.8063666622D-02
|
|
ANorm= 0.1025697622D+01
|
|
E2 = -0.1653814929D+00 EUMP2 = -0.39738707938267D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.39573326445D+02 E(PMP2)= -0.39738707938D+02
|
|
Leave Link 804 at Thu Apr 4 22:19:35 2019, MaxMem= 13421772800 cpu: 22.5
|
|
(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=27945250.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.21306872D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.5326896D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1621419621
|
|
E3= -0.18011223D-01 EROMP3= -0.39756719161D+02
|
|
E4(SDQ)= -0.16230014D-02 ROMP4(SDQ)= -0.39758342162D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.16207510 E(Corr)= -39.735401543
|
|
NORM(A)= 0.10244869D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5177310D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1650885551
|
|
DE(Corr)= -0.17971898 E(CORR)= -39.753045427 Delta=-1.76D-02
|
|
NORM(A)= 0.10255374D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3344607D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1769450746
|
|
DE(Corr)= -0.18038268 E(CORR)= -39.753709126 Delta=-6.64D-04
|
|
NORM(A)= 0.10304509D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.7762814D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1848403092
|
|
DE(Corr)= -0.18313451 E(CORR)= -39.756460957 Delta=-2.75D-03
|
|
NORM(A)= 0.10344763D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.5483773D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1861144925
|
|
DE(Corr)= -0.18512534 E(CORR)= -39.758451790 Delta=-1.99D-03
|
|
NORM(A)= 0.10352137D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.9463486D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1852335489
|
|
DE(Corr)= -0.18544150 E(CORR)= -39.758767941 Delta=-3.16D-04
|
|
NORM(A)= 0.10347603D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.9564407D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1852406951
|
|
DE(Corr)= -0.18523769 E(CORR)= -39.758564134 Delta= 2.04D-04
|
|
NORM(A)= 0.10347656D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4912171D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1852397996
|
|
DE(Corr)= -0.18523988 E(CORR)= -39.758566329 Delta=-2.20D-06
|
|
NORM(A)= 0.10347642D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.6307403D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1852394208
|
|
DE(Corr)= -0.18523929 E(CORR)= -39.758565738 Delta= 5.91D-07
|
|
NORM(A)= 0.10347641D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.6367324D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1852393937
|
|
DE(Corr)= -0.18523938 E(CORR)= -39.758565830 Delta=-9.14D-08
|
|
NORM(A)= 0.10347640D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.2984865D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1852394038
|
|
DE(Corr)= -0.18523938 E(CORR)= -39.758565828 Delta= 1.26D-09
|
|
NORM(A)= 0.10347640D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.26D-09 Conv= 1.00D-07 ErrA1= 5.30D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.40D-02
|
|
Time for triples= 8339.60 seconds.
|
|
T4(CCSD)= -0.51417167D-02
|
|
T5(CCSD)= 0.71626084D-04
|
|
CCSD(T)= -0.39763635919D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 22:25:55 2019, MaxMem= 13421772800 cpu: 8780.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E')
|
|
(A1') (E") (E") (A2") (E') (E') (A2') (A1') (A1')
|
|
(E") (E") (E') (E') (E') (E') (A2") (A1') (E')
|
|
(E') (E') (E') (E") (E") (A2') (A1') (A1') (E')
|
|
(E') (A2") (E") (E") (E') (E') (A1") (A1') (E')
|
|
(E') (E") (E") (A2") (E') (E') (A1') (A2') (E')
|
|
(E') (A2") (E") (E") (A1') (E') (E') (A2') (E")
|
|
(E") (E') (E') (A1') (A2") (E') (E') (A1') (E")
|
|
(E") (A2") (E') (E') (E") (E") (E') (E') (A2')
|
|
(A1') (A1') (A1") (E') (E') (E') (E') (A1') (E")
|
|
(E") (A2") (E") (E") (E') (E') (A2') (A2") (E')
|
|
(E') (E") (E") (E') (E') (A1') (A1') (E') (E')
|
|
(A2') (A1')
|
|
The electronic state is 2-A2".
|
|
Alpha occ. eigenvalues -- -11.23558 -0.94048 -0.58401 -0.58401 -0.37402
|
|
Alpha virt. eigenvalues -- 0.03062 0.04807 0.04807 0.09400 0.13086
|
|
Alpha virt. eigenvalues -- 0.13086 0.14141 0.21920 0.21920 0.23385
|
|
Alpha virt. eigenvalues -- 0.26825 0.26825 0.32968 0.33644 0.33644
|
|
Alpha virt. eigenvalues -- 0.34217 0.36958 0.39639 0.39992 0.39992
|
|
Alpha virt. eigenvalues -- 0.41574 0.41574 0.46005 0.46005 0.61801
|
|
Alpha virt. eigenvalues -- 0.63526 0.72902 0.72902 0.83744 0.83744
|
|
Alpha virt. eigenvalues -- 0.84023 0.84023 0.85407 0.89345 0.95361
|
|
Alpha virt. eigenvalues -- 0.99742 0.99742 0.99780 1.00665 1.00665
|
|
Alpha virt. eigenvalues -- 1.06694 1.06694 1.08310 1.11022 1.13076
|
|
Alpha virt. eigenvalues -- 1.13076 1.14386 1.14386 1.30640 1.42092
|
|
Alpha virt. eigenvalues -- 1.42092 1.57128 1.59996 1.60489 1.60489
|
|
Alpha virt. eigenvalues -- 1.61432 1.63291 1.63291 1.72770 1.93358
|
|
Alpha virt. eigenvalues -- 1.93358 2.04878 2.05970 2.05970 2.17576
|
|
Alpha virt. eigenvalues -- 2.17576 2.23660 2.93579 2.96571 2.96571
|
|
Alpha virt. eigenvalues -- 3.18875 3.22572 3.22572 3.53160 3.59409
|
|
Alpha virt. eigenvalues -- 3.59409 3.59681 3.59681 3.65770 3.65770
|
|
Alpha virt. eigenvalues -- 3.66630 3.69375 3.89249 3.90793 3.98852
|
|
Alpha virt. eigenvalues -- 3.98852 4.21543 4.21543 4.35862 4.36774
|
|
Alpha virt. eigenvalues -- 4.36774 4.62948 4.78292 4.78292 4.84583
|
|
Alpha virt. eigenvalues -- 4.84583 4.99962 5.03774 5.27601 5.27601
|
|
Alpha virt. eigenvalues -- 5.35790 5.35790 5.41730 5.41730 5.56870
|
|
Alpha virt. eigenvalues -- 6.34464 6.46704 6.46704 6.66988 16.52736
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
|
|
Eigenvalues -- -11.23558 -0.94048 -0.58401 -0.58401 -0.37402
|
|
1 1 C 1S 0.97891 -0.18007 0.00000 0.00000 0.00000
|
|
2 2S -0.00638 0.44917 0.00000 0.00000 0.00000
|
|
3 3S 0.04175 0.09503 0.00000 0.00000 0.00000
|
|
4 4S 0.00749 0.39795 0.00000 0.00000 0.00000
|
|
5 5S 0.00222 0.02332 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.23846 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.23846 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.31497
|
|
9 7PX 0.00000 0.00000 0.31698 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.31698 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.44285
|
|
12 8PX 0.00000 0.00000 0.25889 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.25889 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.35378
|
|
15 9PX 0.00000 0.00000 0.01201 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.01201 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.03626
|
|
18 10D 0 -0.00081 -0.01171 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 -0.01736 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01736 0.00000 0.00000
|
|
23 11D 0 0.00030 -0.03035 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 -0.04693 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.04693 0.00000 0.00000
|
|
28 12D 0 -0.00018 -0.00396 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 -0.04366 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.04366 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00251
|
|
34 13F+1 0.00000 0.00000 -0.00312 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00312 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 -0.00098 -0.00633 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00441
|
|
41 14F+1 0.00000 0.00000 -0.00529 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.00529 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 0.00182 -0.01540 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00024 0.09234 0.00000 0.16889 0.00000
|
|
48 2S 0.00077 0.07299 0.00000 0.20078 0.00000
|
|
49 3S -0.00297 -0.03179 0.00000 -0.10260 0.00000
|
|
50 4S -0.00024 -0.00228 0.00000 -0.00938 0.00000
|
|
51 5PX 0.00000 0.00000 0.00448 0.00000 0.00000
|
|
52 5PY 0.00032 -0.00945 0.00000 -0.01398 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
54 6PX 0.00000 0.00000 0.01430 0.00000 0.00000
|
|
55 6PY 0.00083 0.00316 0.00000 0.00468 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.02551
|
|
57 7PX 0.00000 0.00000 0.01634 0.00000 0.00000
|
|
58 7PY 0.00090 0.01697 0.00000 0.04237 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
60 8D 0 0.00016 -0.00088 0.00000 -0.00134 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00380
|
|
63 8D+2 0.00035 -0.00117 0.00000 -0.00255 0.00000
|
|
64 8D-2 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
65 9D 0 0.00048 0.00036 0.00000 0.00071 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
68 9D+2 -0.00002 0.00402 0.00000 0.00289 0.00000
|
|
69 9D-2 0.00000 0.00000 -0.00369 0.00000 0.00000
|
|
70 3 H 1S 0.00024 0.09234 0.14626 -0.08444 0.00000
|
|
71 2S 0.00077 0.07299 0.17388 -0.10039 0.00000
|
|
72 3S -0.00297 -0.03179 -0.08886 0.05130 0.00000
|
|
73 4S -0.00024 -0.00228 -0.00813 0.00469 0.00000
|
|
74 5PX 0.00028 -0.00818 -0.00937 0.00799 0.00000
|
|
75 5PY -0.00016 0.00472 0.00799 -0.00014 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
77 6PX 0.00072 0.00274 0.00709 0.00417 0.00000
|
|
78 6PY -0.00041 -0.00158 0.00417 0.01190 0.00000
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.02551
|
|
80 7PX 0.00078 0.01470 0.03586 -0.01127 0.00000
|
|
81 7PY -0.00045 -0.00849 -0.01127 0.02285 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
83 8D 0 0.00016 -0.00088 -0.00116 0.00067 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00329
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
86 8D+2 -0.00017 0.00058 0.00010 -0.00238 0.00000
|
|
87 8D-2 0.00030 -0.00101 -0.00249 0.00010 0.00000
|
|
88 9D 0 0.00048 0.00036 0.00061 -0.00035 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00313
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
91 9D+2 0.00001 -0.00201 -0.00285 -0.00205 0.00000
|
|
92 9D-2 -0.00001 0.00348 0.00125 -0.00285 0.00000
|
|
93 4 H 1S 0.00024 0.09234 -0.14626 -0.08444 0.00000
|
|
94 2S 0.00077 0.07299 -0.17388 -0.10039 0.00000
|
|
95 3S -0.00297 -0.03179 0.08886 0.05130 0.00000
|
|
96 4S -0.00024 -0.00228 0.00813 0.00469 0.00000
|
|
97 5PX -0.00028 0.00818 -0.00937 -0.00799 0.00000
|
|
98 5PY -0.00016 0.00472 -0.00799 -0.00014 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
100 6PX -0.00072 -0.00274 0.00709 -0.00417 0.00000
|
|
101 6PY -0.00041 -0.00158 -0.00417 0.01190 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.02551
|
|
103 7PX -0.00078 -0.01470 0.03586 0.01127 0.00000
|
|
104 7PY -0.00045 -0.00849 0.01127 0.02285 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
106 8D 0 0.00016 -0.00088 0.00116 0.00067 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00329
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
109 8D+2 -0.00017 0.00058 -0.00010 -0.00238 0.00000
|
|
110 8D-2 -0.00030 0.00101 -0.00249 -0.00010 0.00000
|
|
111 9D 0 0.00048 0.00036 -0.00061 -0.00035 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00313
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
114 9D+2 0.00001 -0.00201 0.00285 -0.00205 0.00000
|
|
115 9D-2 0.00001 -0.00348 0.00125 0.00285 0.00000
|
|
6 7 8 9 10
|
|
(A1')--V (E')--V (E')--V (A2")--V (E')--V
|
|
Eigenvalues -- 0.03062 0.04807 0.04807 0.09400 0.13086
|
|
1 1 C 1S -0.02497 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.07480 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00307 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.15219 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.84912 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.02509 0.00000 0.00000 0.04207
|
|
7 6PY 0.00000 0.00000 -0.02509 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.07880 0.00000
|
|
9 7PX 0.00000 -0.15393 0.00000 0.00000 -0.03605
|
|
10 7PY 0.00000 0.00000 -0.15393 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.04114 0.00000
|
|
12 8PX 0.00000 -1.49010 0.00000 0.00000 -3.41943
|
|
13 8PY 0.00000 0.00000 -1.49010 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.32994 0.00000
|
|
15 9PX 0.00000 -2.09911 0.00000 0.00000 -4.79738
|
|
16 9PY 0.00000 0.00000 -2.09911 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 1.47862 0.00000
|
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18 10D 0 0.00006 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00461 0.00000 0.00000
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22 10D-2 0.00000 0.00461 0.00000 0.00000 -0.00680
|
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23 11D 0 -0.13240 0.00000 0.00000 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.04929 0.00000 0.00000
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27 11D-2 0.00000 0.04929 0.00000 0.00000 0.14630
|
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28 12D 0 -0.20865 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00813 0.00000 0.00000 1.45510
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00641 0.00000
|
|
34 13F+1 0.00000 0.00214 0.00000 0.00000 -0.00075
|
|
35 13F-1 0.00000 0.00000 0.00214 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 -0.00778 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.03451 0.00000
|
|
41 14F+1 0.00000 0.02819 0.00000 0.00000 0.06883
|
|
42 14F-1 0.00000 0.00000 0.02819 0.00000 0.00000
|
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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 -0.08884 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00395 0.00000 -0.01457 0.00000 0.00000
|
|
48 2S -0.28111 0.00000 0.17809 0.00000 0.00000
|
|
49 3S -1.42480 0.00000 2.21494 0.00000 0.00000
|
|
50 4S -1.11158 0.00000 5.65893 0.00000 0.00000
|
|
51 5PX 0.00000 -0.00301 0.00000 0.00000 -0.00583
|
|
52 5PY -0.00267 0.00000 0.00250 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
54 6PX 0.00000 0.02438 0.00000 0.00000 0.01553
|
|
55 6PY 0.09227 0.00000 -0.07979 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 -0.00391 0.00000
|
|
57 7PX 0.00000 0.31751 0.00000 0.00000 -0.34182
|
|
58 7PY 0.33248 0.00000 -0.68786 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.41223 0.00000
|
|
60 8D 0 0.00126 0.00000 -0.00239 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
63 8D+2 0.00328 0.00000 -0.00329 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00064 0.00000 0.00000 0.00230
|
|
65 9D 0 -0.00101 0.00000 -0.01725 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.04369 0.00000
|
|
68 9D+2 0.00947 0.00000 -0.01924 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.03702 0.00000 0.00000 -0.03199
|
|
70 3 H 1S 0.00395 -0.01262 0.00728 0.00000 0.01989
|
|
71 2S -0.28111 0.15423 -0.08904 0.00000 0.42917
|
|
72 3S -1.42480 1.91819 -1.10747 0.00000 5.88980
|
|
73 4S -1.11158 4.90077 -2.82946 0.00000 5.71341
|
|
74 5PX -0.00231 0.00112 -0.00238 0.00000 -0.00312
|
|
75 5PY 0.00134 -0.00238 -0.00163 0.00000 -0.00156
|
|
76 5PZ 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
77 6PX 0.07991 -0.05375 0.04510 0.00000 -0.08853
|
|
78 6PY -0.04613 0.04510 -0.00167 0.00000 0.06008
|
|
79 6PZ 0.00000 0.00000 0.00000 -0.00391 0.00000
|
|
80 7PX 0.28794 -0.43651 0.43534 0.00000 -0.75365
|
|
81 7PY -0.16624 0.43534 0.06617 0.00000 0.23777
|
|
82 7PZ 0.00000 0.00000 0.00000 -0.41223 0.00000
|
|
83 8D 0 0.00126 -0.00207 0.00120 0.00000 -0.00643
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.00057 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
86 8D+2 -0.00164 0.00170 -0.00035 0.00000 0.00279
|
|
87 8D-2 0.00284 -0.00231 0.00170 0.00000 -0.00254
|
|
88 9D 0 -0.00101 -0.01494 0.00862 0.00000 0.05918
|
|
89 9D+1 0.00000 0.00000 0.00000 0.03784 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 -0.02184 0.00000
|
|
91 9D+2 -0.00474 -0.00770 -0.03257 0.00000 -0.03198
|
|
92 9D-2 0.00820 -0.02368 -0.00770 0.00000 0.02340
|
|
93 4 H 1S 0.00395 0.01262 0.00728 0.00000 -0.01989
|
|
94 2S -0.28111 -0.15423 -0.08904 0.00000 -0.42917
|
|
95 3S -1.42480 -1.91819 -1.10747 0.00000 -5.88980
|
|
96 4S -1.11158 -4.90077 -2.82946 0.00000 -5.71341
|
|
97 5PX 0.00231 0.00112 0.00238 0.00000 -0.00312
|
|
98 5PY 0.00134 0.00238 -0.00163 0.00000 0.00156
|
|
99 5PZ 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
100 6PX -0.07991 -0.05375 -0.04510 0.00000 -0.08853
|
|
101 6PY -0.04613 -0.04510 -0.00167 0.00000 -0.06008
|
|
102 6PZ 0.00000 0.00000 0.00000 -0.00391 0.00000
|
|
103 7PX -0.28794 -0.43651 -0.43534 0.00000 -0.75365
|
|
104 7PY -0.16624 -0.43534 0.06617 0.00000 -0.23777
|
|
105 7PZ 0.00000 0.00000 0.00000 -0.41223 0.00000
|
|
106 8D 0 0.00126 0.00207 0.00120 0.00000 0.00643
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
109 8D+2 -0.00164 -0.00170 -0.00035 0.00000 -0.00279
|
|
110 8D-2 -0.00284 -0.00231 -0.00170 0.00000 -0.00254
|
|
111 9D 0 -0.00101 0.01494 0.00862 0.00000 -0.05918
|
|
112 9D+1 0.00000 0.00000 0.00000 -0.03784 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 -0.02184 0.00000
|
|
114 9D+2 -0.00474 0.00770 -0.03257 0.00000 0.03198
|
|
115 9D-2 -0.00820 -0.02368 0.00770 0.00000 0.02340
|
|
11 12 13 14 15
|
|
(E')--V (A1')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 0.13086 0.14141 0.21920 0.21920 0.23385
|
|
1 1 C 1S 0.00000 0.05802 0.00000 0.00000 0.03403
|
|
2 2S 0.00000 -0.15084 0.00000 0.00000 -0.10588
|
|
3 3S 0.00000 -0.09995 0.00000 0.00000 -0.09458
|
|
4 4S 0.00000 8.64439 0.00000 0.00000 6.98722
|
|
5 5S 0.00000 9.27478 0.00000 0.00000 -1.71712
|
|
6 6PX 0.00000 0.00000 -0.10472 0.00000 0.00000
|
|
7 6PY 0.04207 0.00000 0.00000 0.10472 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.29862 0.00000 0.00000
|
|
10 7PY -0.03605 0.00000 0.00000 -0.29862 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.15372 0.00000 0.00000
|
|
13 8PY -3.41943 0.00000 0.00000 -3.15372 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.60297 0.00000 0.00000
|
|
16 9PY -4.79738 0.00000 0.00000 -1.60297 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00013 0.00000 0.00000 -0.00900
|
|
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 -0.00680 0.00000 0.00000 0.02484 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.02484 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.37495 0.00000 0.00000 -0.38418
|
|
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 0.14630 0.00000 0.00000 0.06414 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.06414 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.62006 0.00000 0.00000 -0.38196
|
|
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 1.45510 0.00000 0.00000 -1.80904 0.00000
|
|
32 12D-2 0.00000 0.00000 1.80904 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00987 0.00000 0.00000
|
|
35 13F-1 -0.00075 0.00000 0.00000 0.00987 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 -0.02112 0.00000 0.00000 -0.01290
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.05203 0.00000 0.00000
|
|
42 14F-1 0.06883 0.00000 0.00000 0.05203 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 -0.25076 0.00000 0.00000 -0.42017
|
|
47 2 H 1S 0.02297 0.00228 0.00000 -0.02968 0.05009
|
|
48 2S 0.49557 -0.80747 0.00000 0.36440 -0.97793
|
|
49 3S 6.80096 -4.16313 0.00000 3.12243 -0.86073
|
|
50 4S 6.59728 -1.49016 0.00000 3.17437 0.12910
|
|
51 5PX 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
52 5PY -0.00222 0.00291 0.00000 -0.00672 0.01424
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 -0.11340 0.00000 0.00000
|
|
55 6PY -0.12322 0.29400 0.00000 -0.26295 0.16435
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -2.21359 0.00000 0.00000
|
|
58 7PY -0.89093 1.03500 0.00000 -2.77244 1.10230
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.00742 0.00497 0.00000 -0.00364 -0.00310
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00415 0.01153 0.00000 -0.01199 0.00262
|
|
64 8D-2 0.00000 0.00000 0.00235 0.00000 0.00000
|
|
65 9D 0 0.06834 -0.00290 0.00000 -0.15531 -0.04150
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.04186 0.02548 0.00000 -0.12631 0.08427
|
|
69 9D-2 0.00000 0.00000 0.14793 0.00000 0.00000
|
|
70 3 H 1S -0.01148 0.00228 0.02570 0.01484 0.05009
|
|
71 2S -0.24778 -0.80747 -0.31558 -0.18220 -0.97793
|
|
72 3S -3.40048 -4.16313 -2.70410 -1.56122 -0.86073
|
|
73 4S -3.29864 -1.49016 -2.74908 -1.58718 0.12910
|
|
74 5PX -0.00156 0.00252 0.00528 0.00250 0.01233
|
|
75 5PY -0.00493 -0.00146 -0.00250 -0.00238 -0.00712
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.06008 0.25461 0.16886 0.16297 0.14233
|
|
78 6PY -0.01916 -0.14700 -0.16297 0.01931 -0.08217
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.23777 0.89634 1.52593 2.15902 0.95462
|
|
81 7PY -0.47910 -0.51750 -2.15902 0.96709 -0.55115
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00371 0.00497 0.00315 0.00182 -0.00310
|
|
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 0.00069 -0.00576 -0.00418 -0.00476 -0.00131
|
|
87 8D-2 0.00279 0.00998 0.00958 0.00418 0.00227
|
|
88 9D 0 -0.03417 -0.00290 0.13451 0.07766 -0.04150
|
|
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 -0.01353 -0.01274 0.00936 -0.14253 -0.04214
