11067 lines
750 KiB
Plaintext
11067 lines
750 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH4.inp
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Output=CH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-119834.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119835.
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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 23:13:54 2019, MaxMem= 13421772800 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 RCH
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H 1 RCH 2 109.47122
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H 1 RCH 2 109.47122 3 109.47122 1
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H 1 RCH 2 109.47122 3 109.47122 -1
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Variables:
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RCH 1.09185
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5 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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5 tetrahedral angles replaced.
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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 5
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IAtWgt= 12 1 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 23:13:55 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 1.091854
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3 1 0 1.029410 0.000000 -0.363951
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4 1 0 -0.514705 0.891495 -0.363951
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5 1 0 -0.514705 -0.891495 -0.363951
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 H 1.091854 0.000000
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3 H 1.091854 1.782990 0.000000
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4 H 1.091854 1.782990 1.782990 0.000000
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5 H 1.091854 1.782990 1.782990 1.782990 0.000000
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Stoichiometry CH4
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Framework group TD[O(C),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 NOp 4
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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 0.630382 0.630382 0.630382
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3 1 0 -0.630382 -0.630382 0.630382
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4 1 0 0.630382 -0.630382 -0.630382
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5 1 0 -0.630382 0.630382 -0.630382
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---------------------------------------------------------------------
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Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
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Leave Link 202 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.6
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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 74 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 1.191249925884 1.191249925884 1.191249925884
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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 1.191249925884 1.191249925884 1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 1.191249925884 1.191249925884 1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 1.191249925884 1.191249925884 1.191249925884
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 1.191249925884 1.191249925884 1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 1.191249925884 1.191249925884 1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 1.191249925884 1.191249925884 1.191249925884
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 1.191249925884 1.191249925884 1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 1.191249925884 1.191249925884 1.191249925884
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 -1.191249925884 -1.191249925884 1.191249925884
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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 -1.191249925884 -1.191249925884 1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 -1.191249925884 -1.191249925884 1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 -1.191249925884 -1.191249925884 1.191249925884
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 -1.191249925884 -1.191249925884 1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 -1.191249925884 -1.191249925884 1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 -1.191249925884 -1.191249925884 1.191249925884
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 -1.191249925884 -1.191249925884 1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 -1.191249925884 -1.191249925884 1.191249925884
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 33 S 3 bf 93 - 93 1.191249925884 -1.191249925884 -1.191249925884
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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 1.191249925884 -1.191249925884 -1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 35 S 1 bf 95 - 95 1.191249925884 -1.191249925884 -1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 36 S 1 bf 96 - 96 1.191249925884 -1.191249925884 -1.191249925884
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 37 P 1 bf 97 - 99 1.191249925884 -1.191249925884 -1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 38 P 1 bf 100 - 102 1.191249925884 -1.191249925884 -1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 39 P 1 bf 103 - 105 1.191249925884 -1.191249925884 -1.191249925884
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 40 D 1 bf 106 - 110 1.191249925884 -1.191249925884 -1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 41 D 1 bf 111 - 115 1.191249925884 -1.191249925884 -1.191249925884
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0.2470000000D+00 0.1000000000D+01
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Atom H5 Shell 42 S 3 bf 116 - 116 -1.191249925884 1.191249925884 -1.191249925884
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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 H5 Shell 43 S 1 bf 117 - 117 -1.191249925884 1.191249925884 -1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H5 Shell 44 S 1 bf 118 - 118 -1.191249925884 1.191249925884 -1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H5 Shell 45 S 1 bf 119 - 119 -1.191249925884 1.191249925884 -1.191249925884
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0.2526000000D-01 0.1000000000D+01
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Atom H5 Shell 46 P 1 bf 120 - 122 -1.191249925884 1.191249925884 -1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H5 Shell 47 P 1 bf 123 - 125 -1.191249925884 1.191249925884 -1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H5 Shell 48 P 1 bf 126 - 128 -1.191249925884 1.191249925884 -1.191249925884
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0.1020000000D+00 0.1000000000D+01
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Atom H5 Shell 49 D 1 bf 129 - 133 -1.191249925884 1.191249925884 -1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H5 Shell 50 D 1 bf 134 - 138 -1.191249925884 1.191249925884 -1.191249925884
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0.2470000000D+00 0.1000000000D+01
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There are 41 symmetry adapted cartesian basis functions of A symmetry.
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There are 38 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 38 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 symmetry adapted cartesian basis functions of B3 symmetry.
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There are 36 symmetry adapted basis functions of A symmetry.
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There are 34 symmetry adapted basis functions of B1 symmetry.
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There are 34 symmetry adapted basis functions of B2 symmetry.
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There are 34 symmetry adapted basis functions of B3 symmetry.
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138 basis functions, 180 primitive gaussians, 155 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 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 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2
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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= 138 RedAO= T EigKep= 7.09D-05 NBF= 36 34 34 34
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NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 34 34
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Leave Link 302 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 5.7
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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 23:13:55 2019, MaxMem= 13421772800 cpu: 0.8
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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
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -40.3961975318667
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
|
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E)
|
|
(E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2)
|
|
(T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
|
|
(A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E)
|
|
(T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 6.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=57622523.
|
|
IVT= 97049 IEndB= 97049 NGot= 13421772800 MDV= 13398643756
|
|
LenX= 13398643756 LenY= 13398619290
|
|
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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -40.0763742916498
|
|
DIIS: error= 5.96D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -40.0763742916498 IErMin= 1 ErrMin= 5.96D-02
|
|
ErrMax= 5.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01
|
|
IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.63D-03 MaxDP=6.09D-02 OVMax= 1.50D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -40.1910647746784 Delta-E= -0.114690483029 Rises=F Damp=F
|
|
DIIS: error= 2.58D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -40.1910647746784 IErMin= 2 ErrMin= 2.58D-02
|
|
ErrMax= 2.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.77D-01
|
|
IDIUse=3 WtCom= 7.42D-01 WtEn= 2.58D-01
|
|
Coeff-Com: 0.237D+00 0.763D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.176D+00 0.824D+00
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
|
RMSDP=7.52D-04 MaxDP=2.96D-02 DE=-1.15D-01 OVMax= 4.95D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -40.2127228133841 Delta-E= -0.021658038706 Rises=F Damp=F
|
|
DIIS: error= 3.95D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -40.2127228133841 IErMin= 3 ErrMin= 3.95D-03
|
|
ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 2.49D-02
|
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02
|
|
Coeff-Com: -0.280D-01 0.872D-01 0.941D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.268D-01 0.838D-01 0.943D+00
|
|
Gap= 0.574 Goal= None Shift= 0.000
|
|
RMSDP=9.14D-05 MaxDP=2.38D-03 DE=-2.17D-02 OVMax= 8.46D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -40.2134337752674 Delta-E= -0.000710961883 Rises=F Damp=F
|
|
DIIS: error= 5.55D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -40.2134337752674 IErMin= 4 ErrMin= 5.55D-04
|
|
ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.72D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03
|
|
Coeff-Com: 0.724D-02-0.401D-01-0.308D+00 0.134D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.720D-02-0.399D-01-0.307D+00 0.134D+01
|
|
Gap= 0.575 Goal= None Shift= 0.000
|
|
RMSDP=2.57D-05 MaxDP=5.26D-04 DE=-7.11D-04 OVMax= 1.71D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -40.2134491870431 Delta-E= -0.000015411776 Rises=F Damp=F
|
|
DIIS: error= 6.51D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -40.2134491870431 IErMin= 5 ErrMin= 6.51D-05
|
|
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.27D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01
|
|
Coeff: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01
|
|
Gap= 0.575 Goal= None Shift= 0.000
|
|
RMSDP=4.93D-06 MaxDP=1.08D-04 DE=-1.54D-05 OVMax= 2.54D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -40.2134494687625 Delta-E= -0.000000281719 Rises=F Damp=F
|
|
DIIS: error= 3.37D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -40.2134494687625 IErMin= 6 ErrMin= 3.37D-06
|
|
ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 1.14D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01
|
|
Coeff: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01
|
|
Gap= 0.575 Goal= None Shift= 0.000
|
|
RMSDP=2.60D-07 MaxDP=6.65D-06 DE=-2.82D-07 OVMax= 1.60D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -40.2134494699118 Delta-E= -0.000000001149 Rises=F Damp=F
|
|
DIIS: error= 2.09D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -40.2134494699118 IErMin= 7 ErrMin= 2.09D-07
|
|
ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.58D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.575 Goal= None Shift= 0.000
|
|
RMSDP=5.33D-08 MaxDP=7.39D-07 DE=-1.15D-09 OVMax= 1.01D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -40.2134494699177 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 1.19D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -40.2134494699177 IErMin= 8 ErrMin= 1.19D-08
|
|
ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 2.20D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01
|
|
Coeff-Com: -0.146D+00 0.113D+01
|
|
Coeff: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01
|
|
Coeff: -0.146D+00 0.113D+01
|
|
Gap= 0.575 Goal= None Shift= 0.000
|
|
RMSDP=9.32D-09 MaxDP=1.78D-07 DE=-5.87D-12 OVMax= 7.32D-08
|
|
|
|
SCF Done: E(ROHF) = -40.2134494699 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.93D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.013790423584D+01 PE=-1.198261325144D+02 EE= 2.606220563072D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 23:13:57 2019, MaxMem= 13421772800 cpu: 39.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.89D-04
|
|
Largest core mixing into a valence orbital is 2.68D-05
|
|
Largest valence mixing into a core orbital is 1.89D-04
|
|
Largest core mixing into a valence orbital is 2.68D-05
|
|
Range of M.O.s used for correlation: 2 138
|
|
NBasis= 138 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 137 NOA= 4 NOB= 4 NVA= 133 NVB= 133
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.57637509D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.57637509D+02
|
|
|
|
Singles contribution to E2= -0.1900146898D-15
|
|
Leave Link 801 at Thu Apr 4 23:13:58 2019, MaxMem= 13421772800 cpu: 9.9
|
|
(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= 13421075745
|
|
LASXX= 1252303 LTotXX= 1252303 LenRXX= 2533288
|
|
LTotAB= 1280985 MaxLAS= 2475864 LenRXY= 0
|
|
NonZer= 3785591 LenScr= 5963776 LnRSAI= 2475864
|
|
LnScr1= 4325376 LExtra= 0 Total= 15298304
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421075745
|
|
LASXX= 1252303 LTotXX= 1252303 LenRXX= 2459844
|
|
LTotAB= 1207541 MaxLAS= 2475864 LenRXY= 0
|
|
NonZer= 3712147 LenScr= 5963776 LnRSAI= 2475864
|
|
LnScr1= 4325376 LExtra= 0 Total= 15224860
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6197892720D-02 E2= -0.1830475086D-01
|
|
alpha-beta T2 = 0.4959822702D-01 E2= -0.1643184213D+00
|
|
beta-beta T2 = 0.6197892720D-02 E2= -0.1830475086D-01
|
|
ANorm= 0.1030530937D+01
|
|
E2 = -0.2009279230D+00 EUMP2 = -0.40414377392904D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.40213449470D+02 E(PMP2)= -0.40414377393D+02
|
|
Leave Link 804 at Thu Apr 4 23:13:59 2019, MaxMem= 13421772800 cpu: 29.7
|
|
(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=57528128.
|
|
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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.22186175D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.2432547D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1969466627
|
|
E3= -0.18124434D-01 EROMP3= -0.40432501827D+02
|
|
E4(SDQ)= -0.18303275D-02 ROMP4(SDQ)= -0.40434332154D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19686618 E(Corr)= -40.410315652
|
|