|
|
92 9D-2 -0.03198 0.02207 0.13172 -0.00936 0.07298
|
|
93 4 H 1S -0.01148 0.00228 -0.02570 0.01484 0.05009
|
|
94 2S -0.24778 -0.80747 0.31558 -0.18220 -0.97793
|
|
95 3S -3.40048 -4.16313 2.70410 -1.56122 -0.86073
|
|
96 4S -3.29864 -1.49016 2.74908 -1.58718 0.12910
|
|
97 5PX 0.00156 -0.00252 0.00528 -0.00250 -0.01233
|
|
98 5PY -0.00493 -0.00146 0.00250 -0.00238 -0.00712
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.06008 -0.25461 0.16886 -0.16297 -0.14233
|
|
101 6PY -0.01916 -0.14700 0.16297 0.01931 -0.08217
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.23777 -0.89634 1.52593 -2.15902 -0.95462
|
|
104 7PY -0.47910 -0.51750 2.15902 0.96709 -0.55115
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00371 0.00497 -0.00315 0.00182 -0.00310
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00069 -0.00576 0.00418 -0.00476 -0.00131
|
|
110 8D-2 -0.00279 -0.00998 0.00958 -0.00418 -0.00227
|
|
111 9D 0 -0.03417 -0.00290 -0.13451 0.07766 -0.04150
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 -0.01353 -0.01274 -0.00936 -0.14253 -0.04214
|
|
115 9D-2 0.03198 -0.02207 0.13172 0.00936 -0.07298
|
|
16 17 18 19 20
|
|
(E")--V (E")--V (A2")--V (E')--V (E')--V
|
|
Eigenvalues -- 0.26825 0.26825 0.32968 0.33644 0.33644
|
|
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 0.00000 0.00000 0.00000 0.00000 0.07225
|
|
7 6PY 0.00000 0.00000 0.00000 0.07225 0.00000
|
|
8 6PZ 0.00000 0.00000 0.10038 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.24120
|
|
10 7PY 0.00000 0.00000 0.00000 -0.24120 0.00000
|
|
11 7PZ 0.00000 0.00000 0.40489 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.63553
|
|
13 8PY 0.00000 0.00000 0.00000 4.63553 0.00000
|
|
14 8PZ 0.00000 0.00000 4.36959 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 4.19753
|
|
16 9PY 0.00000 0.00000 0.00000 4.19753 0.00000
|
|
17 9PZ 0.00000 0.00000 1.31134 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.03646 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.03646 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00579 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00579
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.31948 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.31948 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.20526 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.20526
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.54107 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.54107 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.67784 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.67784
|
|
33 13F 0 0.00000 0.00000 0.01521 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.02100
|
|
35 13F-1 0.00000 0.00000 0.00000 0.02100 0.00000
|
|
36 13F+2 0.00000 -0.00266 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.00266 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 -0.22205 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.15938
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.15938 0.00000
|
|
43 14F+2 0.00000 0.16953 0.00000 0.00000 0.00000
|
|
44 14F-2 0.16953 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 0.00000 0.00000 0.04168 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.07288 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -3.21068 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -4.00638 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00868
|
|
52 5PY 0.00000 0.00000 0.00000 -0.00278 0.00000
|
|
53 5PZ 0.00000 0.00623 0.00966 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.19951
|
|
55 6PY 0.00000 0.00000 0.00000 -0.24186 0.00000
|
|
56 6PZ 0.00000 0.19533 -0.16416 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -2.19827
|
|
58 7PY 0.00000 0.00000 0.00000 -1.55862 0.00000
|
|
59 7PZ 0.00000 2.04082 -2.22595 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00524 0.00000
|
|
61 8D+1 0.00112 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.00455 -0.00733 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 -0.01053 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00712
|
|
65 9D 0 0.00000 0.00000 0.00000 -0.20361 0.00000
|
|
66 9D+1 -0.03707 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.30705 0.27516 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 -0.30476 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.30519
|
|
70 3 H 1S 0.00000 0.00000 0.00000 -0.02084 0.03610
|
|
71 2S 0.00000 0.00000 0.00000 0.03644 -0.06311
|
|
72 3S 0.00000 0.00000 0.00000 1.60534 -2.78053
|
|
73 4S 0.00000 0.00000 0.00000 2.00319 -3.46962
|
|
74 5PX 0.00000 0.00000 0.00000 0.00496 0.00008
|
|
75 5PY 0.00000 0.00000 0.00000 0.00581 0.00496
|
|
76 5PZ 0.00540 -0.00312 0.00966 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.01834 -0.23127
|
|
78 6PY 0.00000 0.00000 0.00000 -0.21010 0.01834
|
|
79 6PZ 0.16916 -0.09766 -0.16416 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 -0.27698 -1.71853
|
|
81 7PY 0.00000 0.00000 0.00000 -2.03835 -0.27698
|
|
82 7PZ 1.76740 -1.02041 -2.22595 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 -0.00262 0.00454
|
|
84 8D+1 -0.00313 0.00246 -0.00634 0.00000 0.00000
|
|
85 8D-1 0.00246 -0.00030 0.00366 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 -0.00798 0.00148
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00148 -0.00968
|
|
88 9D 0 0.00000 0.00000 0.00000 0.10180 -0.17633
|
|
89 9D+1 -0.23956 0.11690 0.23829 0.00000 0.00000
|
|
90 9D-1 0.11690 -0.10457 -0.13758 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.15270 0.26412
|
|
92 9D-2 0.00000 0.00000 0.00000 0.26412 -0.15227
|
|
93 4 H 1S 0.00000 0.00000 0.00000 -0.02084 -0.03610
|
|
94 2S 0.00000 0.00000 0.00000 0.03644 0.06311
|
|
95 3S 0.00000 0.00000 0.00000 1.60534 2.78053
|
|
96 4S 0.00000 0.00000 0.00000 2.00319 3.46962
|
|
97 5PX 0.00000 0.00000 0.00000 -0.00496 0.00008
|
|
98 5PY 0.00000 0.00000 0.00000 0.00581 -0.00496
|
|
99 5PZ -0.00540 -0.00312 0.00966 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 -0.01834 -0.23127
|
|
101 6PY 0.00000 0.00000 0.00000 -0.21010 -0.01834
|
|
102 6PZ -0.16916 -0.09766 -0.16416 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.27698 -1.71853
|
|
104 7PY 0.00000 0.00000 0.00000 -2.03835 0.27698
|
|
105 7PZ -1.76740 -1.02041 -2.22595 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 -0.00262 -0.00454
|
|
107 8D+1 -0.00313 -0.00246 0.00634 0.00000 0.00000
|
|
108 8D-1 -0.00246 -0.00030 0.00366 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 -0.00798 -0.00148
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.00148 -0.00968
|
|
111 9D 0 0.00000 0.00000 0.00000 0.10180 0.17633
|
|
112 9D+1 -0.23956 -0.11690 -0.23829 0.00000 0.00000
|
|
113 9D-1 -0.11690 -0.10457 -0.13758 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.15270 -0.26412
|
|
115 9D-2 0.00000 0.00000 0.00000 -0.26412 -0.15227
|
|
21 22 23 24 25
|
|
(A2')--V (A1')--V (A1')--V (E")--V (E")--V
|
|
Eigenvalues -- 0.34217 0.36958 0.39639 0.39992 0.39992
|
|
1 1 C 1S 0.00000 -0.04575 -0.08478 0.00000 0.00000
|
|
2 2S 0.00000 -0.01333 0.32459 0.00000 0.00000
|
|
3 3S 0.00000 -0.18418 -0.02985 0.00000 0.00000
|
|
4 4S 0.00000 8.26316 23.84294 0.00000 0.00000
|
|
5 5S 0.00000 7.99089 8.22047 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 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 -0.01664 0.01551 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00801 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00801
|
|
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 -0.71510 -0.78708 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.27492 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.27492
|
|
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 -2.46171 -0.31340 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 3.74802 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -3.74802
|
|
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 -0.00621
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00621 0.00000
|
|
38 13F+3 0.02019 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.04212 -0.03984 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 0.13070
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.13070 0.00000
|
|
45 14F+3 0.79964 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.57502 -0.60598 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.01010 -0.01080 0.00000 0.00000
|
|
48 2S 0.00000 -1.71173 -1.87944 0.00000 0.00000
|
|
49 3S 0.00000 -4.72354 -8.54874 0.00000 0.00000
|
|
50 4S 0.00000 -0.72657 -1.01169 0.00000 0.00000
|
|
51 5PX -0.01835 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00688 -0.01092 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02028
|
|
54 6PX 0.56291 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.42326 0.56841 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.23161
|
|
57 7PX 2.38443 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.53618 3.05031 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 4.21669
|
|
60 8D 0 0.00000 0.00374 0.00824 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.01508 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00764
|
|
63 8D+2 0.00000 0.03064 0.01083 0.00000 0.00000
|
|
64 8D-2 -0.01128 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.04903 -0.02545 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.14684 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.38355
|
|
68 9D+2 0.00000 -0.14933 0.19193 0.00000 0.00000
|
|
69 9D-2 -0.44838 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.01010 -0.01080 0.00000 0.00000
|
|
71 2S 0.00000 -1.71173 -1.87944 0.00000 0.00000
|
|
72 3S 0.00000 -4.72354 -8.54874 0.00000 0.00000
|
|
73 4S 0.00000 -0.72657 -1.01169 0.00000 0.00000
|
|
74 5PX 0.00917 0.00596 -0.00946 0.00000 0.00000
|
|
75 5PY 0.01589 -0.00344 0.00546 0.00000 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.01756 0.01014
|
|
77 6PX -0.28146 0.36656 0.49225 0.00000 0.00000
|
|
78 6PY -0.48750 -0.21163 -0.28420 0.00000 0.00000
|
|
79 6PZ 0.00000 0.00000 0.00000 -0.20058 -0.11580
|
|
80 7PX -1.19222 -0.46435 2.64164 0.00000 0.00000
|
|
81 7PY -2.06498 0.26809 -1.52515 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 -3.65176 -2.10835
|
|
83 8D 0 0.00000 0.00374 0.00824 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.00196 -0.00984
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00984 -0.00940
|
|
86 8D+2 0.00977 -0.01532 -0.00541 0.00000 0.00000
|
|
87 8D-2 0.00564 0.02653 0.00938 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.04903 -0.02545 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.25095 0.22967
|
|
90 9D-1 0.00000 0.00000 0.00000 -0.22967 0.01425
|
|
91 9D+2 0.38830 0.07467 -0.09597 0.00000 0.00000
|
|
92 9D-2 0.22419 -0.12933 0.16622 0.00000 0.00000
|
|
93 4 H 1S 0.00000 0.01010 -0.01080 0.00000 0.00000
|
|
94 2S 0.00000 -1.71173 -1.87944 0.00000 0.00000
|
|
95 3S 0.00000 -4.72354 -8.54874 0.00000 0.00000
|
|
96 4S 0.00000 -0.72657 -1.01169 0.00000 0.00000
|
|
97 5PX 0.00917 -0.00596 0.00946 0.00000 0.00000
|
|
98 5PY -0.01589 -0.00344 0.00546 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 -0.01756 0.01014
|
|
100 6PX -0.28146 -0.36656 -0.49225 0.00000 0.00000
|
|
101 6PY 0.48750 -0.21163 -0.28420 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.20058 -0.11580
|
|
103 7PX -1.19222 0.46435 -2.64164 0.00000 0.00000
|
|
104 7PY 2.06498 0.26809 -1.52515 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 3.65176 -2.10835
|
|
106 8D 0 0.00000 0.00374 0.00824 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.00196 0.00984
|
|
108 8D-1 0.00000 0.00000 0.00000 -0.00984 -0.00940
|
|
109 8D+2 -0.00977 -0.01532 -0.00541 0.00000 0.00000
|
|
110 8D-2 0.00564 -0.02653 -0.00938 0.00000 0.00000
|
|
111 9D 0 0.00000 -0.04903 -0.02545 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.25095 -0.22967
|
|
113 9D-1 0.00000 0.00000 0.00000 0.22967 0.01425
|
|
114 9D+2 -0.38830 0.07467 -0.09597 0.00000 0.00000
|
|
115 9D-2 0.22419 0.12933 -0.16622 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(E')--V (E')--V (E')--V (E')--V (A2")--V
|
|
Eigenvalues -- 0.41574 0.41574 0.46005 0.46005 0.61801
|
|
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 -0.06110 0.00000 0.00000 0.13608 0.00000
|
|
7 6PY 0.00000 -0.06110 0.13608 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.24398
|
|
9 7PX -1.18305 0.00000 0.00000 0.75287 0.00000
|
|
10 7PY 0.00000 -1.18305 0.75287 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.30727
|
|
12 8PX -13.48965 0.00000 0.00000 4.36460 0.00000
|
|
13 8PY 0.00000 -13.48965 4.36460 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 5.68761
|
|
15 9PX -1.43603 0.00000 0.00000 2.01586 0.00000
|
|
16 9PY 0.00000 -1.43603 2.01586 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.18548
|
|
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 0.01379 0.00177 0.00000 0.00000
|
|
22 10D-2 0.01379 0.00000 0.00000 0.00177 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 1.33215 0.27883 0.00000 0.00000
|
|
27 11D-2 1.33215 0.00000 0.00000 0.27883 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 8.12587 6.88407 0.00000 0.00000
|
|
32 12D-2 8.12587 0.00000 0.00000 6.88407 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.01240
|
|
34 13F+1 0.04344 0.00000 0.00000 -0.00467 0.00000
|
|
35 13F-1 0.00000 0.04344 -0.00467 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 -0.28467
|
|
41 14F+1 0.14290 0.00000 0.00000 -0.04298 0.00000
|
|
42 14F-1 0.00000 0.14290 -0.04298 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 -0.05841 -0.05985 0.00000 0.00000
|
|
48 2S 0.00000 2.46722 -0.10043 0.00000 0.00000
|
|
49 3S 0.00000 33.78946 0.49095 0.00000 0.00000
|
|
50 4S 0.00000 2.08723 -2.82385 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.02824 0.00000
|
|
52 5PY 0.00000 0.00365 -0.02216 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.03877
|
|
54 6PX -0.20273 0.00000 0.00000 -0.22317 0.00000
|
|
55 6PY 0.00000 -1.02581 0.24439 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.43996
|
|
57 7PX -6.02448 0.00000 0.00000 -6.25595 0.00000
|
|
58 7PY 0.00000 -8.65962 2.69898 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -1.70053
|
|
60 8D 0 0.00000 -0.02392 0.00171 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
63 8D+2 0.00000 -0.03601 0.01327 0.00000 0.00000
|
|
64 8D-2 0.00431 0.00000 0.00000 -0.00032 0.00000
|
|
65 9D 0 0.00000 -0.02925 0.25781 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.41194
|
|
68 9D+2 0.00000 -0.27064 0.17955 0.00000 0.00000
|
|
69 9D-2 0.35680 0.00000 0.00000 0.36413 0.00000
|
|
70 3 H 1S -0.05059 0.02921 0.02993 -0.05184 0.00000
|
|
71 2S 2.13668 -1.23361 0.05022 -0.08698 0.00000
|
|
72 3S 29.26253 -16.89473 -0.24548 0.42518 0.00000
|
|
73 4S 1.80760 -1.04362 1.41192 -2.44552 0.00000
|
|
74 5PX 0.00274 -0.00158 0.02182 -0.00956 0.00000
|
|
75 5PY -0.00158 0.00092 0.01564 0.02182 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.03877
|
|
77 6PX -0.82004 0.35641 -0.20246 0.12750 0.00000
|
|
78 6PY 0.35641 -0.40850 -0.10628 -0.20246 0.00000
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 -0.43996
|
|
80 7PX -8.00083 1.14105 -3.87760 0.46025 0.00000
|
|
81 7PY 1.14105 -6.68326 -4.01722 -3.87760 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 -1.70053
|
|
83 8D 0 -0.02071 0.01196 -0.00085 0.00148 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00037
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
86 8D+2 0.01746 -0.00577 0.00308 -0.00588 0.00000
|
|
87 8D-2 -0.02593 0.01746 -0.00588 0.00987 0.00000
|
|
88 9D 0 -0.02533 0.01462 -0.12890 0.22327 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.35675
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.20597
|
|
91 9D+2 0.27169 0.19994 0.31798 0.07993 0.00000
|
|
92 9D-2 -0.11378 0.27169 0.07993 0.22569 0.00000
|
|
93 4 H 1S 0.05059 0.02921 0.02993 0.05184 0.00000
|
|
94 2S -2.13668 -1.23361 0.05022 0.08698 0.00000
|
|
95 3S -29.26253 -16.89473 -0.24548 -0.42518 0.00000
|
|
96 4S -1.80760 -1.04362 1.41192 2.44552 0.00000
|
|
97 5PX 0.00274 0.00158 -0.02182 -0.00956 0.00000
|
|
98 5PY 0.00158 0.00092 0.01564 -0.02182 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.03877
|
|
100 6PX -0.82004 -0.35641 0.20246 0.12750 0.00000
|
|
101 6PY -0.35641 -0.40850 -0.10628 0.20246 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 -0.43996
|
|
103 7PX -8.00083 -1.14105 3.87760 0.46025 0.00000
|
|
104 7PY -1.14105 -6.68326 -4.01722 3.87760 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 -1.70053
|
|
106 8D 0 0.02071 0.01196 -0.00085 -0.00148 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
109 8D+2 -0.01746 -0.00577 0.00308 0.00588 0.00000
|
|
110 8D-2 -0.02593 -0.01746 0.00588 0.00987 0.00000
|
|
111 9D 0 0.02533 0.01462 -0.12890 -0.22327 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 -0.35675
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 -0.20597
|
|
114 9D+2 -0.27169 0.19994 0.31798 -0.07993 0.00000
|
|
115 9D-2 -0.11378 -0.27169 -0.07993 0.22569 0.00000
|
|
31 32 33 34 35
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.63526 0.72902 0.72902 0.83744 0.83744
|
|
1 1 C 1S -0.05042 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02371 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.18299 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 9.35094 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.95581 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.03566 0.00000 -0.27915 0.00000
|
|
7 6PY 0.00000 0.00000 0.03566 0.00000 0.27915
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.14745 0.00000 -0.13427 0.00000
|
|
10 7PY 0.00000 0.00000 0.14745 0.00000 0.13427
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -15.04248 0.00000 13.31085 0.00000
|
|
13 8PY 0.00000 0.00000 -15.04248 0.00000 -13.31085
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -1.69363 0.00000 2.75767 0.00000
|
|
16 9PY 0.00000 0.00000 -1.69363 0.00000 -2.75767
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.04812 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 -0.03440 0.00000 0.00554
|
|
22 10D-2 0.00000 -0.03440 0.00000 -0.00554 0.00000
|
|
23 11D 0 -0.54777 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 0.06885 0.00000 0.37406
|
|
27 11D-2 0.00000 0.06885 0.00000 -0.37406 0.00000
|
|
28 12D 0 -0.57232 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 7.78543 0.00000 -1.23639
|
|
32 12D-2 0.00000 7.78543 0.00000 1.23639 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00382 0.00000 -0.00780 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00382 0.00000 0.00780
|
|
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 -0.00560 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 0.42291 0.00000 -0.29064 0.00000
|
|
42 14F-1 0.00000 0.00000 0.42291 0.00000 0.29064
|
|
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 -1.04103 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.09067 0.00000 0.03045 0.00000 -0.07406
|
|
48 2S -2.89791 0.00000 2.76427 0.00000 0.77251
|
|
49 3S -0.66457 0.00000 23.46695 0.00000 14.60704
|
|
50 4S 0.20382 0.00000 1.54356 0.00000 2.74503
|
|
51 5PX 0.00000 -0.02941 0.00000 0.04254 0.00000
|
|
52 5PY 0.03043 0.00000 -0.04593 0.00000 -0.00003
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.15759 0.00000 -0.39924 0.00000
|
|
55 6PY 0.15135 0.00000 0.12078 0.00000 -0.59022
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 -3.20032 0.00000 -3.17769 0.00000
|
|
58 7PY 0.56519 0.00000 -3.20078 0.00000 -3.44516
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.00786 0.00000 -0.00418 0.00000 -0.02725
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00575 0.00000 -0.00645 0.00000 -0.02152
|
|
64 8D-2 0.00000 0.01320 0.00000 -0.00657 0.00000
|
|
65 9D 0 -0.13460 0.00000 0.13208 0.00000 0.32236
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.13915 0.00000 0.53805 0.00000 0.34944
|
|
69 9D-2 0.00000 -0.42073 0.00000 0.50324 0.00000
|
|
70 3 H 1S -0.09067 0.02637 -0.01522 0.06414 0.03703
|
|
71 2S -2.89791 2.39393 -1.38214 -0.66902 -0.38626
|
|
72 3S -0.66457 20.32298 -11.73348 -12.65007 -7.30352
|
|
73 4S 0.20382 1.33676 -0.77178 -2.37727 -1.37251
|
|
74 5PX 0.02635 -0.04180 0.00715 0.01066 -0.01841
|
|
75 5PY -0.01521 0.00715 -0.03354 0.01841 -0.03192
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.13107 0.12998 0.01594 0.34285 0.42845
|
|
78 6PY -0.07567 0.01594 0.14839 -0.42845 0.15188
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.48947 -3.20067 0.00020 1.78944 2.86778
|
|
81 7PY -0.28259 0.00020 -3.20044 -2.86778 1.52198
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 -0.00786 -0.00362 0.00209 0.02360 0.01363
|
|
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 -0.00288 0.00851 0.00828 -0.01216 -0.00045
|
|
87 8D-2 0.00498 -0.00154 0.00851 0.01450 0.01216
|
|
88 9D 0 -0.13460 0.11438 -0.06604 -0.27917 -0.16118
|
|
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 -0.06958 -0.41516 -0.18103 0.36922 -0.29007
|
|
92 9D-2 0.12051 0.29836 -0.41516 -0.13627 -0.36922
|
|
93 4 H 1S -0.09067 -0.02637 -0.01522 -0.06414 0.03703
|
|
94 2S -2.89791 -2.39393 -1.38214 0.66902 -0.38626
|
|
95 3S -0.66457 -20.32298 -11.73348 12.65007 -7.30352
|
|
96 4S 0.20382 -1.33676 -0.77178 2.37727 -1.37251
|
|
97 5PX -0.02635 -0.04180 -0.00715 0.01066 0.01841
|
|
98 5PY -0.01521 -0.00715 -0.03354 -0.01841 -0.03192
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.13107 0.12998 -0.01594 0.34285 -0.42845
|
|
101 6PY -0.07567 -0.01594 0.14839 0.42845 0.15188
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.48947 -3.20067 -0.00020 1.78944 -2.86778
|
|
104 7PY -0.28259 -0.00020 -3.20044 2.86778 1.52198
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 -0.00786 0.00362 0.00209 -0.02360 0.01363
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 -0.00288 -0.00851 0.00828 0.01216 -0.00045
|
|
110 8D-2 -0.00498 -0.00154 -0.00851 0.01450 -0.01216
|
|
111 9D 0 -0.13460 -0.11438 -0.06604 0.27917 -0.16118
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 -0.06958 0.41516 -0.18103 -0.36922 -0.29007
|
|
115 9D-2 -0.12051 0.29836 0.41516 -0.13627 0.36922
|
|
36 37 38 39 40
|
|
(E")--V (E")--V (A2')--V (A1')--V (A1')--V
|
|
Eigenvalues -- 0.84023 0.84023 0.85407 0.89345 0.95361
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.12341 -0.00602
|
|
2 2S 0.00000 0.00000 0.00000 -0.53673 -0.09794
|
|
3 3S 0.00000 0.00000 0.00000 -0.70149 -0.16597
|
|
4 4S 0.00000 0.00000 0.00000 46.50854 -0.50378
|
|
5 5S 0.00000 0.00000 0.00000 9.03180 3.08775
|
|
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 0.00514 0.00505
|
|
19 10D+1 -0.04032 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.04032 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 -2.82664 -0.35282
|
|
24 11D+1 1.44852 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.44852 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 -1.59530 -1.90644
|
|
29 12D+1 -0.20923 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.20923 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 -0.00104 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.06504 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.14571 -0.08641
|
|
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 -0.74014 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.74014 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 1.90853 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -2.56991 0.30804
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.07455 0.01983
|
|
48 2S 0.00000 0.00000 0.00000 -6.83974 -0.43080
|
|
49 3S 0.00000 0.00000 0.00000 -13.57519 -1.00964
|
|
50 4S 0.00000 0.00000 0.00000 -0.85059 -0.22412
|
|
51 5PX 0.00000 0.00000 -0.05891 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.02463 0.01791
|
|
53 5PZ 0.00000 0.02237 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 1.23700 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 1.97717 0.34345
|
|
56 6PZ 0.00000 -0.52218 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 2.06014 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 3.34122 -1.07758
|
|
59 7PZ 0.00000 -1.24974 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.03656 -0.00778
|
|
61 8D+1 -0.01693 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.01636 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.06932 0.04937
|
|
64 8D-2 0.00000 0.00000 -0.02640 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 -0.38567 0.56234
|
|
66 9D+1 0.51347 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 1.23249 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.31100 -0.70786
|
|
69 9D-2 0.00000 0.00000 -1.21913 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.07455 0.01983
|
|
71 2S 0.00000 0.00000 0.00000 -6.83974 -0.43080
|
|
72 3S 0.00000 0.00000 0.00000 -13.57519 -1.00964
|
|
73 4S 0.00000 0.00000 0.00000 -0.85059 -0.22412
|
|
74 5PX 0.00000 0.00000 0.02945 0.02133 0.01551
|
|
75 5PY 0.00000 0.00000 0.05102 -0.01231 -0.00895
|
|
76 5PZ 0.01937 -0.01118 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 -0.61850 1.71228 0.29744
|
|
78 6PY 0.00000 0.00000 -1.07127 -0.98859 -0.17173
|
|
79 6PZ -0.45222 0.26109 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 -1.03007 2.89358 -0.93321
|
|
81 7PY 0.00000 0.00000 -1.78413 -1.67061 0.53879
|
|
82 7PZ -1.08230 0.62487 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.03656 -0.00778
|
|
84 8D+1 0.00804 -0.01442 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.01442 -0.00861 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.02287 -0.03466 -0.02468
|
|
87 8D-2 0.00000 0.00000 0.01320 0.06003 0.04275
|
|
88 9D 0 0.00000 0.00000 0.00000 -0.38567 0.56234
|
|
89 9D+1 1.05273 -0.31135 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.31135 0.69322 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 1.05580 -0.15550 0.35393
|
|
92 9D-2 0.00000 0.00000 0.60957 0.26934 -0.61302
|
|
93 4 H 1S 0.00000 0.00000 0.00000 0.07455 0.01983
|
|
94 2S 0.00000 0.00000 0.00000 -6.83974 -0.43080
|
|
95 3S 0.00000 0.00000 0.00000 -13.57519 -1.00964
|
|
96 4S 0.00000 0.00000 0.00000 -0.85059 -0.22412
|
|
97 5PX 0.00000 0.00000 0.02945 -0.02133 -0.01551
|
|
98 5PY 0.00000 0.00000 -0.05102 -0.01231 -0.00895
|
|
99 5PZ -0.01937 -0.01118 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 -0.61850 -1.71228 -0.29744
|
|
101 6PY 0.00000 0.00000 1.07127 -0.98859 -0.17173
|
|
102 6PZ 0.45222 0.26109 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 -1.03007 -2.89358 0.93321
|
|
104 7PY 0.00000 0.00000 1.78413 -1.67061 0.53879
|
|
105 7PZ 1.08230 0.62487 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.03656 -0.00778
|
|
107 8D+1 0.00804 0.01442 0.00000 0.00000 0.00000
|
|
108 8D-1 0.01442 -0.00861 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 -0.02287 -0.03466 -0.02468
|
|
110 8D-2 0.00000 0.00000 0.01320 -0.06003 -0.04275
|
|
111 9D 0 0.00000 0.00000 0.00000 -0.38567 0.56234
|
|
112 9D+1 1.05273 0.31135 0.00000 0.00000 0.00000
|
|
113 9D-1 0.31135 0.69322 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 -1.05580 -0.15550 0.35393
|
|
115 9D-2 0.00000 0.00000 0.60957 -0.26934 0.61302
|
|
41 42 43 44 45
|
|
(E')--V (E')--V (A2")--V (E")--V (E")--V
|
|
Eigenvalues -- 0.99742 0.99742 0.99780 1.00665 1.00665
|
|
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 0.20978 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.20978 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.07345 0.00000 0.00000
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9 7PX -2.22793 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 -2.22793 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 1.06461 0.00000 0.00000
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12 8PX -8.72151 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 -8.72151 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 3.80404 0.00000 0.00000
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15 9PX -0.15969 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 -0.15969 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.65668 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.05253 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.05253
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21 10D+2 0.00000 0.08313 0.00000 0.00000 0.00000
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22 10D-2 0.08313 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.65776 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.65776
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26 11D+2 0.00000 1.80386 0.00000 0.00000 0.00000
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27 11D-2 1.80386 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 3.06980 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 -3.06980
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31 12D+2 0.00000 -0.21530 0.00000 0.00000 0.00000
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32 12D-2 -0.21530 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.04243 0.00000 0.00000
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34 13F+1 0.08550 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.08550 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01882
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37 13F-2 0.00000 0.00000 0.00000 -0.01882 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.62172 0.00000 0.00000
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41 14F+1 0.12696 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.12696 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.01238
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44 14F-2 0.00000 0.00000 0.00000 0.01238 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 -0.10270 0.00000 0.00000 0.00000
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48 2S 0.00000 3.33743 0.00000 0.00000 0.00000
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|
49 3S 0.00000 16.29950 0.00000 0.00000 0.00000
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|
50 4S 0.00000 0.76734 0.00000 0.00000 0.00000
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51 5PX -0.00070 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00354 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00630 0.00000 -0.01935
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54 6PX 0.00061 0.00000 0.00000 0.00000 0.00000
|
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55 6PY 0.00000 -1.91228 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 -0.08985 0.00000 0.31951
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57 7PX -0.22093 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 -6.47230 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -1.61150 0.00000 3.30437
|
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60 8D 0 0.00000 -0.01236 0.00000 0.00000 0.00000
|
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61 8D+1 0.00000 0.00000 0.00000 0.04640 0.00000
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62 8D-1 0.00000 0.00000 -0.01403 0.00000 -0.00086
|
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63 8D+2 0.00000 -0.08855 0.00000 0.00000 0.00000
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64 8D-2 -0.01226 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 -1.17816 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 -1.15957 0.00000
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67 9D-1 0.00000 0.00000 0.85156 0.00000 -0.81421
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68 9D+2 0.00000 -0.84777 0.00000 0.00000 0.00000
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69 9D-2 0.38754 0.00000 0.00000 0.00000 0.00000
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70 3 H 1S -0.08894 0.05135 0.00000 0.00000 0.00000
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|
71 2S 2.89030 -1.66871 0.00000 0.00000 0.00000
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|
72 3S 14.11578 -8.14975 0.00000 0.00000 0.00000
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73 4S 0.66453 -0.38367 0.00000 0.00000 0.00000
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74 5PX 0.00248 -0.00184 0.00000 0.00000 0.00000
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|
75 5PY -0.00184 0.00036 0.00000 0.00000 0.00000
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|
76 5PZ 0.00000 0.00000 0.00630 0.01676 0.00967
|
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77 6PX -1.43406 0.82831 0.00000 0.00000 0.00000
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78 6PY 0.82831 -0.47761 0.00000 0.00000 0.00000
|
|
79 6PZ 0.00000 0.00000 -0.08985 -0.27670 -0.15975
|
|
80 7PX -4.90945 2.70692 0.00000 0.00000 0.00000
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|
81 7PY 2.70692 -1.78377 0.00000 0.00000 0.00000
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|
82 7PZ 0.00000 0.00000 -1.61150 -2.86167 -1.65218
|
|
83 8D 0 -0.01071 0.00618 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 -0.01215 0.01225 -0.01972
|
|
85 8D-1 0.00000 0.00000 0.00702 0.01972 -0.03502
|
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86 8D+2 0.03303 -0.03134 0.00000 0.00000 0.00000
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87 8D-2 -0.06948 0.03303 0.00000 0.00000 0.00000
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|
88 9D 0 -1.02032 0.58908 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.73747 0.32077 0.85467
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|
90 9D-1 0.00000 0.00000 -0.42578 -0.85467 0.66612
|
|
91 9D+2 0.53490 0.07871 0.00000 0.00000 0.00000
|
|
92 9D-2 -0.53894 0.53490 0.00000 0.00000 0.00000
|
|
93 4 H 1S 0.08894 0.05135 0.00000 0.00000 0.00000
|
|
94 2S -2.89030 -1.66871 0.00000 0.00000 0.00000
|
|
95 3S -14.11578 -8.14975 0.00000 0.00000 0.00000
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96 4S -0.66453 -0.38367 0.00000 0.00000 0.00000
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|
97 5PX 0.00248 0.00184 0.00000 0.00000 0.00000
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|
98 5PY 0.00184 0.00036 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00630 -0.01676 0.00967
|
|
100 6PX -1.43406 -0.82831 0.00000 0.00000 0.00000
|
|
101 6PY -0.82831 -0.47761 0.00000 0.00000 0.00000
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|
102 6PZ 0.00000 0.00000 -0.08985 0.27670 -0.15975
|
|
103 7PX -4.90945 -2.70692 0.00000 0.00000 0.00000
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|
104 7PY -2.70692 -1.78377 0.00000 0.00000 0.00000
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|
105 7PZ 0.00000 0.00000 -1.61150 2.86167 -1.65218
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106 8D 0 0.01071 0.00618 0.00000 0.00000 0.00000
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107 8D+1 0.00000 0.00000 0.01215 0.01225 0.01972
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108 8D-1 0.00000 0.00000 0.00702 -0.01972 -0.03502
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|
109 8D+2 -0.03303 -0.03134 0.00000 0.00000 0.00000
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|
110 8D-2 -0.06948 -0.03303 0.00000 0.00000 0.00000
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|
111 9D 0 1.02032 0.58908 0.00000 0.00000 0.00000
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|
112 9D+1 0.00000 0.00000 -0.73747 0.32077 -0.85467
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|
113 9D-1 0.00000 0.00000 -0.42578 0.85467 0.66612
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|
114 9D+2 -0.53490 0.07871 0.00000 0.00000 0.00000
|
|
115 9D-2 -0.53894 -0.53490 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(E')--V (E')--V (A1")--V (A1')--V (E')--V
|
|
Eigenvalues -- 1.06694 1.06694 1.08310 1.11022 1.13076
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.10202 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.33435 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.66661 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 12.99272 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.41364 0.00000
|
|
6 6PX 0.13492 0.00000 0.00000 0.00000 -0.04964
|
|
7 6PY 0.00000 0.13492 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -1.76357 0.00000 0.00000 0.00000 0.67584
|
|
10 7PY 0.00000 -1.76357 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -6.58217 0.00000 0.00000 0.00000 -4.23225
|
|
13 8PY 0.00000 -6.58217 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.26478 0.00000 0.00000 0.00000 0.62128
|
|
16 9PY 0.00000 -0.26478 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 -0.00494 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 -0.01424 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01424 0.00000 0.00000 0.00000 -0.08781
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.25833 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 2.63423 0.00000 0.00000 0.00000
|
|
27 11D-2 2.63423 0.00000 0.00000 0.00000 1.84545
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.62596 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 7.21295 0.00000 0.00000 0.00000
|
|
32 12D-2 7.21295 0.00000 0.00000 0.00000 2.37810
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.05994 0.00000 0.00000 0.00000 0.04505
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|
35 13F-1 0.00000 0.05994 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.08605 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.06908 0.00000 0.00000 0.00000 -0.10441
|
|
42 14F-1 0.00000 0.06908 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 -2.00568 0.00000
|
|
47 2 H 1S 0.00000 0.00041 0.00000 -0.02176 0.00000
|
|
48 2S 0.00000 4.63275 0.00000 -4.33187 0.00000
|
|
49 3S 0.00000 17.99594 0.00000 -2.51916 0.00000
|
|
50 4S 0.00000 0.32930 0.00000 -0.03727 0.00000
|
|
51 5PX 0.04131 0.00000 0.00000 0.00000 0.00333
|
|
52 5PY 0.00000 -0.01210 0.00000 0.03803 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX -0.89948 0.00000 0.00000 0.00000 -0.40053
|
|
55 6PY 0.00000 -1.85890 0.00000 0.92633 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX -5.27205 0.00000 0.00000 0.00000 -2.61681
|
|
58 7PY 0.00000 -3.34496 0.00000 -0.29509 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.06263 0.00000 0.04588 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.04965 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.04099 0.00000 0.05875 0.00000
|
|
64 8D-2 0.01590 0.00000 0.00000 0.00000 0.00539
|
|
65 9D 0 0.00000 0.41908 0.00000 -1.08726 0.00000
|
|
66 9D+1 0.00000 0.00000 0.88385 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 -1.23207 0.00000 -0.39387 0.00000
|
|
69 9D-2 1.15548 0.00000 0.00000 0.00000 1.55161
|
|
70 3 H 1S 0.00035 -0.00020 0.00000 -0.02176 0.07086
|
|
71 2S 4.01208 -2.31637 0.00000 -4.33187 1.54828
|
|
72 3S 15.58494 -8.99797 0.00000 -2.51916 7.55597
|
|
73 4S 0.28518 -0.16465 0.00000 -0.03727 -0.75674
|
|
74 5PX 0.00126 0.02313 0.00000 0.03294 -0.01305
|
|
75 5PY 0.02313 0.02796 0.00000 -0.01902 0.00946
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX -1.61904 0.41544 0.00000 0.80223 -0.38579
|
|
78 6PY 0.41544 -1.13933 0.00000 -0.46317 -0.00851
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX -3.82673 -0.83445 0.00000 -0.25555 -1.78567
|
|
81 7PY -0.83445 -4.79028 0.00000 0.14754 -0.47986
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 -0.05423 0.03131 0.00000 0.04588 0.01283
|
|
84 8D+1 0.00000 0.00000 0.02482 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.04300 0.00000 0.00000
|
|
86 8D+2 0.02463 0.00168 0.00000 -0.02937 0.01650
|
|
87 8D-2 -0.02676 0.02463 0.00000 0.05088 -0.02319
|
|
88 9D 0 0.36294 -0.20954 0.00000 -1.08726 0.23348
|
|
89 9D+1 0.00000 0.00000 -0.44192 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 -0.76543 0.00000 0.00000
|
|
91 9D+2 1.03384 0.55859 0.00000 0.19694 0.22624
|
|
92 9D-2 -0.63518 1.03384 0.00000 -0.34110 1.15975
|
|
93 4 H 1S -0.00035 -0.00020 0.00000 -0.02176 -0.07086
|
|
94 2S -4.01208 -2.31637 0.00000 -4.33187 -1.54828
|
|
95 3S -15.58494 -8.99797 0.00000 -2.51916 -7.55597
|
|
96 4S -0.28518 -0.16465 0.00000 -0.03727 0.75674
|
|
97 5PX 0.00126 -0.02313 0.00000 -0.03294 -0.01305
|
|
98 5PY -0.02313 0.02796 0.00000 -0.01902 -0.00946
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -1.61904 -0.41544 0.00000 -0.80223 -0.38579
|
|
101 6PY -0.41544 -1.13933 0.00000 -0.46317 0.00851
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -3.82673 0.83445 0.00000 0.25555 -1.78567
|
|
104 7PY 0.83445 -4.79028 0.00000 0.14754 0.47986
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.05423 0.03131 0.00000 0.04588 -0.01283
|
|
107 8D+1 0.00000 0.00000 0.02482 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 -0.04300 0.00000 0.00000
|
|
109 8D+2 -0.02463 0.00168 0.00000 -0.02937 -0.01650
|
|
110 8D-2 -0.02676 -0.02463 0.00000 -0.05088 -0.02319
|
|
111 9D 0 -0.36294 -0.20954 0.00000 -1.08726 -0.23348
|
|
112 9D+1 0.00000 0.00000 -0.44192 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.76543 0.00000 0.00000
|
|
114 9D+2 -1.03384 0.55859 0.00000 0.19694 -0.22624
|
|
115 9D-2 -0.63518 -1.03384 0.00000 0.34110 1.15975
|
|
51 52 53 54 55
|
|
(E')--V (E")--V (E")--V (A2")--V (E')--V
|
|
Eigenvalues -- 1.13076 1.14386 1.14386 1.30640 1.42092
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.04964 0.00000 0.00000 0.00000 0.07844
|
|
8 6PZ 0.00000 0.00000 0.00000 0.06045 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.67584 0.00000 0.00000 0.00000 -0.39538
|
|
11 7PZ 0.00000 0.00000 0.00000 0.84177 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -4.23225 0.00000 0.00000 0.00000 1.25843
|
|
14 8PZ 0.00000 0.00000 0.00000 0.46904 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.62128 0.00000 0.00000 0.00000 0.54494
|
|