NORM(A)= 0.10291210D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8727840D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2000058842
|
|
DE(Corr)= -0.21460698 E(CORR)= -40.428056448 Delta=-1.77D-02
|
|
NORM(A)= 0.10301720D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6380248D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2122829648
|
|
DE(Corr)= -0.21542227 E(CORR)= -40.428871743 Delta=-8.15D-04
|
|
NORM(A)= 0.10350880D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.2025477D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2202882417
|
|
DE(Corr)= -0.21849725 E(CORR)= -40.431946722 Delta=-3.07D-03
|
|
NORM(A)= 0.10390590D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.0667939D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2214576924
|
|
DE(Corr)= -0.22073091 E(CORR)= -40.434180377 Delta=-2.23D-03
|
|
NORM(A)= 0.10396873D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.4142382D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2208936711
|
|
DE(Corr)= -0.22104086 E(CORR)= -40.434490331 Delta=-3.10D-04
|
|
NORM(A)= 0.10394004D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4241150D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2208962533
|
|
DE(Corr)= -0.22089518 E(CORR)= -40.434344653 Delta= 1.46D-04
|
|
NORM(A)= 0.10394026D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.0020791D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2208963063
|
|
DE(Corr)= -0.22089659 E(CORR)= -40.434346057 Delta=-1.40D-06
|
|
NORM(A)= 0.10394020D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8045292D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2208961571
|
|
DE(Corr)= -0.22089616 E(CORR)= -40.434345631 Delta= 4.26D-07
|
|
NORM(A)= 0.10394019D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.3169275D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2208961687
|
|
DE(Corr)= -0.22089616 E(CORR)= -40.434345633 Delta=-1.81D-09
|
|
NORM(A)= 0.10394019D+01
|
|
CI/CC converged in 10 iterations to DelEn=-1.81D-09 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05
|
|
Largest amplitude= 1.39D-02
|
|
Time for triples= 17832.98 seconds.
|
|
T4(CCSD)= -0.67731082D-02
|
|
T5(CCSD)= 0.19796823D-03
|
|
CCSD(T)= -0.40440920773D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 23:27:18 2019, MaxMem= 13421772800 cpu: 18451.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2)
|
|
(T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
|
|
(A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E)
|
|
(T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
|
(T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403
|
|
Alpha virt. eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391
|
|
Alpha virt. eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285
|
|
Alpha virt. eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985
|
|
Alpha virt. eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379
|
|
Alpha virt. eigenvalues -- 0.39209 0.39209 0.39209 0.40115 0.46223
|
|
Alpha virt. eigenvalues -- 0.46223 0.46223 0.50007 0.50007 0.67705
|
|
Alpha virt. eigenvalues -- 0.67705 0.67705 0.79431 0.83118 0.83118
|
|
Alpha virt. eigenvalues -- 0.83118 0.89238 0.89238 0.89238 0.96825
|
|
Alpha virt. eigenvalues -- 0.96825 0.96825 0.97098 0.97098 0.97967
|
|
Alpha virt. eigenvalues -- 1.06985 1.06985 1.06985 1.08539 1.08539
|
|
Alpha virt. eigenvalues -- 1.08539 1.11807 1.11807 1.21441 1.21441
|
|
Alpha virt. eigenvalues -- 1.21441 1.26288 1.26288 1.31593 1.58935
|
|
Alpha virt. eigenvalues -- 1.58935 1.58935 1.61755 1.61755 1.61755
|
|
Alpha virt. eigenvalues -- 1.63026 1.72898 1.72898 1.72898 1.86224
|
|
Alpha virt. eigenvalues -- 1.86224 1.86224 1.92696 1.92696 1.92696
|
|
Alpha virt. eigenvalues -- 2.11518 2.11518 2.11518 2.23813 2.23813
|
|
Alpha virt. eigenvalues -- 2.58190 2.91082 3.24964 3.24964 3.24964
|
|
Alpha virt. eigenvalues -- 3.49073 3.49073 3.57238 3.57238 3.57238
|
|
Alpha virt. eigenvalues -- 3.57349 3.57349 3.57349 3.90532 3.90532
|
|
Alpha virt. eigenvalues -- 3.90532 4.05013 4.05013 4.05013 4.06478
|
|
Alpha virt. eigenvalues -- 4.06478 4.06478 4.11613 4.11613 4.24847
|
|
Alpha virt. eigenvalues -- 4.56510 4.56510 4.56510 4.75490 4.75490
|
|
Alpha virt. eigenvalues -- 4.79414 4.79414 4.79414 4.85248 4.85248
|
|
Alpha virt. eigenvalues -- 4.85248 5.17961 5.17961 5.17961 5.29349
|
|
Alpha virt. eigenvalues -- 5.62909 5.62909 5.62909 5.79966 5.79966
|
|
Alpha virt. eigenvalues -- 5.81258 6.21072 6.21072 6.21072 6.60429
|
|
Alpha virt. eigenvalues -- 6.60429 6.60429 17.61719
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
|
Eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403
|
|
1 1 C 1S 0.97890 -0.17688 0.00000 0.00000 0.00000
|
|
2 2S -0.00521 0.44077 0.00000 0.00000 0.00000
|
|
3 3S 0.04189 0.09333 0.00000 0.00000 0.00000
|
|
4 4S 0.00440 0.21428 0.00000 0.00000 0.00000
|
|
5 5S 0.00091 -0.00042 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.23396 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.23396
|
|
8 6PZ 0.00000 0.00000 0.00000 0.23396 0.00000
|
|
9 7PX 0.00000 0.00000 0.30887 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.30887
|
|
11 7PZ 0.00000 0.00000 0.00000 0.30887 0.00000
|
|
12 8PX 0.00000 0.00000 0.24804 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.24804
|
|
14 8PZ 0.00000 0.00000 0.00000 0.24804 0.00000
|
|
15 9PX 0.00000 0.00000 0.01809 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.01809
|
|
17 9PZ 0.00000 0.00000 0.00000 0.01809 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 0.01843
|
|
20 10D-1 0.00000 0.00000 0.01843 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 0.01843 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 0.04483
|
|
25 11D-1 0.00000 0.00000 0.04483 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 0.04483 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 0.02902
|
|
30 12D-1 0.00000 0.00000 0.02902 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 0.02902 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00167 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00103 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00103
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00107 0.00743 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00132 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00132
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00663 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00406 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00406
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.00138 0.00128 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00524 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00524
|
|
47 2 H 1S 0.00013 0.08195 0.10103 0.10103 0.10103
|
|
48 2S 0.00120 0.09531 0.12844 0.12844 0.12844
|
|
49 3S -0.00145 0.00645 -0.02446 -0.02446 -0.02446
|
|
50 4S -0.00010 -0.00017 -0.00919 -0.00919 -0.00919
|
|
51 5PX 0.00017 -0.00497 -0.00150 -0.00633 -0.00633
|
|
52 5PY 0.00017 -0.00497 -0.00633 -0.00633 -0.00150
|
|
53 5PZ 0.00017 -0.00497 -0.00633 -0.00150 -0.00633
|
|
54 6PX 0.00026 -0.00155 0.00934 -0.00372 -0.00372
|
|
55 6PY 0.00026 -0.00155 -0.00372 -0.00372 0.00934
|
|
56 6PZ 0.00026 -0.00155 -0.00372 0.00934 -0.00372
|
|
57 7PX 0.00048 0.00413 0.01079 0.01086 0.01086
|
|
58 7PY 0.00048 0.00413 0.01086 0.01086 0.01079
|
|
59 7PZ 0.00048 0.00413 0.01086 0.01079 0.01086
|
|
60 8D 0 0.00000 0.00000 0.00071 -0.00141 0.00071
|
|
61 8D+1 -0.00017 0.00095 0.00062 0.00062 0.00183
|
|
62 8D-1 -0.00017 0.00095 0.00183 0.00062 0.00062
|
|
63 8D+2 0.00000 0.00000 -0.00122 0.00000 0.00122
|
|
64 8D-2 -0.00017 0.00095 0.00062 0.00183 0.00062
|
|
65 9D 0 0.00000 0.00000 0.00035 -0.00070 0.00035
|
|
66 9D+1 -0.00022 -0.00275 -0.00131 -0.00131 -0.00002
|
|
67 9D-1 -0.00022 -0.00275 -0.00002 -0.00131 -0.00131
|
|
68 9D+2 0.00000 0.00000 -0.00061 0.00000 0.00061
|
|
69 9D-2 -0.00022 -0.00275 -0.00131 -0.00002 -0.00131
|
|
70 3 H 1S 0.00013 0.08195 -0.10103 0.10103 -0.10103
|
|
71 2S 0.00120 0.09531 -0.12844 0.12844 -0.12844
|
|
72 3S -0.00145 0.00645 0.02446 -0.02446 0.02446
|
|
73 4S -0.00010 -0.00017 0.00919 -0.00919 0.00919
|
|
74 5PX -0.00017 0.00497 -0.00150 0.00633 -0.00633
|
|
75 5PY -0.00017 0.00497 -0.00633 0.00633 -0.00150
|
|
76 5PZ 0.00017 -0.00497 0.00633 -0.00150 0.00633
|
|
77 6PX -0.00026 0.00155 0.00934 0.00372 -0.00372
|
|
78 6PY -0.00026 0.00155 -0.00372 0.00372 0.00934
|
|
79 6PZ 0.00026 -0.00155 0.00372 0.00934 0.00372
|
|
80 7PX -0.00048 -0.00413 0.01079 -0.01086 0.01086
|
|
81 7PY -0.00048 -0.00413 0.01086 -0.01086 0.01079
|
|
82 7PZ 0.00048 0.00413 -0.01086 0.01079 -0.01086
|
|
83 8D 0 0.00000 0.00000 -0.00071 -0.00141 -0.00071
|
|
84 8D+1 0.00017 -0.00095 0.00062 -0.00062 0.00183
|
|
85 8D-1 0.00017 -0.00095 0.00183 -0.00062 0.00062
|
|
86 8D+2 0.00000 0.00000 0.00122 0.00000 -0.00122
|
|
87 8D-2 -0.00017 0.00095 -0.00062 0.00183 -0.00062
|
|
88 9D 0 0.00000 0.00000 -0.00035 -0.00070 -0.00035
|
|
89 9D+1 0.00022 0.00275 -0.00131 0.00131 -0.00002
|
|
90 9D-1 0.00022 0.00275 -0.00002 0.00131 -0.00131
|
|
91 9D+2 0.00000 0.00000 0.00061 0.00000 -0.00061
|
|
92 9D-2 -0.00022 -0.00275 0.00131 -0.00002 0.00131
|
|
93 4 H 1S 0.00013 0.08195 0.10103 -0.10103 -0.10103
|
|
94 2S 0.00120 0.09531 0.12844 -0.12844 -0.12844
|
|
95 3S -0.00145 0.00645 -0.02446 0.02446 0.02446
|
|
96 4S -0.00010 -0.00017 -0.00919 0.00919 0.00919
|
|
97 5PX 0.00017 -0.00497 -0.00150 0.00633 0.00633
|
|
98 5PY -0.00017 0.00497 0.00633 -0.00633 -0.00150
|
|
99 5PZ -0.00017 0.00497 0.00633 -0.00150 -0.00633
|
|
100 6PX 0.00026 -0.00155 0.00934 0.00372 0.00372
|
|
101 6PY -0.00026 0.00155 0.00372 -0.00372 0.00934
|
|
102 6PZ -0.00026 0.00155 0.00372 0.00934 -0.00372
|
|
103 7PX 0.00048 0.00413 0.01079 -0.01086 -0.01086
|
|
104 7PY -0.00048 -0.00413 -0.01086 0.01086 0.01079
|
|
105 7PZ -0.00048 -0.00413 -0.01086 0.01079 0.01086
|
|
106 8D 0 0.00000 0.00000 0.00071 0.00141 -0.00071
|
|
107 8D+1 0.00017 -0.00095 -0.00062 0.00062 0.00183
|
|
108 8D-1 -0.00017 0.00095 0.00183 -0.00062 -0.00062
|
|
109 8D+2 0.00000 0.00000 -0.00122 0.00000 -0.00122
|
|
110 8D-2 0.00017 -0.00095 -0.00062 0.00183 0.00062
|
|
111 9D 0 0.00000 0.00000 0.00035 0.00070 -0.00035
|
|
112 9D+1 0.00022 0.00275 0.00131 -0.00131 -0.00002
|
|
113 9D-1 -0.00022 -0.00275 -0.00002 0.00131 0.00131
|
|
114 9D+2 0.00000 0.00000 -0.00061 0.00000 -0.00061
|
|
115 9D-2 0.00022 0.00275 0.00131 -0.00002 -0.00131
|
|
116 5 H 1S 0.00013 0.08195 -0.10103 -0.10103 0.10103
|
|
117 2S 0.00120 0.09531 -0.12844 -0.12844 0.12844
|
|
118 3S -0.00145 0.00645 0.02446 0.02446 -0.02446
|
|
119 4S -0.00010 -0.00017 0.00919 0.00919 -0.00919
|
|
120 5PX -0.00017 0.00497 -0.00150 -0.00633 0.00633
|
|
121 5PY 0.00017 -0.00497 0.00633 0.00633 -0.00150
|
|
122 5PZ -0.00017 0.00497 -0.00633 -0.00150 0.00633
|
|
123 6PX -0.00026 0.00155 0.00934 -0.00372 0.00372
|
|
124 6PY 0.00026 -0.00155 0.00372 0.00372 0.00934
|
|
125 6PZ -0.00026 0.00155 -0.00372 0.00934 0.00372
|
|
126 7PX -0.00048 -0.00413 0.01079 0.01086 -0.01086
|
|
127 7PY 0.00048 0.00413 -0.01086 -0.01086 0.01079
|
|
128 7PZ -0.00048 -0.00413 0.01086 0.01079 -0.01086
|
|
129 8D 0 0.00000 0.00000 -0.00071 0.00141 0.00071
|
|
130 8D+1 -0.00017 0.00095 -0.00062 -0.00062 0.00183
|
|
131 8D-1 0.00017 -0.00095 0.00183 0.00062 -0.00062
|
|
132 8D+2 0.00000 0.00000 0.00122 0.00000 0.00122
|
|
133 8D-2 0.00017 -0.00095 0.00062 0.00183 -0.00062
|
|
134 9D 0 0.00000 0.00000 -0.00035 0.00070 0.00035
|
|
135 9D+1 -0.00022 -0.00275 0.00131 0.00131 -0.00002
|
|
136 9D-1 0.00022 0.00275 -0.00002 -0.00131 0.00131
|
|
137 9D+2 0.00000 0.00000 0.00061 0.00000 0.00061
|
|
138 9D-2 0.00022 0.00275 -0.00131 -0.00002 0.00131
|
|
6 7 8 9 10
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391
|
|
1 1 C 1S -0.02558 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.07080 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01252 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.40166 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.96607 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02401 0.00000
|
|
7 6PY 0.00000 0.00000 -0.02401 0.00000 -0.03131
|
|
8 6PZ 0.00000 -0.02401 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.17980 0.00000
|
|
10 7PY 0.00000 0.00000 -0.17980 0.00000 -0.06166
|
|
11 7PZ 0.00000 -0.17980 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.60371 0.00000
|
|
13 8PY 0.00000 0.00000 -1.60371 0.00000 2.63654
|
|
14 8PZ 0.00000 -1.60371 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -1.98457 0.00000
|
|
16 9PY 0.00000 0.00000 -1.98457 0.00000 4.94704
|
|
17 9PZ 0.00000 -1.98457 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 -0.00385 0.00000 -0.00538
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00385 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00385 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 -0.13477 0.00000 -0.05297
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.13477 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.13477 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 -0.32699 0.00000 0.49998
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.32699 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.32699 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00506 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00310 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00310 0.00000 0.00087
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.01016 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00400 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00400 0.00000 0.00112
|
|
40 14F 0 0.00000 0.03814 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.02336 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.02336 0.00000 -0.03770
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.08916 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.03016 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.03016 0.00000 -0.04868
|
|
47 2 H 1S 0.00665 -0.00939 -0.00939 -0.00939 -0.01371
|
|
48 2S -0.25578 0.17945 0.17945 0.17945 -0.08754
|
|
49 3S -1.13481 1.70697 1.70697 1.70697 -1.96612
|
|
50 4S -0.84368 3.50550 3.50550 3.50550 -4.10850
|
|
51 5PX -0.00139 0.00076 0.00076 -0.00075 -0.00167
|
|
52 5PY -0.00139 0.00076 -0.00075 0.00076 0.00669
|
|
53 5PZ -0.00139 -0.00075 0.00076 0.00076 -0.00167
|
|
54 6PX 0.04892 -0.03820 -0.03820 -0.04229 0.02363
|
|
55 6PY 0.04892 -0.03820 -0.04229 -0.03820 -0.05988
|
|
56 6PZ 0.04892 -0.04229 -0.03820 -0.03820 0.02363
|
|
57 7PX 0.14646 -0.30581 -0.30581 -0.24383 0.16951
|
|
58 7PY 0.14646 -0.30581 -0.24383 -0.30581 -0.45471
|
|
59 7PZ 0.14646 -0.24383 -0.30581 -0.30581 0.16951
|
|
60 8D 0 0.00000 0.00117 -0.00059 -0.00059 0.00020
|
|
61 8D+1 -0.00244 0.00207 0.00141 0.00207 -0.00106
|
|
62 8D-1 -0.00244 0.00207 0.00207 0.00141 -0.00159
|
|
63 8D+2 0.00000 0.00000 -0.00101 0.00101 0.00035
|
|
64 8D-2 -0.00244 0.00141 0.00207 0.00207 -0.00159
|
|
65 9D 0 0.00000 -0.00708 0.00354 0.00354 -0.02296
|
|
66 9D+1 0.00041 0.01093 0.01399 0.01093 -0.02015
|
|
67 9D-1 0.00041 0.01093 0.01093 0.01399 0.07068
|
|
68 9D+2 0.00000 0.00000 0.00613 -0.00613 -0.03977
|
|
69 9D-2 0.00041 0.01399 0.01093 0.01093 0.07068
|
|
70 3 H 1S 0.00665 -0.00939 0.00939 0.00939 0.01371
|
|
71 2S -0.25578 0.17945 -0.17945 -0.17945 0.08754
|
|
72 3S -1.13481 1.70697 -1.70697 -1.70697 1.96612
|
|
73 4S -0.84368 3.50550 -3.50550 -3.50550 4.10850
|
|
74 5PX 0.00139 -0.00076 0.00076 -0.00075 -0.00167
|
|
75 5PY 0.00139 -0.00076 -0.00075 0.00076 0.00669
|
|
76 5PZ -0.00139 -0.00075 -0.00076 -0.00076 0.00167
|
|
77 6PX -0.04892 0.03820 -0.03820 -0.04229 0.02363
|
|
78 6PY -0.04892 0.03820 -0.04229 -0.03820 -0.05988
|
|
79 6PZ 0.04892 -0.04229 0.03820 0.03820 -0.02363
|
|
80 7PX -0.14646 0.30581 -0.30581 -0.24383 0.16951
|
|
81 7PY -0.14646 0.30581 -0.24383 -0.30581 -0.45471
|
|
82 7PZ 0.14646 -0.24383 0.30581 0.30581 -0.16951
|
|
83 8D 0 0.00000 0.00117 0.00059 0.00059 -0.00020
|
|
84 8D+1 0.00244 -0.00207 0.00141 0.00207 -0.00106
|
|
85 8D-1 0.00244 -0.00207 0.00207 0.00141 -0.00159
|
|
86 8D+2 0.00000 0.00000 0.00101 -0.00101 -0.00035
|
|
87 8D-2 -0.00244 0.00141 -0.00207 -0.00207 0.00159
|
|
88 9D 0 0.00000 -0.00708 -0.00354 -0.00354 0.02296
|
|
89 9D+1 -0.00041 -0.01093 0.01399 0.01093 -0.02015
|
|
90 9D-1 -0.00041 -0.01093 0.01093 0.01399 0.07068
|
|
91 9D+2 0.00000 0.00000 -0.00613 0.00613 0.03977
|
|
92 9D-2 0.00041 0.01399 -0.01093 -0.01093 -0.07068
|
|
93 4 H 1S 0.00665 0.00939 0.00939 -0.00939 0.01371
|
|
94 2S -0.25578 -0.17945 -0.17945 0.17945 0.08754
|
|
95 3S -1.13481 -1.70697 -1.70697 1.70697 1.96612
|
|
96 4S -0.84368 -3.50550 -3.50550 3.50550 4.10850
|
|
97 5PX -0.00139 -0.00076 -0.00076 -0.00075 0.00167
|
|
98 5PY 0.00139 0.00076 -0.00075 -0.00076 0.00669
|
|
99 5PZ 0.00139 -0.00075 0.00076 -0.00076 -0.00167
|
|
100 6PX 0.04892 0.03820 0.03820 -0.04229 -0.02363
|
|
101 6PY -0.04892 -0.03820 -0.04229 0.03820 -0.05988
|
|
102 6PZ -0.04892 -0.04229 -0.03820 0.03820 0.02363
|
|
103 7PX 0.14646 0.30581 0.30581 -0.24383 -0.16951
|
|
104 7PY -0.14646 -0.30581 -0.24383 0.30581 -0.45471
|
|
105 7PZ -0.14646 -0.24383 -0.30581 0.30581 0.16951
|
|
106 8D 0 0.00000 -0.00117 0.00059 -0.00059 -0.00020
|
|
107 8D+1 0.00244 0.00207 0.00141 -0.00207 -0.00106
|
|
108 8D-1 -0.00244 -0.00207 -0.00207 0.00141 0.00159
|
|
109 8D+2 0.00000 0.00000 0.00101 0.00101 -0.00035
|
|
110 8D-2 0.00244 0.00141 0.00207 -0.00207 -0.00159
|
|
111 9D 0 0.00000 0.00708 -0.00354 0.00354 0.02296
|
|
112 9D+1 -0.00041 0.01093 0.01399 -0.01093 -0.02015
|
|
113 9D-1 0.00041 -0.01093 -0.01093 0.01399 -0.07068
|
|
114 9D+2 0.00000 0.00000 -0.00613 -0.00613 0.03977
|
|
115 9D-2 -0.00041 0.01399 0.01093 -0.01093 0.07068
|
|
116 5 H 1S 0.00665 0.00939 -0.00939 0.00939 -0.01371
|
|
117 2S -0.25578 -0.17945 0.17945 -0.17945 -0.08754
|
|
118 3S -1.13481 -1.70697 1.70697 -1.70697 -1.96612
|
|
119 4S -0.84368 -3.50550 3.50550 -3.50550 -4.10850
|
|
120 5PX 0.00139 0.00076 -0.00076 -0.00075 0.00167
|
|
121 5PY -0.00139 -0.00076 -0.00075 -0.00076 0.00669
|
|
122 5PZ 0.00139 -0.00075 -0.00076 0.00076 0.00167
|
|
123 6PX -0.04892 -0.03820 0.03820 -0.04229 -0.02363
|
|
124 6PY 0.04892 0.03820 -0.04229 0.03820 -0.05988
|
|
125 6PZ -0.04892 -0.04229 0.03820 -0.03820 -0.02363
|
|
126 7PX -0.14646 -0.30581 0.30581 -0.24383 -0.16951
|
|
127 7PY 0.14646 0.30581 -0.24383 0.30581 -0.45471
|
|
128 7PZ -0.14646 -0.24383 0.30581 -0.30581 -0.16951
|
|
129 8D 0 0.00000 -0.00117 -0.00059 0.00059 0.00020
|
|
130 8D+1 -0.00244 -0.00207 0.00141 -0.00207 -0.00106
|
|
131 8D-1 0.00244 0.00207 -0.00207 0.00141 0.00159
|
|
132 8D+2 0.00000 0.00000 -0.00101 -0.00101 0.00035
|
|
133 8D-2 0.00244 0.00141 -0.00207 0.00207 0.00159
|
|
134 9D 0 0.00000 0.00708 0.00354 -0.00354 -0.02296
|
|
135 9D+1 0.00041 -0.01093 0.01399 -0.01093 -0.02015
|
|
136 9D-1 -0.00041 0.01093 -0.01093 0.01399 -0.07068
|
|
137 9D+2 0.00000 0.00000 0.00613 0.00613 -0.03977
|
|
138 9D-2 -0.00041 0.01399 -0.01093 0.01093 -0.07068
|
|
11 12 13 14 15
|
|
(T2)--V (T2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285
|
|
1 1 C 1S 0.00000 0.00000 0.05698 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.15886 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.12357 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 9.35364 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 9.48889 0.00000 0.00000
|
|
6 6PX 0.00000 -0.03131 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.03131 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.06166 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.06166 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 2.63654 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 2.63654 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 4.94704 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 4.94704 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00020 -0.02716
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00538 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.02716 -0.00020
|
|
22 10D-2 -0.00538 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.00313 0.43363
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.05297 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.43363 0.00313
|
|
27 11D-2 -0.05297 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.03064 4.24580
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.49998 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 4.24580 0.03064
|
|
32 12D-2 0.49998 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00142 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00087 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 0.02741 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00112 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.06157 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.03770 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 0.25337 0.00000 0.00000
|
|
45 14F+3 0.00000 0.04868 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01371 -0.01371 0.01012 0.00000 0.00000
|
|
48 2S -0.08754 -0.08754 -0.73204 0.00000 0.00000
|
|
49 3S -1.96612 -1.96612 -3.27958 0.00000 0.00000
|
|
50 4S -4.10850 -4.10850 -1.13429 0.00000 0.00000
|
|
51 5PX -0.00167 0.00669 0.00194 0.00282 -0.00160
|
|
52 5PY -0.00167 -0.00167 0.00194 -0.00279 -0.00164
|
|
53 5PZ 0.00669 -0.00167 0.00194 -0.00002 0.00324
|
|
54 6PX 0.02363 -0.05988 0.15483 -0.12490 0.07091
|
|
55 6PY 0.02363 0.02363 0.15483 0.12386 0.07271
|
|
56 6PZ -0.05988 0.02363 0.15483 0.00104 -0.14362
|
|
57 7PX 0.16951 -0.45471 0.46121 -2.12101 1.20424
|
|
58 7PY 0.16951 0.16951 0.46121 2.10341 1.23473
|
|
59 7PZ -0.45471 0.16951 0.46121 0.01760 -2.43897
|
|
60 8D 0 -0.00041 0.00020 0.00000 -0.00003 0.00385
|
|
61 8D+1 -0.00159 -0.00159 -0.00817 0.00254 0.00149
|
|
62 8D-1 -0.00159 -0.00106 -0.00817 -0.00256 0.00145
|
|
63 8D+2 0.00000 -0.00035 0.00000 0.00385 0.00003
|
|
64 8D-2 -0.00106 -0.00159 -0.00817 0.00002 -0.00294
|
|
65 9D 0 0.04592 -0.02296 0.00000 -0.00103 0.14236
|
|
66 9D+1 0.07068 0.07068 0.00157 0.12080 0.07091
|
|
67 9D-1 0.07068 -0.02015 0.00157 -0.12181 0.06916
|
|
68 9D+2 0.00000 0.03977 0.00000 0.14236 0.00103
|
|
69 9D-2 -0.02015 0.07068 0.00157 0.00101 -0.14008
|
|
70 3 H 1S -0.01371 0.01371 0.01012 0.00000 0.00000
|
|
71 2S -0.08754 0.08754 -0.73204 0.00000 0.00000
|
|
72 3S -1.96612 1.96612 -3.27958 0.00000 0.00000
|
|
73 4S -4.10850 4.10850 -1.13429 0.00000 0.00000
|
|
74 5PX 0.00167 0.00669 -0.00194 -0.00282 0.00160
|
|
75 5PY 0.00167 -0.00167 -0.00194 0.00279 0.00164
|
|
76 5PZ 0.00669 0.00167 0.00194 -0.00002 0.00324
|
|
77 6PX -0.02363 -0.05988 -0.15483 0.12490 -0.07091
|
|
78 6PY -0.02363 0.02363 -0.15483 -0.12386 -0.07271
|
|
79 6PZ -0.05988 -0.02363 0.15483 0.00104 -0.14362
|
|
80 7PX -0.16951 -0.45471 -0.46121 2.12101 -1.20424
|
|
81 7PY -0.16951 0.16951 -0.46121 -2.10341 -1.23473
|
|
82 7PZ -0.45471 -0.16951 0.46121 0.01760 -2.43897
|
|
83 8D 0 -0.00041 -0.00020 0.00000 -0.00003 0.00385
|
|
84 8D+1 0.00159 -0.00159 0.00817 -0.00254 -0.00149
|
|
85 8D-1 0.00159 -0.00106 0.00817 0.00256 -0.00145
|
|
86 8D+2 0.00000 0.00035 0.00000 0.00385 0.00003
|
|
87 8D-2 -0.00106 0.00159 -0.00817 0.00002 -0.00294
|
|
88 9D 0 0.04592 0.02296 0.00000 -0.00103 0.14236
|
|
89 9D+1 -0.07068 0.07068 -0.00157 -0.12080 -0.07091
|
|
90 9D-1 -0.07068 -0.02015 -0.00157 0.12181 -0.06916
|
|
91 9D+2 0.00000 -0.03977 0.00000 0.14236 0.00103
|
|
92 9D-2 -0.02015 -0.07068 0.00157 0.00101 -0.14008
|
|
93 4 H 1S 0.01371 -0.01371 0.01012 0.00000 0.00000
|
|
94 2S 0.08754 -0.08754 -0.73204 0.00000 0.00000
|
|
95 3S 1.96612 -1.96612 -3.27958 0.00000 0.00000
|
|
96 4S 4.10850 -4.10850 -1.13429 0.00000 0.00000
|
|
97 5PX 0.00167 0.00669 0.00194 0.00282 -0.00160
|
|
98 5PY -0.00167 0.00167 -0.00194 0.00279 0.00164
|
|
99 5PZ 0.00669 0.00167 -0.00194 0.00002 -0.00324
|
|
100 6PX -0.02363 -0.05988 0.15483 -0.12490 0.07091
|
|
101 6PY 0.02363 -0.02363 -0.15483 -0.12386 -0.07271
|
|
102 6PZ -0.05988 -0.02363 -0.15483 -0.00104 0.14362
|
|
103 7PX -0.16951 -0.45471 0.46121 -2.12101 1.20424
|
|
104 7PY 0.16951 -0.16951 -0.46121 -2.10341 -1.23473
|
|
105 7PZ -0.45471 -0.16951 -0.46121 -0.01760 2.43897
|
|
106 8D 0 0.00041 0.00020 0.00000 -0.00003 0.00385
|
|
107 8D+1 -0.00159 0.00159 0.00817 -0.00254 -0.00149
|
|
108 8D-1 0.00159 -0.00106 -0.00817 -0.00256 0.00145
|
|
109 8D+2 0.00000 -0.00035 0.00000 0.00385 0.00003
|
|
110 8D-2 -0.00106 0.00159 0.00817 -0.00002 0.00294
|
|
111 9D 0 -0.04592 -0.02296 0.00000 -0.00103 0.14236
|
|
112 9D+1 0.07068 -0.07068 -0.00157 -0.12080 -0.07091
|
|
113 9D-1 -0.07068 -0.02015 0.00157 -0.12181 0.06916
|
|
114 9D+2 0.00000 0.03977 0.00000 0.14236 0.00103
|
|
115 9D-2 -0.02015 -0.07068 -0.00157 -0.00101 0.14008
|
|
116 5 H 1S 0.01371 0.01371 0.01012 0.00000 0.00000
|
|
117 2S 0.08754 0.08754 -0.73204 0.00000 0.00000
|
|
118 3S 1.96612 1.96612 -3.27958 0.00000 0.00000
|
|
119 4S 4.10850 4.10850 -1.13429 0.00000 0.00000
|
|
120 5PX -0.00167 0.00669 -0.00194 -0.00282 0.00160
|
|
121 5PY 0.00167 0.00167 0.00194 -0.00279 -0.00164
|
|
122 5PZ 0.00669 -0.00167 -0.00194 0.00002 -0.00324
|
|
123 6PX 0.02363 -0.05988 -0.15483 0.12490 -0.07091
|
|
124 6PY -0.02363 -0.02363 0.15483 0.12386 0.07271
|
|
125 6PZ -0.05988 0.02363 -0.15483 -0.00104 0.14362
|
|
126 7PX 0.16951 -0.45471 -0.46121 2.12101 -1.20424
|
|
127 7PY -0.16951 -0.16951 0.46121 2.10341 1.23473
|
|
128 7PZ -0.45471 0.16951 -0.46121 -0.01760 2.43897
|
|
129 8D 0 0.00041 -0.00020 0.00000 -0.00003 0.00385
|
|
130 8D+1 0.00159 0.00159 -0.00817 0.00254 0.00149
|
|
131 8D-1 -0.00159 -0.00106 0.00817 0.00256 -0.00145
|
|
132 8D+2 0.00000 0.00035 0.00000 0.00385 0.00003
|
|
133 8D-2 -0.00106 -0.00159 0.00817 -0.00002 0.00294
|
|
134 9D 0 -0.04592 0.02296 0.00000 -0.00103 0.14236
|
|
135 9D+1 -0.07068 -0.07068 0.00157 0.12080 0.07091
|
|
136 9D-1 0.07068 -0.02015 -0.00157 0.12181 -0.06916
|
|
137 9D+2 0.00000 -0.03977 0.00000 0.14236 0.00103
|
|
138 9D-2 -0.02015 0.07068 -0.00157 -0.00101 0.14008
|
|
16 17 18 19 20
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985
|
|
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 0.12321 0.00000 0.00000 0.06068
|
|
7 6PY 0.00000 0.00000 0.12321 0.06068 0.00000
|
|
8 6PZ 0.12321 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.47336 0.00000 0.00000 -0.07037
|
|
10 7PY 0.00000 0.00000 -0.47336 -0.07037 0.00000
|
|
11 7PZ -0.47336 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -4.78493 0.00000 0.00000 5.23773
|
|
13 8PY 0.00000 0.00000 -4.78493 5.23773 0.00000
|
|
14 8PZ -4.78493 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -1.30971 0.00000 0.00000 4.36107
|
|
16 9PY 0.00000 0.00000 -1.30971 4.36107 0.00000
|
|
17 9PZ -1.30971 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 -0.01923 0.01174 0.00000
|
|
20 10D-1 0.00000 -0.01923 0.00000 0.00000 0.01174
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01923 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 -0.62060 -0.03908 0.00000
|
|
25 11D-1 0.00000 -0.62060 0.00000 0.00000 -0.03908
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.62060 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 -1.02766 1.14396 0.00000
|
|
30 12D-1 0.00000 -1.02766 0.00000 0.00000 1.14396
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -1.02766 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.01989 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01218 0.00000 0.00000 0.00316
|
|
35 13F-1 0.00000 0.00000 -0.01218 0.00316 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 0.01572 0.00000 0.00000 -0.00408
|
|
39 13F-3 0.00000 0.00000 -0.01572 0.00408 0.00000
|
|
40 14F 0 0.21926 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.13427 0.00000 0.00000 -0.04838
|
|
42 14F-1 0.00000 0.00000 -0.13427 -0.04838 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 0.17334 0.00000 0.00000 0.06246
|
|
46 14F-3 0.00000 0.00000 -0.17334 -0.06246 0.00000
|
|
47 2 H 1S -0.02213 -0.02213 -0.02213 0.04262 0.04262
|
|
48 2S 0.73629 0.73629 0.73629 -0.12715 -0.12715
|
|
49 3S 6.32457 6.32457 6.32457 -1.74978 -1.74978
|
|
50 4S 1.91797 1.91797 1.91797 -2.51578 -2.51578
|
|
51 5PX -0.00643 -0.00016 -0.00643 -0.00075 0.00852
|
|
52 5PY -0.00643 -0.00643 -0.00016 0.00852 -0.00075
|
|
53 5PZ -0.00016 -0.00643 -0.00643 -0.00075 -0.00075
|
|
54 6PX -0.16094 -0.23296 -0.16094 0.00342 -0.15930
|
|
55 6PY -0.16094 -0.16094 -0.23296 -0.15930 0.00342
|
|
56 6PZ -0.23296 -0.16094 -0.16094 0.00342 0.00342
|
|
57 7PX -1.46159 -1.69282 -1.46159 0.01441 -1.78490
|
|
58 7PY -1.46159 -1.46159 -1.69282 -1.78490 0.01441
|
|
59 7PZ -1.69282 -1.46159 -1.46159 0.01441 0.01441
|
|
60 8D 0 0.00274 -0.00137 -0.00137 0.00135 0.00135
|
|
61 8D+1 0.00734 0.00734 0.00662 0.00332 -0.00251
|
|
62 8D-1 0.00734 0.00662 0.00734 -0.00251 0.00332
|
|
63 8D+2 0.00000 0.00237 -0.00237 0.00234 -0.00234
|
|
64 8D-2 0.00662 0.00734 0.00734 -0.00251 -0.00251
|
|
65 9D 0 -0.00057 0.00029 0.00029 -0.05279 -0.05279
|
|
66 9D+1 0.11017 0.11017 0.04024 -0.01588 0.18108
|
|
67 9D-1 0.11017 0.04024 0.11017 0.18108 -0.01588
|
|
68 9D+2 0.00000 -0.00049 0.00049 -0.09143 0.09143
|
|
69 9D-2 0.04024 0.11017 0.11017 0.18108 0.18108
|
|
70 3 H 1S -0.02213 0.02213 0.02213 -0.04262 -0.04262
|
|
71 2S 0.73629 -0.73629 -0.73629 0.12715 0.12715
|
|
72 3S 6.32457 -6.32457 -6.32457 1.74978 1.74978
|
|
73 4S 1.91797 -1.91797 -1.91797 2.51578 2.51578
|
|
74 5PX 0.00643 -0.00016 -0.00643 -0.00075 0.00852
|
|
75 5PY 0.00643 -0.00643 -0.00016 0.00852 -0.00075
|
|
76 5PZ -0.00016 0.00643 0.00643 0.00075 0.00075
|
|
77 6PX 0.16094 -0.23296 -0.16094 0.00342 -0.15930
|
|
78 6PY 0.16094 -0.16094 -0.23296 -0.15930 0.00342
|
|
79 6PZ -0.23296 0.16094 0.16094 -0.00342 -0.00342
|
|
80 7PX 1.46159 -1.69282 -1.46159 0.01441 -1.78490
|
|
81 7PY 1.46159 -1.46159 -1.69282 -1.78490 0.01441
|
|
82 7PZ -1.69282 1.46159 1.46159 -0.01441 -0.01441
|
|
83 8D 0 0.00274 0.00137 0.00137 -0.00135 -0.00135
|
|
84 8D+1 -0.00734 0.00734 0.00662 0.00332 -0.00251
|
|
85 8D-1 -0.00734 0.00662 0.00734 -0.00251 0.00332
|
|
86 8D+2 0.00000 -0.00237 0.00237 -0.00234 0.00234
|
|
87 8D-2 0.00662 -0.00734 -0.00734 0.00251 0.00251
|
|
88 9D 0 -0.00057 -0.00029 -0.00029 0.05279 0.05279
|
|
89 9D+1 -0.11017 0.11017 0.04024 -0.01588 0.18108
|
|
90 9D-1 -0.11017 0.04024 0.11017 0.18108 -0.01588
|
|
91 9D+2 0.00000 0.00049 -0.00049 0.09143 -0.09143
|
|
92 9D-2 0.04024 -0.11017 -0.11017 -0.18108 -0.18108
|
|
93 4 H 1S 0.02213 -0.02213 0.02213 -0.04262 0.04262
|
|
94 2S -0.73629 0.73629 -0.73629 0.12715 -0.12715
|
|
95 3S -6.32457 6.32457 -6.32457 1.74978 -1.74978
|
|
96 4S -1.91797 1.91797 -1.91797 2.51578 -2.51578
|
|
97 5PX 0.00643 -0.00016 0.00643 0.00075 0.00852
|
|
98 5PY -0.00643 0.00643 -0.00016 0.00852 0.00075
|
|
99 5PZ -0.00016 0.00643 -0.00643 -0.00075 0.00075
|
|
100 6PX 0.16094 -0.23296 0.16094 -0.00342 -0.15930
|
|
101 6PY -0.16094 0.16094 -0.23296 -0.15930 -0.00342
|
|
102 6PZ -0.23296 0.16094 -0.16094 0.00342 -0.00342
|
|
103 7PX 1.46159 -1.69282 1.46159 -0.01441 -1.78490
|
|
104 7PY -1.46159 1.46159 -1.69282 -1.78490 -0.01441
|
|
105 7PZ -1.69282 1.46159 -1.46159 0.01441 -0.01441
|
|
106 8D 0 -0.00274 -0.00137 0.00137 -0.00135 0.00135
|
|
107 8D+1 0.00734 -0.00734 0.00662 0.00332 0.00251
|
|
108 8D-1 -0.00734 0.00662 -0.00734 0.00251 0.00332
|
|
109 8D+2 0.00000 0.00237 0.00237 -0.00234 -0.00234
|
|
110 8D-2 0.00662 -0.00734 0.00734 -0.00251 0.00251
|
|
111 9D 0 0.00057 0.00029 -0.00029 0.05279 -0.05279
|
|
112 9D+1 0.11017 -0.11017 0.04024 -0.01588 -0.18108
|
|
113 9D-1 -0.11017 0.04024 -0.11017 -0.18108 -0.01588
|
|
114 9D+2 0.00000 -0.00049 -0.00049 0.09143 0.09143
|
|
115 9D-2 0.04024 -0.11017 0.11017 0.18108 -0.18108
|
|
116 5 H 1S 0.02213 0.02213 -0.02213 0.04262 -0.04262
|
|
117 2S -0.73629 -0.73629 0.73629 -0.12715 0.12715
|
|
118 3S -6.32457 -6.32457 6.32457 -1.74978 1.74978
|
|
119 4S -1.91797 -1.91797 1.91797 -2.51578 2.51578
|
|
120 5PX -0.00643 -0.00016 0.00643 0.00075 0.00852
|
|
121 5PY 0.00643 0.00643 -0.00016 0.00852 0.00075
|
|
122 5PZ -0.00016 -0.00643 0.00643 0.00075 -0.00075
|
|
123 6PX -0.16094 -0.23296 0.16094 -0.00342 -0.15930
|
|
124 6PY 0.16094 0.16094 -0.23296 -0.15930 -0.00342
|
|
125 6PZ -0.23296 -0.16094 0.16094 -0.00342 0.00342
|
|
126 7PX -1.46159 -1.69282 1.46159 -0.01441 -1.78490
|
|
127 7PY 1.46159 1.46159 -1.69282 -1.78490 -0.01441
|
|
128 7PZ -1.69282 -1.46159 1.46159 -0.01441 0.01441
|
|
129 8D 0 -0.00274 0.00137 -0.00137 0.00135 -0.00135
|
|
130 8D+1 -0.00734 -0.00734 0.00662 0.00332 0.00251
|
|
131 8D-1 0.00734 0.00662 -0.00734 0.00251 0.00332
|
|
132 8D+2 0.00000 -0.00237 -0.00237 0.00234 0.00234
|
|
133 8D-2 0.00662 0.00734 -0.00734 0.00251 -0.00251
|
|
134 9D 0 0.00057 -0.00029 0.00029 -0.05279 0.05279
|
|
135 9D+1 -0.11017 -0.11017 0.04024 -0.01588 -0.18108
|
|
136 9D-1 0.11017 0.04024 -0.11017 -0.18108 -0.01588
|
|
137 9D+2 0.00000 0.00049 0.00049 -0.09143 -0.09143
|
|
138 9D-2 0.04024 0.11017 -0.11017 -0.18108 0.18108
|
|
21 22 23 24 25
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379