17 9PZ 0.00000 0.00000 0.00000 0.05101 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.03884 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.03884 0.00000 0.00000
|
|
21 10D+2 -0.08781 0.00000 0.00000 0.00000 -0.03680
|
|
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 0.17868 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.17868 0.00000 0.00000
|
|
26 11D+2 1.84545 0.00000 0.00000 0.00000 0.78293
|
|
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 0.31937 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.31937 0.00000 0.00000
|
|
31 12D+2 2.37810 0.00000 0.00000 0.00000 -1.07777
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.11871 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.04505 0.00000 0.00000 0.00000 -0.12484
|
|
36 13F+2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00021 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 1.26832 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.10441 0.00000 0.00000 0.00000 1.68558
|
|
43 14F+2 0.00000 0.00000 -0.73714 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.73714 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 0.08182 0.00000 0.00000 0.00000 -0.02657
|
|
48 2S 1.78780 0.00000 0.00000 0.00000 1.44890
|
|
49 3S 8.72488 0.00000 0.00000 0.00000 -0.97660
|
|
50 4S -0.87380 0.00000 0.00000 0.00000 -0.41709
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.01851 0.00000 0.00000 0.00000 0.01836
|
|
53 5PZ 0.00000 0.00000 0.05629 -0.01105 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.38088 0.00000 0.00000 0.00000 -0.61635
|
|
56 6PZ 0.00000 0.00000 -1.08671 0.25994 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -1.50862 0.00000 0.00000 0.00000 -0.60698
|
|
59 7PZ 0.00000 0.00000 -1.06664 -0.28762 0.00000
|
|
60 8D 0 0.01481 0.00000 0.00000 0.00000 0.03533
|
|
61 8D+1 0.00000 -0.02539 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.01654 -0.01672 0.00000
|
|
63 8D+2 -0.03272 0.00000 0.00000 0.00000 -0.00587
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.26960 0.00000 0.00000 0.00000 -1.42921
|
|
66 9D+1 0.00000 0.87816 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 1.39416 0.65343 0.00000
|
|
68 9D+2 1.02914 0.00000 0.00000 0.00000 0.31384
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.04091 0.00000 0.00000 0.00000 0.01328
|
|
71 2S -0.89390 0.00000 0.00000 0.00000 -0.72445
|
|
72 3S -4.36244 0.00000 0.00000 0.00000 0.48830
|
|
73 4S 0.43690 0.00000 0.00000 0.00000 0.20855
|
|
74 5PX 0.00946 0.00000 0.00000 0.00000 0.00218
|
|
75 5PY -0.00213 0.00000 0.00000 0.00000 0.02213
|
|
76 5PZ 0.00000 0.04875 -0.02814 -0.01105 0.00000
|
|
77 6PX -0.00851 0.00000 0.00000 0.00000 0.05965
|
|
78 6PY -0.39562 0.00000 0.00000 0.00000 -0.51304
|
|
79 6PZ 0.00000 -0.94112 0.54335 0.25994 0.00000
|
|
80 7PX -0.47986 0.00000 0.00000 0.00000 0.18939
|
|
81 7PY -2.33976 0.00000 0.00000 0.00000 -0.27895
|
|
82 7PZ 0.00000 -0.92374 0.53332 -0.28762 0.00000
|
|
83 8D 0 -0.00741 0.00000 0.00000 0.00000 -0.01767
|
|
84 8D+1 0.00000 -0.01876 -0.00383 -0.01448 0.00000
|
|
85 8D-1 0.00000 -0.00383 -0.02318 0.00836 0.00000
|
|
86 8D+2 -0.00414 0.00000 0.00000 0.00000 -0.01040
|
|
87 8D-2 0.01650 0.00000 0.00000 0.00000 -0.00262
|
|
88 9D 0 -0.13480 0.00000 0.00000 0.00000 0.71460
|
|
89 9D+1 0.00000 1.26516 -0.22344 0.56589 0.00000
|
|
90 9D-1 0.00000 -0.22344 1.00716 -0.32671 0.00000
|
|
91 9D+2 1.42099 0.00000 0.00000 0.00000 0.78922
|
|
92 9D-2 0.22624 0.00000 0.00000 0.00000 0.27446
|
|
93 4 H 1S -0.04091 0.00000 0.00000 0.00000 0.01328
|
|
94 2S -0.89390 0.00000 0.00000 0.00000 -0.72445
|
|
95 3S -4.36244 0.00000 0.00000 0.00000 0.48830
|
|
96 4S 0.43690 0.00000 0.00000 0.00000 0.20855
|
|
97 5PX -0.00946 0.00000 0.00000 0.00000 -0.00218
|
|
98 5PY -0.00213 0.00000 0.00000 0.00000 0.02213
|
|
99 5PZ 0.00000 -0.04875 -0.02814 -0.01105 0.00000
|
|
100 6PX 0.00851 0.00000 0.00000 0.00000 -0.05965
|
|
101 6PY -0.39562 0.00000 0.00000 0.00000 -0.51304
|
|
102 6PZ 0.00000 0.94112 0.54335 0.25994 0.00000
|
|
103 7PX 0.47986 0.00000 0.00000 0.00000 -0.18939
|
|
104 7PY -2.33976 0.00000 0.00000 0.00000 -0.27895
|
|
105 7PZ 0.00000 0.92374 0.53332 -0.28762 0.00000
|
|
106 8D 0 -0.00741 0.00000 0.00000 0.00000 -0.01767
|
|
107 8D+1 0.00000 -0.01876 0.00383 0.01448 0.00000
|
|
108 8D-1 0.00000 0.00383 -0.02318 0.00836 0.00000
|
|
109 8D+2 -0.00414 0.00000 0.00000 0.00000 -0.01040
|
|
110 8D-2 -0.01650 0.00000 0.00000 0.00000 0.00262
|
|
111 9D 0 -0.13480 0.00000 0.00000 0.00000 0.71460
|
|
112 9D+1 0.00000 1.26516 0.22344 -0.56589 0.00000
|
|
113 9D-1 0.00000 0.22344 1.00716 -0.32671 0.00000
|
|
114 9D+2 1.42099 0.00000 0.00000 0.00000 0.78922
|
|
115 9D-2 -0.22624 0.00000 0.00000 0.00000 -0.27446
|
|
56 57 58 59 60
|
|
(E')--V (A1')--V (A2')--V (E')--V (E')--V
|
|
Eigenvalues -- 1.42092 1.57128 1.59996 1.60489 1.60489
|
|
1 1 C 1S 0.00000 -0.01830 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.01679 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 6.79302 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -2.37255 0.00000 0.00000 0.00000
|
|
6 6PX 0.07844 0.00000 0.00000 -0.20037 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20037
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.39538 0.00000 0.00000 -2.28772 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -2.28772
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 1.25843 0.00000 0.00000 -21.90450 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -21.90450
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.54494 0.00000 0.00000 -1.87882 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -1.87882
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.05591 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 0.02633
|
|
22 10D-2 -0.03680 0.00000 0.00000 0.02633 0.00000
|
|
23 11D 0 0.00000 -0.30955 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 2.91372
|
|
27 11D-2 0.78293 0.00000 0.00000 2.91372 0.00000
|
|
28 12D 0 0.00000 0.42430 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 4.95406
|
|
32 12D-2 -1.07777 0.00000 0.00000 4.95406 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.12484 0.00000 0.00000 0.00476 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00476
|
|
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 -0.07680 0.00000 0.00000
|
|
39 13F-3 0.00000 0.20024 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 1.68558 0.00000 0.00000 1.60667 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.60667
|
|
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 0.86472 0.00000 0.00000
|
|
46 14F-3 0.00000 -3.37618 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.13256 0.00000 0.00000 -0.05201
|
|
48 2S 0.00000 -2.76890 0.00000 0.00000 7.62604
|
|
49 3S 0.00000 0.19374 0.00000 0.00000 27.12439
|
|
50 4S 0.00000 0.19484 0.00000 0.00000 1.79665
|
|
51 5PX 0.02339 0.00000 0.01873 -0.04938 0.00000
|
|
52 5PY 0.00000 0.00661 0.00000 0.00000 -0.03689
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX -0.47860 0.00000 -0.45640 0.84557 0.00000
|
|
55 6PY 0.00000 -0.49221 0.00000 0.00000 -1.17005
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX -0.16961 0.00000 -1.23895 -0.88833 0.00000
|
|
58 7PY 0.00000 0.74373 0.00000 0.00000 -4.99232
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.05218 0.00000 0.00000 -0.04366
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.07368 0.00000 0.00000 -0.05498
|
|
64 8D-2 -0.01191 0.00000 -0.03043 0.02961 0.00000
|
|
65 9D 0 0.00000 -0.53422 0.00000 0.00000 0.18295
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.89555 0.00000 0.00000 0.62800
|
|
69 9D-2 0.94768 0.00000 1.33744 -0.15639 0.00000
|
|
70 3 H 1S -0.02301 0.13256 0.00000 -0.04504 0.02600
|
|
71 2S 1.25478 -2.76890 0.00000 6.60435 -3.81302
|
|
72 3S -0.84576 0.19374 0.00000 23.49041 -13.56219
|
|
73 4S -0.36121 0.19484 0.00000 1.55594 -0.89832
|
|
74 5PX 0.01962 0.00573 -0.00937 -0.04001 -0.00541
|
|
75 5PY 0.00218 -0.00331 -0.01622 -0.00541 -0.04626
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX -0.58191 -0.42627 0.22820 -0.66614 0.87279
|
|
78 6PY 0.05965 0.24611 0.39526 0.87279 0.34166
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX -0.49764 0.64409 0.61947 -3.96633 1.77708
|
|
81 7PY 0.18939 -0.37187 1.07296 1.77708 -1.91433
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.03060 -0.05218 0.00000 -0.03781 0.02183
|
|
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 -0.00262 0.03684 0.02635 0.03663 0.00846
|
|
87 8D-2 -0.00738 -0.06381 0.01521 -0.03383 0.03663
|
|
88 9D 0 -1.23773 -0.53422 0.00000 0.15844 -0.09147
|
|
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 0.27446 -0.44777 -1.15826 -0.33965 0.03971
|
|
92 9D-2 0.47230 0.77557 -0.66872 0.43190 -0.33965
|
|
93 4 H 1S 0.02301 0.13256 0.00000 0.04504 0.02600
|
|
94 2S -1.25478 -2.76890 0.00000 -6.60435 -3.81302
|
|
95 3S 0.84576 0.19374 0.00000 -23.49041 -13.56219
|
|
96 4S 0.36121 0.19484 0.00000 -1.55594 -0.89832
|
|
97 5PX 0.01962 -0.00573 -0.00937 -0.04001 0.00541
|
|
98 5PY -0.00218 -0.00331 0.01622 0.00541 -0.04626
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.58191 0.42627 0.22820 -0.66614 -0.87279
|
|
101 6PY -0.05965 0.24611 -0.39526 -0.87279 0.34166
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.49764 -0.64409 0.61947 -3.96633 -1.77708
|
|
104 7PY -0.18939 -0.37187 -1.07296 -1.77708 -1.91433
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 -0.03060 -0.05218 0.00000 0.03781 0.02183
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00262 0.03684 -0.02635 -0.03663 0.00846
|
|
110 8D-2 -0.00738 0.06381 0.01521 -0.03383 -0.03663
|
|
111 9D 0 1.23773 -0.53422 0.00000 -0.15844 -0.09147
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 -0.27446 -0.44777 1.15826 0.33965 0.03971
|
|
115 9D-2 0.47230 -0.77557 -0.66872 0.43190 0.33965
|
|
61 62 63 64 65
|
|
(A2")--V (E")--V (E")--V (A1')--V (E')--V
|
|
Eigenvalues -- 1.61432 1.63291 1.63291 1.72770 1.93358
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.08075 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.10539 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.94267 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 40.83320 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 4.93942 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.28486
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.38867 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 5.88937
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 1.71919 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.34287
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 5.31437 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.75402
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.18455 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.05665 0.00000
|
|
19 10D+1 0.00000 -0.02251 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02251 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 -0.03574
|
|
23 11D 0 0.00000 0.00000 0.00000 -5.63477 0.00000
|
|
24 11D+1 0.00000 0.88996 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.88996 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 -1.11609
|
|
28 12D 0 0.00000 0.00000 0.00000 -2.14053 0.00000
|
|
29 12D+1 0.00000 1.38542 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 1.38542 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 2.51887
|
|
33 13F 0 -0.00325 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.08383
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.15484 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.15484 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 -0.30632 0.00000
|
|
40 14F 0 -1.22387 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.11989
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 2.59787 0.00000 0.00000
|
|
44 14F-2 0.00000 2.59787 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 -3.13106 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.08637 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -10.31416 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -9.21007 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -0.37960 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.05436
|
|
52 5PY 0.00000 0.00000 0.00000 0.09585 0.00000
|
|
53 5PZ 0.08870 0.00000 -0.02712 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.60329
|
|
55 6PY 0.00000 0.00000 0.00000 1.97401 0.00000
|
|
56 6PZ -1.70853 0.00000 0.64560 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -2.02322
|
|
58 7PY 0.00000 0.00000 0.00000 1.46159 0.00000
|
|
59 7PZ -1.45896 0.00000 -1.48200 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.03513 0.00000
|
|
61 8D+1 0.00000 0.00920 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00535 0.00000 -0.01465 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.11592 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00931
|
|
65 9D 0 0.00000 0.00000 0.00000 -0.39944 0.00000
|
|
66 9D+1 0.00000 -1.75719 0.00000 0.00000 0.00000
|
|
67 9D-1 0.85282 0.00000 0.78610 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 -0.66838 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.43837
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.08637 -0.14729
|
|
71 2S 0.00000 0.00000 0.00000 -10.31416 -3.96606
|
|
72 3S 0.00000 0.00000 0.00000 -9.21007 -5.50202
|
|
73 4S 0.00000 0.00000 0.00000 -0.37960 -0.94931
|
|
74 5PX 0.00000 0.00000 0.00000 0.08301 -0.05879
|
|
75 5PY 0.00000 0.00000 0.00000 -0.04792 0.06533
|
|
76 5PZ 0.08870 -0.02349 0.01356 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 1.70954 3.14641
|
|
78 6PY 0.00000 0.00000 0.00000 -0.98700 -2.16489
|
|
79 6PZ -1.70853 0.55910 -0.32280 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 1.26577 2.02579
|
|
81 7PY 0.00000 0.00000 0.00000 -0.73079 -2.33770
|
|
82 7PZ -1.45896 -1.28345 0.74100 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.03513 0.05718
|
|
84 8D+1 0.00463 -0.00869 0.01033 0.00000 0.00000
|
|
85 8D-1 -0.00267 0.01033 0.00324 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 -0.05796 -0.04620
|
|
87 8D-2 0.00000 0.00000 0.00000 0.10039 0.08933
|
|
88 9D 0 0.00000 0.00000 0.00000 -0.39944 0.79157
|
|
89 9D+1 0.73856 0.15028 -1.10128 0.00000 0.00000
|
|
90 9D-1 -0.42641 -1.10128 -1.12137 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.33419 -0.34860
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.57884 1.04216
|
|
93 4 H 1S 0.00000 0.00000 0.00000 0.08637 0.14729
|
|
94 2S 0.00000 0.00000 0.00000 -10.31416 3.96606
|
|
95 3S 0.00000 0.00000 0.00000 -9.21007 5.50202
|
|
96 4S 0.00000 0.00000 0.00000 -0.37960 0.94931
|
|
97 5PX 0.00000 0.00000 0.00000 -0.08301 -0.05879
|
|
98 5PY 0.00000 0.00000 0.00000 -0.04792 -0.06533
|
|
99 5PZ 0.08870 0.02349 0.01356 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 -1.70954 3.14641
|
|
101 6PY 0.00000 0.00000 0.00000 -0.98700 2.16489
|
|
102 6PZ -1.70853 -0.55910 -0.32280 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 -1.26577 2.02579
|
|
104 7PY 0.00000 0.00000 0.00000 -0.73079 2.33770
|
|
105 7PZ -1.45896 1.28345 0.74100 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.03513 -0.05718
|
|
107 8D+1 -0.00463 -0.00869 -0.01033 0.00000 0.00000
|
|
108 8D-1 -0.00267 -0.01033 0.00324 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 -0.05796 0.04620
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.10039 0.08933
|
|
111 9D 0 0.00000 0.00000 0.00000 -0.39944 -0.79157
|
|
112 9D+1 -0.73856 0.15028 1.10128 0.00000 0.00000
|
|
113 9D-1 -0.42641 1.10128 -1.12137 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.33419 0.34860
|
|
115 9D-2 0.00000 0.00000 0.00000 0.57884 1.04216
|
|
66 67 68 69 70
|
|
(E')--V (A2')--V (E")--V (E")--V (E')--V
|
|
Eigenvalues -- 1.93358 2.04878 2.05970 2.05970 2.17576
|
|
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 0.00000 0.00000 0.00000 0.00000 -0.07155
|
|
7 6PY -0.28486 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 -5.16853
|
|
10 7PY -5.88937 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 -6.63996
|
|
13 8PY -4.34287 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 0.29404
|
|
16 9PY -0.75402 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 -0.06188 0.00000
|
|
20 10D-1 0.00000 0.00000 0.06188 0.00000 0.00000
|
|
21 10D+2 0.03574 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04550
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 3.86182 0.00000
|
|
25 11D-1 0.00000 0.00000 -3.86182 0.00000 0.00000
|
|
26 11D+2 1.11609 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 8.49696
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.79195 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.79195 0.00000 0.00000
|
|
31 12D+2 -2.51887 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 5.06062
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.20482
|
|
35 13F-1 0.08383 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00612 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00612 0.00000
|
|
38 13F+3 0.00000 0.06553 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 -0.09193
|
|
42 14F-1 0.11989 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 2.30298 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -2.30298 0.00000
|
|
45 14F+3 0.00000 6.33066 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.17007 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 4.57961 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 6.35318 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 1.09616 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.09376 0.00000 0.00000 0.10080
|
|
52 5PY 0.09651 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.11287 0.00000 0.00000
|
|
54 6PX 0.00000 4.82078 0.00000 0.00000 -3.77539
|
|
55 6PY -4.39631 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 4.13829 0.00000 0.00000
|
|
57 7PX 0.00000 0.92003 0.00000 0.00000 -4.15129
|
|
58 7PY -3.37546 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 1.69562 0.00000 0.00000
|
|
60 8D 0 -0.06602 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.02202 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.07579 0.00000 0.00000
|
|
63 8D+2 -0.11600 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 -0.13055 0.00000 0.00000 0.04657
|
|
65 9D 0 -0.91402 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.56293 0.00000
|
|
67 9D-1 0.00000 0.00000 -1.74381 0.00000 0.00000
|
|
68 9D+2 -1.24343 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.60359 0.00000 0.00000 2.01651
|
|
70 3 H 1S -0.08504 0.00000 0.00000 0.00000 -0.13958
|
|
71 2S -2.28980 0.00000 0.00000 0.00000 9.89614
|
|
72 3S -3.17659 0.00000 0.00000 0.00000 13.08590
|
|
73 4S -0.54808 0.00000 0.00000 0.00000 -0.19570
|
|
74 5PX -0.06533 0.04688 0.00000 0.00000 -0.00324
|
|
75 5PY -0.01664 0.08120 0.00000 0.00000 0.06007
|
|
76 5PZ 0.00000 0.00000 0.05643 0.09775 0.00000
|
|
77 6PX 2.16489 -2.41039 0.00000 0.00000 -4.51448
|
|
78 6PY -0.64661 -4.17492 0.00000 0.00000 0.42671
|
|
79 6PZ 0.00000 0.00000 -2.06914 -3.58386 0.00000
|
|
80 7PX 2.33770 -0.46001 0.00000 0.00000 -3.50630
|
|
81 7PY 0.67355 -0.79677 0.00000 0.00000 -0.37239
|
|
82 7PZ 0.00000 0.00000 -0.84781 -1.46845 0.00000
|
|
83 8D 0 0.03301 0.00000 0.00000 0.00000 -0.07919
|
|
84 8D+1 0.00000 0.00000 0.02328 0.06235 0.00000
|
|
85 8D-1 0.00000 0.00000 -0.03546 -0.02328 0.00000
|
|
86 8D+2 -0.03598 0.11306 0.00000 0.00000 0.07560
|
|
87 8D-2 0.04620 0.06528 0.00000 0.00000 -0.08436
|
|
88 9D 0 0.45701 0.00000 0.00000 0.00000 0.13139
|
|
89 9D+1 0.00000 0.00000 0.51134 1.44859 0.00000
|
|
90 9D-1 0.00000 0.00000 -0.85815 -0.51134 0.00000
|
|
91 9D+2 -0.63963 0.52272 0.00000 0.00000 1.24323
|
|
92 9D-2 0.34860 0.30180 0.00000 0.00000 -0.13683
|
|
93 4 H 1S -0.08504 0.00000 0.00000 0.00000 0.13958
|
|
94 2S -2.28980 0.00000 0.00000 0.00000 -9.89614
|
|
95 3S -3.17659 0.00000 0.00000 0.00000 -13.08590
|
|
96 4S -0.54808 0.00000 0.00000 0.00000 0.19570
|
|
97 5PX 0.06533 0.04688 0.00000 0.00000 -0.00324
|
|
98 5PY -0.01664 -0.08120 0.00000 0.00000 -0.06007
|
|
99 5PZ 0.00000 0.00000 0.05643 -0.09775 0.00000
|
|
100 6PX -2.16489 -2.41039 0.00000 0.00000 -4.51448
|
|
101 6PY -0.64661 4.17492 0.00000 0.00000 -0.42671
|
|
102 6PZ 0.00000 0.00000 -2.06914 3.58386 0.00000
|
|
103 7PX -2.33770 -0.46001 0.00000 0.00000 -3.50630
|
|
104 7PY 0.67355 0.79677 0.00000 0.00000 0.37239
|
|
105 7PZ 0.00000 0.00000 -0.84781 1.46845 0.00000
|
|
106 8D 0 0.03301 0.00000 0.00000 0.00000 0.07919
|
|
107 8D+1 0.00000 0.00000 -0.02328 0.06235 0.00000
|
|
108 8D-1 0.00000 0.00000 -0.03546 0.02328 0.00000
|
|
109 8D+2 -0.03598 -0.11306 0.00000 0.00000 -0.07560
|
|
110 8D-2 -0.04620 0.06528 0.00000 0.00000 -0.08436
|
|
111 9D 0 0.45701 0.00000 0.00000 0.00000 -0.13139
|
|
112 9D+1 0.00000 0.00000 -0.51134 1.44859 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.85815 0.51134 0.00000
|
|
114 9D+2 -0.63963 -0.52272 0.00000 0.00000 -1.24323
|
|
115 9D-2 -0.34860 0.30180 0.00000 0.00000 -0.13683
|
|
71 72 73 74 75
|
|
(E')--V (A1')--V (A2")--V (E')--V (E')--V
|
|
Eigenvalues -- 2.17576 2.23660 2.93579 2.96571 2.96571
|
|
1 1 C 1S 0.00000 -0.11558 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 1.75637 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.36718 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 14.75808 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.59782 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.13139 0.00000
|
|
7 6PY -0.07155 0.00000 0.00000 0.00000 0.13139
|
|
8 6PZ 0.00000 0.00000 -1.22734 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -4.11496 0.00000
|
|
10 7PY -5.16853 0.00000 0.00000 0.00000 -4.11496
|
|
11 7PZ 0.00000 0.00000 2.95249 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -7.05670 0.00000
|
|
13 8PY -6.63996 0.00000 0.00000 0.00000 -7.05670
|
|
14 8PZ 0.00000 0.00000 1.94095 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.15670 0.00000
|
|
16 9PY 0.29404 0.00000 0.00000 0.00000 -0.15670
|
|
17 9PZ 0.00000 0.00000 0.29265 0.00000 0.00000
|
|
18 10D 0 0.00000 0.20064 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 0.04550 0.00000 0.00000 0.00000 0.07162
|
|
22 10D-2 0.00000 0.00000 0.00000 0.07162 0.00000
|
|
23 11D 0 0.00000 -0.86599 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 8.49696 0.00000 0.00000 0.00000 1.40755
|
|
27 11D-2 0.00000 0.00000 0.00000 1.40755 0.00000
|
|
28 12D 0 0.00000 0.09148 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 5.06062 0.00000 0.00000 0.00000 2.90298
|
|
32 12D-2 0.00000 0.00000 0.00000 2.90298 0.00000
|
|
33 13F 0 0.00000 0.00000 0.33710 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.69936 0.00000
|
|
35 13F-1 0.20482 0.00000 0.00000 0.00000 0.69936
|
|
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 0.33253 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.76489 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.34892 0.00000
|
|
42 14F-1 -0.09193 0.00000 0.00000 0.00000 -0.34892
|
|
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 -1.24029 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.16117 -0.27569 0.00000 0.00000 -1.05601
|
|
48 2S 11.42708 -1.74800 0.00000 0.00000 6.14109
|
|
49 3S 15.11029 -4.58712 0.00000 0.00000 11.37546
|
|
50 4S -0.22598 -0.28907 0.00000 0.00000 0.30296
|
|
51 5PX 0.00000 0.00000 0.00000 -0.05773 0.00000
|
|
52 5PY -0.03792 -0.17009 0.00000 0.00000 -0.21557
|
|
53 5PZ 0.00000 0.00000 -0.09628 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.29094 0.00000
|
|
55 6PY -4.76084 1.23158 0.00000 0.00000 -2.49950
|
|
56 6PZ 0.00000 0.00000 -0.91577 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -1.52100 0.00000
|
|
58 7PY -3.29130 1.70631 0.00000 0.00000 -2.68861
|
|
59 7PZ 0.00000 0.00000 -0.74704 0.00000 0.00000
|
|
60 8D 0 -0.09144 -0.05125 0.00000 0.00000 0.04937
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.01257 0.00000 0.00000
|
|
63 8D+2 -0.12801 -0.11693 0.00000 0.00000 -0.14723
|
|
64 8D-2 0.00000 0.00000 0.00000 0.04006 0.00000
|
|
65 9D 0 0.15172 0.17451 0.00000 0.00000 -0.02164
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.61622 0.00000 0.00000
|
|
68 9D+2 -0.85461 0.82470 0.00000 0.00000 -0.59073
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.12784 0.00000
|
|
70 3 H 1S 0.08059 -0.27569 0.00000 -0.91453 0.52801
|
|
71 2S -5.71354 -1.74800 0.00000 5.31834 -3.07054
|
|
72 3S -7.55515 -4.58712 0.00000 9.85143 -5.68773
|
|
73 4S 0.11299 -0.28907 0.00000 0.26237 -0.15148
|
|
74 5PX 0.06007 -0.14730 0.00000 -0.17611 0.06835
|
|
75 5PY 0.06612 0.08504 0.00000 0.06835 -0.09719
|
|
76 5PZ 0.00000 0.00000 -0.09628 0.00000 0.00000
|
|
77 6PX 0.42671 1.06658 0.00000 -1.80189 1.20830
|
|
78 6PY -4.02175 -0.61579 0.00000 1.20830 -0.40667
|
|
79 6PZ 0.00000 0.00000 -0.91577 0.00000 0.00000
|
|
80 7PX -0.37239 1.47771 0.00000 -2.39671 0.50559
|
|
81 7PY -3.93629 -0.85316 0.00000 0.50559 -1.81290
|
|
82 7PZ 0.00000 0.00000 -0.74704 0.00000 0.00000
|
|
83 8D 0 0.04572 -0.05125 0.00000 0.04275 -0.02468
|
|
84 8D+1 0.00000 0.00000 -0.01089 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00629 0.00000 0.00000
|
|
86 8D+2 0.00293 0.05847 0.00000 0.08110 -0.00676
|
|
87 8D-2 0.07560 -0.10126 0.00000 -0.10041 0.08110
|
|
88 9D 0 -0.07586 0.17451 0.00000 -0.01874 0.01082
|
|
89 9D+1 0.00000 0.00000 0.53366 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 -0.30811 0.00000 0.00000
|
|
91 9D+2 1.29873 -0.41235 0.00000 0.20044 -0.24357
|
|
92 9D-2 1.24323 0.71421 0.00000 -0.47501 0.20044
|
|
93 4 H 1S 0.08059 -0.27569 0.00000 0.91453 0.52801
|
|
94 2S -5.71354 -1.74800 0.00000 -5.31834 -3.07054
|
|
95 3S -7.55515 -4.58712 0.00000 -9.85143 -5.68773
|
|
96 4S 0.11299 -0.28907 0.00000 -0.26237 -0.15148
|
|
97 5PX -0.06007 0.14730 0.00000 -0.17611 -0.06835
|
|
98 5PY 0.06612 0.08504 0.00000 -0.06835 -0.09719
|
|
99 5PZ 0.00000 0.00000 -0.09628 0.00000 0.00000
|
|
100 6PX -0.42671 -1.06658 0.00000 -1.80189 -1.20830
|
|
101 6PY -4.02175 -0.61579 0.00000 -1.20830 -0.40667
|
|
102 6PZ 0.00000 0.00000 -0.91577 0.00000 0.00000
|
|
103 7PX 0.37239 -1.47771 0.00000 -2.39671 -0.50559
|
|
104 7PY -3.93629 -0.85316 0.00000 -0.50559 -1.81290
|
|
105 7PZ 0.00000 0.00000 -0.74704 0.00000 0.00000
|
|
106 8D 0 0.04572 -0.05125 0.00000 -0.04275 -0.02468
|
|
107 8D+1 0.00000 0.00000 0.01089 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00629 0.00000 0.00000
|
|
109 8D+2 0.00293 0.05847 0.00000 -0.08110 -0.00676
|
|
110 8D-2 -0.07560 0.10126 0.00000 -0.10041 -0.08110
|
|
111 9D 0 -0.07586 0.17451 0.00000 0.01874 0.01082
|
|
112 9D+1 0.00000 0.00000 -0.53366 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.30811 0.00000 0.00000
|
|
114 9D+2 1.29873 -0.41235 0.00000 -0.20044 -0.24357
|
|
115 9D-2 -1.24323 -0.71421 0.00000 -0.47501 -0.20044
|
|
76 77 78 79 80
|
|
(A1')--V (E")--V (E")--V (A2")--V (E')--V
|
|
Eigenvalues -- 3.18875 3.22572 3.22572 3.53160 3.59409
|
|
1 1 C 1S -0.05305 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.22017 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.90166 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.20059 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.50830 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 1.03978
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.60956 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -7.08867
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.95290 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -13.16422
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 1.61443 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.94969
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.03699 0.00000
|
|
18 10D 0 0.19542 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.87234 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.87234 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 -0.40783
|
|
23 11D 0 -0.30233 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.96551 0.00000 0.00000
|
|
25 11D-1 0.00000 0.96551 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 5.29595
|
|
28 12D 0 -0.12491 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.33224 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.33224 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 3.68090
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.99233 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.30027
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.26745 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.26745 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.90018 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.12137 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.06429
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.39652 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.39652 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 2.32372 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.56490 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -0.18709 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.74050 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -0.05891 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.10346
|
|
52 5PY 0.20108 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.32997 0.00000 0.21697 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.52325
|
|
55 6PY 0.83836 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.17366 0.00000 -0.84979 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -1.18893
|
|
58 7PY 0.29757 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.17391 0.00000 -0.45684 0.00000
|
|
60 8D 0 0.00786 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.01103 0.00000 0.00000
|
|
62 8D-1 0.00000 0.29979 0.00000 -0.06101 0.00000
|
|
63 8D+2 -0.01713 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.24725
|
|
65 9D 0 0.52377 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.01307 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.17551 0.00000 0.55664 0.00000
|
|
68 9D+2 -0.26369 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.18154
|
|
70 3 H 1S 0.56490 0.00000 0.00000 0.00000 -0.30679
|
|
71 2S -0.18709 0.00000 0.00000 0.00000 9.45603
|
|
72 3S -0.74050 0.00000 0.00000 0.00000 14.59695
|
|
73 4S -0.05891 0.00000 0.00000 0.00000 0.84051
|
|
74 5PX 0.17414 0.00000 0.00000 0.00000 -0.19735
|
|
75 5PY -0.10054 0.00000 0.00000 0.00000 0.05421
|
|
76 5PZ 0.00000 0.16499 -0.28576 0.21697 0.00000
|
|
77 6PX 0.72604 0.00000 0.00000 0.00000 -2.74754
|
|
78 6PY -0.41918 0.00000 0.00000 0.00000 1.28419
|
|
79 6PZ 0.00000 0.08683 -0.15040 -0.84979 0.00000
|
|
80 7PX 0.25770 0.00000 0.00000 0.00000 -2.69713
|
|
81 7PY -0.14878 0.00000 0.00000 0.00000 0.87076
|
|
82 7PZ 0.00000 -0.08695 0.15061 -0.45684 0.00000
|
|
83 8D 0 0.00786 0.00000 0.00000 0.00000 -0.30518
|
|
84 8D+1 0.00000 -0.12503 0.22760 -0.05283 0.00000
|
|
85 8D-1 0.00000 0.08322 -0.12503 0.03050 0.00000
|
|
86 8D+2 0.00856 0.00000 0.00000 0.00000 0.12933
|
|
87 8D-2 -0.01483 0.00000 0.00000 0.00000 0.02324
|
|
88 9D 0 0.52377 0.00000 0.00000 0.00000 0.14402
|
|
89 9D+1 0.00000 0.08166 -0.12836 0.48207 0.00000
|
|
90 9D-1 0.00000 -0.03407 0.08166 -0.27832 0.00000
|
|
91 9D+2 0.13185 0.00000 0.00000 0.00000 0.17335
|
|
92 9D-2 -0.22836 0.00000 0.00000 0.00000 -0.11871
|
|
93 4 H 1S 0.56490 0.00000 0.00000 0.00000 0.30679
|
|
94 2S -0.18709 0.00000 0.00000 0.00000 -9.45603
|
|
95 3S -0.74050 0.00000 0.00000 0.00000 -14.59695
|
|
96 4S -0.05891 0.00000 0.00000 0.00000 -0.84051
|
|
97 5PX -0.17414 0.00000 0.00000 0.00000 -0.19735
|
|
98 5PY -0.10054 0.00000 0.00000 0.00000 -0.05421
|
|
99 5PZ 0.00000 0.16499 0.28576 0.21697 0.00000
|
|
100 6PX -0.72604 0.00000 0.00000 0.00000 -2.74754
|
|
101 6PY -0.41918 0.00000 0.00000 0.00000 -1.28419
|
|
102 6PZ 0.00000 0.08683 0.15040 -0.84979 0.00000
|
|
103 7PX -0.25770 0.00000 0.00000 0.00000 -2.69713
|
|
104 7PY -0.14878 0.00000 0.00000 0.00000 -0.87076
|
|
105 7PZ 0.00000 -0.08695 -0.15061 -0.45684 0.00000
|
|
106 8D 0 0.00786 0.00000 0.00000 0.00000 0.30518
|
|
107 8D+1 0.00000 0.12503 0.22760 0.05283 0.00000
|
|
108 8D-1 0.00000 0.08322 0.12503 0.03050 0.00000
|
|
109 8D+2 0.00856 0.00000 0.00000 0.00000 -0.12933
|
|
110 8D-2 0.01483 0.00000 0.00000 0.00000 0.02324
|
|
111 9D 0 0.52377 0.00000 0.00000 0.00000 -0.14402
|
|
112 9D+1 0.00000 -0.08166 -0.12836 -0.48207 0.00000
|
|
113 9D-1 0.00000 -0.03407 -0.08166 -0.27832 0.00000
|
|
114 9D+2 0.13185 0.00000 0.00000 0.00000 -0.17335
|
|
115 9D-2 0.22836 0.00000 0.00000 0.00000 -0.11871
|
|
81 82 83 84 85
|
|
(E')--V (E")--V (E")--V (E')--V (E')--V
|
|
Eigenvalues -- 3.59409 3.59681 3.59681 3.65770 3.65770
|
|
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 0.00000 0.00000 0.00000 0.12026 0.00000
|
|
7 6PY 1.03978 0.00000 0.00000 0.00000 -0.12026
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.50458 0.00000
|
|
10 7PY -7.08867 0.00000 0.00000 0.00000 0.50458
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 4.00769 0.00000
|
|
13 8PY -13.16422 0.00000 0.00000 0.00000 -4.00769
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.15672 0.00000
|
|
16 9PY -0.94969 0.00000 0.00000 0.00000 -0.15672
|
|
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 -0.49112 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.49112 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.40783 0.00000 0.00000 0.00000 -0.74469
|
|
22 10D-2 0.00000 0.00000 0.00000 0.74469 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.64313 0.00000 0.00000
|
|
25 11D-1 0.00000 1.64313 0.00000 0.00000 0.00000
|
|
26 11D+2 5.29595 0.00000 0.00000 0.00000 2.80077
|
|
27 11D-2 0.00000 0.00000 0.00000 -2.80077 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.18446 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.18446 0.00000 0.00000 0.00000
|
|
31 12D+2 3.68090 0.00000 0.00000 0.00000 0.35076
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.35076 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.58456 0.00000
|
|
35 13F-1 -0.30027 0.00000 0.00000 0.00000 0.58456
|
|
36 13F+2 0.00000 -0.98093 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.98093 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 0.14741 0.00000
|
|
42 14F-1 1.06429 0.00000 0.00000 0.00000 -0.14741
|
|
43 14F+2 0.00000 0.60976 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.60976 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 -0.35426 0.00000 0.00000 0.00000 0.66716
|
|
48 2S 10.91888 0.00000 0.00000 0.00000 1.18709
|
|
49 3S 16.85511 0.00000 0.00000 0.00000 4.28715
|
|
50 4S 0.97054 0.00000 0.00000 0.00000 0.05195
|
|
51 5PX 0.00000 0.00000 0.00000 0.30048 0.00000
|
|
52 5PY -0.22865 0.00000 0.00000 0.00000 -0.16390
|
|
53 5PZ 0.00000 0.03682 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.75419 0.00000
|
|
55 6PY -3.48896 0.00000 0.00000 0.00000 0.37371
|
|
56 6PZ 0.00000 -0.92354 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.03058 0.00000
|
|
58 7PY -3.19986 0.00000 0.00000 0.00000 -0.72580
|
|
59 7PZ 0.00000 -0.11402 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.35239 0.00000 0.00000 0.00000 0.01335
|
|
61 8D+1 0.00000 0.00000 -0.44292 0.00000 0.00000
|
|
62 8D-1 0.00000 0.12883 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.05143 0.00000 0.00000 0.00000 -0.32106
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.11875 0.00000
|
|
65 9D 0 0.16630 0.00000 0.00000 0.00000 0.44976
|
|
66 9D+1 0.00000 0.00000 -0.18904 0.00000 0.00000
|
|
67 9D-1 0.00000 0.62541 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.21879 0.00000 0.00000 0.00000 0.55144
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.36944 0.00000
|
|
70 3 H 1S 0.17713 0.00000 0.00000 -0.57778 -0.33358
|
|
71 2S -5.45944 0.00000 0.00000 -1.02805 -0.59355
|
|
72 3S -8.42755 0.00000 0.00000 -3.71278 -2.14357
|
|
73 4S -0.48527 0.00000 0.00000 -0.04499 -0.02597
|
|
74 5PX 0.05421 0.00000 0.00000 0.19804 -0.05914
|
|
75 5PY -0.13476 0.00000 0.00000 0.05914 -0.26634
|
|
76 5PZ 0.00000 -0.01841 0.03189 0.00000 0.00000
|
|
77 6PX 1.28419 0.00000 0.00000 -0.09173 -0.48839
|
|
78 6PY -1.26468 0.00000 0.00000 0.48839 -0.47221
|
|
79 6PZ 0.00000 0.46177 -0.79981 0.00000 0.00000
|
|
80 7PX 0.87076 0.00000 0.00000 0.55200 0.30104
|
|
81 7PY -1.69166 0.00000 0.00000 -0.30104 -0.20439
|
|
82 7PZ 0.00000 0.05701 -0.09875 0.00000 0.00000
|
|
83 8D 0 0.17619 0.00000 0.00000 -0.01156 -0.00667
|
|
84 8D+1 0.00000 -0.24758 -0.01411 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.29999 -0.24758 0.00000 0.00000
|
|
86 8D+2 0.17258 0.00000 0.00000 -0.19044 0.00879
|
|
87 8D-2 0.12933 0.00000 0.00000 0.21111 0.19044
|
|
88 9D 0 -0.08315 0.00000 0.00000 -0.38951 -0.22488
|
|
89 9D+1 0.00000 -0.35267 0.42179 0.00000 0.00000
|
|
90 9D-1 0.00000 0.01457 -0.35267 0.00000 0.00000
|
|
91 9D+2 0.08146 0.00000 0.00000 0.07881 0.41494
|
|
92 9D-2 0.17335 0.00000 0.00000 -0.50594 -0.07881
|
|
93 4 H 1S 0.17713 0.00000 0.00000 0.57778 -0.33358
|
|
94 2S -5.45944 0.00000 0.00000 1.02805 -0.59355
|
|
95 3S -8.42755 0.00000 0.00000 3.71278 -2.14357
|
|
96 4S -0.48527 0.00000 0.00000 0.04499 -0.02597
|
|
97 5PX -0.05421 0.00000 0.00000 0.19804 0.05914
|
|
98 5PY -0.13476 0.00000 0.00000 -0.05914 -0.26634
|
|
99 5PZ 0.00000 -0.01841 -0.03189 0.00000 0.00000
|
|
100 6PX -1.28419 0.00000 0.00000 -0.09173 0.48839
|
|
101 6PY -1.26468 0.00000 0.00000 -0.48839 -0.47221
|
|
102 6PZ 0.00000 0.46177 0.79981 0.00000 0.00000
|
|
103 7PX -0.87076 0.00000 0.00000 0.55200 -0.30104
|
|
104 7PY -1.69166 0.00000 0.00000 0.30104 -0.20439
|
|
105 7PZ 0.00000 0.05701 0.09875 0.00000 0.00000
|
|
106 8D 0 0.17619 0.00000 0.00000 0.01156 -0.00667
|
|
107 8D+1 0.00000 0.24758 -0.01411 0.00000 0.00000
|
|
108 8D-1 0.00000 -0.29999 0.24758 0.00000 0.00000
|
|
109 8D+2 0.17258 0.00000 0.00000 0.19044 0.00879
|
|
110 8D-2 -0.12933 0.00000 0.00000 0.21111 -0.19044
|
|
111 9D 0 -0.08315 0.00000 0.00000 0.38951 -0.22488
|
|
112 9D+1 0.00000 0.35267 0.42179 0.00000 0.00000
|
|
113 9D-1 0.00000 0.01457 0.35267 0.00000 0.00000
|
|
114 9D+2 0.08146 0.00000 0.00000 -0.07881 0.41494
|
|
115 9D-2 -0.17335 0.00000 0.00000 -0.50594 0.07881
|
|
86 87 88 89 90
|
|
(A2')--V (A1')--V (A1')--V (A1")--V (E')--V
|
|
Eigenvalues -- 3.66630 3.69375 3.89249 3.90793 3.98852
|
|
1 1 C 1S 0.00000 0.00487 0.02231 0.00000 0.00000
|
|
2 2S 0.00000 -0.21589 -0.66785 0.00000 0.00000
|
|
3 3S 0.00000 -0.78876 -1.11727 0.00000 0.00000
|
|
4 4S 0.00000 16.75548 13.03299 0.00000 0.00000
|
|
5 5S 0.00000 1.83723 0.29182 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -1.16063
|
|
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 9.89313
|
|
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 5.49423
|
|
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 0.37274
|
|
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 0.72974 0.83282 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 -0.63375
|
|
23 11D 0 0.00000 -2.95648 -2.41985 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 -3.10743
|
|
28 12D 0 0.00000 -0.46343 -0.64784 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 0.66685
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.43524
|
|
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 0.94254 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.52354 0.50604 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 -0.31195
|
|
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 0.64996 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.55639 -2.43567 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -0.41389 0.14522 0.00000 0.00000
|
|
48 2S 0.00000 -4.07401 -4.18621 0.00000 0.00000
|
|
49 3S 0.00000 -3.64792 -1.94706 0.00000 0.00000
|
|
50 4S 0.00000 -0.13941 -0.00273 0.00000 0.00000
|
|
51 5PX -0.25748 0.00000 0.00000 0.00000 0.18009
|
|
52 5PY 0.00000 0.12401 0.38523 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 1.39615 0.00000 0.00000 0.00000 -0.25339
|
|
55 6PY 0.00000 0.58187 -0.18291 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.71250 0.00000 0.00000 0.00000 -0.66488
|
|
58 7PY 0.00000 0.59746 0.34586 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.41619 -0.24423 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.64871 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.05576 -0.01917 0.00000 0.00000
|
|
64 8D-2 0.15382 0.00000 0.00000 0.00000 0.13046
|
|
65 9D 0 0.00000 -0.47470 -0.30908 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.36618 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 -0.29981 -0.12752 0.00000 0.00000
|
|
69 9D-2 -0.82120 0.00000 0.00000 0.00000 0.06309
|
|
70 3 H 1S 0.00000 -0.41389 0.14522 0.00000 -0.12881
|
|
71 2S 0.00000 -4.07401 -4.18621 0.00000 -7.96698
|
|
72 3S 0.00000 -3.64792 -1.94706 0.00000 -6.78850
|
|
73 4S 0.00000 -0.13941 -0.00273 0.00000 -0.53296
|
|
74 5PX 0.12874 0.10739 0.33362 0.00000 -0.28127
|
|
75 5PY 0.22298 -0.06200 -0.19261 0.00000 0.26637
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX -0.69807 0.50391 -0.15840 0.00000 4.26446
|
|
78 6PY -1.20910 -0.29094 0.09145 0.00000 -2.60838
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX -0.35625 0.51742 0.29952 0.00000 2.10047
|
|
81 7PY -0.61704 -0.29873 -0.17293 0.00000 -1.59657
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.41619 -0.24423 0.00000 -0.02355
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.32435 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 -0.56180 0.00000
|
|
86 8D+2 -0.13321 -0.02788 0.00958 0.00000 -0.15602
|
|
87 8D-2 -0.07691 0.04829 -0.01660 0.00000 0.40069
|
|
88 9D 0 0.00000 -0.47470 -0.30908 0.00000 0.65417
|
|
89 9D+1 0.00000 0.00000 0.00000 0.18309 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.31712 0.00000
|
|
91 9D+2 0.71118 0.14991 0.06376 0.00000 -0.37954
|
|
92 9D-2 0.41060 -0.25964 -0.11043 0.00000 0.72047
|
|
93 4 H 1S 0.00000 -0.41389 0.14522 0.00000 0.12881
|
|