|
|
1 1 C 1S 0.00000 -0.05464 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.03325 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.10993 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.09790 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 7.30047 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 0.00000
|
|
8 6PZ 0.06068 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 -0.07037 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 5.23773 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 4.36107 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 0.01174 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 -0.03908 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 1.14396 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00515 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00808 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00808
|
|
36 13F+2 0.00000 0.00000 0.00000 0.01023 0.00000
|
|
37 13F-2 0.00000 0.01718 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00626 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00626
|
|
40 14F 0 0.07900 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.31337 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.31337
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.39639 0.00000
|
|
44 14F-2 0.00000 0.26273 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.24274 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.24274
|
|
47 2 H 1S 0.04262 -0.02181 0.00000 0.00000 0.00000
|
|
48 2S -0.12715 -0.60042 0.00000 0.00000 0.00000
|
|
49 3S -1.74978 -2.15778 0.00000 0.00000 0.00000
|
|
50 4S -2.51578 -0.47487 0.00000 0.00000 0.00000
|
|
51 5PX -0.00075 -0.00298 0.00000 -0.00795 -0.00795
|
|
52 5PY -0.00075 -0.00298 -0.00795 0.00795 0.00000
|
|
53 5PZ 0.00852 -0.00298 0.00795 0.00000 0.00795
|
|
54 6PX 0.00342 0.10777 0.00000 0.16678 0.16678
|
|
55 6PY 0.00342 0.10777 0.16678 -0.16678 0.00000
|
|
56 6PZ -0.15930 0.10777 -0.16678 0.00000 -0.16678
|
|
57 7PX 0.01441 -0.59422 0.00000 1.51858 1.51858
|
|
58 7PY 0.01441 -0.59422 1.51858 -1.51858 0.00000
|
|
59 7PZ -1.78490 -0.59422 -1.51858 0.00000 -1.51858
|
|
60 8D 0 -0.00270 0.00000 -0.00162 0.00000 -0.00162
|
|
61 8D+1 -0.00251 -0.01033 -0.00670 0.00670 0.00000
|
|
62 8D-1 -0.00251 -0.01033 0.00000 -0.00670 -0.00670
|
|
63 8D+2 0.00000 0.00000 -0.00094 0.00187 0.00094
|
|
64 8D-2 0.00332 -0.01033 0.00670 0.00000 0.00670
|
|
65 9D 0 0.10557 0.00000 0.24554 0.00000 0.24554
|
|
66 9D+1 0.18108 0.08236 0.15248 -0.15248 0.00000
|
|
67 9D-1 0.18108 0.08236 0.00000 0.15248 0.15248
|
|
68 9D+2 0.00000 0.00000 0.14176 -0.28353 -0.14176
|
|
69 9D-2 -0.01588 0.08236 -0.15248 0.00000 -0.15248
|
|
70 3 H 1S 0.04262 -0.02181 0.00000 0.00000 0.00000
|
|
71 2S -0.12715 -0.60042 0.00000 0.00000 0.00000
|
|
72 3S -1.74978 -2.15778 0.00000 0.00000 0.00000
|
|
73 4S -2.51578 -0.47487 0.00000 0.00000 0.00000
|
|
74 5PX 0.00075 0.00298 0.00000 0.00795 -0.00795
|
|
75 5PY 0.00075 0.00298 -0.00795 -0.00795 0.00000
|
|
76 5PZ 0.00852 -0.00298 -0.00795 0.00000 -0.00795
|
|
77 6PX -0.00342 -0.10777 0.00000 -0.16678 0.16678
|
|
78 6PY -0.00342 -0.10777 0.16678 0.16678 0.00000
|
|
79 6PZ -0.15930 0.10777 0.16678 0.00000 0.16678
|
|
80 7PX -0.01441 0.59422 0.00000 -1.51858 1.51858
|
|
81 7PY -0.01441 0.59422 1.51858 1.51858 0.00000
|
|
82 7PZ -1.78490 -0.59422 1.51858 0.00000 1.51858
|
|
83 8D 0 -0.00270 0.00000 0.00162 0.00000 0.00162
|
|
84 8D+1 0.00251 0.01033 -0.00670 -0.00670 0.00000
|
|
85 8D-1 0.00251 0.01033 0.00000 0.00670 -0.00670
|
|
86 8D+2 0.00000 0.00000 0.00094 0.00187 -0.00094
|
|
87 8D-2 0.00332 -0.01033 -0.00670 0.00000 -0.00670
|
|
88 9D 0 0.10557 0.00000 -0.24554 0.00000 -0.24554
|
|
89 9D+1 -0.18108 -0.08236 0.15248 0.15248 0.00000
|
|
90 9D-1 -0.18108 -0.08236 0.00000 -0.15248 0.15248
|
|
91 9D+2 0.00000 0.00000 -0.14176 -0.28353 0.14176
|
|
92 9D-2 -0.01588 0.08236 0.15248 0.00000 0.15248
|
|
93 4 H 1S -0.04262 -0.02181 0.00000 0.00000 0.00000
|
|
94 2S 0.12715 -0.60042 0.00000 0.00000 0.00000
|
|
95 3S 1.74978 -2.15778 0.00000 0.00000 0.00000
|
|
96 4S 2.51578 -0.47487 0.00000 0.00000 0.00000
|
|
97 5PX 0.00075 -0.00298 0.00000 0.00795 0.00795
|
|
98 5PY -0.00075 0.00298 0.00795 0.00795 0.00000
|
|
99 5PZ 0.00852 0.00298 -0.00795 0.00000 0.00795
|
|
100 6PX -0.00342 0.10777 0.00000 -0.16678 -0.16678
|
|
101 6PY 0.00342 -0.10777 -0.16678 -0.16678 0.00000
|
|
102 6PZ -0.15930 -0.10777 0.16678 0.00000 -0.16678
|
|
103 7PX -0.01441 -0.59422 0.00000 -1.51858 -1.51858
|
|
104 7PY 0.01441 0.59422 -1.51858 -1.51858 0.00000
|
|
105 7PZ -1.78490 0.59422 1.51858 0.00000 -1.51858
|
|
106 8D 0 0.00270 0.00000 -0.00162 0.00000 0.00162
|
|
107 8D+1 -0.00251 0.01033 0.00670 0.00670 0.00000
|
|
108 8D-1 0.00251 -0.01033 0.00000 0.00670 0.00670
|
|
109 8D+2 0.00000 0.00000 -0.00094 -0.00187 -0.00094
|
|
110 8D-2 0.00332 0.01033 -0.00670 0.00000 0.00670
|
|
111 9D 0 -0.10557 0.00000 0.24554 0.00000 -0.24554
|
|
112 9D+1 0.18108 -0.08236 -0.15248 -0.15248 0.00000
|
|
113 9D-1 -0.18108 0.08236 0.00000 -0.15248 -0.15248
|
|
114 9D+2 0.00000 0.00000 0.14176 0.28353 0.14176
|
|
115 9D-2 -0.01588 -0.08236 0.15248 0.00000 -0.15248
|
|
116 5 H 1S -0.04262 -0.02181 0.00000 0.00000 0.00000
|
|
117 2S 0.12715 -0.60042 0.00000 0.00000 0.00000
|
|
118 3S 1.74978 -2.15778 0.00000 0.00000 0.00000
|
|
119 4S 2.51578 -0.47487 0.00000 0.00000 0.00000
|
|
120 5PX -0.00075 0.00298 0.00000 -0.00795 0.00795
|
|
121 5PY 0.00075 -0.00298 0.00795 -0.00795 0.00000
|
|
122 5PZ 0.00852 0.00298 0.00795 0.00000 -0.00795
|
|
123 6PX 0.00342 -0.10777 0.00000 0.16678 -0.16678
|
|
124 6PY -0.00342 0.10777 -0.16678 0.16678 0.00000
|
|
125 6PZ -0.15930 -0.10777 -0.16678 0.00000 0.16678
|
|
126 7PX 0.01441 0.59422 0.00000 1.51858 -1.51858
|
|
127 7PY -0.01441 -0.59422 -1.51858 1.51858 0.00000
|
|
128 7PZ -1.78490 0.59422 -1.51858 0.00000 1.51858
|
|
129 8D 0 0.00270 0.00000 0.00162 0.00000 -0.00162
|
|
130 8D+1 0.00251 -0.01033 0.00670 -0.00670 0.00000
|
|
131 8D-1 -0.00251 0.01033 0.00000 -0.00670 0.00670
|
|
132 8D+2 0.00000 0.00000 0.00094 -0.00187 0.00094
|
|
133 8D-2 0.00332 0.01033 0.00670 0.00000 -0.00670
|
|
134 9D 0 -0.10557 0.00000 -0.24554 0.00000 0.24554
|
|
135 9D+1 -0.18108 0.08236 -0.15248 0.15248 0.00000
|
|
136 9D-1 0.18108 -0.08236 0.00000 0.15248 -0.15248
|
|
137 9D+2 0.00000 0.00000 -0.14176 0.28353 -0.14176
|
|
138 9D-2 -0.01588 -0.08236 -0.15248 0.00000 0.15248
|
|
26 27 28 29 30
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
|
|
Eigenvalues -- 0.39209 0.39209 0.39209 0.40115 0.46223
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.08325 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.29731 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.07844 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 25.11196 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 9.34651 0.00000
|
|
6 6PX 0.00000 0.05685 0.00000 0.00000 -0.13357
|
|
7 6PY 0.00000 0.00000 0.05685 0.00000 0.00000
|
|
8 6PZ 0.05685 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.02023 0.00000 0.00000 -1.38682
|
|
10 7PY 0.00000 0.00000 -0.02023 0.00000 0.00000
|
|
11 7PZ -0.02023 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.40348 0.00000 0.00000 -13.84774
|
|
13 8PY 0.00000 0.00000 -0.40348 0.00000 0.00000
|
|
14 8PZ -0.40348 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.08214 0.00000 0.00000 -1.49324
|
|
16 9PY 0.00000 0.00000 1.08214 0.00000 0.00000
|
|
17 9PZ 1.08214 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 0.01393 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01393 0.00000 0.00000 0.00133
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.01393 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 -0.85927 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.85927 0.00000 0.00000 -1.22119
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.85927 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 -5.38058 0.00000 0.00000
|
|
30 12D-1 0.00000 -5.38058 0.00000 0.00000 -4.37093
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -5.38058 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.02016 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01234 0.00000 0.00000 -0.02267
|
|
35 13F-1 0.00000 0.00000 -0.01234 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 0.06506 0.00000
|
|
38 13F+3 0.00000 0.01594 0.00000 0.00000 0.02927
|
|
39 13F-3 0.00000 0.00000 -0.01594 0.00000 0.00000
|
|
40 14F 0 0.23624 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.14467 0.00000 0.00000 -0.19271
|
|
42 14F-1 0.00000 0.00000 -0.14467 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 0.48496 0.00000
|
|
45 14F+3 0.00000 0.18676 0.00000 0.00000 0.24879
|
|
46 14F-3 0.00000 0.00000 -0.18676 0.00000 0.00000
|
|
47 2 H 1S -0.00392 -0.00392 -0.00392 0.02558 0.01563
|
|
48 2S 0.78261 0.78261 0.78261 -1.57237 1.53427
|
|
49 3S 5.60098 5.60098 5.60098 -6.94628 20.06591
|
|
50 4S -0.73562 -0.73562 -0.73562 -0.83495 1.67932
|
|
51 5PX -0.01078 -0.00163 -0.01078 -0.00501 -0.00334
|
|
52 5PY -0.01078 -0.01078 -0.00163 -0.00501 0.00892
|
|
53 5PZ -0.00163 -0.01078 -0.01078 -0.00501 0.00892
|
|
54 6PX -0.01964 -0.23864 -0.01964 0.30416 -0.44337
|
|
55 6PY -0.01964 -0.01964 -0.23864 0.30416 -0.34461
|
|
56 6PZ -0.23864 -0.01964 -0.01964 0.30416 -0.34461
|
|
57 7PX 0.91520 -2.41873 0.91520 1.31633 -4.91867
|
|
58 7PY 0.91520 0.91520 -2.41873 1.31633 -2.82255
|
|
59 7PZ -2.41873 0.91520 0.91520 1.31633 -2.82255
|
|
60 8D 0 -0.00216 0.00108 0.00108 0.00000 -0.00262
|
|
61 8D+1 0.00825 0.00825 -0.00506 -0.01266 0.01598
|
|
62 8D-1 0.00825 -0.00506 0.00825 -0.01266 0.01366
|
|
63 8D+2 0.00000 -0.00187 0.00187 0.00000 0.00453
|
|
64 8D-2 -0.00506 0.00825 0.00825 -0.01266 0.01598
|
|
65 9D 0 0.27775 -0.13888 -0.13888 0.00000 -0.04371
|
|
66 9D+1 -0.02573 -0.02573 -0.05422 -0.04158 0.15896
|
|
67 9D-1 -0.02573 -0.05422 -0.02573 -0.04158 0.09677
|
|
68 9D+2 0.00000 0.24054 -0.24054 0.00000 0.07570
|
|
69 9D-2 -0.05422 -0.02573 -0.02573 -0.04158 0.15896
|
|
70 3 H 1S -0.00392 0.00392 0.00392 0.02558 -0.01563
|
|
71 2S 0.78261 -0.78261 -0.78261 -1.57237 -1.53427
|
|
72 3S 5.60098 -5.60098 -5.60098 -6.94628 -20.06591
|
|
73 4S -0.73562 0.73562 0.73562 -0.83495 -1.67932
|
|
74 5PX 0.01078 -0.00163 -0.01078 0.00501 -0.00334
|
|
75 5PY 0.01078 -0.01078 -0.00163 0.00501 0.00892
|
|
76 5PZ -0.00163 0.01078 0.01078 -0.00501 -0.00892
|
|
77 6PX 0.01964 -0.23864 -0.01964 -0.30416 -0.44337
|
|
78 6PY 0.01964 -0.01964 -0.23864 -0.30416 -0.34461
|
|
79 6PZ -0.23864 0.01964 0.01964 0.30416 0.34461
|
|
80 7PX -0.91520 -2.41873 0.91520 -1.31633 -4.91867
|
|
81 7PY -0.91520 0.91520 -2.41873 -1.31633 -2.82255
|
|
82 7PZ -2.41873 -0.91520 -0.91520 1.31633 2.82255
|
|
83 8D 0 -0.00216 -0.00108 -0.00108 0.00000 0.00262
|
|
84 8D+1 -0.00825 0.00825 -0.00506 0.01266 0.01598
|
|
85 8D-1 -0.00825 -0.00506 0.00825 0.01266 0.01366
|
|
86 8D+2 0.00000 0.00187 -0.00187 0.00000 -0.00453
|
|
87 8D-2 -0.00506 -0.00825 -0.00825 -0.01266 -0.01598
|
|
88 9D 0 0.27775 0.13888 0.13888 0.00000 0.04371
|
|
89 9D+1 0.02573 -0.02573 -0.05422 0.04158 0.15896
|
|
90 9D-1 0.02573 -0.05422 -0.02573 0.04158 0.09677
|
|
91 9D+2 0.00000 -0.24054 0.24054 0.00000 -0.07570
|
|
92 9D-2 -0.05422 0.02573 0.02573 -0.04158 -0.15896
|
|
93 4 H 1S 0.00392 -0.00392 0.00392 0.02558 0.01563
|
|
94 2S -0.78261 0.78261 -0.78261 -1.57237 1.53427
|
|
95 3S -5.60098 5.60098 -5.60098 -6.94628 20.06591
|
|
96 4S 0.73562 -0.73562 0.73562 -0.83495 1.67932
|
|
97 5PX 0.01078 -0.00163 0.01078 -0.00501 -0.00334
|
|
98 5PY -0.01078 0.01078 -0.00163 0.00501 -0.00892
|
|
99 5PZ -0.00163 0.01078 -0.01078 0.00501 -0.00892
|
|
100 6PX 0.01964 -0.23864 0.01964 0.30416 -0.44337
|
|
101 6PY -0.01964 0.01964 -0.23864 -0.30416 0.34461
|
|
102 6PZ -0.23864 0.01964 -0.01964 -0.30416 0.34461
|
|
103 7PX -0.91520 -2.41873 -0.91520 1.31633 -4.91867
|
|
104 7PY 0.91520 -0.91520 -2.41873 -1.31633 2.82255
|
|
105 7PZ -2.41873 -0.91520 0.91520 -1.31633 2.82255
|
|
106 8D 0 0.00216 0.00108 -0.00108 0.00000 -0.00262
|
|
107 8D+1 0.00825 -0.00825 -0.00506 0.01266 -0.01598
|
|
108 8D-1 -0.00825 -0.00506 -0.00825 -0.01266 0.01366
|
|
109 8D+2 0.00000 -0.00187 -0.00187 0.00000 0.00453
|
|
110 8D-2 -0.00506 -0.00825 0.00825 0.01266 -0.01598
|
|
111 9D 0 -0.27775 -0.13888 0.13888 0.00000 -0.04371
|
|
112 9D+1 -0.02573 0.02573 -0.05422 0.04158 -0.15896
|
|
113 9D-1 0.02573 -0.05422 0.02573 -0.04158 0.09677
|
|
114 9D+2 0.00000 0.24054 0.24054 0.00000 0.07570
|
|
115 9D-2 -0.05422 0.02573 -0.02573 0.04158 -0.15896
|
|
116 5 H 1S 0.00392 0.00392 -0.00392 0.02558 -0.01563
|
|
117 2S -0.78261 -0.78261 0.78261 -1.57237 -1.53427
|
|
118 3S -5.60098 -5.60098 5.60098 -6.94628 -20.06591
|
|
119 4S 0.73562 0.73562 -0.73562 -0.83495 -1.67932
|
|
120 5PX -0.01078 -0.00163 0.01078 0.00501 -0.00334
|
|
121 5PY 0.01078 0.01078 -0.00163 -0.00501 -0.00892
|
|
122 5PZ -0.00163 -0.01078 0.01078 0.00501 0.00892
|
|
123 6PX -0.01964 -0.23864 0.01964 -0.30416 -0.44337
|
|
124 6PY 0.01964 0.01964 -0.23864 0.30416 0.34461
|
|
125 6PZ -0.23864 -0.01964 0.01964 -0.30416 -0.34461
|
|
126 7PX 0.91520 -2.41873 -0.91520 -1.31633 -4.91867
|
|
127 7PY -0.91520 -0.91520 -2.41873 1.31633 2.82255
|
|
128 7PZ -2.41873 0.91520 -0.91520 -1.31633 -2.82255
|
|
129 8D 0 0.00216 -0.00108 0.00108 0.00000 0.00262
|
|
130 8D+1 -0.00825 -0.00825 -0.00506 -0.01266 -0.01598
|
|
131 8D-1 0.00825 -0.00506 -0.00825 0.01266 0.01366
|
|
132 8D+2 0.00000 0.00187 0.00187 0.00000 -0.00453
|
|
133 8D-2 -0.00506 0.00825 -0.00825 0.01266 0.01598
|
|
134 9D 0 -0.27775 0.13888 -0.13888 0.00000 0.04371
|
|
135 9D+1 0.02573 0.02573 -0.05422 -0.04158 -0.15896
|
|
136 9D-1 -0.02573 -0.05422 0.02573 0.04158 0.09677
|
|
137 9D+2 0.00000 -0.24054 -0.24054 0.00000 -0.07570
|
|
138 9D-2 -0.05422 -0.02573 0.02573 0.04158 0.15896
|
|
31 32 33 34 35
|
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 0.46223 0.46223 0.50007 0.50007 0.67705
|
|
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 0.00841
|
|
7 6PY 0.00000 -0.13357 0.00000 0.00000 0.00000
|
|
8 6PZ -0.13357 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.31404
|
|
10 7PY 0.00000 -1.38682 0.00000 0.00000 0.00000
|
|
11 7PZ -1.38682 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.64147
|
|
13 8PY 0.00000 -13.84774 0.00000 0.00000 0.00000
|
|
14 8PZ -13.84774 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.92783
|
|
16 9PY 0.00000 -1.49324 0.00000 0.00000 0.00000
|
|
17 9PZ -1.49324 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00019 0.01444 0.00000
|
|
19 10D+1 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05113
|
|
21 10D+2 0.00000 0.00000 0.01444 -0.00019 0.00000
|
|
22 10D-2 0.00133 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00797 0.61232 0.00000
|
|
24 11D+1 0.00000 -1.22119 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.63621
|
|
26 11D+2 0.00000 0.00000 0.61232 -0.00797 0.00000
|
|
27 11D-2 -1.22119 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.11966 9.19734 0.00000
|
|
29 12D+1 0.00000 -4.37093 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.47610
|
|
31 12D+2 0.00000 0.00000 9.19734 -0.11966 0.00000
|
|
32 12D-2 -4.37093 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.03702 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01012
|
|
35 13F-1 0.00000 -0.02267 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 -0.01307
|
|
39 13F-3 0.00000 -0.02927 0.00000 0.00000 0.00000
|
|
40 14F 0 0.31470 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.33752
|
|
42 14F-1 0.00000 -0.19271 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 -0.43574
|
|
46 14F-3 0.00000 -0.24879 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01563 0.01563 0.00000 0.00000 -0.05469
|
|
48 2S 1.53427 1.53427 0.00000 0.00000 -1.83374
|
|
49 3S 20.06591 20.06591 0.00000 0.00000 2.11317
|
|
50 4S 1.67932 1.67932 0.00000 0.00000 -1.08326
|
|
51 5PX 0.00892 0.00892 0.01999 -0.01189 0.02118
|
|
52 5PY 0.00892 -0.00334 -0.02029 -0.01136 0.02011
|
|
53 5PZ -0.00334 0.00892 0.00030 0.02325 0.02011
|
|
54 6PX -0.34461 -0.34461 -0.18384 0.10936 0.19066
|
|
55 6PY -0.34461 -0.44337 0.18663 0.10454 -0.08270
|
|
56 6PZ -0.44337 -0.34461 -0.00278 -0.21389 -0.08270
|
|
57 7PX -2.82255 -2.82255 -3.54167 2.10669 -2.21843
|
|
58 7PY -2.82255 -4.91867 3.59528 2.01383 -0.29083
|
|
59 7PZ -4.91867 -2.82255 -0.05361 -4.12052 -0.29083
|
|
60 8D 0 0.00524 -0.00262 0.00007 0.00566 0.00777
|
|
61 8D+1 0.01598 0.01366 0.00059 0.00033 -0.00880