94 2S 0.00000 -4.07401 -4.18621 0.00000 7.96698
|
|
95 3S 0.00000 -3.64792 -1.94706 0.00000 6.78850
|
|
96 4S 0.00000 -0.13941 -0.00273 0.00000 0.53296
|
|
97 5PX 0.12874 -0.10739 -0.33362 0.00000 -0.28127
|
|
98 5PY -0.22298 -0.06200 -0.19261 0.00000 -0.26637
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.69807 -0.50391 0.15840 0.00000 4.26446
|
|
101 6PY 1.20910 -0.29094 0.09145 0.00000 2.60838
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.35625 -0.51742 -0.29952 0.00000 2.10047
|
|
104 7PY 0.61704 -0.29873 -0.17293 0.00000 1.59657
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.41619 -0.24423 0.00000 0.02355
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.32435 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.56180 0.00000
|
|
109 8D+2 0.13321 -0.02788 0.00958 0.00000 0.15602
|
|
110 8D-2 -0.07691 -0.04829 0.01660 0.00000 0.40069
|
|
111 9D 0 0.00000 -0.47470 -0.30908 0.00000 -0.65417
|
|
112 9D+1 0.00000 0.00000 0.00000 0.18309 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 -0.31712 0.00000
|
|
114 9D+2 -0.71118 0.14991 0.06376 0.00000 0.37954
|
|
115 9D-2 0.41060 0.25964 0.11043 0.00000 0.72047
|
|
91 92 93 94 95
|
|
(E')--V (E')--V (E')--V (A1')--V (E")--V
|
|
Eigenvalues -- 3.98852 4.21543 4.21543 4.35862 4.36774
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01082 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.66107 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.44192 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.06779 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.87876 0.00000
|
|
6 6PX 0.00000 0.22432 0.00000 0.00000 0.00000
|
|
7 6PY -1.16063 0.00000 0.22432 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.90129 0.00000 0.00000 0.00000
|
|
10 7PY 9.89313 0.00000 -0.90129 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -1.35778 0.00000 0.00000 0.00000
|
|
13 8PY 5.49423 0.00000 -1.35778 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.31653 0.00000 0.00000 0.00000
|
|
16 9PY 0.37274 0.00000 0.31653 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 0.23210 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 -0.47901
|
|
21 10D+2 -0.63375 0.00000 -0.33252 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.33252 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.77206 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 1.49871
|
|
26 11D+2 -3.10743 0.00000 1.85963 0.00000 0.00000
|
|
27 11D-2 0.00000 1.85963 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.61949 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 0.88296
|
|
31 12D+2 0.66685 0.00000 0.48639 0.00000 0.00000
|
|
32 12D-2 0.00000 0.48639 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.56005 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.43524 0.00000 -0.56005 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.69317
|
|
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 -0.51339 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.54858 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.31195 0.00000 0.54858 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.11902
|
|
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 -0.20060 0.00000
|
|
47 2 H 1S -0.14873 0.00000 -0.06981 -0.13680 0.00000
|
|
48 2S -9.19948 0.00000 2.29660 -1.37815 0.00000
|
|
49 3S -7.83868 0.00000 1.95827 -1.98734 0.00000
|
|
50 4S -0.61541 0.00000 -0.29072 -0.16083 0.00000
|
|
51 5PX 0.00000 0.13265 0.00000 0.00000 0.00000
|
|
52 5PY -0.43506 0.00000 -0.30768 -0.19657 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.40143
|
|
54 6PX 0.00000 -0.67505 0.00000 0.00000 0.00000
|
|
55 6PY 5.77041 0.00000 -0.23027 0.76262 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -1.41090
|
|
57 7PX 0.00000 -0.58525 0.00000 0.00000 0.00000
|
|
58 7PY 3.02225 0.00000 -0.56772 0.13057 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -1.03654
|
|
60 8D 0 -0.02719 0.00000 0.75387 -0.25497 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.08987
|
|
63 8D+2 0.49077 0.00000 -0.25564 0.59788 0.00000
|
|
64 8D-2 0.00000 -0.18971 0.00000 0.00000 0.00000
|
|
65 9D 0 0.75537 0.00000 -0.37286 0.14772 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.64785
|
|
68 9D+2 0.93959 0.00000 0.28168 -0.18724 0.00000
|
|
69 9D-2 0.00000 0.50266 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.07437 -0.06045 0.03490 -0.13680 0.00000
|
|
71 2S 4.59974 1.98891 -1.14830 -1.37815 0.00000
|
|
72 3S 3.91934 1.69591 -0.97914 -1.98734 0.00000
|
|
73 4S 0.30771 -0.25177 0.14536 -0.16083 0.00000
|
|
74 5PX 0.26637 -0.19760 0.19067 -0.17024 0.00000
|
|
75 5PY 0.02630 0.19067 0.02257 0.09829 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 -0.20071
|
|
77 6PX -2.60838 -0.34147 -0.19260 0.66045 0.00000
|
|
78 6PY 1.25256 -0.19260 -0.56386 -0.38131 0.00000
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.70545
|
|
80 7PX -1.59657 -0.57210 -0.00759 0.11308 0.00000
|
|
81 7PY 0.25690 -0.00759 -0.58087 -0.06529 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.51827
|
|
83 8D 0 0.01360 0.65287 -0.37694 -0.25497 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.30996
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.62674
|
|
86 8D+2 0.22054 0.02855 -0.20619 -0.29894 0.00000
|
|
87 8D-2 -0.15602 -0.23916 0.02855 0.51778 0.00000
|
|
88 9D 0 -0.37769 -0.32291 0.18643 0.14772 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.47548
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.17571
|
|
91 9D+2 0.28222 0.09569 0.44742 0.09362 0.00000
|
|
92 9D-2 -0.37954 0.33693 0.09569 -0.16216 0.00000
|
|
93 4 H 1S 0.07437 0.06045 0.03490 -0.13680 0.00000
|
|
94 2S 4.59974 -1.98891 -1.14830 -1.37815 0.00000
|
|
95 3S 3.91934 -1.69591 -0.97914 -1.98734 0.00000
|
|
96 4S 0.30771 0.25177 0.14536 -0.16083 0.00000
|
|
97 5PX -0.26637 -0.19760 -0.19067 0.17024 0.00000
|
|
98 5PY 0.02630 -0.19067 0.02257 0.09829 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 -0.20071
|
|
100 6PX 2.60838 -0.34147 0.19260 -0.66045 0.00000
|
|
101 6PY 1.25256 0.19260 -0.56386 -0.38131 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.70545
|
|
103 7PX 1.59657 -0.57210 0.00759 -0.11308 0.00000
|
|
104 7PY 0.25690 0.00759 -0.58087 -0.06529 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.51827
|
|
106 8D 0 0.01360 -0.65287 -0.37694 -0.25497 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 -0.30996
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.62674
|
|
109 8D+2 0.22054 -0.02855 -0.20619 -0.29894 0.00000
|
|
110 8D-2 0.15602 -0.23916 -0.02855 -0.51778 0.00000
|
|
111 9D 0 -0.37769 0.32291 0.18643 0.14772 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.47548
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 -0.17571
|
|
114 9D+2 0.28222 -0.09569 0.44742 0.09362 0.00000
|
|
115 9D-2 0.37954 0.33693 -0.09569 0.16216 0.00000
|
|
96 97 98 99 100
|
|
(E")--V (A2")--V (E")--V (E")--V (E')--V
|
|
Eigenvalues -- 4.36774 4.62948 4.78292 4.78292 4.84583
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.41269
|
|
8 6PZ 0.00000 -0.29821 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 -4.37244
|
|
11 7PZ 0.00000 1.95614 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 2.18224
|
|
14 8PZ 0.00000 2.19472 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 0.60974
|
|
17 9PZ 0.00000 0.01393 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.47901 0.00000 0.00000 -0.18634 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.18634 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.19531
|
|
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 1.49871 0.00000 0.00000 -2.14326 0.00000
|
|
25 11D-1 0.00000 0.00000 -2.14326 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 4.89343
|
|
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 0.88296 0.00000 0.00000 -0.07051 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.07051 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 1.31610
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.17821 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 0.62717
|
|
36 13F+2 0.00000 0.00000 -0.03491 0.00000 0.00000
|
|
37 13F-2 -0.69317 0.00000 0.00000 -0.03491 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 -0.77653 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 -0.34022
|
|
43 14F+2 0.00000 0.00000 1.29393 0.00000 0.00000
|
|
44 14F-2 -0.11902 0.00000 0.00000 1.29393 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 0.00000 0.00000 0.00000 0.30343
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 6.00851
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.24228
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.57786
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.06970
|
|
53 5PZ 0.00000 0.74108 -0.93581 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -3.04917
|
|
56 6PZ 0.00000 -1.48952 2.88129 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.16348
|
|
59 7PZ 0.00000 -0.50646 0.29905 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.13257
|
|
61 8D+1 0.80570 0.00000 0.00000 0.20186 0.00000
|
|
62 8D-1 0.00000 0.39350 -0.80157 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.18142
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00519
|
|
66 9D+1 -0.45023 0.00000 0.00000 -0.44644 0.00000
|
|
67 9D-1 0.00000 0.36305 -0.69271 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.58511
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.15172
|
|
71 2S 0.00000 0.00000 0.00000 0.00000 -3.00425
|
|
72 3S 0.00000 0.00000 0.00000 0.00000 -0.12114
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.28893
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.54568
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.87544
|
|
76 5PZ 0.34765 0.74108 0.46790 -0.81043 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.06480
|
|
78 6PY 0.00000 0.00000 0.00000 0.00000 -2.93693
|
|
79 6PZ -1.22188 -1.48952 -1.44064 2.49527 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 -0.69963
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 -1.37527
|
|
82 7PZ -0.89767 -0.50646 -0.14953 0.25899 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.06628
|
|
84 8D+1 0.26883 0.34078 0.43450 -0.55071 0.00000
|
|
85 8D-1 0.30996 -0.19675 -0.04900 0.43450 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00646
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.10101
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00259
|
|
89 9D+1 0.37333 0.31441 0.10664 -0.63114 0.00000
|
|
90 9D-1 -0.47548 -0.18152 -0.50801 0.10664 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.68945
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.73586
|
|
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.15172
|
|
94 2S 0.00000 0.00000 0.00000 0.00000 -3.00425
|
|
95 3S 0.00000 0.00000 0.00000 0.00000 -0.12114
|
|
96 4S 0.00000 0.00000 0.00000 0.00000 0.28893
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 -0.54568
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.87544
|
|
99 5PZ -0.34765 0.74108 0.46790 0.81043 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 -0.06480
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 -2.93693
|
|
102 6PZ 1.22188 -1.48952 -1.44064 -2.49527 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.69963
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 -1.37527
|
|
105 7PZ 0.89767 -0.50646 -0.14953 -0.25899 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.06628
|
|
107 8D+1 0.26883 -0.34078 -0.43450 -0.55071 0.00000
|
|
108 8D-1 -0.30996 -0.19675 -0.04900 -0.43450 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00646
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.10101
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00259
|
|
112 9D+1 0.37333 -0.31441 -0.10664 -0.63114 0.00000
|
|
113 9D-1 0.47548 -0.18152 -0.50801 -0.10664 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.68945
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.73586
|
|
101 102 103 104 105
|
|
(E')--V (A2')--V (A2")--V (E')--V (E')--V
|
|
Eigenvalues -- 4.84583 4.99962 5.03774 5.27601 5.27601
|
|
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 0.41269 0.00000 0.00000 -0.60642 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.60642
|
|
8 6PZ 0.00000 0.00000 -0.20170 0.00000 0.00000
|
|
9 7PX -4.37244 0.00000 0.00000 1.76494 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.76494
|
|
11 7PZ 0.00000 0.00000 1.64771 0.00000 0.00000
|
|
12 8PX 2.18224 0.00000 0.00000 2.02918 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 2.02918
|
|
14 8PZ 0.00000 0.00000 -0.69086 0.00000 0.00000
|
|
15 9PX 0.60974 0.00000 0.00000 0.09142 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.09142
|
|
17 9PZ 0.00000 0.00000 -0.06362 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 0.33121
|
|
22 10D-2 -0.19531 0.00000 0.00000 0.33121 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 1.16553
|
|
27 11D-2 4.89343 0.00000 0.00000 1.16553 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 -0.40263
|
|
32 12D-2 1.31610 0.00000 0.00000 -0.40263 0.00000
|
|
33 13F 0 0.00000 0.00000 -1.17788 0.00000 0.00000
|
|
34 13F+1 0.62717 0.00000 0.00000 -0.66547 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.66547
|
|
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 0.74083 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 0.15314 0.00000 0.00000
|
|
41 14F+1 -0.34022 0.00000 0.00000 -0.13588 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.13588
|
|
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 3.89249 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 0.00000 0.00000 0.00000 -0.40403
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00689
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -1.69301
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.06713
|
|
51 5PX 1.19049 -0.70378 0.00000 0.21923 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.56324
|
|
53 5PZ 0.00000 0.00000 -0.37363 0.00000 0.00000
|
|
54 6PX -2.89952 3.93451 0.00000 -1.66582 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.69358
|
|
56 6PZ 0.00000 0.00000 -0.39646 0.00000 0.00000
|
|
57 7PX -1.77920 0.64473 0.00000 -0.06015 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.19566
|
|
59 7PZ 0.00000 0.00000 0.23219 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.14302
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.81855 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.51748
|
|
64 8D-2 0.05186 -0.75164 0.00000 0.94241 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.17604
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.00675 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.12383
|
|
69 9D-2 1.11430 -0.64947 0.00000 0.39807 0.00000
|
|
70 3 H 1S 0.26278 0.00000 0.00000 -0.34990 0.20201
|
|
71 2S 5.20352 0.00000 0.00000 0.00597 -0.00345
|
|
72 3S 0.20982 0.00000 0.00000 -1.46619 0.84651
|
|
73 4S -0.50044 0.00000 0.00000 -0.05814 0.03357
|
|
74 5PX 0.24534 0.35189 0.00000 0.47724 -0.14896
|
|
75 5PY 0.54568 0.60949 0.00000 -0.14896 0.30524
|
|
76 5PZ 0.00000 0.00000 -0.37363 0.00000 0.00000
|
|
77 6PX -3.01176 -1.96726 0.00000 -0.93664 -0.42099
|
|
78 6PY 0.06480 -3.40739 0.00000 -0.42099 -1.42276
|
|
79 6PZ 0.00000 0.00000 -0.39646 0.00000 0.00000
|
|
80 7PX -0.56741 -0.32236 0.00000 0.13171 -0.11077
|
|
81 7PY -0.69963 -0.55835 0.00000 -0.11077 0.00380
|
|
82 7PZ 0.00000 0.00000 0.23219 0.00000 0.00000
|
|
83 8D 0 -0.11481 0.00000 0.00000 0.12386 -0.07151
|
|
84 8D+1 0.00000 0.00000 0.70889 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 -0.40927 0.00000 0.00000
|
|
86 8D+2 0.10101 0.65094 0.00000 0.63215 0.57744
|
|
87 8D-2 -0.12310 0.37582 0.00000 -0.15251 0.63215
|
|
88 9D 0 0.00449 0.00000 0.00000 -0.15245 0.08802
|
|
89 9D+1 0.00000 0.00000 -0.00585 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00338 0.00000 0.00000
|
|
91 9D+2 0.73586 0.56245 0.00000 0.22599 0.26759
|
|
92 9D-2 -0.16026 0.32473 0.00000 0.00665 0.22599
|
|
93 4 H 1S -0.26278 0.00000 0.00000 0.34990 0.20201
|
|
94 2S -5.20352 0.00000 0.00000 -0.00597 -0.00345
|
|
95 3S -0.20982 0.00000 0.00000 1.46619 0.84651
|
|
96 4S 0.50044 0.00000 0.00000 0.05814 0.03357
|
|
97 5PX 0.24534 0.35189 0.00000 0.47724 0.14896
|
|
98 5PY -0.54568 -0.60949 0.00000 0.14896 0.30524
|
|
99 5PZ 0.00000 0.00000 -0.37363 0.00000 0.00000
|
|
100 6PX -3.01176 -1.96726 0.00000 -0.93664 0.42099
|
|
101 6PY -0.06480 3.40739 0.00000 0.42099 -1.42276
|
|
102 6PZ 0.00000 0.00000 -0.39646 0.00000 0.00000
|
|
103 7PX -0.56741 -0.32236 0.00000 0.13171 0.11077
|
|
104 7PY 0.69963 0.55835 0.00000 0.11077 0.00380
|
|
105 7PZ 0.00000 0.00000 0.23219 0.00000 0.00000
|
|
106 8D 0 0.11481 0.00000 0.00000 -0.12386 -0.07151
|
|
107 8D+1 0.00000 0.00000 -0.70889 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 -0.40927 0.00000 0.00000
|
|
109 8D+2 -0.10101 -0.65094 0.00000 -0.63215 0.57744
|
|
110 8D-2 -0.12310 0.37582 0.00000 -0.15251 -0.63215
|
|
111 9D 0 -0.00449 0.00000 0.00000 0.15245 0.08802
|
|
112 9D+1 0.00000 0.00000 0.00585 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00338 0.00000 0.00000
|
|
114 9D+2 -0.73586 -0.56245 0.00000 -0.22599 0.26759
|
|
115 9D-2 -0.16026 0.32473 0.00000 0.00665 -0.22599
|
|
106 107 108 109 110
|
|
(E")--V (E")--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 5.35790 5.35790 5.41730 5.41730 5.56870
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.35679
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.77567
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.47694
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.64121
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.37165
|
|
6 6PX 0.00000 0.00000 0.36904 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.36904 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 4.45467 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -4.45467 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.04566 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -3.04566 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.27729 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.27729 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 1.01735
|
|
19 10D+1 -0.77436 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.77436 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.04621 0.00000
|
|
22 10D-2 0.00000 0.00000 0.04621 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.67756
|
|
24 11D+1 -0.21920 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.21920 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.60790 0.00000
|
|
27 11D-2 0.00000 0.00000 0.60790 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.10185
|
|
29 12D+1 0.15962 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.15962 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.16119 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.16119 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.16575 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.16575 0.00000
|
|
36 13F+2 0.00000 1.11954 0.00000 0.00000 0.00000
|
|
37 13F-2 1.11954 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 0.47036
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.26659 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.26659 0.00000
|
|
43 14F+2 0.00000 -0.41286 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.41286 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 -1.33524
|
|
47 2 H 1S 0.00000 0.00000 0.00000 -0.85001 -0.06854
|
|
48 2S 0.00000 0.00000 0.00000 4.10682 -0.44466
|
|
49 3S 0.00000 0.00000 0.00000 5.06526 -1.29763
|
|
50 4S 0.00000 0.00000 0.00000 0.38065 -0.05293
|
|
51 5PX 0.00000 0.00000 -0.01920 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.56724 -0.61257
|
|
53 5PZ 0.00000 0.67950 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 -1.18042 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -3.31580 -0.30723
|
|
56 6PZ 0.00000 -0.03558 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.01315 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -1.63651 0.60356
|
|
59 7PZ 0.00000 -0.33711 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 -0.50583 -0.41061
|
|
61 8D+1 -0.29437 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.97819 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 -0.71516 -0.62015
|
|
64 8D-2 0.00000 0.00000 0.78131 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 -0.48827 -0.06468
|
|
66 9D+1 0.24742 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.26545 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 -0.50592 0.36494
|
|
69 9D-2 0.00000 0.00000 0.12353 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.73613 0.42501 -0.06854
|
|
71 2S 0.00000 0.00000 -3.55661 -2.05341 -0.44466
|
|
72 3S 0.00000 0.00000 -4.38664 -2.53263 -1.29763
|
|
73 4S 0.00000 0.00000 -0.32965 -0.19033 -0.05293
|
|
74 5PX 0.00000 0.00000 -0.43023 -0.23731 -0.53050
|
|
75 5PY 0.00000 0.00000 0.23731 0.15621 0.30629