|
|
62 8D-1 0.01598 0.01598 -0.00058 0.00034 0.01058
|
|
63 8D+2 0.00000 -0.00453 0.00566 -0.00007 -0.01347
|
|
64 8D-2 0.01366 0.01598 -0.00001 -0.00067 -0.00880
|
|
65 9D 0 0.08741 -0.04371 0.00225 0.17261 -0.06242
|
|
66 9D+1 0.15896 0.09677 0.18086 0.10131 0.04778
|
|
67 9D-1 0.15896 0.15896 -0.17817 0.10598 0.06613
|
|
68 9D+2 0.00000 -0.07570 0.17261 -0.00225 0.10811
|
|
69 9D-2 0.09677 0.15896 -0.00270 -0.20729 0.04778
|
|
70 3 H 1S 0.01563 -0.01563 0.00000 0.00000 0.05469
|
|
71 2S 1.53427 -1.53427 0.00000 0.00000 1.83374
|
|
72 3S 20.06591 -20.06591 0.00000 0.00000 -2.11317
|
|
73 4S 1.67932 -1.67932 0.00000 0.00000 1.08326
|
|
74 5PX -0.00892 0.00892 -0.01999 0.01189 0.02118
|
|
75 5PY -0.00892 -0.00334 0.02029 0.01136 0.02011
|
|
76 5PZ -0.00334 -0.00892 0.00030 0.02325 -0.02011
|
|
77 6PX 0.34461 -0.34461 0.18384 -0.10936 0.19066
|
|
78 6PY 0.34461 -0.44337 -0.18663 -0.10454 -0.08270
|
|
79 6PZ -0.44337 0.34461 -0.00278 -0.21389 0.08270
|
|
80 7PX 2.82255 -2.82255 3.54167 -2.10669 -2.21843
|
|
81 7PY 2.82255 -4.91867 -3.59528 -2.01383 -0.29083
|
|
82 7PZ -4.91867 2.82255 -0.05361 -4.12052 0.29083
|
|
83 8D 0 0.00524 0.00262 0.00007 0.00566 -0.00777
|
|
84 8D+1 -0.01598 0.01366 -0.00059 -0.00033 -0.00880
|
|
85 8D-1 -0.01598 0.01598 0.00058 -0.00034 0.01058
|
|
86 8D+2 0.00000 0.00453 0.00566 -0.00007 0.01347
|
|
87 8D-2 0.01366 -0.01598 -0.00001 -0.00067 0.00880
|
|
88 9D 0 0.08741 0.04371 0.00225 0.17261 0.06242
|
|
89 9D+1 -0.15896 0.09677 -0.18086 -0.10131 0.04778
|
|
90 9D-1 -0.15896 0.15896 0.17817 -0.10598 0.06613
|
|
91 9D+2 0.00000 0.07570 0.17261 -0.00225 -0.10811
|
|
92 9D-2 0.09677 -0.15896 -0.00270 -0.20729 -0.04778
|
|
93 4 H 1S -0.01563 -0.01563 0.00000 0.00000 -0.05469
|
|
94 2S -1.53427 -1.53427 0.00000 0.00000 -1.83374
|
|
95 3S -20.06591 -20.06591 0.00000 0.00000 2.11317
|
|
96 4S -1.67932 -1.67932 0.00000 0.00000 -1.08326
|
|
97 5PX -0.00892 -0.00892 0.01999 -0.01189 0.02118
|
|
98 5PY 0.00892 -0.00334 0.02029 0.01136 -0.02011
|
|
99 5PZ -0.00334 0.00892 -0.00030 -0.02325 -0.02011
|
|
100 6PX 0.34461 0.34461 -0.18384 0.10936 0.19066
|
|
101 6PY -0.34461 -0.44337 -0.18663 -0.10454 0.08270
|
|
102 6PZ -0.44337 -0.34461 0.00278 0.21389 0.08270
|
|
103 7PX 2.82255 2.82255 -3.54167 2.10669 -2.21843
|
|
104 7PY -2.82255 -4.91867 -3.59528 -2.01383 0.29083
|
|
105 7PZ -4.91867 -2.82255 0.05361 4.12052 0.29083
|
|
106 8D 0 -0.00524 0.00262 0.00007 0.00566 0.00777
|
|
107 8D+1 0.01598 0.01366 -0.00059 -0.00033 0.00880
|
|
108 8D-1 -0.01598 -0.01598 -0.00058 0.00034 0.01058
|
|
109 8D+2 0.00000 0.00453 0.00566 -0.00007 -0.01347
|
|
110 8D-2 0.01366 0.01598 0.00001 0.00067 0.00880
|
|
111 9D 0 -0.08741 0.04371 0.00225 0.17261 -0.06242
|
|
112 9D+1 0.15896 0.09677 -0.18086 -0.10131 -0.04778
|
|
113 9D-1 -0.15896 -0.15896 -0.17817 0.10598 0.06613
|
|
114 9D+2 0.00000 0.07570 0.17261 -0.00225 0.10811
|
|
115 9D-2 0.09677 0.15896 0.00270 0.20729 -0.04778
|
|
116 5 H 1S -0.01563 0.01563 0.00000 0.00000 0.05469
|
|
117 2S -1.53427 1.53427 0.00000 0.00000 1.83374
|
|
118 3S -20.06591 20.06591 0.00000 0.00000 -2.11317
|
|
119 4S -1.67932 1.67932 0.00000 0.00000 1.08326
|
|
120 5PX 0.00892 -0.00892 -0.01999 0.01189 0.02118
|
|
121 5PY -0.00892 -0.00334 -0.02029 -0.01136 -0.02011
|
|
122 5PZ -0.00334 -0.00892 -0.00030 -0.02325 0.02011
|
|
123 6PX -0.34461 0.34461 0.18384 -0.10936 0.19066
|
|
124 6PY 0.34461 -0.44337 0.18663 0.10454 0.08270
|
|
125 6PZ -0.44337 0.34461 0.00278 0.21389 -0.08270
|
|
126 7PX -2.82255 2.82255 3.54167 -2.10669 -2.21843
|
|
127 7PY 2.82255 -4.91867 3.59528 2.01383 0.29083
|
|
128 7PZ -4.91867 2.82255 0.05361 4.12052 -0.29083
|
|
129 8D 0 -0.00524 -0.00262 0.00007 0.00566 -0.00777
|
|
130 8D+1 -0.01598 0.01366 0.00059 0.00033 0.00880
|
|
131 8D-1 0.01598 -0.01598 0.00058 -0.00034 0.01058
|
|
132 8D+2 0.00000 -0.00453 0.00566 -0.00007 0.01347
|
|
133 8D-2 0.01366 -0.01598 0.00001 0.00067 -0.00880
|
|
134 9D 0 -0.08741 -0.04371 0.00225 0.17261 0.06242
|
|
135 9D+1 -0.15896 0.09677 0.18086 0.10131 -0.04778
|
|
136 9D-1 0.15896 -0.15896 0.17817 -0.10598 0.06613
|
|
137 9D+2 0.00000 -0.07570 0.17261 -0.00225 -0.10811
|
|
138 9D-2 0.09677 -0.15896 0.00270 0.20729 0.04778
|
|
36 37 38 39 40
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.67705 0.67705 0.79431 0.83118 0.83118
|
|
1 1 C 1S 0.00000 0.00000 0.08764 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.49322 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.56746 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 22.34866 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 8.20338 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.26433 0.00000
|
|
7 6PY 0.00841 0.00000 0.00000 0.00000 -0.26433
|
|
8 6PZ 0.00000 0.00841 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.23189 0.00000
|
|
10 7PY 0.31404 0.00000 0.00000 0.00000 -0.23189
|
|
11 7PZ 0.00000 0.31404 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 16.45369 0.00000
|
|
13 8PY 4.64147 0.00000 0.00000 0.00000 16.45369
|
|
14 8PZ 0.00000 4.64147 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 2.91085 0.00000
|
|
16 9PY 1.92783 0.00000 0.00000 0.00000 2.91085
|
|
17 9PZ 0.00000 1.92783 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.05113 0.00000 0.00000 0.00000 0.00276
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00276 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.05113 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.63621 0.00000 0.00000 0.00000 0.08545
|
|
25 11D-1 0.00000 0.00000 0.00000 0.08545 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.63621 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.47610 0.00000 0.00000 0.00000 2.93136
|
|
30 12D-1 0.00000 0.00000 0.00000 2.93136 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.47610 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.01653 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.01216 0.00000
|
|
35 13F-1 0.01012 0.00000 0.00000 0.00000 0.01216
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.13680 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.01570 0.00000
|
|
39 13F-3 0.01307 0.00000 0.00000 0.00000 0.01570
|
|
40 14F 0 0.00000 -0.55117 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.18187 0.00000
|
|
42 14F-1 0.33752 0.00000 0.00000 0.00000 -0.18187
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 1.12497 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.23479 0.00000
|
|
46 14F-3 0.43574 0.00000 0.00000 0.00000 -0.23479
|
|
47 2 H 1S -0.05469 -0.05469 0.12556 0.03372 0.03372
|
|
48 2S -1.83374 -1.83374 -2.49554 -0.47371 -0.47371
|
|
49 3S 2.11317 2.11317 -6.10703 -13.30958 -13.30958
|
|
50 4S -1.08326 -1.08326 -0.53265 -1.71156 -1.71156
|
|
51 5PX 0.02011 0.02011 0.00682 0.03374 -0.01036
|
|
52 5PY 0.02118 0.02011 0.00682 -0.01036 0.03374
|
|
53 5PZ 0.02011 0.02118 0.00682 -0.01036 -0.01036
|
|
54 6PX -0.08270 -0.08270 0.64050 -0.20490 0.28807
|
|
55 6PY 0.19066 -0.08270 0.64050 0.28807 -0.20490
|
|
56 6PZ -0.08270 0.19066 0.64050 0.28807 0.28807
|
|
57 7PX -0.29083 -0.29083 0.30804 0.86861 1.71983
|
|
58 7PY -2.21843 -0.29083 0.30804 1.71983 0.86861
|
|
59 7PZ -0.29083 -2.21843 0.30804 1.71983 1.71983
|
|
60 8D 0 0.00777 -0.01555 0.00000 0.00068 0.00068
|
|
61 8D+1 0.01058 -0.00880 -0.03914 -0.01120 -0.01167
|
|
62 8D-1 -0.00880 -0.00880 -0.03914 -0.01167 -0.01120
|
|
63 8D+2 0.01347 0.00000 0.00000 -0.00118 0.00118
|
|
64 8D-2 -0.00880 0.01058 -0.03914 -0.01120 -0.01120
|
|
65 9D 0 -0.06242 0.12484 0.00000 -0.12671 -0.12671
|
|
66 9D+1 0.06613 0.04778 0.17145 0.37172 -0.14661
|
|
67 9D-1 0.04778 0.04778 0.17145 -0.14661 0.37172
|
|
68 9D+2 -0.10811 0.00000 0.00000 0.21947 -0.21947
|
|
69 9D-2 0.04778 0.06613 0.17145 0.37172 0.37172
|
|
70 3 H 1S 0.05469 -0.05469 0.12556 -0.03372 -0.03372
|
|
71 2S 1.83374 -1.83374 -2.49554 0.47371 0.47371
|
|
72 3S -2.11317 2.11317 -6.10703 13.30958 13.30958
|
|
73 4S 1.08326 -1.08326 -0.53265 1.71156 1.71156
|
|
74 5PX 0.02011 -0.02011 -0.00682 0.03374 -0.01036
|
|
75 5PY 0.02118 -0.02011 -0.00682 -0.01036 0.03374
|
|
76 5PZ -0.02011 0.02118 0.00682 0.01036 0.01036
|
|
77 6PX -0.08270 0.08270 -0.64050 -0.20490 0.28807
|
|
78 6PY 0.19066 0.08270 -0.64050 0.28807 -0.20490
|
|
79 6PZ 0.08270 0.19066 0.64050 -0.28807 -0.28807
|
|
80 7PX -0.29083 0.29083 -0.30804 0.86861 1.71983
|
|
81 7PY -2.21843 0.29083 -0.30804 1.71983 0.86861
|
|
82 7PZ 0.29083 -2.21843 0.30804 -1.71983 -1.71983
|
|
83 8D 0 -0.00777 -0.01555 0.00000 -0.00068 -0.00068
|
|
84 8D+1 0.01058 0.00880 0.03914 -0.01120 -0.01167
|
|
85 8D-1 -0.00880 0.00880 0.03914 -0.01167 -0.01120
|
|
86 8D+2 -0.01347 0.00000 0.00000 0.00118 -0.00118
|
|
87 8D-2 0.00880 0.01058 -0.03914 0.01120 0.01120
|
|
88 9D 0 0.06242 0.12484 0.00000 0.12671 0.12671
|
|
89 9D+1 0.06613 -0.04778 -0.17145 0.37172 -0.14661
|
|
90 9D-1 0.04778 -0.04778 -0.17145 -0.14661 0.37172
|
|
91 9D+2 0.10811 0.00000 0.00000 -0.21947 0.21947
|
|
92 9D-2 -0.04778 0.06613 0.17145 -0.37172 -0.37172
|
|
93 4 H 1S 0.05469 0.05469 0.12556 0.03372 -0.03372
|
|
94 2S 1.83374 1.83374 -2.49554 -0.47371 0.47371
|
|
95 3S -2.11317 -2.11317 -6.10703 -13.30958 13.30958
|
|
96 4S 1.08326 1.08326 -0.53265 -1.71156 1.71156
|
|
97 5PX -0.02011 -0.02011 0.00682 0.03374 0.01036
|
|
98 5PY 0.02118 0.02011 -0.00682 0.01036 0.03374
|
|
99 5PZ 0.02011 0.02118 -0.00682 0.01036 -0.01036
|
|
100 6PX 0.08270 0.08270 0.64050 -0.20490 -0.28807
|
|
101 6PY 0.19066 -0.08270 -0.64050 -0.28807 -0.20490
|
|
102 6PZ -0.08270 0.19066 -0.64050 -0.28807 0.28807
|
|
103 7PX 0.29083 0.29083 0.30804 0.86861 -1.71983
|
|
104 7PY -2.21843 -0.29083 -0.30804 -1.71983 0.86861
|
|
105 7PZ -0.29083 -2.21843 -0.30804 -1.71983 1.71983
|
|
106 8D 0 -0.00777 0.01555 0.00000 0.00068 -0.00068
|
|
107 8D+1 0.01058 -0.00880 0.03914 0.01120 -0.01167
|
|
108 8D-1 0.00880 0.00880 -0.03914 -0.01167 0.01120
|
|
109 8D+2 -0.01347 0.00000 0.00000 -0.00118 -0.00118
|
|
110 8D-2 -0.00880 0.01058 0.03914 0.01120 -0.01120
|
|
111 9D 0 0.06242 -0.12484 0.00000 -0.12671 0.12671
|
|
112 9D+1 0.06613 0.04778 -0.17145 -0.37172 -0.14661
|
|
113 9D-1 -0.04778 -0.04778 0.17145 -0.14661 -0.37172
|
|
114 9D+2 0.10811 0.00000 0.00000 0.21947 0.21947
|
|
115 9D-2 0.04778 0.06613 -0.17145 -0.37172 0.37172
|
|
116 5 H 1S -0.05469 0.05469 0.12556 -0.03372 0.03372
|
|
117 2S -1.83374 1.83374 -2.49554 0.47371 -0.47371
|
|
118 3S 2.11317 -2.11317 -6.10703 13.30958 -13.30958
|
|
119 4S -1.08326 1.08326 -0.53265 1.71156 -1.71156
|
|
120 5PX -0.02011 0.02011 -0.00682 0.03374 0.01036
|
|
121 5PY 0.02118 -0.02011 0.00682 0.01036 0.03374
|
|
122 5PZ -0.02011 0.02118 -0.00682 -0.01036 0.01036
|
|
123 6PX 0.08270 -0.08270 -0.64050 -0.20490 -0.28807
|
|
124 6PY 0.19066 0.08270 0.64050 -0.28807 -0.20490
|
|
125 6PZ 0.08270 0.19066 -0.64050 0.28807 -0.28807
|
|
126 7PX 0.29083 -0.29083 -0.30804 0.86861 -1.71983
|
|
127 7PY -2.21843 0.29083 0.30804 -1.71983 0.86861
|
|
128 7PZ 0.29083 -2.21843 -0.30804 1.71983 -1.71983
|
|
129 8D 0 0.00777 0.01555 0.00000 -0.00068 0.00068
|
|
130 8D+1 0.01058 0.00880 -0.03914 0.01120 -0.01167
|
|
131 8D-1 0.00880 -0.00880 0.03914 -0.01167 0.01120
|
|
132 8D+2 0.01347 0.00000 0.00000 0.00118 0.00118
|
|
133 8D-2 0.00880 0.01058 0.03914 -0.01120 0.01120
|
|
134 9D 0 -0.06242 -0.12484 0.00000 0.12671 -0.12671
|
|
135 9D+1 0.06613 -0.04778 0.17145 -0.37172 -0.14661
|
|
136 9D-1 -0.04778 0.04778 -0.17145 -0.14661 -0.37172
|
|
137 9D+2 -0.10811 0.00000 0.00000 -0.21947 -0.21947
|
|
138 9D-2 -0.04778 0.06613 -0.17145 0.37172 -0.37172
|
|
41 42 43 44 45
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 0.83118 0.89238 0.89238 0.89238 0.96825
|
|
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 0.00000
|
|
8 6PZ -0.26433 0.00000 0.00000 0.00000 -0.15994
|
|
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 -0.23189 0.00000 0.00000 0.00000 1.26924
|
|
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 16.45369 0.00000 0.00000 0.00000 5.89904
|
|
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 2.91085 0.00000 0.00000 0.00000 0.48946
|
|
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 0.00276 0.00000 0.00000 0.00000 0.07345
|
|
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 0.08545 0.00000 0.00000 0.00000 0.70680
|
|
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 2.93136 0.00000 0.00000 0.00000 -2.35539
|
|
33 13F 0 -0.01986 0.00000 0.00000 0.00000 0.00725
|
|
34 13F+1 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00126 0.00000
|
|
36 13F+2 0.00000 -0.00160 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 0.00098 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00098 0.00000
|
|
40 14F 0 0.29699 0.00000 0.00000 0.00000 -0.72566
|
|
41 14F+1 0.00000 0.00000 0.85999 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.85999 0.00000
|
|
43 14F+2 0.00000 -1.08781 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 0.66614 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.66614 0.00000
|
|
47 2 H 1S 0.03372 0.00000 0.00000 0.00000 0.04472
|
|
48 2S -0.47371 0.00000 0.00000 0.00000 -1.07605
|
|
49 3S -13.30958 0.00000 0.00000 0.00000 -4.94456
|
|
50 4S -1.71156 0.00000 0.00000 0.00000 -0.61123
|
|
51 5PX -0.01036 -0.03095 0.00000 -0.03095 -0.00608
|
|
52 5PY -0.01036 0.03095 -0.03095 0.00000 -0.00608
|
|
53 5PZ 0.03374 0.00000 0.03095 0.03095 -0.01028
|
|
54 6PX 0.28807 0.39883 0.00000 0.39883 0.32508
|
|
55 6PY 0.28807 -0.39883 0.39883 0.00000 0.32508
|
|
56 6PZ -0.20490 0.00000 -0.39883 -0.39883 0.44107
|
|
57 7PX 1.71983 1.27792 0.00000 1.27792 1.94868
|
|
58 7PY 1.71983 -1.27792 1.27792 0.00000 1.94868
|
|
59 7PZ 0.86861 0.00000 -1.27792 -1.27792 0.74089
|
|
60 8D 0 -0.00137 0.00000 -0.00388 -0.00388 -0.01202
|
|
61 8D+1 -0.01120 0.01118 -0.01118 0.00000 -0.00587
|
|
62 8D-1 -0.01120 -0.01118 0.00000 -0.01118 -0.00587
|
|
63 8D+2 0.00000 0.00448 -0.00224 0.00224 0.00000
|
|
64 8D-2 -0.01167 0.00000 0.01118 0.01118 -0.02330
|
|
65 9D 0 0.25343 0.00000 0.74717 0.74717 0.50758
|
|
66 9D+1 0.37172 -0.41506 0.41506 0.00000 -0.56472
|
|
67 9D-1 0.37172 0.41506 0.00000 0.41506 -0.56472
|
|
68 9D+2 0.00000 -0.86276 0.43138 -0.43138 0.00000
|
|
69 9D-2 -0.14661 0.00000 -0.41506 -0.41506 0.05857
|
|
70 3 H 1S 0.03372 0.00000 0.00000 0.00000 0.04472
|
|
71 2S -0.47371 0.00000 0.00000 0.00000 -1.07605
|
|
72 3S -13.30958 0.00000 0.00000 0.00000 -4.94456
|
|
73 4S -1.71156 0.00000 0.00000 0.00000 -0.61123
|
|
74 5PX 0.01036 0.03095 0.00000 -0.03095 0.00608
|
|
75 5PY 0.01036 -0.03095 -0.03095 0.00000 0.00608
|
|
76 5PZ 0.03374 0.00000 -0.03095 -0.03095 -0.01028
|
|
77 6PX -0.28807 -0.39883 0.00000 0.39883 -0.32508
|
|
78 6PY -0.28807 0.39883 0.39883 0.00000 -0.32508
|
|
79 6PZ -0.20490 0.00000 0.39883 0.39883 0.44107
|
|
80 7PX -1.71983 -1.27792 0.00000 1.27792 -1.94868
|
|
81 7PY -1.71983 1.27792 1.27792 0.00000 -1.94868
|
|
82 7PZ 0.86861 0.00000 1.27792 1.27792 0.74089
|
|
83 8D 0 -0.00137 0.00000 0.00388 0.00388 -0.01202
|
|
84 8D+1 0.01120 -0.01118 -0.01118 0.00000 0.00587
|
|
85 8D-1 0.01120 0.01118 0.00000 -0.01118 0.00587
|
|
86 8D+2 0.00000 0.00448 0.00224 -0.00224 0.00000
|
|
87 8D-2 -0.01167 0.00000 -0.01118 -0.01118 -0.02330
|
|
88 9D 0 0.25343 0.00000 -0.74717 -0.74717 0.50758
|
|
89 9D+1 -0.37172 0.41506 0.41506 0.00000 0.56472
|
|
90 9D-1 -0.37172 -0.41506 0.00000 0.41506 0.56472
|
|
91 9D+2 0.00000 -0.86276 -0.43138 0.43138 0.00000
|
|
92 9D-2 -0.14661 0.00000 0.41506 0.41506 0.05857
|
|
93 4 H 1S -0.03372 0.00000 0.00000 0.00000 -0.04472
|
|
94 2S 0.47371 0.00000 0.00000 0.00000 1.07605
|
|
95 3S 13.30958 0.00000 0.00000 0.00000 4.94456
|
|
96 4S 1.71156 0.00000 0.00000 0.00000 0.61123
|
|
97 5PX 0.01036 0.03095 0.00000 0.03095 0.00608
|
|
98 5PY -0.01036 0.03095 0.03095 0.00000 -0.00608
|
|
99 5PZ 0.03374 0.00000 -0.03095 0.03095 -0.01028
|
|
100 6PX -0.28807 -0.39883 0.00000 -0.39883 -0.32508
|
|
101 6PY 0.28807 -0.39883 -0.39883 0.00000 0.32508
|
|
102 6PZ -0.20490 0.00000 0.39883 -0.39883 0.44107
|
|
103 7PX -1.71983 -1.27792 0.00000 -1.27792 -1.94868
|
|
104 7PY 1.71983 -1.27792 -1.27792 0.00000 1.94868
|
|
105 7PZ 0.86861 0.00000 1.27792 -1.27792 0.74089
|
|
106 8D 0 0.00137 0.00000 -0.00388 0.00388 0.01202
|
|
107 8D+1 -0.01120 0.01118 0.01118 0.00000 -0.00587
|
|
108 8D-1 0.01120 0.01118 0.00000 0.01118 0.00587
|
|
109 8D+2 0.00000 -0.00448 -0.00224 -0.00224 0.00000
|
|
110 8D-2 -0.01167 0.00000 -0.01118 0.01118 -0.02330
|
|
111 9D 0 -0.25343 0.00000 0.74717 -0.74717 -0.50758
|
|
112 9D+1 0.37172 -0.41506 -0.41506 0.00000 -0.56472
|
|
113 9D-1 -0.37172 -0.41506 0.00000 -0.41506 0.56472
|
|
114 9D+2 0.00000 0.86276 0.43138 0.43138 0.00000
|
|
115 9D-2 -0.14661 0.00000 0.41506 -0.41506 0.05857
|
|
116 5 H 1S -0.03372 0.00000 0.00000 0.00000 -0.04472
|
|
117 2S 0.47371 0.00000 0.00000 0.00000 1.07605
|
|
118 3S 13.30958 0.00000 0.00000 0.00000 4.94456
|
|
119 4S 1.71156 0.00000 0.00000 0.00000 0.61123
|
|
120 5PX -0.01036 -0.03095 0.00000 0.03095 -0.00608
|
|
121 5PY 0.01036 -0.03095 0.03095 0.00000 0.00608
|
|
122 5PZ 0.03374 0.00000 0.03095 -0.03095 -0.01028
|
|
123 6PX 0.28807 0.39883 0.00000 -0.39883 0.32508
|
|
124 6PY -0.28807 0.39883 -0.39883 0.00000 -0.32508
|
|
125 6PZ -0.20490 0.00000 -0.39883 0.39883 0.44107
|
|
126 7PX 1.71983 1.27792 0.00000 -1.27792 1.94868
|
|
127 7PY -1.71983 1.27792 -1.27792 0.00000 -1.94868
|
|
128 7PZ 0.86861 0.00000 -1.27792 1.27792 0.74089
|
|
129 8D 0 0.00137 0.00000 0.00388 -0.00388 0.01202
|
|
130 8D+1 0.01120 -0.01118 0.01118 0.00000 0.00587
|
|
131 8D-1 -0.01120 -0.01118 0.00000 0.01118 -0.00587
|
|
132 8D+2 0.00000 -0.00448 0.00224 0.00224 0.00000
|
|
133 8D-2 -0.01167 0.00000 0.01118 -0.01118 -0.02330
|
|
134 9D 0 -0.25343 0.00000 -0.74717 0.74717 -0.50758
|
|
135 9D+1 -0.37172 0.41506 -0.41506 0.00000 0.56472
|
|
136 9D-1 0.37172 0.41506 0.00000 -0.41506 -0.56472
|
|
137 9D+2 0.00000 0.86276 -0.43138 -0.43138 0.00000
|
|
138 9D-2 -0.14661 0.00000 -0.41506 0.41506 0.05857
|
|
46 47 48 49 50
|
|
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.96825 0.96825 0.97098 0.97098 0.97967
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12372
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.17301
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22708
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 33.81196
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.55950
|
|
6 6PX 0.00000 -0.15994 0.00000 0.00000 0.00000
|
|
7 6PY -0.15994 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.26924 0.00000 0.00000 0.00000
|
|
10 7PY 1.26924 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 5.89904 0.00000 0.00000 0.00000
|
|
13 8PY 5.89904 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.48946 0.00000 0.00000 0.00000
|
|
16 9PY 0.48946 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 -0.00080 0.06852 0.00000
|
|
19 10D+1 0.07345 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.07345 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.06852 0.00080 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.02184 -1.86387 0.00000
|
|
24 11D+1 0.70680 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.70680 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -1.86387 -0.02184 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.04478 3.82195 0.00000
|
|
29 12D+1 -2.35539 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -2.35539 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.82195 0.04478 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 -0.00444 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00444 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 0.09488
|
|
38 13F+3 0.00000 0.00573 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00573 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 0.44437 0.00000 0.00000 0.00000
|
|
42 14F-1 0.44437 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 0.80419
|
|
45 14F+3 0.00000 -0.57368 0.00000 0.00000 0.00000
|
|
46 14F-3 0.57368 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.04472 0.04472 0.00000 0.00000 0.04068
|
|
48 2S -1.07605 -1.07605 0.00000 0.00000 -2.95244
|
|
49 3S -4.94456 -4.94456 0.00000 0.00000 -7.34511
|
|
50 4S -0.61123 -0.61123 0.00000 0.00000 -0.44158
|
|
51 5PX -0.00608 -0.01028 0.00686 -0.00386 -0.00024
|
|
52 5PY -0.01028 -0.00608 -0.00677 -0.00402 -0.00024
|
|
53 5PZ -0.00608 -0.00608 -0.00009 0.00787 -0.00024
|
|
54 6PX 0.32508 0.44107 0.06495 -0.03649 0.52747
|
|
55 6PY 0.44107 0.32508 -0.06408 -0.03801 0.52747
|
|
56 6PZ 0.32508 0.32508 -0.00087 0.07450 0.52747
|
|
57 7PX 1.94868 0.74089 -0.97336 0.54686 1.44960
|
|
58 7PY 0.74089 1.94868 0.96028 0.56952 1.44960
|
|
59 7PZ 1.94868 1.94868 0.01308 -1.11638 1.44960
|
|
60 8D 0 0.00601 0.00601 0.00009 -0.00768 0.00000
|
|
61 8D+1 -0.02330 -0.00587 -0.01103 -0.00654 -0.01839
|
|
62 8D-1 -0.00587 -0.02330 0.01118 -0.00628 -0.01839
|
|
63 8D+2 0.01041 -0.01041 -0.00768 -0.00009 0.00000
|
|
64 8D-2 -0.00587 -0.00587 -0.00015 0.01282 -0.01839
|
|
65 9D 0 -0.25379 -0.25379 0.00756 -0.64490 0.00000
|
|
66 9D+1 0.05857 -0.56472 -0.32731 -0.19412 -0.23612
|
|
67 9D-1 -0.56472 0.05857 0.33177 -0.18640 -0.23612
|
|
68 9D+2 -0.43957 0.43957 -0.64490 -0.00756 0.00000
|
|
69 9D-2 -0.56472 -0.56472 -0.00446 0.38052 -0.23612
|
|
70 3 H 1S -0.04472 -0.04472 0.00000 0.00000 0.04068
|
|
71 2S 1.07605 1.07605 0.00000 0.00000 -2.95244
|
|
72 3S 4.94456 4.94456 0.00000 0.00000 -7.34511
|
|
73 4S 0.61123 0.61123 0.00000 0.00000 -0.44158
|
|
74 5PX -0.00608 -0.01028 -0.00686 0.00386 0.00024
|
|
75 5PY -0.01028 -0.00608 0.00677 0.00402 0.00024
|
|
76 5PZ 0.00608 0.00608 -0.00009 0.00787 -0.00024
|
|
77 6PX 0.32508 0.44107 -0.06495 0.03649 -0.52747
|
|
78 6PY 0.44107 0.32508 0.06408 0.03801 -0.52747
|
|
79 6PZ -0.32508 -0.32508 -0.00087 0.07450 0.52747
|
|
80 7PX 1.94868 0.74089 0.97336 -0.54686 -1.44960
|
|
81 7PY 0.74089 1.94868 -0.96028 -0.56952 -1.44960
|
|
82 7PZ -1.94868 -1.94868 0.01308 -1.11638 1.44960
|
|
83 8D 0 -0.00601 -0.00601 0.00009 -0.00768 0.00000
|
|
84 8D+1 -0.02330 -0.00587 0.01103 0.00654 0.01839
|
|
85 8D-1 -0.00587 -0.02330 -0.01118 0.00628 0.01839
|
|
86 8D+2 -0.01041 0.01041 -0.00768 -0.00009 0.00000
|
|
87 8D-2 0.00587 0.00587 -0.00015 0.01282 -0.01839
|
|
88 9D 0 0.25379 0.25379 0.00756 -0.64490 0.00000
|
|
89 9D+1 0.05857 -0.56472 0.32731 0.19412 0.23612
|
|
90 9D-1 -0.56472 0.05857 -0.33177 0.18640 0.23612
|
|
91 9D+2 0.43957 -0.43957 -0.64490 -0.00756 0.00000
|
|
92 9D-2 0.56472 0.56472 -0.00446 0.38052 -0.23612
|
|
93 4 H 1S -0.04472 0.04472 0.00000 0.00000 0.04068
|
|
94 2S 1.07605 -1.07605 0.00000 0.00000 -2.95244
|
|
95 3S 4.94456 -4.94456 0.00000 0.00000 -7.34511
|
|
96 4S 0.61123 -0.61123 0.00000 0.00000 -0.44158
|
|
97 5PX 0.00608 -0.01028 0.00686 -0.00386 -0.00024
|
|
98 5PY -0.01028 0.00608 0.00677 0.00402 0.00024
|
|
99 5PZ -0.00608 0.00608 0.00009 -0.00787 0.00024
|
|
100 6PX -0.32508 0.44107 0.06495 -0.03649 0.52747
|
|
101 6PY 0.44107 -0.32508 0.06408 0.03801 -0.52747
|
|
102 6PZ 0.32508 -0.32508 0.00087 -0.07450 -0.52747
|
|
103 7PX -1.94868 0.74089 -0.97336 0.54686 1.44960
|
|
104 7PY 0.74089 -1.94868 -0.96028 -0.56952 -1.44960
|
|
105 7PZ 1.94868 -1.94868 -0.01308 1.11638 -1.44960
|
|
106 8D 0 -0.00601 0.00601 0.00009 -0.00768 0.00000
|
|
107 8D+1 -0.02330 0.00587 0.01103 0.00654 0.01839
|
|
108 8D-1 0.00587 -0.02330 0.01118 -0.00628 -0.01839
|
|
109 8D+2 -0.01041 -0.01041 -0.00768 -0.00009 0.00000
|
|
110 8D-2 -0.00587 0.00587 0.00015 -0.01282 0.01839
|
|
111 9D 0 0.25379 -0.25379 0.00756 -0.64490 0.00000
|
|
112 9D+1 0.05857 0.56472 0.32731 0.19412 0.23612
|
|
113 9D-1 0.56472 0.05857 0.33177 -0.18640 -0.23612
|
|
114 9D+2 0.43957 0.43957 -0.64490 -0.00756 0.00000
|
|
115 9D-2 -0.56472 0.56472 0.00446 -0.38052 0.23612
|
|
116 5 H 1S 0.04472 -0.04472 0.00000 0.00000 0.04068
|
|
117 2S -1.07605 1.07605 0.00000 0.00000 -2.95244
|
|
118 3S -4.94456 4.94456 0.00000 0.00000 -7.34511
|
|
119 4S -0.61123 0.61123 0.00000 0.00000 -0.44158
|
|
120 5PX 0.00608 -0.01028 -0.00686 0.00386 0.00024
|
|
121 5PY -0.01028 0.00608 -0.00677 -0.00402 -0.00024
|
|
122 5PZ 0.00608 -0.00608 0.00009 -0.00787 0.00024
|
|
123 6PX -0.32508 0.44107 -0.06495 0.03649 -0.52747
|
|
124 6PY 0.44107 -0.32508 -0.06408 -0.03801 0.52747
|
|
125 6PZ -0.32508 0.32508 0.00087 -0.07450 -0.52747
|
|
126 7PX -1.94868 0.74089 0.97336 -0.54686 -1.44960
|
|
127 7PY 0.74089 -1.94868 0.96028 0.56952 1.44960
|
|
128 7PZ -1.94868 1.94868 -0.01308 1.11638 -1.44960
|
|
129 8D 0 0.00601 -0.00601 0.00009 -0.00768 0.00000
|
|
130 8D+1 -0.02330 0.00587 -0.01103 -0.00654 -0.01839
|
|
131 8D-1 0.00587 -0.02330 -0.01118 0.00628 0.01839
|
|
132 8D+2 0.01041 0.01041 -0.00768 -0.00009 0.00000
|
|
133 8D-2 0.00587 -0.00587 0.00015 -0.01282 0.01839
|
|
134 9D 0 -0.25379 0.25379 0.00756 -0.64490 0.00000
|
|
135 9D+1 0.05857 0.56472 -0.32731 -0.19412 -0.23612
|
|
136 9D-1 0.56472 0.05857 -0.33177 0.18640 0.23612
|
|
137 9D+2 -0.43957 -0.43957 -0.64490 -0.00756 0.00000
|
|
138 9D-2 0.56472 -0.56472 0.00446 -0.38052 0.23612
|
|
51 52 53 54 55
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.06985 1.06985 1.06985 1.08539 1.08539
|
|
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 0.22602 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.22602 0.00000 0.00000
|
|
8 6PZ 0.22602 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -2.47434 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -2.47434 0.00000 0.00000
|
|
11 7PZ -2.47434 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -9.05917 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -9.05917 0.00000 0.00000
|
|
14 8PZ -9.05917 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.12076 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.12076 0.00000 0.00000
|
|
17 9PZ 0.12076 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 -0.01148 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01148 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01148 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 -4.23486 0.00000 0.00000
|
|
25 11D-1 0.00000 -4.23486 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -4.23486 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 -4.62331 0.00000 0.00000
|
|
30 12D-1 0.00000 -4.62331 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -4.62331 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.13207 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.08088 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.08088 0.00962 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01217
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.10441 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.10441 -0.00745 0.00000
|
|
40 14F 0 1.17491 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.71948 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.71948 0.43783 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.55381
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.92885 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.92885 -0.33914 0.00000
|
|
47 2 H 1S -0.05256 -0.05256 -0.05256 0.00000 0.00000
|
|
48 2S 4.14851 4.14851 4.14851 0.00000 0.00000
|
|
49 3S 14.80475 14.80475 14.80475 0.00000 0.00000
|
|
50 4S 0.32553 0.32553 0.32553 0.00000 0.00000
|
|
51 5PX -0.01720 0.00904 -0.01720 -0.00850 0.00850
|
|
52 5PY -0.01720 -0.01720 0.00904 0.00000 -0.00850
|
|
53 5PZ 0.00904 -0.01720 -0.01720 0.00850 0.00000
|
|
54 6PX -0.78338 -1.49317 -0.78338 0.24079 -0.24079
|
|
55 6PY -0.78338 -0.78338 -1.49317 0.00000 0.24079
|
|
56 6PZ -1.49317 -0.78338 -0.78338 -0.24079 0.00000
|
|
57 7PX -1.45039 -4.33761 -1.45039 -0.16036 0.16036
|
|
58 7PY -1.45039 -1.45039 -4.33761 0.00000 -0.16036
|
|
59 7PZ -4.33761 -1.45039 -1.45039 0.16036 0.00000
|
|
60 8D 0 0.00724 -0.00362 -0.00362 -0.01557 0.00000
|
|
61 8D+1 0.04237 0.04237 0.02544 0.00000 0.02489
|
|
62 8D-1 0.04237 0.02544 0.04237 0.02489 -0.02489
|
|
63 8D+2 0.00000 0.00627 -0.00627 0.00899 -0.01798
|
|
64 8D-2 0.02544 0.04237 0.04237 -0.02489 0.00000
|
|
65 9D 0 0.85785 -0.42892 -0.42892 0.58459 0.00000
|
|
66 9D+1 0.57333 0.57333 0.15899 0.00000 -0.45872
|
|
67 9D-1 0.57333 0.15899 0.57333 -0.45872 0.45872
|
|
68 9D+2 0.00000 0.74292 -0.74292 -0.33751 0.67503
|
|
69 9D-2 0.15899 0.57333 0.57333 0.45872 0.00000
|
|
70 3 H 1S -0.05256 0.05256 0.05256 0.00000 0.00000
|
|
71 2S 4.14851 -4.14851 -4.14851 0.00000 0.00000
|
|
72 3S 14.80475 -14.80475 -14.80475 0.00000 0.00000
|
|
73 4S 0.32553 -0.32553 -0.32553 0.00000 0.00000
|
|
74 5PX 0.01720 0.00904 -0.01720 -0.00850 -0.00850
|
|
75 5PY 0.01720 -0.01720 0.00904 0.00000 0.00850
|
|
76 5PZ 0.00904 0.01720 0.01720 -0.00850 0.00000
|
|
77 6PX 0.78338 -1.49317 -0.78338 0.24079 0.24079
|
|
78 6PY 0.78338 -0.78338 -1.49317 0.00000 -0.24079
|
|
79 6PZ -1.49317 0.78338 0.78338 0.24079 0.00000
|
|
80 7PX 1.45039 -4.33761 -1.45039 -0.16036 -0.16036
|
|
81 7PY 1.45039 -1.45039 -4.33761 0.00000 0.16036
|
|
82 7PZ -4.33761 1.45039 1.45039 -0.16036 0.00000
|
|
83 8D 0 0.00724 0.00362 0.00362 0.01557 0.00000
|
|
84 8D+1 -0.04237 0.04237 0.02544 0.00000 -0.02489
|
|
85 8D-1 -0.04237 0.02544 0.04237 0.02489 0.02489
|
|
86 8D+2 0.00000 -0.00627 0.00627 -0.00899 -0.01798
|
|
87 8D-2 0.02544 -0.04237 -0.04237 0.02489 0.00000
|
|
88 9D 0 0.85785 0.42892 0.42892 -0.58459 0.00000
|
|
89 9D+1 -0.57333 0.57333 0.15899 0.00000 0.45872
|
|
90 9D-1 -0.57333 0.15899 0.57333 -0.45872 -0.45872
|
|
91 9D+2 0.00000 -0.74292 0.74292 0.33751 0.67503
|
|
92 9D-2 0.15899 -0.57333 -0.57333 -0.45872 0.00000
|
|
93 4 H 1S 0.05256 -0.05256 0.05256 0.00000 0.00000
|
|
94 2S -4.14851 4.14851 -4.14851 0.00000 0.00000
|
|
95 3S -14.80475 14.80475 -14.80475 0.00000 0.00000
|
|
96 4S -0.32553 0.32553 -0.32553 0.00000 0.00000
|
|
97 5PX 0.01720 0.00904 0.01720 0.00850 -0.00850
|
|
98 5PY -0.01720 0.01720 0.00904 0.00000 -0.00850
|
|
99 5PZ 0.00904 0.01720 -0.01720 0.00850 0.00000
|
|
100 6PX 0.78338 -1.49317 0.78338 -0.24079 0.24079
|
|
101 6PY -0.78338 0.78338 -1.49317 0.00000 0.24079
|
|
102 6PZ -1.49317 0.78338 -0.78338 -0.24079 0.00000
|
|
103 7PX 1.45039 -4.33761 1.45039 0.16036 -0.16036
|
|
104 7PY -1.45039 1.45039 -4.33761 0.00000 -0.16036
|
|
105 7PZ -4.33761 1.45039 -1.45039 0.16036 0.00000
|
|
106 8D 0 -0.00724 -0.00362 0.00362 0.01557 0.00000
|
|
107 8D+1 0.04237 -0.04237 0.02544 0.00000 0.02489
|
|
108 8D-1 -0.04237 0.02544 -0.04237 -0.02489 0.02489
|
|
109 8D+2 0.00000 0.00627 0.00627 -0.00899 0.01798
|
|
110 8D-2 0.02544 -0.04237 0.04237 -0.02489 0.00000
|
|
111 9D 0 -0.85785 -0.42892 0.42892 -0.58459 0.00000
|
|
112 9D+1 0.57333 -0.57333 0.15899 0.00000 -0.45872
|
|
113 9D-1 -0.57333 0.15899 -0.57333 0.45872 -0.45872
|
|
114 9D+2 0.00000 0.74292 0.74292 0.33751 -0.67503
|
|
115 9D-2 0.15899 -0.57333 0.57333 0.45872 0.00000
|
|
116 5 H 1S 0.05256 0.05256 -0.05256 0.00000 0.00000
|
|
117 2S -4.14851 -4.14851 4.14851 0.00000 0.00000
|
|
118 3S -14.80475 -14.80475 14.80475 0.00000 0.00000
|
|
119 4S -0.32553 -0.32553 0.32553 0.00000 0.00000
|
|
120 5PX -0.01720 0.00904 0.01720 0.00850 0.00850
|
|
121 5PY 0.01720 0.01720 0.00904 0.00000 0.00850
|
|
122 5PZ 0.00904 -0.01720 0.01720 -0.00850 0.00000
|
|
123 6PX -0.78338 -1.49317 0.78338 -0.24079 -0.24079
|
|
124 6PY 0.78338 0.78338 -1.49317 0.00000 -0.24079
|
|
125 6PZ -1.49317 -0.78338 0.78338 0.24079 0.00000
|
|
126 7PX -1.45039 -4.33761 1.45039 0.16036 0.16036
|
|
127 7PY 1.45039 1.45039 -4.33761 0.00000 0.16036
|
|
128 7PZ -4.33761 -1.45039 1.45039 -0.16036 0.00000
|
|
129 8D 0 -0.00724 0.00362 -0.00362 -0.01557 0.00000
|
|
130 8D+1 -0.04237 -0.04237 0.02544 0.00000 -0.02489
|
|
131 8D-1 0.04237 0.02544 -0.04237 -0.02489 -0.02489
|
|
132 8D+2 0.00000 -0.00627 -0.00627 0.00899 0.01798
|
|
133 8D-2 0.02544 0.04237 -0.04237 0.02489 0.00000
|
|
134 9D 0 -0.85785 0.42892 -0.42892 0.58459 0.00000
|
|
135 9D+1 -0.57333 -0.57333 0.15899 0.00000 0.45872
|
|
136 9D-1 0.57333 0.15899 -0.57333 0.45872 0.45872
|
|
137 9D+2 0.00000 -0.74292 -0.74292 -0.33751 -0.67503
|
|
138 9D-2 0.15899 0.57333 -0.57333 -0.45872 0.00000
|
|
56 57 58 59 60
|
|
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.08539 1.11807 1.11807 1.21441 1.21441
|
|
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 -0.01540
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.01540 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.77878
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.77878 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -6.08833
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -6.08833 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.40779
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.40779 0.00000
|
|
18 10D 0 0.00000 -0.00093 -0.09070 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 0.08896
|
|
21 10D+2 0.00000 -0.09070 0.00093 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.08896 0.00000
|
|
23 11D 0 0.00000 0.01288 1.25105 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 -1.92764
|
|
26 11D+2 0.00000 1.25105 -0.01288 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.92764 0.00000