|
|
76 5PZ 0.58846 -0.33975 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 2.19175 1.94692 -0.26606
|
|
78 6PY 0.00000 0.00000 -1.94692 0.05637 0.15361
|
|
79 6PZ -0.03081 0.01779 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 1.22410 0.71433 0.52270
|
|
81 7PY 0.00000 0.00000 -0.71433 -0.39927 -0.30178
|
|
82 7PZ -0.29194 0.16855 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.43806 0.25292 -0.41061
|
|
84 8D+1 -0.80724 0.29610 0.00000 0.00000 0.00000
|
|
85 8D-1 0.29610 -0.46533 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.02865 -0.76477 0.31007
|
|
87 8D-2 0.00000 0.00000 0.73169 -0.02865 -0.53706
|
|
88 9D 0 0.00000 0.00000 0.42286 0.24414 -0.06468
|
|
89 9D+1 0.26094 -0.00781 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00781 0.25193 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 -0.16558 -0.21913 -0.18247
|
|
92 9D-2 0.00000 0.00000 0.41033 0.16558 0.31605
|
|
93 4 H 1S 0.00000 0.00000 -0.73613 0.42501 -0.06854
|
|
94 2S 0.00000 0.00000 3.55661 -2.05341 -0.44466
|
|
95 3S 0.00000 0.00000 4.38664 -2.53263 -1.29763
|
|
96 4S 0.00000 0.00000 0.32965 -0.19033 -0.05293
|
|
97 5PX 0.00000 0.00000 -0.43023 0.23731 0.53050
|
|
98 5PY 0.00000 0.00000 -0.23731 0.15621 0.30629
|
|
99 5PZ -0.58846 -0.33975 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 2.19175 -1.94692 0.26606
|
|
101 6PY 0.00000 0.00000 1.94692 0.05637 0.15361
|
|
102 6PZ 0.03081 0.01779 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 1.22410 -0.71433 -0.52270
|
|
104 7PY 0.00000 0.00000 0.71433 -0.39927 -0.30178
|
|
105 7PZ 0.29194 0.16855 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 -0.43806 0.25292 -0.41061
|
|
107 8D+1 -0.80724 -0.29610 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.29610 -0.46533 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 -0.02865 -0.76477 0.31007
|
|
110 8D-2 0.00000 0.00000 0.73169 0.02865 0.53706
|
|
111 9D 0 0.00000 0.00000 -0.42286 0.24414 -0.06468
|
|
112 9D+1 0.26094 0.00781 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00781 0.25193 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.16558 -0.21913 -0.18247
|
|
115 9D-2 0.00000 0.00000 0.41033 -0.16558 -0.31605
|
|
111 112 113 114 115
|
|
(A1')--V (E')--V (E')--V (A2')--V (A1')--V
|
|
Eigenvalues -- 6.34464 6.46704 6.46704 6.66988 16.52736
|
|
1 1 C 1S 0.07394 0.00000 0.00000 0.00000 2.71259
|
|
2 2S 1.21719 0.00000 0.00000 0.00000 14.38882
|
|
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4 4S -0.28426 0.00000 0.00000 0.00000 14.17752
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5 5S 0.64960 0.00000 0.00000 0.00000 1.79004
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46 14F-3 0.64738 0.00000 0.00000 0.00000 0.26004
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47 2 H 1S 1.12434 0.00000 0.00785 0.00000 0.15886
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48 2S 0.32467 0.00000 13.89720 0.00000 -6.31735
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49 3S -0.68292 0.00000 13.05297 0.00000 -3.80597
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50 4S -0.08457 0.00000 0.53604 0.00000 -0.20093
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51 5PX 0.00000 -0.02581 0.00000 0.73005 0.00000
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54 6PX 0.00000 0.28986 0.00000 1.52756 0.00000
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95 3S -0.68292 11.30420 -6.52648 0.00000 -3.80597
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96 4S -0.08457 0.46423 -0.26802 0.00000 -0.20093
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102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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115 9D-2 -0.33563 0.54850 -0.39803 0.03636 -0.42368
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Alpha Density Matrix:
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1 2 3 4 5
|
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1 1 C 1S 0.99068
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2 2S -0.08713 0.20179
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3 3S 0.02375 0.04242 0.01077
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4 4S -0.06433 0.17870 0.03813 0.15842
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5 5S -0.00202 0.01046 0.00231 0.00930 0.00055
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00455 -0.00693 -0.00139 -0.00612 -0.00036
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47 2 H 1S -0.01639 0.04148 0.00879 0.03675 0.00215
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48 2S -0.01239 0.03278 0.00697 0.02905 0.00170
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49 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
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50 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00202 -0.00425 -0.00088 -0.00376 -0.00022
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00024 0.00141 0.00034 0.00126 0.00008
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY -0.00217 0.00762 0.00165 0.00676 0.00040
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60 8D 0 0.00031 -0.00040 -0.00008 -0.00035 -0.00002
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72 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
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73 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
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74 5PX 0.00175 -0.00368 -0.00077 -0.00325 -0.00019
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78 6PY -0.00012 -0.00071 -0.00017 -0.00063 -0.00004
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80 7PX -0.00188 0.00660 0.00143 0.00586 0.00034
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81 7PY 0.00109 -0.00381 -0.00083 -0.00338 -0.00020
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86 8D+2 -0.00028 0.00026 0.00005 0.00023 0.00001
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87 8D-2 0.00048 -0.00046 -0.00008 -0.00040 -0.00002
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88 9D 0 0.00040 0.00016 0.00005 0.00015 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 0.00000 0.00000 0.00000 0.00000
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91 9D+2 0.00037 -0.00090 -0.00019 -0.00080 -0.00005
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|
92 9D-2 -0.00064 0.00156 0.00033 0.00139 0.00008
|
|
93 4 H 1S -0.01639 0.04148 0.00879 0.03675 0.00215
|
|
94 2S -0.01239 0.03278 0.00697 0.02905 0.00170
|
|
95 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
|
|
96 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
|
|
97 5PX -0.00175 0.00368 0.00077 0.00325 0.00019
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|
98 5PY -0.00101 0.00212 0.00044 0.00188 0.00011
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 6PX -0.00021 -0.00123 -0.00029 -0.00110 -0.00007
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|
101 6PY -0.00012 -0.00071 -0.00017 -0.00063 -0.00004
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|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 7PX 0.00188 -0.00660 -0.00143 -0.00586 -0.00034
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104 7PY 0.00109 -0.00381 -0.00083 -0.00338 -0.00020
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105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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106 8D 0 0.00031 -0.00040 -0.00008 -0.00035 -0.00002
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107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 8D+2 -0.00028 0.00026 0.00005 0.00023 0.00001
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|
110 8D-2 -0.00048 0.00046 0.00008 0.00040 0.00002
|
|
111 9D 0 0.00040 0.00016 0.00005 0.00015 0.00001
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112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 9D+2 0.00037 -0.00090 -0.00019 -0.00080 -0.00005
|
|
115 9D-2 0.00064 -0.00156 -0.00033 -0.00139 -0.00008
|
|
6 7 8 9 10
|
|
6 6PX 0.05686
|
|
7 6PY 0.00000 0.05686
|
|
8 6PZ 0.00000 0.00000 0.09921
|
|
9 7PX 0.07559 0.00000 0.00000 0.10048
|
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10 7PY 0.00000 0.07559 0.00000 0.00000 0.10048
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11 7PZ 0.00000 0.00000 0.13949 0.00000 0.00000
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12 8PX 0.06174 0.00000 0.00000 0.08207 0.00000
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13 8PY 0.00000 0.06174 0.00000 0.00000 0.08207
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14 8PZ 0.00000 0.00000 0.11143 0.00000 0.00000
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15 9PX 0.00286 0.00000 0.00000 0.00381 0.00000
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16 9PY 0.00000 0.00286 0.00000 0.00000 0.00381
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17 9PZ 0.00000 0.00000 0.01142 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00414 0.00000 0.00000 -0.00550
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22 10D-2 -0.00414 0.00000 0.00000 -0.00550 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 -0.01119 0.00000 0.00000 -0.01488
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27 11D-2 -0.01119 0.00000 0.00000 -0.01488 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 -0.01041 0.00000 0.00000 -0.01384
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32 12D-2 -0.01041 0.00000 0.00000 -0.01384 0.00000
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33 13F 0 0.00000 0.00000 0.00079 0.00000 0.00000
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34 13F+1 -0.00074 0.00000 0.00000 -0.00099 0.00000
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35 13F-1 0.00000 -0.00074 0.00000 0.00000 -0.00099
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 -0.00126 0.00000 0.00000 -0.00168
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.04027 0.00000 0.00000 0.05353
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48 2S 0.00000 0.04788 0.00000 0.00000 0.06364
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114 9D+2 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00001
|
|
87 8D-2 0.00000 0.00001
|
|
88 9D 0 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
90 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
93 4 H 1S 0.00024 0.00026 -0.00003 0.00000 0.00000
|
|
94 2S 0.00026 0.00035 -0.00004 0.00000 0.00000
|
|
95 3S -0.00013 -0.00019 0.00002 0.00000 0.00000
|
|
96 4S -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
97 5PX 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00001
|
|
100 6PX 0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
101 6PY -0.00003 0.00001 -0.00001 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 -0.00008 0.00005
|
|
103 7PX -0.00003 -0.00007 0.00001 0.00000 0.00000
|
|
104 7PY -0.00006 -0.00002 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00002
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
108 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
109 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
113 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
114 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
115 9D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 9D+2 0.00002
|
|
92 9D-2 0.00000 0.00002
|
|
93 4 H 1S 0.00040 0.00038 0.03705
|
|
94 2S 0.00055 0.00032 0.04065 0.04564
|
|
95 3S -0.00029 -0.00015 -0.02026 -0.02292 0.01155
|
|
96 4S -0.00003 -0.00001 -0.00180 -0.00205 0.00104
|
|
97 5PX 0.00003 0.00004 0.00280 0.00303 -0.00150
|
|
98 5PY 0.00001 0.00001 0.00162 0.00175 -0.00087
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.00001 0.00001 -0.00094 -0.00101 0.00051
|
|
101 6PY -0.00001 -0.00004 -0.00054 -0.00059 0.00029
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.00010 -0.00004 -0.00755 -0.00844 0.00423
|
|
104 7PY -0.00006 -0.00008 -0.00436 -0.00487 0.00244
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 -0.00031 -0.00033 0.00016
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00001 0.00027 0.00030 -0.00015
|
|
110 8D-2 0.00001 0.00000 0.00047 0.00052 -0.00026
|
|
111 9D 0 0.00000 0.00000 0.00015 0.00017 -0.00009
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 -0.00043 -0.00044 0.00021
|
|
115 9D-2 0.00000 -0.00002 -0.00074 -0.00076 0.00037
|
|
96 97 98 99 100
|
|
96 4S 0.00009
|
|
97 5PX -0.00013 0.00022
|
|
98 5PY -0.00008 0.00011 0.00009
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00007
|
|
100 6PX 0.00004 -0.00006 -0.00007 0.00000 0.00008
|
|
101 6PY 0.00003 -0.00007 0.00002 0.00000 -0.00007
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
103 7PX 0.00038 -0.00055 -0.00036 0.00000 0.00025
|
|
104 7PY 0.00022 -0.00036 -0.00013 0.00000 0.00001
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
106 8D 0 0.00001 -0.00002 -0.00001 0.00000 0.00001
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
109 8D+2 -0.00001 0.00002 0.00000 0.00000 0.00001
|
|
110 8D-2 -0.00002 0.00003 0.00002 0.00000 -0.00002
|
|
111 9D 0 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
114 9D+2 0.00002 -0.00003 -0.00003 0.00000 0.00003
|
|
115 9D-2 0.00003 -0.00006 -0.00003 0.00000 0.00001
|
|
101 102 103 104 105
|
|
101 6PY 0.00016
|
|
102 6PZ 0.00000 0.00065
|
|
103 7PX 0.00001 0.00000 0.00163
|
|
104 7PY 0.00024 0.00000 0.00079 0.00072
|
|
105 7PZ 0.00000 0.00023 0.00000 0.00000 0.00008
|
|
106 8D 0 0.00000 0.00000 0.00006 0.00004 0.00000
|
|
107 8D+1 0.00000 0.00008 0.00000 0.00000 0.00003
|
|
108 8D-1 0.00000 0.00005 0.00000 0.00000 0.00002
|
|
109 8D+2 -0.00003 0.00000 -0.00004 -0.00006 0.00000
|
|
110 8D-2 0.00001 0.00000 -0.00011 -0.00004 0.00000
|
|
111 9D 0 0.00000 0.00000 -0.00003 -0.00002 0.00000
|
|
112 9D+1 0.00000 0.00008 0.00000 0.00000 0.00003
|
|
113 9D-1 0.00000 0.00005 0.00000 0.00000 0.00002
|
|
114 9D+2 -0.00003 0.00000 0.00011 0.00000 0.00000
|
|
115 9D-2 0.00003 0.00000 0.00013 0.00011 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00000
|
|
107 8D+1 0.00000 0.00001
|
|
108 8D-1 0.00000 0.00001 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
115 9D-2 0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00000
|
|
112 9D+1 0.00000 0.00001
|
|
113 9D-1 0.00000 0.00001 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00002
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99068
|
|
2 2S -0.08713 0.20179
|
|
3 3S 0.02375 0.04242 0.01077
|
|
4 4S -0.06433 0.17870 0.03813 0.15842
|
|
5 5S -0.00202 0.01046 0.00231 0.00930 0.00055
|
|
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 0.00132 -0.00525 -0.00115 -0.00467 -0.00027
|
|
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 0.00575 -0.01363 -0.00287 -0.01207 -0.00071
|
|
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 0.00053 -0.00178 -0.00038 -0.00158 -0.00009
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00018 -0.00284 -0.00064 -0.00252 -0.00015
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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 0.00455 -0.00693 -0.00139 -0.00612 -0.00036
|
|
47 2 H 1S -0.01639 0.04148 0.00879 0.03675 0.00215
|
|
48 2S -0.01239 0.03278 0.00697 0.02905 0.00170
|
|
49 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
|
|
50 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00202 -0.00425 -0.00088 -0.00376 -0.00022
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00024 0.00141 0.00034 0.00126 0.00008
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00217 0.00762 0.00165 0.00676 0.00040
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00031 -0.00040 -0.00008 -0.00035 -0.00002
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00055 -0.00053 -0.00010 -0.00046 -0.00003
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00040 0.00016 0.00005 0.00015 0.00001
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.00074 0.00181 0.00038 0.00160 0.00009
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.01639 0.04148 0.00879 0.03675 0.00215
|
|
71 2S -0.01239 0.03278 0.00697 0.02905 0.00170
|
|
72 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
|
|
73 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
|
|
74 5PX 0.00175 -0.00368 -0.00077 -0.00325 -0.00019
|
|
75 5PY -0.00101 0.00212 0.00044 0.00188 0.00011
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00021 0.00123 0.00029 0.00110 0.00007
|
|
78 6PY -0.00012 -0.00071 -0.00017 -0.00063 -0.00004
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX -0.00188 0.00660 0.00143 0.00586 0.00034
|
|
81 7PY 0.00109 -0.00381 -0.00083 -0.00338 -0.00020
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00031 -0.00040 -0.00008 -0.00035 -0.00002
|
|
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 -0.00028 0.00026 0.00005 0.00023 0.00001
|
|
87 8D-2 0.00048 -0.00046 -0.00008 -0.00040 -0.00002
|
|
88 9D 0 0.00040 0.00016 0.00005 0.00015 0.00001
|
|
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 0.00037 -0.00090 -0.00019 -0.00080 -0.00005
|
|
92 9D-2 -0.00064 0.00156 0.00033 0.00139 0.00008
|
|
93 4 H 1S -0.01639 0.04148 0.00879 0.03675 0.00215
|
|
94 2S -0.01239 0.03278 0.00697 0.02905 0.00170
|
|
95 3S 0.00282 -0.01426 -0.00314 -0.01267 -0.00075
|
|
96 4S 0.00018 -0.00102 -0.00023 -0.00091 -0.00005
|
|
97 5PX -0.00175 0.00368 0.00077 0.00325 0.00019
|
|
98 5PY -0.00101 0.00212 0.00044 0.00188 0.00011
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.00021 -0.00123 -0.00029 -0.00110 -0.00007
|
|
101 6PY -0.00012 -0.00071 -0.00017 -0.00063 -0.00004
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00188 -0.00660 -0.00143 -0.00586 -0.00034
|
|
104 7PY 0.00109 -0.00381 -0.00083 -0.00338 -0.00020
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00031 -0.00040 -0.00008 -0.00035 -0.00002
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 -0.00028 0.00026 0.00005 0.00023 0.00001
|
|
110 8D-2 -0.00048 0.00046 0.00008 0.00040 0.00002
|
|
111 9D 0 0.00040 0.00016 0.00005 0.00015 0.00001
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00037 -0.00090 -0.00019 -0.00080 -0.00005
|
|
115 9D-2 0.00064 -0.00156 -0.00033 -0.00139 -0.00008
|
|
6 7 8 9 10
|
|
6 6PX 0.05686
|
|
7 6PY 0.00000 0.05686
|
|
8 6PZ 0.00000 0.00000 0.00000
|
|
9 7PX 0.07559 0.00000 0.00000 0.10048
|
|
10 7PY 0.00000 0.07559 0.00000 0.00000 0.10048
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.06174 0.00000 0.00000 0.08207 0.00000
|
|
13 8PY 0.00000 0.06174 0.00000 0.00000 0.08207
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00286 0.00000 0.00000 0.00381 0.00000
|
|
16 9PY 0.00000 0.00286 0.00000 0.00000 0.00381
|
|
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 -0.00414 0.00000 0.00000 -0.00550
|
|
22 10D-2 -0.00414 0.00000 0.00000 -0.00550 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 -0.01119 0.00000 0.00000 -0.01488
|
|
27 11D-2 -0.01119 0.00000 0.00000 -0.01488 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 -0.01041 0.00000 0.00000 -0.01384
|
|
32 12D-2 -0.01041 0.00000 0.00000 -0.01384 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00074 0.00000 0.00000 -0.00099 0.00000
|
|
35 13F-1 0.00000 -0.00074 0.00000 0.00000 -0.00099
|
|
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 -0.00126 0.00000 0.00000 -0.00168 0.00000
|
|
42 14F-1 0.00000 -0.00126 0.00000 0.00000 -0.00168
|
|
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 0.04027 0.00000 0.00000 0.05353
|
|
48 2S 0.00000 0.04788 0.00000 0.00000 0.06364
|
|
49 3S 0.00000 -0.02447 0.00000 0.00000 -0.03252
|
|
50 4S 0.00000 -0.00224 0.00000 0.00000 -0.00297
|
|
51 5PX 0.00107 0.00000 0.00000 0.00142 0.00000
|
|
52 5PY 0.00000 -0.00333 0.00000 0.00000 -0.00443
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00341 0.00000 0.00000 0.00453 0.00000
|
|
55 6PY 0.00000 0.00112 0.00000 0.00000 0.00148
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00390 0.00000 0.00000 0.00518 0.00000
|
|
58 7PY 0.00000 0.01010 0.00000 0.00000 0.01343
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.00032 0.00000 0.00000 -0.00042
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
109 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
115 9D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 9D+2 0.00002
|
|
92 9D-2 0.00000 0.00002
|
|
93 4 H 1S 0.00040 0.00038 0.03705
|
|
94 2S 0.00055 0.00032 0.04065 0.04564
|
|
95 3S -0.00029 -0.00015 -0.02026 -0.02292 0.01155
|
|
96 4S -0.00003 -0.00001 -0.00180 -0.00205 0.00104
|
|
97 5PX 0.00003 0.00004 0.00280 0.00303 -0.00150
|
|
98 5PY 0.00001 0.00001 0.00162 0.00175 -0.00087
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.00001 0.00001 -0.00094 -0.00101 0.00051
|
|
101 6PY -0.00001 -0.00004 -0.00054 -0.00059 0.00029
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX -0.00010 -0.00004 -0.00755 -0.00844 0.00423
|
|
104 7PY -0.00006 -0.00008 -0.00436 -0.00487 0.00244
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 -0.00031 -0.00033 0.00016
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00001 0.00027 0.00030 -0.00015
|
|
110 8D-2 0.00001 0.00000 0.00047 0.00052 -0.00026
|
|
111 9D 0 0.00000 0.00000 0.00015 0.00017 -0.00009
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 -0.00043 -0.00044 0.00021
|
|
115 9D-2 0.00000 -0.00002 -0.00074 -0.00076 0.00037
|
|
96 97 98 99 100
|
|
96 4S 0.00009
|
|
97 5PX -0.00013 0.00022
|
|
98 5PY -0.00008 0.00011 0.00009
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00004 -0.00006 -0.00007 0.00000 0.00008
|
|
101 6PY 0.00003 -0.00007 0.00002 0.00000 -0.00007
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00038 -0.00055 -0.00036 0.00000 0.00025
|
|
104 7PY 0.00022 -0.00036 -0.00013 0.00000 0.00001
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00001 -0.00002 -0.00001 0.00000 0.00001
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 -0.00001 0.00002 0.00000 0.00000 0.00001
|
|
110 8D-2 -0.00002 0.00003 0.00002 0.00000 -0.00002
|
|
111 9D 0 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00002 -0.00003 -0.00003 0.00000 0.00003
|
|
115 9D-2 0.00003 -0.00006 -0.00003 0.00000 0.00001
|
|
101 102 103 104 105
|
|
101 6PY 0.00016
|
|
102 6PZ 0.00000 0.00000
|
|
103 7PX 0.00001 0.00000 0.00163
|
|
104 7PY 0.00024 0.00000 0.00079 0.00072
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00006 0.00004 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 -0.00003 0.00000 -0.00004 -0.00006 0.00000
|
|
110 8D-2 0.00001 0.00000 -0.00011 -0.00004 0.00000
|
|
111 9D 0 0.00000 0.00000 -0.00003 -0.00002 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 -0.00003 0.00000 0.00011 0.00000 0.00000
|
|
115 9D-2 0.00003 0.00000 0.00013 0.00011 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00000
|
|
107 8D+1 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
115 9D-2 0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00000
|
|
112 9D+1 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00002
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98136
|
|
2 2S -0.01801 0.40358
|
|
3 3S 0.02456 0.06491 0.02155
|
|
4 4S -0.01898 0.29838 0.04086 0.31684
|
|
5 5S -0.00027 0.01050 0.00126 0.01514 0.00110
|
|
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 -0.00033 0.01997 0.00186 0.01941 0.00076
|
|
48 2S -0.00194 0.03255 0.00425 0.03381 0.00151
|
|
49 3S 0.00047 -0.01574 -0.00201 -0.01978 -0.00115
|
|
50 4S 0.00001 -0.00066 -0.00008 -0.00106 -0.00009
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00010 0.00189 0.00032 0.00077 0.00001
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.00008 -0.00156 -0.00034 -0.00086 -0.00002
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00046 -0.00846 -0.00124 -0.00768 -0.00024
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.00003 0.00006 0.00002 0.00001 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00010 0.00014 0.00005 0.00003 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00008 -0.00007 -0.00003 -0.00003 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00024 -0.00131 -0.00032 -0.00050 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.00033 0.01997 0.00186 0.01941 0.00076
|
|
71 2S -0.00194 0.03255 0.00425 0.03381 0.00151
|
|
72 3S 0.00047 -0.01574 -0.00201 -0.01978 -0.00115
|
|
73 4S 0.00001 -0.00066 -0.00008 -0.00106 -0.00009
|
|
74 5PX -0.00008 0.00142 0.00024 0.00058 0.00001
|
|
75 5PY -0.00003 0.00047 0.00008 0.00019 0.00000
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX -0.00006 -0.00117 -0.00025 -0.00065 -0.00001
|
|
78 6PY -0.00002 -0.00039 -0.00008 -0.00022 0.00000
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.00034 -0.00635 -0.00093 -0.00576 -0.00018
|
|
81 7PY 0.00011 -0.00212 -0.00031 -0.00192 -0.00006
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 -0.00003 0.00006 0.00002 0.00001 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 -0.00002 0.00004 0.00001 0.00001 0.00000
|
|
87 8D-2 -0.00007 0.00011 0.00004 0.00002 0.00000
|
|
88 9D 0 -0.00008 -0.00007 -0.00003 -0.00003 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 0.00006 -0.00033 -0.00008 -0.00013 0.00000
|
|
92 9D-2 0.00018 -0.00098 -0.00024 -0.00038 0.00000
|
|
93 4 H 1S -0.00033 0.01997 0.00186 0.01941 0.00076
|
|
94 2S -0.00194 0.03255 0.00425 0.03381 0.00151
|
|
95 3S 0.00047 -0.01574 -0.00201 -0.01978 -0.00115
|
|
96 4S 0.00001 -0.00066 -0.00008 -0.00106 -0.00009
|
|
97 5PX -0.00008 0.00142 0.00024 0.00058 0.00001
|
|
98 5PY -0.00003 0.00047 0.00008 0.00019 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX -0.00006 -0.00117 -0.00025 -0.00065 -0.00001
|
|
101 6PY -0.00002 -0.00039 -0.00008 -0.00022 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00034 -0.00635 -0.00093 -0.00576 -0.00018
|
|
104 7PY 0.00011 -0.00212 -0.00031 -0.00192 -0.00006
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 -0.00003 0.00006 0.00002 0.00001 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 -0.00002 0.00004 0.00001 0.00001 0.00000
|
|
110 8D-2 -0.00007 0.00011 0.00004 0.00002 0.00000
|
|
111 9D 0 -0.00008 -0.00007 -0.00003 -0.00003 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00006 -0.00033 -0.00008 -0.00013 0.00000
|
|
115 9D-2 0.00018 -0.00098 -0.00024 -0.00038 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.11373
|
|
7 6PY 0.00000 0.11373
|
|
8 6PZ 0.00000 0.00000 0.09921
|
|
9 7PX 0.09246 0.00000 0.00000 0.20096
|
|
10 7PY 0.00000 0.09246 0.00000 0.00000 0.20096
|
|
11 7PZ 0.00000 0.00000 0.08531 0.00000 0.00000
|
|
12 8PX 0.02740 0.00000 0.00000 0.11070 0.00000
|
|
13 8PY 0.00000 0.02740 0.00000 0.00000 0.11070
|
|
14 8PZ 0.00000 0.00000 0.02473 0.00000 0.00000
|
|
15 9PX 0.00032 0.00000 0.00000 0.00178 0.00000
|
|
16 9PY 0.00000 0.00032 0.00000 0.00000 0.00178
|
|
17 9PZ 0.00000 0.00000 0.00065 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 0.01159 0.00000 0.00000 0.04597
|
|
48 2S 0.00000 0.02055 0.00000 0.00000 0.07063
|
|
49 3S 0.00000 -0.00403 0.00000 0.00000 -0.01832
|
|
50 4S 0.00000 -0.00005 0.00000 0.00000 -0.00028
|
|
51 5PX 0.00012 0.00000 0.00000 0.00049 0.00000
|
|
52 5PY 0.00000 0.00171 0.00000 0.00000 0.00232
|
|
53 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
54 6PX 0.00121 0.00000 0.00000 0.00406 0.00000
|
|
55 6PY 0.00000 -0.00059 0.00000 0.00000 -0.00081
|
|
56 6PZ 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
57 7PX 0.00098 0.00000 0.00000 0.00444 0.00000
|
|
58 7PY 0.00000 0.00054 0.00000 0.00000 0.00377
|
|
59 7PZ 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00010 0.00000 0.00000 0.00002
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00033 0.00000 0.00000 0.00007
|
|
64 8D-2 0.00021 0.00000 0.00000 0.00037 0.00000
|
|
65 9D 0 0.00000 0.00001 0.00000 0.00000 0.00006
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00006 0.00000 0.00000 0.00043
|
|
69 9D-2 0.00055 0.00000 0.00000 0.00145 0.00000
|
|
70 3 H 1S 0.00869 0.00290 0.00000 0.03448 0.01149
|
|
71 2S 0.01541 0.00514 0.00000 0.05297 0.01766
|
|
72 3S -0.00302 -0.00101 0.00000 -0.01374 -0.00458
|
|
73 4S -0.00004 -0.00001 0.00000 -0.00021 -0.00007
|
|
74 5PX 0.00079 0.00052 0.00000 0.00091 0.00096
|
|
75 5PY 0.00052 0.00000 0.00000 0.00096 -0.00001
|
|
76 5PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
77 6PX -0.00052 0.00038 0.00000 -0.00042 0.00082
|
|
78 6PY 0.00038 0.00038 0.00000 0.00082 0.00202
|
|
79 6PZ 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
80 7PX 0.00088 -0.00023 0.00000 0.00483 -0.00089
|
|
81 7PY -0.00023 0.00110 0.00000 -0.00089 0.00517
|
|
82 7PZ 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
83 8D 0 0.00007 0.00002 0.00000 0.00002 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00024 0.00000 -0.00001 0.00030
|
|
87 8D-2 0.00030 0.00000 0.00000 0.00015 -0.00001
|
|
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|
|
106 8D 0 0.00001
|
|
107 8D+1 0.00000 0.00001
|
|
108 8D-1 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00000
|
|
112 9D+1 0.00000 0.00001
|
|
113 9D-1 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00003
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96426 0.98213 0.98213 0.00000
|
|
2 2S 0.83981 0.41990 0.41990 0.00000
|
|
3 3S 0.16059 0.08029 0.08029 0.00000
|
|
4 4S 0.72459 0.36229 0.36229 0.00000
|
|
5 5S 0.03004 0.01502 0.01502 0.00000
|
|
6 6PX 0.28382 0.14191 0.14191 0.00000
|
|
7 6PY 0.28382 0.14191 0.14191 0.00000
|
|
8 6PZ 0.21740 0.21740 0.00000 0.21740
|
|
9 7PX 0.57792 0.28896 0.28896 0.00000
|
|
10 7PY 0.57792 0.28896 0.28896 0.00000
|
|
11 7PZ 0.41720 0.41720 0.00000 0.41720
|
|
12 8PX 0.40367 0.20184 0.20184 0.00000
|
|
13 8PY 0.40367 0.20184 0.20184 0.00000
|
|
14 8PZ 0.28660 0.28660 0.00000 0.28660
|
|
15 9PX 0.00878 0.00439 0.00439 0.00000
|
|
16 9PY 0.00878 0.00439 0.00439 0.00000
|
|
17 9PZ 0.01523 0.01523 0.00000 0.01523
|
|
18 10D 0 0.00199 0.00099 0.00099 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00476 0.00238 0.00238 0.00000
|
|
22 10D-2 0.00476 0.00238 0.00238 0.00000
|
|
23 11D 0 0.00927 0.00463 0.00463 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.02492 0.01246 0.01246 0.00000
|
|
27 11D-2 0.02492 0.01246 0.01246 0.00000
|
|
28 12D 0 0.00072 0.00036 0.00036 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.01557 0.00779 0.00779 0.00000
|
|
32 12D-2 0.01557 0.00779 0.00779 0.00000
|
|
33 13F 0 -0.00004 -0.00004 0.00000 -0.00004
|
|
34 13F+1 0.00055 0.00027 0.00027 0.00000
|
|
35 13F-1 0.00055 0.00027 0.00027 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 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 0.00148 0.00074 0.00074 0.00000
|
|
40 14F 0 -0.00010 -0.00010 0.00000 -0.00010
|
|
41 14F+1 0.00112 0.00056 0.00056 0.00000
|
|
42 14F-1 0.00112 0.00056 0.00056 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00401 0.00200 0.00200 0.00000
|
|
47 2 H 1S 0.26407 0.13204 0.13204 0.00000
|
|
48 2S 0.36221 0.18111 0.18111 0.00000
|
|
49 3S -0.12220 -0.06110 -0.06110 0.00000
|
|
50 4S -0.00355 -0.00177 -0.00177 0.00000
|
|
51 5PX 0.00088 0.00044 0.00044 0.00000
|
|
52 5PY 0.00718 0.00359 0.00359 0.00000
|
|
53 5PZ 0.00139 0.00139 0.00000 0.00139
|
|
54 6PX 0.00895 0.00447 0.00447 0.00000
|
|
55 6PY -0.00347 -0.00174 -0.00174 0.00000
|
|
56 6PZ 0.01191 0.01191 0.00000 0.01191
|
|
57 7PX 0.01501 0.00750 0.00750 0.00000
|
|
58 7PY 0.00706 0.00353 0.00353 0.00000
|
|
59 7PZ 0.00514 0.00514 0.00000 0.00514
|
|
60 8D 0 0.00016 0.00008 0.00008 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00079 0.00079 0.00000 0.00079
|
|
63 8D+2 0.00047 0.00024 0.00024 0.00000
|
|
64 8D-2 0.00069 0.00035 0.00035 0.00000
|
|
65 9D 0 -0.00002 -0.00001 -0.00001 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00199 0.00199 0.00000 0.00199
|
|
68 9D+2 -0.00100 -0.00050 -0.00050 0.00000
|
|
69 9D-2 0.00388 0.00194 0.00194 0.00000
|
|
70 3 H 1S 0.26407 0.13204 0.13204 0.00000
|
|
71 2S 0.36221 0.18111 0.18111 0.00000
|
|
72 3S -0.12220 -0.06110 -0.06110 0.00000
|
|
73 4S -0.00355 -0.00177 -0.00177 0.00000
|
|
74 5PX 0.00561 0.00280 0.00280 0.00000
|
|
75 5PY 0.00245 0.00123 0.00123 0.00000
|
|
76 5PZ 0.00139 0.00139 0.00000 0.00139
|
|
77 6PX -0.00037 -0.00018 -0.00018 0.00000
|
|
78 6PY 0.00584 0.00292 0.00292 0.00000
|
|
79 6PZ 0.01191 0.01191 0.00000 0.01191
|
|
80 7PX 0.00905 0.00453 0.00453 0.00000
|
|
81 7PY 0.01302 0.00651 0.00651 0.00000
|
|
82 7PZ 0.00514 0.00514 0.00000 0.00514
|
|
83 8D 0 0.00016 0.00008 0.00008 0.00000
|
|
84 8D+1 0.00059 0.00059 0.00000 0.00059
|
|
85 8D-1 0.00020 0.00020 0.00000 0.00020
|
|
86 8D+2 0.00064 0.00032 0.00032 0.00000
|
|
87 8D-2 0.00053 0.00026 0.00026 0.00000
|
|
88 9D 0 -0.00002 -0.00001 -0.00001 0.00000
|
|
89 9D+1 0.00149 0.00149 0.00000 0.00149
|
|
90 9D-1 0.00050 0.00050 0.00000 0.00050
|
|
91 9D+2 0.00266 0.00133 0.00133 0.00000
|
|
92 9D-2 0.00022 0.00011 0.00011 0.00000
|
|
93 4 H 1S 0.26407 0.13204 0.13204 0.00000
|
|
94 2S 0.36221 0.18111 0.18111 0.00000
|
|
95 3S -0.12220 -0.06110 -0.06110 0.00000
|
|
96 4S -0.00355 -0.00177 -0.00177 0.00000
|
|
97 5PX 0.00561 0.00280 0.00280 0.00000
|
|
98 5PY 0.00245 0.00123 0.00123 0.00000
|
|
99 5PZ 0.00139 0.00139 0.00000 0.00139
|
|
100 6PX -0.00037 -0.00018 -0.00018 0.00000
|
|
101 6PY 0.00584 0.00292 0.00292 0.00000
|
|
102 6PZ 0.01191 0.01191 0.00000 0.01191
|
|
103 7PX 0.00905 0.00453 0.00453 0.00000
|
|
104 7PY 0.01302 0.00651 0.00651 0.00000
|
|
105 7PZ 0.00514 0.00514 0.00000 0.00514
|
|
106 8D 0 0.00016 0.00008 0.00008 0.00000
|
|
107 8D+1 0.00059 0.00059 0.00000 0.00059
|
|
108 8D-1 0.00020 0.00020 0.00000 0.00020
|
|
109 8D+2 0.00064 0.00032 0.00032 0.00000
|
|
110 8D-2 0.00053 0.00026 0.00026 0.00000
|
|
111 9D 0 -0.00002 -0.00001 -0.00001 0.00000
|
|
112 9D+1 0.00149 0.00149 0.00000 0.00149
|
|
113 9D-1 0.00050 0.00050 0.00000 0.00050
|
|
114 9D+2 0.00266 0.00133 0.00133 0.00000
|
|
115 9D-2 0.00022 0.00011 0.00011 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 6.319909 0.331788 0.331788 0.331788
|
|
2 H 0.331788 0.207635 0.011076 0.011076
|
|
3 H 0.331788 0.011076 0.207635 0.011076
|
|
4 H 0.331788 0.011076 0.011076 0.207635
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.878567 0.019245 0.019245 0.019245
|
|
2 H 0.019245 0.001388 0.000300 0.000300
|
|
3 H 0.019245 0.000300 0.001388 0.000300
|
|
4 H 0.019245 0.000300 0.000300 0.001388
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -1.315274 0.936302
|
|
2 H 0.438425 0.021233
|
|
3 H 0.438425 0.021233
|
|
4 H 0.438425 0.021233
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 30.0420
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.2192 YY= -7.2192 ZZ= -9.1210
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6340 YY= 0.6340 ZZ= -1.2679
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9144 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -0.9144 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.6892 YYYY= -14.6892 ZZZZ= -11.6579 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.8964 XXZZ= -4.8300 YYZZ= -4.8300
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.656591225709D+00 E-N=-1.110379045379D+02 KE= 3.950221410035D+01
|
|
Symmetry A1 KE= 3.648520002775D+01
|
|
Symmetry A2 KE= 3.310640097969D-19
|
|
Symmetry B1 KE= 1.938547749576D+00
|
|
Symmetry B2 KE= 1.078466323027D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1')--O -11.235579 16.021898
|
|
2 (A1')--O -0.940484 1.251428
|
|
3 (E')--O -0.584014 0.969274
|
|
4 (E')--O -0.584014 0.969274
|
|
5 (A2")--O -0.374025 1.078466
|
|
6 (A1')--V 0.030620 0.059150
|
|
7 (E')--V 0.048066 0.059080
|
|
8 (E')--V 0.048066 0.059080
|
|
9 (A2")--V 0.094003 0.144449
|
|
10 (E')--V 0.130861 0.157669
|
|
11 (E')--V 0.130861 0.157669
|
|
12 (A1')--V 0.141408 0.274755
|
|
13 (E')--V 0.219195 0.335358
|
|
14 (E')--V 0.219195 0.335358
|
|
15 (A1')--V 0.233853 0.353788
|
|
16 (E")--V 0.268250 0.301963
|
|
17 (E")--V 0.268250 0.301963
|
|
18 (A2")--V 0.329681 0.443854
|
|
19 (E')--V 0.336438 0.411607
|
|
20 (E')--V 0.336438 0.411607
|
|
21 (A2')--V 0.342166 0.352369
|
|
22 (A1')--V 0.369581 0.431358
|
|
23 (A1')--V 0.396393 0.740683
|
|
24 (E")--V 0.399917 0.415207
|
|
25 (E")--V 0.399917 0.415207
|
|
26 (E')--V 0.415739 0.487615
|
|
27 (E')--V 0.415739 0.487615
|
|
28 (E')--V 0.460051 0.756796
|
|
29 (E')--V 0.460051 0.756796
|
|
30 (A2")--V 0.618014 1.058104
|
|
31 (A1')--V 0.635256 1.078555
|
|
32 (E')--V 0.729017 0.897504
|
|
33 (E')--V 0.729017 0.897504
|
|
34 (E')--V 0.837441 1.418173
|
|
35 (E')--V 0.837441 1.418173
|
|
36 (E")--V 0.840232 0.997046
|
|
37 (E")--V 0.840232 0.997046
|
|
38 (A2')--V 0.854073 0.926742
|
|
39 (A1')--V 0.893452 1.532193
|
|
40 (A1')--V 0.953605 1.035975
|
|
41 (E')--V 0.997420 1.208730
|
|
42 (E')--V 0.997420 1.208730
|
|
43 (A2")--V 0.997804 1.078588
|
|
44 (E")--V 1.006648 1.070673
|
|
45 (E")--V 1.006648 1.070673
|
|
46 (E')--V 1.066936 1.170951
|
|
47 (E')--V 1.066936 1.170951
|
|
48 (A1")--V 1.083105 1.114582
|
|
49 (A1')--V 1.110220 1.269335
|
|
50 (E')--V 1.130760 1.190375
|
|
51 (E')--V 1.130760 1.190375
|
|
52 (E")--V 1.143862 1.312108
|
|
53 (E")--V 1.143862 1.312108
|
|
54 (A2")--V 1.306398 1.397915
|
|
55 (E')--V 1.420921 1.522574
|
|
56 (E')--V 1.420921 1.522574
|
|
57 (A1')--V 1.571276 1.840731
|
|
58 (A2')--V 1.599961 1.750593
|
|
59 (E')--V 1.604891 2.052336
|
|
60 (E')--V 1.604891 2.052336
|
|
61 (A2")--V 1.614324 2.339304
|
|
62 (E")--V 1.632907 1.709493
|
|
63 (E")--V 1.632907 1.709493
|
|
64 (A1')--V 1.727700 2.088140
|
|
65 (E')--V 1.933576 2.689181
|
|
66 (E')--V 1.933576 2.689181
|
|
67 (A2')--V 2.048779 2.145641
|
|
68 (E")--V 2.059703 2.221316
|
|
69 (E")--V 2.059703 2.221316
|
|
70 (E')--V 2.175762 2.424658
|
|
71 (E')--V 2.175762 2.424658
|
|
72 (A1')--V 2.236597 3.859758
|
|
73 (A2")--V 2.935794 5.039821
|
|
74 (E')--V 2.965713 3.886594
|
|
75 (E')--V 2.965713 3.886594
|
|
76 (A1')--V 3.188745 4.278738
|
|
77 (E")--V 3.225718 4.077369
|
|
78 (E")--V 3.225718 4.077369
|
|
79 (A2")--V 3.531602 4.420905
|
|
80 (E')--V 3.594087 5.041349
|
|
81 (E')--V 3.594087 5.041349
|
|
82 (E")--V 3.596807 4.090786
|
|
83 (E")--V 3.596807 4.090786
|
|
84 (E')--V 3.657703 4.382906
|
|
85 (E')--V 3.657703 4.382906
|
|
86 (A2')--V 3.666301 4.188412
|
|
87 (A1')--V 3.693752 4.353999
|
|
88 (A1')--V 3.892493 4.708600
|
|
89 (A1")--V 3.907929 4.178327
|
|
90 (E')--V 3.988518 5.727022
|
|
91 (E')--V 3.988518 5.727022
|
|
92 (E')--V 4.215428 4.618990
|
|
93 (E')--V 4.215428 4.618990
|
|
94 (A1')--V 4.358617 4.805720
|
|
95 (E")--V 4.367745 4.816540
|
|
96 (E")--V 4.367745 4.816540
|
|
97 (A2")--V 4.629484 5.156248
|
|
98 (E")--V 4.782921 5.198327
|
|
99 (E")--V 4.782921 5.198327
|
|
100 (E')--V 4.845826 5.540661
|
|
101 (E')--V 4.845826 5.540661
|
|
102 (A2')--V 4.999624 5.399018
|
|
103 (A2")--V 5.037742 5.465080
|
|
104 (E')--V 5.276014 5.889951
|
|
105 (E')--V 5.276014 5.889951
|
|
106 (E")--V 5.357904 5.997387
|
|
107 (E")--V 5.357904 5.997387
|
|
108 (E')--V 5.417300 6.188717
|
|
109 (E')--V 5.417300 6.188717
|
|
110 (A1')--V 5.568701 8.135229
|
|
111 (A1')--V 6.344642 7.537167
|
|
112 (E')--V 6.467043 7.391312
|
|
113 (E')--V 6.467043 7.391312
|
|
114 (A2')--V 6.669883 7.249365
|
|
115 (A1')--V 16.527363 38.138775
|
|
Total kinetic energy from orbitals= 4.058068042338D+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
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.546740 -0.546740 1.093480
|
|
2 Atom -0.065313 0.061038 0.004275
|
|
3 Atom 0.029450 -0.033725 0.004275
|
|
4 Atom 0.029450 -0.033725 0.004275
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom -0.054712 0.000000 0.000000
|
|
4 Atom 0.054712 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.5467 -73.367 -26.179 -24.473 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.5467 -73.367 -26.179 -24.473 0.0000 1.0000 0.0000
|
|
Bcc 1.0935 146.735 52.359 48.945 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0653 -34.848 -12.435 -11.624 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000
|
|
Bcc 0.0610 32.567 11.621 10.863 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.0653 -34.848 -12.435 -11.624 0.5000 0.8660 0.0000
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3 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000
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Bcc 0.0610 32.567 11.621 10.863 0.8660 -0.5000 0.0000
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Baa -0.0653 -34.848 -12.435 -11.624 -0.5000 0.8660 0.0000
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4 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000
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Bcc 0.0610 32.567 11.621 10.863 0.8660 0.5000 0.0000
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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 22:25:55 2019, MaxMem= 13421772800 cpu: 9.9
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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\C1H3(2)\LOOS\04-Apr-2
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019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.0813
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0823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES6
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4L-G09RevD.01\State=2-A2"\HF=-39.5733264\MP2=-39.7387079\MP3=-39.75671
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92\PUHF=-39.5733264\PMP2-0=-39.7387079\MP4SDQ=-39.7583422\CCSD=-39.758
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5658\CCSD(T)=-39.7636359\RMSD=1.054e-09\PG=D03H [O(C1),3C2(H1)]\\@
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NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY
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-- ALFRED E. SMITH
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Job cpu time: 0 days 2 hours 27 minutes 57.5 seconds.
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File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Thu Apr 4 22:25:55 2019.
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