|
|
28 12D 0 0.00000 0.07664 7.44595 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 -0.46862
|
|
31 12D+2 0.00000 7.44595 -0.07664 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.46862 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01590 0.00000
|
|
34 13F+1 0.00962 0.00000 0.00000 0.00000 0.00974
|
|
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 0.00745 0.00000 0.00000 0.00000 -0.01257
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 1.66368 0.00000
|
|
41 14F+1 0.43783 0.00000 0.00000 0.00000 -1.01879
|
|
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 0.33914 0.00000 0.00000 0.00000 1.31525
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.05026 0.05026
|
|
48 2S 0.00000 0.00000 0.00000 1.78843 1.78843
|
|
49 3S 0.00000 0.00000 0.00000 6.38720 6.38720
|
|
50 4S 0.00000 0.00000 0.00000 -0.31278 -0.31278
|
|
51 5PX 0.00000 0.02275 -0.01345 -0.00746 0.00031
|
|
52 5PY -0.00850 -0.02302 -0.01298 -0.00746 -0.00746
|
|
53 5PZ 0.00850 0.00027 0.02643 0.00031 -0.00746
|
|
54 6PX 0.00000 -0.54388 0.32152 -0.02087 -0.56520
|
|
55 6PY 0.24079 0.55038 0.31026 -0.02087 -0.02087
|
|
56 6PZ -0.24079 -0.00650 -0.63178 -0.56520 -0.02087
|
|
57 7PX 0.00000 -2.78626 1.64711 -0.62197 -1.51821
|
|
58 7PY -0.16036 2.81957 1.58941 -0.62197 -0.62197
|
|
59 7PZ 0.16036 -0.03331 -3.23653 -1.51821 -0.62197
|
|
60 8D 0 -0.01557 0.00026 0.02484 0.02107 -0.01053
|
|
61 8D+1 0.02489 0.00293 0.00165 0.00148 0.00148
|
|
62 8D-1 0.00000 -0.00290 0.00171 0.00148 0.01320
|
|
63 8D+2 -0.00899 0.02484 -0.00026 0.00000 0.01825
|
|
64 8D-2 -0.02489 -0.00003 -0.00337 0.01320 0.00148
|
|
65 9D 0 0.58459 0.00293 0.28450 0.19303 -0.09651
|
|
66 9D+1 -0.45872 0.61627 0.34740 0.08342 0.08342
|
|
67 9D-1 0.00000 -0.60899 0.36001 0.08342 -1.41462
|
|
68 9D+2 0.33751 0.28450 -0.00293 0.00000 0.16717
|
|
69 9D-2 0.45872 -0.00728 -0.70741 -1.41462 0.08342
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.05026 -0.05026
|
|
71 2S 0.00000 0.00000 0.00000 1.78843 -1.78843
|
|
72 3S 0.00000 0.00000 0.00000 6.38720 -6.38720
|
|
73 4S 0.00000 0.00000 0.00000 -0.31278 0.31278
|
|
74 5PX 0.00000 -0.02275 0.01345 0.00746 0.00031
|
|
75 5PY -0.00850 0.02302 0.01298 0.00746 -0.00746
|
|
76 5PZ -0.00850 0.00027 0.02643 0.00031 0.00746
|
|
77 6PX 0.00000 0.54388 -0.32152 0.02087 -0.56520
|
|
78 6PY 0.24079 -0.55038 -0.31026 0.02087 -0.02087
|
|
79 6PZ 0.24079 -0.00650 -0.63178 -0.56520 0.02087
|
|
80 7PX 0.00000 2.78626 -1.64711 0.62197 -1.51821
|
|
81 7PY -0.16036 -2.81957 -1.58941 0.62197 -0.62197
|
|
82 7PZ -0.16036 -0.03331 -3.23653 -1.51821 0.62197
|
|
83 8D 0 0.01557 0.00026 0.02484 0.02107 0.01053
|
|
84 8D+1 0.02489 -0.00293 -0.00165 -0.00148 0.00148
|
|
85 8D-1 0.00000 0.00290 -0.00171 -0.00148 0.01320
|
|
86 8D+2 0.00899 0.02484 -0.00026 0.00000 -0.01825
|
|
87 8D-2 0.02489 -0.00003 -0.00337 0.01320 -0.00148
|
|
88 9D 0 -0.58459 0.00293 0.28450 0.19303 0.09651
|
|
89 9D+1 -0.45872 -0.61627 -0.34740 -0.08342 0.08342
|
|
90 9D-1 0.00000 0.60899 -0.36001 -0.08342 -1.41462
|
|
91 9D+2 -0.33751 0.28450 -0.00293 0.00000 -0.16717
|
|
92 9D-2 -0.45872 -0.00728 -0.70741 -1.41462 -0.08342
|
|
93 4 H 1S 0.00000 0.00000 0.00000 -0.05026 0.05026
|
|
94 2S 0.00000 0.00000 0.00000 -1.78843 1.78843
|
|
95 3S 0.00000 0.00000 0.00000 -6.38720 6.38720
|
|
96 4S 0.00000 0.00000 0.00000 0.31278 -0.31278
|
|
97 5PX 0.00000 0.02275 -0.01345 0.00746 0.00031
|
|
98 5PY 0.00850 0.02302 0.01298 -0.00746 0.00746
|
|
99 5PZ -0.00850 -0.00027 -0.02643 0.00031 0.00746
|
|
100 6PX 0.00000 -0.54388 0.32152 0.02087 -0.56520
|
|
101 6PY -0.24079 -0.55038 -0.31026 -0.02087 0.02087
|
|
102 6PZ 0.24079 0.00650 0.63178 -0.56520 0.02087
|
|
103 7PX 0.00000 -2.78626 1.64711 0.62197 -1.51821
|
|
104 7PY 0.16036 -2.81957 -1.58941 -0.62197 0.62197
|
|
105 7PZ -0.16036 0.03331 3.23653 -1.51821 0.62197
|
|
106 8D 0 -0.01557 0.00026 0.02484 -0.02107 -0.01053
|
|
107 8D+1 -0.02489 -0.00293 -0.00165 0.00148 -0.00148
|
|
108 8D-1 0.00000 -0.00290 0.00171 -0.00148 0.01320
|
|
109 8D+2 -0.00899 0.02484 -0.00026 0.00000 0.01825
|
|
110 8D-2 0.02489 0.00003 0.00337 0.01320 -0.00148
|
|
111 9D 0 0.58459 0.00293 0.28450 -0.19303 -0.09651
|
|
112 9D+1 0.45872 -0.61627 -0.34740 0.08342 -0.08342
|
|
113 9D-1 0.00000 -0.60899 0.36001 -0.08342 -1.41462
|
|
114 9D+2 0.33751 0.28450 -0.00293 0.00000 0.16717
|
|
115 9D-2 -0.45872 0.00728 0.70741 -1.41462 -0.08342
|
|
116 5 H 1S 0.00000 0.00000 0.00000 -0.05026 -0.05026
|
|
117 2S 0.00000 0.00000 0.00000 -1.78843 -1.78843
|
|
118 3S 0.00000 0.00000 0.00000 -6.38720 -6.38720
|
|
119 4S 0.00000 0.00000 0.00000 0.31278 0.31278
|
|
120 5PX 0.00000 -0.02275 0.01345 -0.00746 0.00031
|
|
121 5PY 0.00850 -0.02302 -0.01298 0.00746 0.00746
|
|
122 5PZ 0.00850 -0.00027 -0.02643 0.00031 -0.00746
|
|
123 6PX 0.00000 0.54388 -0.32152 -0.02087 -0.56520
|
|
124 6PY -0.24079 0.55038 0.31026 0.02087 0.02087
|
|
125 6PZ -0.24079 0.00650 0.63178 -0.56520 -0.02087
|
|
126 7PX 0.00000 2.78626 -1.64711 -0.62197 -1.51821
|
|
127 7PY 0.16036 2.81957 1.58941 0.62197 0.62197
|
|
128 7PZ 0.16036 0.03331 3.23653 -1.51821 -0.62197
|
|
129 8D 0 0.01557 0.00026 0.02484 -0.02107 0.01053
|
|
130 8D+1 -0.02489 0.00293 0.00165 -0.00148 -0.00148
|
|
131 8D-1 0.00000 0.00290 -0.00171 0.00148 0.01320
|
|
132 8D+2 0.00899 0.02484 -0.00026 0.00000 -0.01825
|
|
133 8D-2 -0.02489 0.00003 0.00337 0.01320 0.00148
|
|
134 9D 0 -0.58459 0.00293 0.28450 -0.19303 0.09651
|
|
135 9D+1 0.45872 0.61627 0.34740 -0.08342 -0.08342
|
|
136 9D-1 0.00000 0.60899 -0.36001 0.08342 -1.41462
|
|
137 9D+2 -0.33751 0.28450 -0.00293 0.00000 -0.16717
|
|
138 9D-2 0.45872 0.00728 0.70741 -1.41462 0.08342
|
|
61 62 63 64 65
|
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
|
Eigenvalues -- 1.21441 1.26288 1.26288 1.31593 1.58935
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.04345 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.20833 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.75034 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 21.29159 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 4.51164 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.01540 0.00000 0.00000 0.00000 0.16488
|
|
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 0.77878 0.00000 0.00000 0.00000 2.26669
|
|
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 -6.08833 0.00000 0.00000 0.00000 16.30117
|
|
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 0.40779 0.00000 0.00000 0.00000 2.00532
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00329 0.04808 0.00000 0.00000
|
|
19 10D+1 0.08896 0.00000 0.00000 0.00000 0.02096
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.04808 0.00329 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.04338 -0.63445 0.00000 0.00000
|
|
24 11D+1 -1.92764 0.00000 0.00000 0.00000 3.03670
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.63445 -0.04338 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.19446 2.84429 0.00000 0.00000
|
|
29 12D+1 -0.46862 0.00000 0.00000 0.00000 1.91568
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 2.84429 0.19446 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 0.00974 0.00000 0.00000 0.00000 0.01344
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.37874 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.01257 0.00000 0.00000 0.00000 0.01735
|
|
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 -1.01879 0.00000 0.00000 0.00000 1.28271
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.20529 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.31525 0.00000 0.00000 0.00000 1.65597
|
|
47 2 H 1S 0.05026 0.00000 0.00000 -0.01882 0.06882
|
|
48 2S 1.78843 0.00000 0.00000 -3.34422 -4.32532
|
|
49 3S 6.38720 0.00000 0.00000 -4.47171 -8.92041
|
|
50 4S -0.31278 0.00000 0.00000 -0.25602 -1.19406
|
|
51 5PX -0.00746 -0.01119 0.00548 0.03299 0.01750
|
|
52 5PY 0.00031 0.01034 0.00695 0.03299 0.03802
|
|
53 5PZ -0.00746 0.00085 -0.01243 0.03299 0.01750
|
|
54 6PX -0.02087 0.27166 -0.13302 0.77308 0.35625
|
|
55 6PY -0.56520 -0.25103 -0.16875 0.77308 0.28577
|
|
56 6PZ -0.02087 -0.02063 0.30177 0.77308 0.35625
|
|
57 7PX -0.62197 -0.63749 0.31215 0.19563 1.28006
|
|
58 7PY -1.51821 0.58908 0.39601 0.19563 -0.09655
|
|
59 7PZ -0.62197 0.04842 -0.70816 0.19563 1.28006
|
|
60 8D 0 -0.01053 -0.00220 0.03224 0.00000 0.01415
|
|
61 8D+1 0.01320 -0.02035 -0.01368 -0.08050 0.00126
|
|
62 8D-1 0.00148 0.02203 -0.01079 -0.08050 -0.02934
|
|
63 8D+2 -0.01825 0.03224 0.00220 0.00000 0.02451
|
|
64 8D-2 0.00148 -0.00167 0.02447 -0.08050 -0.02934
|
|
65 9D 0 -0.09651 0.07896 -1.15492 0.00000 -0.27388
|
|
66 9D+1 -1.41462 0.10804 0.07263 0.45867 0.28778
|
|
67 9D-1 0.08342 -0.11692 0.05725 0.45867 0.14793
|
|
68 9D+2 -0.16717 -1.15492 -0.07896 0.00000 -0.47437
|
|
69 9D-2 0.08342 0.00888 -0.12988 0.45867 0.14793
|
|
70 3 H 1S -0.05026 0.00000 0.00000 -0.01882 -0.06882
|
|
71 2S -1.78843 0.00000 0.00000 -3.34422 4.32532
|
|
72 3S -6.38720 0.00000 0.00000 -4.47171 8.92041
|
|
73 4S 0.31278 0.00000 0.00000 -0.25602 1.19406
|
|
74 5PX -0.00746 0.01119 -0.00548 -0.03299 0.01750
|
|
75 5PY 0.00031 -0.01034 -0.00695 -0.03299 0.03802
|
|
76 5PZ 0.00746 0.00085 -0.01243 0.03299 -0.01750
|
|
77 6PX -0.02087 -0.27166 0.13302 -0.77308 0.35625
|
|
78 6PY -0.56520 0.25103 0.16875 -0.77308 0.28577
|
|
79 6PZ 0.02087 -0.02063 0.30177 0.77308 -0.35625
|
|
80 7PX -0.62197 0.63749 -0.31215 -0.19563 1.28006
|
|
81 7PY -1.51821 -0.58908 -0.39601 -0.19563 -0.09655
|
|
82 7PZ 0.62197 0.04842 -0.70816 0.19563 -1.28006
|
|
83 8D 0 0.01053 -0.00220 0.03224 0.00000 -0.01415
|
|
84 8D+1 0.01320 0.02035 0.01368 0.08050 0.00126
|
|
85 8D-1 0.00148 -0.02203 0.01079 0.08050 -0.02934
|
|
86 8D+2 0.01825 0.03224 0.00220 0.00000 -0.02451
|
|
87 8D-2 -0.00148 -0.00167 0.02447 -0.08050 0.02934
|
|
88 9D 0 0.09651 0.07896 -1.15492 0.00000 0.27388
|
|
89 9D+1 -1.41462 -0.10804 -0.07263 -0.45867 0.28778
|
|
90 9D-1 0.08342 0.11692 -0.05725 -0.45867 0.14793
|
|
91 9D+2 0.16717 -1.15492 -0.07896 0.00000 0.47437
|
|
92 9D-2 -0.08342 0.00888 -0.12988 0.45867 -0.14793
|
|
93 4 H 1S -0.05026 0.00000 0.00000 -0.01882 -0.06882
|
|
94 2S -1.78843 0.00000 0.00000 -3.34422 4.32532
|
|
95 3S -6.38720 0.00000 0.00000 -4.47171 8.92041
|
|
96 4S 0.31278 0.00000 0.00000 -0.25602 1.19406
|
|
97 5PX 0.00746 -0.01119 0.00548 0.03299 -0.01750
|
|
98 5PY 0.00031 -0.01034 -0.00695 -0.03299 0.03802
|
|
99 5PZ -0.00746 -0.00085 0.01243 -0.03299 0.01750
|
|
100 6PX 0.02087 0.27166 -0.13302 0.77308 -0.35625
|
|
101 6PY -0.56520 0.25103 0.16875 -0.77308 0.28577
|
|
102 6PZ -0.02087 0.02063 -0.30177 -0.77308 0.35625
|
|
103 7PX 0.62197 -0.63749 0.31215 0.19563 -1.28006
|
|
104 7PY -1.51821 -0.58908 -0.39601 -0.19563 -0.09655
|
|
105 7PZ -0.62197 -0.04842 0.70816 -0.19563 1.28006
|
|
106 8D 0 0.01053 -0.00220 0.03224 0.00000 -0.01415
|
|
107 8D+1 0.01320 0.02035 0.01368 0.08050 0.00126
|
|
108 8D-1 -0.00148 0.02203 -0.01079 -0.08050 0.02934
|
|
109 8D+2 0.01825 0.03224 0.00220 0.00000 -0.02451
|
|
110 8D-2 0.00148 0.00167 -0.02447 0.08050 -0.02934
|
|
111 9D 0 0.09651 0.07896 -1.15492 0.00000 0.27388
|
|
112 9D+1 -1.41462 -0.10804 -0.07263 -0.45867 0.28778
|
|
113 9D-1 -0.08342 -0.11692 0.05725 0.45867 -0.14793
|
|
114 9D+2 0.16717 -1.15492 -0.07896 0.00000 0.47437
|
|
115 9D-2 0.08342 -0.00888 0.12988 -0.45867 0.14793
|
|
116 5 H 1S 0.05026 0.00000 0.00000 -0.01882 0.06882
|
|
117 2S 1.78843 0.00000 0.00000 -3.34422 -4.32532
|
|
118 3S 6.38720 0.00000 0.00000 -4.47171 -8.92041
|
|
119 4S -0.31278 0.00000 0.00000 -0.25602 -1.19406
|
|
120 5PX 0.00746 0.01119 -0.00548 -0.03299 -0.01750
|
|
121 5PY 0.00031 0.01034 0.00695 0.03299 0.03802
|
|
122 5PZ 0.00746 -0.00085 0.01243 -0.03299 -0.01750
|
|
123 6PX 0.02087 -0.27166 0.13302 -0.77308 -0.35625
|
|
124 6PY -0.56520 -0.25103 -0.16875 0.77308 0.28577
|
|
125 6PZ 0.02087 0.02063 -0.30177 -0.77308 -0.35625
|
|
126 7PX 0.62197 0.63749 -0.31215 -0.19563 -1.28006
|
|
127 7PY -1.51821 0.58908 0.39601 0.19563 -0.09655
|
|
128 7PZ 0.62197 -0.04842 0.70816 -0.19563 -1.28006
|
|
129 8D 0 -0.01053 -0.00220 0.03224 0.00000 0.01415
|
|
130 8D+1 0.01320 -0.02035 -0.01368 -0.08050 0.00126
|
|
131 8D-1 -0.00148 -0.02203 0.01079 0.08050 0.02934
|
|
132 8D+2 -0.01825 0.03224 0.00220 0.00000 0.02451
|
|
133 8D-2 -0.00148 0.00167 -0.02447 0.08050 0.02934
|
|
134 9D 0 -0.09651 0.07896 -1.15492 0.00000 -0.27388
|
|
135 9D+1 -1.41462 0.10804 0.07263 0.45867 0.28778
|
|
136 9D-1 -0.08342 0.11692 -0.05725 -0.45867 -0.14793
|
|
137 9D+2 -0.16717 -1.15492 -0.07896 0.00000 -0.47437
|
|
138 9D-2 -0.08342 -0.00888 0.12988 -0.45867 -0.14793
|
|
66 67 68 69 70
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.58935 1.58935 1.61755 1.61755 1.61755
|
|
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 0.16488 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.16488 0.00000 0.00000 0.00000
|
|
9 7PX 2.26669 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 2.26669 0.00000 0.00000 0.00000
|
|
12 8PX 16.30117 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 16.30117 0.00000 0.00000 0.00000
|
|
15 9PX 2.00532 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 2.00532 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 0.02096 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 0.02096 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 3.03670 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 3.03670 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 1.91568 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 1.91568 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.02195 0.00000 0.00000 0.00000
|
|
34 13F+1 0.01344 0.00000 0.00000 -0.07523 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.07523
|
|
36 13F+2 0.00000 0.00000 -0.09516 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01735 0.00000 0.00000 -0.05828 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.05828
|
|
40 14F 0 0.00000 -2.09466 0.00000 0.00000 0.00000
|
|
41 14F+1 1.28271 0.00000 0.00000 1.49139 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.49139
|
|
43 14F+2 0.00000 0.00000 1.88648 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -1.65597 0.00000 0.00000 1.15523 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -1.15523
|
|
47 2 H 1S 0.06882 0.06882 0.00000 0.00000 0.00000
|
|
48 2S -4.32532 -4.32532 0.00000 0.00000 0.00000
|
|
49 3S -8.92041 -8.92041 0.00000 0.00000 0.00000
|
|
50 4S -1.19406 -1.19406 0.00000 0.00000 0.00000
|
|
51 5PX 0.03802 0.01750 -0.00190 0.00000 0.00190
|
|
52 5PY 0.01750 0.01750 0.00190 0.00190 0.00000
|
|
53 5PZ 0.01750 0.03802 0.00000 -0.00190 -0.00190
|
|
54 6PX 0.28577 0.35625 -0.08080 0.00000 0.08080
|
|
55 6PY 0.35625 0.35625 0.08080 0.08080 0.00000
|
|
56 6PZ 0.35625 0.28577 0.00000 -0.08080 -0.08080
|
|
57 7PX -0.09655 1.28006 0.70323 0.00000 -0.70323
|
|
58 7PY 1.28006 1.28006 -0.70323 -0.70323 0.00000
|
|
59 7PZ 1.28006 -0.09655 0.00000 0.70323 0.70323
|
|
60 8D 0 0.01415 -0.02830 0.00000 0.01707 0.01707
|
|
61 8D+1 -0.02934 -0.02934 0.01941 0.01941 0.00000
|
|
62 8D-1 0.00126 -0.02934 -0.01941 0.00000 0.01941
|
|
63 8D+2 -0.02451 0.00000 0.01971 0.00986 -0.00986
|
|
64 8D-2 -0.02934 0.00126 0.00000 -0.01941 -0.01941
|
|
65 9D 0 -0.27388 0.54776 0.00000 -0.28777 -0.28777
|
|
66 9D+1 0.14793 0.14793 -0.80865 -0.80865 0.00000
|
|
67 9D-1 0.28778 0.14793 0.80865 0.00000 -0.80865
|
|
68 9D+2 0.47437 0.00000 -0.33228 -0.16614 0.16614
|
|
69 9D-2 0.14793 0.28778 0.00000 0.80865 0.80865
|
|
70 3 H 1S -0.06882 0.06882 0.00000 0.00000 0.00000
|
|
71 2S 4.32532 -4.32532 0.00000 0.00000 0.00000
|
|
72 3S 8.92041 -8.92041 0.00000 0.00000 0.00000
|
|
73 4S 1.19406 -1.19406 0.00000 0.00000 0.00000
|
|
74 5PX 0.03802 -0.01750 0.00190 0.00000 0.00190
|
|
75 5PY 0.01750 -0.01750 -0.00190 0.00190 0.00000
|
|
76 5PZ -0.01750 0.03802 0.00000 0.00190 0.00190
|
|
77 6PX 0.28577 -0.35625 0.08080 0.00000 0.08080
|
|
78 6PY 0.35625 -0.35625 -0.08080 0.08080 0.00000
|
|
79 6PZ -0.35625 0.28577 0.00000 0.08080 0.08080
|
|
80 7PX -0.09655 -1.28006 -0.70323 0.00000 -0.70323
|
|
81 7PY 1.28006 -1.28006 0.70323 -0.70323 0.00000
|
|
82 7PZ -1.28006 -0.09655 0.00000 -0.70323 -0.70323
|
|
83 8D 0 -0.01415 -0.02830 0.00000 -0.01707 -0.01707
|
|
84 8D+1 -0.02934 0.02934 -0.01941 0.01941 0.00000
|
|
85 8D-1 0.00126 0.02934 0.01941 0.00000 0.01941
|
|
86 8D+2 0.02451 0.00000 0.01971 -0.00986 0.00986
|
|
87 8D-2 0.02934 0.00126 0.00000 0.01941 0.01941
|
|
88 9D 0 0.27388 0.54776 0.00000 0.28777 0.28777
|
|
89 9D+1 0.14793 -0.14793 0.80865 -0.80865 0.00000
|
|
90 9D-1 0.28778 -0.14793 -0.80865 0.00000 -0.80865
|
|
91 9D+2 -0.47437 0.00000 -0.33228 0.16614 -0.16614
|
|
92 9D-2 -0.14793 0.28778 0.00000 -0.80865 -0.80865
|
|
93 4 H 1S 0.06882 -0.06882 0.00000 0.00000 0.00000
|
|
94 2S -4.32532 4.32532 0.00000 0.00000 0.00000
|
|
95 3S -8.92041 8.92041 0.00000 0.00000 0.00000
|
|
96 4S -1.19406 1.19406 0.00000 0.00000 0.00000
|
|
97 5PX 0.03802 -0.01750 0.00190 0.00000 -0.00190
|
|
98 5PY -0.01750 0.01750 0.00190 -0.00190 0.00000
|
|
99 5PZ -0.01750 0.03802 0.00000 0.00190 -0.00190
|
|
100 6PX 0.28577 -0.35625 0.08080 0.00000 -0.08080
|
|
101 6PY -0.35625 0.35625 0.08080 -0.08080 0.00000
|
|
102 6PZ -0.35625 0.28577 0.00000 0.08080 -0.08080
|
|
103 7PX -0.09655 -1.28006 -0.70323 0.00000 0.70323
|
|
104 7PY -1.28006 1.28006 -0.70323 0.70323 0.00000
|
|
105 7PZ -1.28006 -0.09655 0.00000 -0.70323 0.70323
|
|
106 8D 0 0.01415 0.02830 0.00000 0.01707 -0.01707
|
|
107 8D+1 0.02934 -0.02934 0.01941 -0.01941 0.00000
|
|
108 8D-1 0.00126 0.02934 0.01941 0.00000 -0.01941
|
|
109 8D+2 -0.02451 0.00000 -0.01971 0.00986 0.00986
|
|
110 8D-2 0.02934 0.00126 0.00000 0.01941 -0.01941
|
|
111 9D 0 -0.27388 -0.54776 0.00000 -0.28777 0.28777
|
|
112 9D+1 -0.14793 0.14793 -0.80865 0.80865 0.00000
|
|
113 9D-1 0.28778 -0.14793 -0.80865 0.00000 0.80865
|
|
114 9D+2 0.47437 0.00000 0.33228 -0.16614 -0.16614
|
|
115 9D-2 -0.14793 0.28778 0.00000 -0.80865 0.80865
|
|
116 5 H 1S -0.06882 -0.06882 0.00000 0.00000 0.00000
|
|
117 2S 4.32532 4.32532 0.00000 0.00000 0.00000
|
|
118 3S 8.92041 8.92041 0.00000 0.00000 0.00000
|
|
119 4S 1.19406 1.19406 0.00000 0.00000 0.00000
|
|
120 5PX 0.03802 0.01750 -0.00190 0.00000 -0.00190
|
|
121 5PY -0.01750 -0.01750 -0.00190 -0.00190 0.00000
|
|
122 5PZ 0.01750 0.03802 0.00000 -0.00190 0.00190
|
|
123 6PX 0.28577 0.35625 -0.08080 0.00000 -0.08080
|
|
124 6PY -0.35625 -0.35625 -0.08080 -0.08080 0.00000
|
|
125 6PZ 0.35625 0.28577 0.00000 -0.08080 0.08080
|
|
126 7PX -0.09655 1.28006 0.70323 0.00000 0.70323
|
|
127 7PY -1.28006 -1.28006 0.70323 0.70323 0.00000
|
|
128 7PZ 1.28006 -0.09655 0.00000 0.70323 -0.70323
|
|
129 8D 0 -0.01415 0.02830 0.00000 -0.01707 0.01707
|
|
130 8D+1 0.02934 0.02934 -0.01941 -0.01941 0.00000
|
|
131 8D-1 0.00126 -0.02934 -0.01941 0.00000 -0.01941
|
|
132 8D+2 0.02451 0.00000 -0.01971 -0.00986 -0.00986
|
|
133 8D-2 -0.02934 0.00126 0.00000 -0.01941 0.01941
|
|
134 9D 0 0.27388 -0.54776 0.00000 0.28777 -0.28777
|
|
135 9D+1 -0.14793 -0.14793 0.80865 0.80865 0.00000
|
|
136 9D-1 0.28778 0.14793 0.80865 0.00000 0.80865
|
|
137 9D+2 -0.47437 0.00000 0.33228 0.16614 0.16614
|
|
138 9D-2 0.14793 0.28778 0.00000 0.80865 -0.80865
|
|
71 72 73 74 75
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.63026 1.72898 1.72898 1.72898 1.86224
|
|
1 1 C 1S -0.14649 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01207 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.04541 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 57.63751 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 7.87816 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.12877 0.00000 0.00000 -0.26543
|
|
7 6PY 0.00000 0.00000 0.00000 0.12877 0.00000
|
|
8 6PZ 0.00000 0.00000 0.12877 0.00000 0.00000
|
|
9 7PX 0.00000 0.21843 0.00000 0.00000 -3.25218
|
|
10 7PY 0.00000 0.00000 0.00000 0.21843 0.00000
|
|
11 7PZ 0.00000 0.00000 0.21843 0.00000 0.00000
|
|
12 8PX 0.00000 8.03401 0.00000 0.00000 -5.59994
|
|
13 8PY 0.00000 0.00000 0.00000 8.03401 0.00000
|
|
14 8PZ 0.00000 0.00000 8.03401 0.00000 0.00000
|
|
15 9PX 0.00000 0.85235 0.00000 0.00000 -0.61685
|
|
16 9PY 0.00000 0.00000 0.00000 0.85235 0.00000
|
|
17 9PZ 0.00000 0.00000 0.85235 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 0.04004 0.00000
|
|
20 10D-1 0.00000 0.04004 0.00000 0.00000 -0.02949
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.04004 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 0.96739 0.00000
|
|
25 11D-1 0.00000 0.96739 0.00000 0.00000 1.58582
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.96739 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 3.48862 0.00000
|
|
30 12D-1 0.00000 3.48862 0.00000 0.00000 0.34391
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 3.48862 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.15278 0.00000 0.00000
|
|
34 13F+1 0.00000 0.09356 0.00000 0.00000 0.02494
|
|
35 13F-1 0.00000 0.00000 0.00000 0.09356 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.10715 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.12078 0.00000 0.00000 -0.03219
|
|
39 13F-3 0.00000 0.00000 0.00000 0.12078 0.00000
|
|
40 14F 0 0.00000 0.00000 2.92067 0.00000 0.00000
|
|
41 14F+1 0.00000 -1.78854 0.00000 0.00000 0.42392
|
|
42 14F-1 0.00000 0.00000 0.00000 -1.78854 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 4.60860 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 2.30900 0.00000 0.00000 -0.54728
|
|
46 14F-3 0.00000 0.00000 0.00000 -2.30900 0.00000
|
|
47 2 H 1S -0.04102 -0.04924 -0.04924 -0.04924 0.12378
|
|
48 2S -10.28413 -0.45518 -0.45518 -0.45518 0.05052
|
|
49 3S -10.24123 -7.52907 -7.52907 -7.52907 6.33117
|
|
50 4S -0.47918 -0.43206 -0.43206 -0.43206 0.51530
|
|
51 5PX -0.00189 0.03411 -0.01813 -0.01813 0.00266
|
|
52 5PY -0.00189 -0.01813 -0.01813 0.03411 0.06647
|
|
53 5PZ -0.00189 -0.01813 0.03411 -0.01813 0.06647
|
|
54 6PX 1.26776 -0.68730 0.50297 0.50297 0.19590
|
|
55 6PY 1.26776 0.50297 0.50297 -0.68730 -1.25551
|
|
56 6PZ 1.26776 0.50297 -0.68730 0.50297 -1.25551
|
|
57 7PX 1.03627 1.09699 0.27935 0.27935 -1.06113
|
|
58 7PY 1.03627 0.27935 0.27935 1.09699 -1.45976
|
|
59 7PZ 1.03627 0.27935 1.09699 0.27935 -1.45976
|
|
60 8D 0 0.00000 -0.00482 0.00964 -0.00482 0.00770
|
|
61 8D+1 -0.05343 -0.02071 -0.02071 -0.02809 0.00843
|
|
62 8D-1 -0.05343 -0.02809 -0.02071 -0.02071 0.04712
|
|
63 8D+2 0.00000 0.00835 0.00000 -0.00835 -0.01334
|
|
64 8D-2 -0.05343 -0.02071 -0.02809 -0.02071 0.00843
|
|
65 9D 0 0.00000 0.37229 -0.74457 0.37229 0.23848
|
|
66 9D+1 0.32472 0.59542 0.59542 -0.48897 0.27749
|
|
67 9D-1 0.32472 -0.48897 0.59542 0.59542 0.62448
|
|
68 9D+2 0.00000 -0.64482 0.00000 0.64482 -0.41307
|
|
69 9D-2 0.32472 0.59542 -0.48897 0.59542 0.27749
|
|
70 3 H 1S -0.04102 0.04924 -0.04924 0.04924 -0.12378
|
|
71 2S -10.28413 0.45518 -0.45518 0.45518 -0.05052
|
|
72 3S -10.24123 7.52907 -7.52907 7.52907 -6.33117
|
|
73 4S -0.47918 0.43206 -0.43206 0.43206 -0.51530
|
|
74 5PX 0.00189 0.03411 0.01813 -0.01813 0.00266
|
|
75 5PY 0.00189 -0.01813 0.01813 0.03411 0.06647
|
|
76 5PZ -0.00189 0.01813 0.03411 0.01813 -0.06647
|
|
77 6PX -1.26776 -0.68730 -0.50297 0.50297 0.19590
|
|
78 6PY -1.26776 0.50297 -0.50297 -0.68730 -1.25551
|
|
79 6PZ 1.26776 -0.50297 -0.68730 -0.50297 1.25551
|
|
80 7PX -1.03627 1.09699 -0.27935 0.27935 -1.06113
|
|
81 7PY -1.03627 0.27935 -0.27935 1.09699 -1.45976
|
|
82 7PZ 1.03627 -0.27935 1.09699 -0.27935 1.45976
|
|
83 8D 0 0.00000 0.00482 0.00964 0.00482 -0.00770
|
|
84 8D+1 0.05343 -0.02071 0.02071 -0.02809 0.00843
|
|
85 8D-1 0.05343 -0.02809 0.02071 -0.02071 0.04712
|
|
86 8D+2 0.00000 -0.00835 0.00000 0.00835 0.01334
|
|
87 8D-2 -0.05343 0.02071 -0.02809 0.02071 -0.00843
|
|
88 9D 0 0.00000 -0.37229 -0.74457 -0.37229 -0.23848
|
|
89 9D+1 -0.32472 0.59542 -0.59542 -0.48897 0.27749
|
|
90 9D-1 -0.32472 -0.48897 -0.59542 0.59542 0.62448
|
|
91 9D+2 0.00000 0.64482 0.00000 -0.64482 0.41307
|
|
92 9D-2 0.32472 -0.59542 -0.48897 -0.59542 -0.27749
|
|
93 4 H 1S -0.04102 -0.04924 0.04924 0.04924 0.12378
|
|
94 2S -10.28413 -0.45518 0.45518 0.45518 0.05052
|
|
95 3S -10.24123 -7.52907 7.52907 7.52907 6.33117
|
|
96 4S -0.47918 -0.43206 0.43206 0.43206 0.51530
|
|
97 5PX -0.00189 0.03411 0.01813 0.01813 0.00266
|
|
98 5PY 0.00189 0.01813 -0.01813 0.03411 -0.06647
|
|
99 5PZ 0.00189 0.01813 0.03411 -0.01813 -0.06647
|
|
100 6PX 1.26776 -0.68730 -0.50297 -0.50297 0.19590
|
|
101 6PY -1.26776 -0.50297 0.50297 -0.68730 1.25551
|
|
102 6PZ -1.26776 -0.50297 -0.68730 0.50297 1.25551
|
|
103 7PX 1.03627 1.09699 -0.27935 -0.27935 -1.06113
|
|
104 7PY -1.03627 -0.27935 0.27935 1.09699 1.45976
|
|
105 7PZ -1.03627 -0.27935 1.09699 0.27935 1.45976
|
|
106 8D 0 0.00000 -0.00482 -0.00964 0.00482 0.00770
|
|
107 8D+1 0.05343 0.02071 -0.02071 -0.02809 -0.00843
|
|
108 8D-1 -0.05343 -0.02809 0.02071 0.02071 0.04712
|
|
109 8D+2 0.00000 0.00835 0.00000 0.00835 -0.01334
|
|
110 8D-2 0.05343 0.02071 -0.02809 -0.02071 -0.00843
|
|
111 9D 0 0.00000 0.37229 0.74457 -0.37229 0.23848
|
|
112 9D+1 -0.32472 -0.59542 0.59542 -0.48897 -0.27749
|
|
113 9D-1 0.32472 -0.48897 -0.59542 -0.59542 0.62448
|
|
114 9D+2 0.00000 -0.64482 0.00000 -0.64482 -0.41307
|
|
115 9D-2 -0.32472 -0.59542 -0.48897 0.59542 -0.27749
|
|
116 5 H 1S -0.04102 0.04924 0.04924 -0.04924 -0.12378
|
|
117 2S -10.28413 0.45518 0.45518 -0.45518 -0.05052
|
|
118 3S -10.24123 7.52907 7.52907 -7.52907 -6.33117
|
|
119 4S -0.47918 0.43206 0.43206 -0.43206 -0.51530
|
|
120 5PX 0.00189 0.03411 -0.01813 0.01813 0.00266
|
|
121 5PY -0.00189 0.01813 0.01813 0.03411 -0.06647
|
|
122 5PZ 0.00189 -0.01813 0.03411 0.01813 0.06647
|
|
123 6PX -1.26776 -0.68730 0.50297 -0.50297 0.19590
|
|
124 6PY 1.26776 -0.50297 -0.50297 -0.68730 1.25551
|
|
125 6PZ -1.26776 0.50297 -0.68730 -0.50297 -1.25551
|
|
126 7PX -1.03627 1.09699 0.27935 -0.27935 -1.06113
|
|
127 7PY 1.03627 -0.27935 -0.27935 1.09699 1.45976
|
|
128 7PZ -1.03627 0.27935 1.09699 -0.27935 -1.45976
|
|
129 8D 0 0.00000 0.00482 -0.00964 -0.00482 -0.00770
|
|
130 8D+1 -0.05343 0.02071 0.02071 -0.02809 -0.00843
|
|
131 8D-1 0.05343 -0.02809 -0.02071 0.02071 0.04712
|
|
132 8D+2 0.00000 -0.00835 0.00000 -0.00835 0.01334
|
|
133 8D-2 0.05343 -0.02071 -0.02809 0.02071 0.00843
|
|
134 9D 0 0.00000 -0.37229 0.74457 0.37229 -0.23848
|
|
135 9D+1 0.32472 -0.59542 -0.59542 -0.48897 -0.27749
|
|
136 9D-1 -0.32472 -0.48897 0.59542 -0.59542 0.62448
|
|
137 9D+2 0.00000 0.64482 0.00000 0.64482 0.41307
|
|
138 9D-2 -0.32472 0.59542 -0.48897 -0.59542 0.27749
|
|
76 77 78 79 80
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.86224 1.86224 1.92696 1.92696 1.92696
|
|
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 -0.26543 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.26543 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -3.25218 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -3.25218 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -5.59994 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.59994 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.61685 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.61685 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.02949 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 -0.02949 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 1.58582 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 1.58582 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.34391 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 0.34391 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.04072 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.03697 0.00000
|
|
35 13F-1 0.02494 0.00000 0.00000 0.00000 -0.03697
|
|
36 13F+2 0.00000 0.00000 -0.04677 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 -0.02864 0.00000
|
|
39 13F-3 0.03219 0.00000 0.00000 0.00000 0.02864
|
|
40 14F 0 0.00000 -0.69226 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 3.02402 0.00000
|
|
42 14F-1 0.42392 0.00000 0.00000 0.00000 3.02402
|
|
43 14F+2 0.00000 0.00000 3.82512 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 2.34240 0.00000
|
|
46 14F-3 0.54728 0.00000 0.00000 0.00000 -2.34240
|
|
47 2 H 1S 0.12378 0.12378 0.00000 0.00000 0.00000
|
|
48 2S 0.05052 0.05052 0.00000 0.00000 0.00000
|
|
49 3S 6.33117 6.33117 0.00000 0.00000 0.00000
|
|
50 4S 0.51530 0.51530 0.00000 0.00000 0.00000
|
|
51 5PX 0.06647 0.06647 0.05134 0.00000 -0.05134
|
|
52 5PY 0.00266 0.06647 -0.05134 -0.05134 0.00000
|
|
53 5PZ 0.06647 0.00266 0.00000 0.05134 0.05134
|
|
54 6PX -1.25551 -1.25551 -1.90999 0.00000 1.90999
|
|
55 6PY 0.19590 -1.25551 1.90999 1.90999 0.00000
|
|
56 6PZ -1.25551 0.19590 0.00000 -1.90999 -1.90999
|
|
57 7PX -1.45976 -1.45976 -0.62012 0.00000 0.62012
|
|
58 7PY -1.06113 -1.45976 0.62012 0.62012 0.00000
|
|
59 7PZ -1.45976 -1.06113 0.00000 -0.62012 -0.62012
|
|
60 8D 0 0.00770 -0.01540 0.00000 0.02531 0.02531
|
|
61 8D+1 0.04712 0.00843 0.00246 0.00246 0.00000
|
|
62 8D-1 0.00843 0.00843 -0.00246 0.00000 0.00246
|
|
63 8D+2 0.01334 0.00000 0.02923 0.01461 -0.01461
|
|
64 8D-2 0.00843 0.04712 0.00000 -0.00246 -0.00246
|
|
65 9D 0 0.23848 -0.47697 0.00000 0.85117 0.85117
|
|
66 9D+1 0.62448 0.27749 -0.01603 -0.01603 0.00000
|
|
67 9D-1 0.27749 0.27749 0.01603 0.00000 -0.01603
|
|
68 9D+2 0.41307 0.00000 0.98285 0.49142 -0.49142
|
|
69 9D-2 0.27749 0.62448 0.00000 0.01603 0.01603
|
|
70 3 H 1S -0.12378 0.12378 0.00000 0.00000 0.00000
|
|
71 2S -0.05052 0.05052 0.00000 0.00000 0.00000
|
|
72 3S -6.33117 6.33117 0.00000 0.00000 0.00000
|
|
73 4S -0.51530 0.51530 0.00000 0.00000 0.00000
|
|
74 5PX 0.06647 -0.06647 -0.05134 0.00000 -0.05134
|
|
75 5PY 0.00266 -0.06647 0.05134 -0.05134 0.00000
|
|
76 5PZ -0.06647 0.00266 0.00000 -0.05134 -0.05134
|
|
77 6PX -1.25551 1.25551 1.90999 0.00000 1.90999
|
|
78 6PY 0.19590 1.25551 -1.90999 1.90999 0.00000
|
|
79 6PZ 1.25551 0.19590 0.00000 1.90999 1.90999
|
|
80 7PX -1.45976 1.45976 0.62012 0.00000 0.62012
|
|
81 7PY -1.06113 1.45976 -0.62012 0.62012 0.00000
|
|
82 7PZ 1.45976 -1.06113 0.00000 0.62012 0.62012
|
|
83 8D 0 -0.00770 -0.01540 0.00000 -0.02531 -0.02531
|
|
84 8D+1 0.04712 -0.00843 -0.00246 0.00246 0.00000
|
|
85 8D-1 0.00843 -0.00843 0.00246 0.00000 0.00246
|
|
86 8D+2 -0.01334 0.00000 0.02923 -0.01461 0.01461
|
|
87 8D-2 -0.00843 0.04712 0.00000 0.00246 0.00246
|
|
88 9D 0 -0.23848 -0.47697 0.00000 -0.85117 -0.85117
|
|
89 9D+1 0.62448 -0.27749 0.01603 -0.01603 0.00000
|
|
90 9D-1 0.27749 -0.27749 -0.01603 0.00000 -0.01603
|
|
91 9D+2 -0.41307 0.00000 0.98285 -0.49142 0.49142
|
|
92 9D-2 -0.27749 0.62448 0.00000 -0.01603 -0.01603
|
|
93 4 H 1S -0.12378 -0.12378 0.00000 0.00000 0.00000
|
|
94 2S -0.05052 -0.05052 0.00000 0.00000 0.00000
|
|
95 3S -6.33117 -6.33117 0.00000 0.00000 0.00000
|
|
96 4S -0.51530 -0.51530 0.00000 0.00000 0.00000
|
|
97 5PX -0.06647 -0.06647 -0.05134 0.00000 0.05134
|
|
98 5PY 0.00266 0.06647 -0.05134 0.05134 0.00000
|
|
99 5PZ 0.06647 0.00266 0.00000 -0.05134 0.05134
|
|
100 6PX 1.25551 1.25551 1.90999 0.00000 -1.90999
|
|
101 6PY 0.19590 -1.25551 1.90999 -1.90999 0.00000
|
|
102 6PZ -1.25551 0.19590 0.00000 1.90999 -1.90999
|
|
103 7PX 1.45976 1.45976 0.62012 0.00000 -0.62012
|
|
104 7PY -1.06113 -1.45976 0.62012 -0.62012 0.00000
|
|
105 7PZ -1.45976 -1.06113 0.00000 0.62012 -0.62012
|
|
106 8D 0 -0.00770 0.01540 0.00000 0.02531 -0.02531
|
|
107 8D+1 0.04712 0.00843 0.00246 -0.00246 0.00000
|
|
108 8D-1 -0.00843 -0.00843 0.00246 0.00000 -0.00246
|
|
109 8D+2 -0.01334 0.00000 -0.02923 0.01461 0.01461
|
|
110 8D-2 0.00843 0.04712 0.00000 0.00246 -0.00246
|
|
111 9D 0 -0.23848 0.47697 0.00000 0.85117 -0.85117
|
|
112 9D+1 0.62448 0.27749 -0.01603 0.01603 0.00000
|
|
113 9D-1 -0.27749 -0.27749 -0.01603 0.00000 0.01603
|
|
114 9D+2 -0.41307 0.00000 -0.98285 0.49142 0.49142
|
|
115 9D-2 0.27749 0.62448 0.00000 -0.01603 0.01603
|
|
116 5 H 1S 0.12378 -0.12378 0.00000 0.00000 0.00000
|
|
117 2S 0.05052 -0.05052 0.00000 0.00000 0.00000
|
|
118 3S 6.33117 -6.33117 0.00000 0.00000 0.00000
|
|
119 4S 0.51530 -0.51530 0.00000 0.00000 0.00000
|
|
120 5PX -0.06647 0.06647 0.05134 0.00000 0.05134
|
|
121 5PY 0.00266 -0.06647 0.05134 0.05134 0.00000
|
|
122 5PZ -0.06647 0.00266 0.00000 0.05134 -0.05134
|
|
123 6PX 1.25551 -1.25551 -1.90999 0.00000 -1.90999
|
|
124 6PY 0.19590 1.25551 -1.90999 -1.90999 0.00000
|
|
125 6PZ 1.25551 0.19590 0.00000 -1.90999 1.90999
|
|
126 7PX 1.45976 -1.45976 -0.62012 0.00000 -0.62012
|
|
127 7PY -1.06113 1.45976 -0.62012 -0.62012 0.00000
|
|
128 7PZ 1.45976 -1.06113 0.00000 -0.62012 0.62012
|
|
129 8D 0 0.00770 0.01540 0.00000 -0.02531 0.02531
|
|
130 8D+1 0.04712 -0.00843 -0.00246 -0.00246 0.00000
|
|
131 8D-1 -0.00843 0.00843 -0.00246 0.00000 -0.00246
|
|
132 8D+2 0.01334 0.00000 -0.02923 -0.01461 -0.01461
|
|
133 8D-2 -0.00843 0.04712 0.00000 -0.00246 0.00246
|
|
134 9D 0 0.23848 0.47697 0.00000 -0.85117 0.85117
|
|
135 9D+1 0.62448 -0.27749 0.01603 0.01603 0.00000
|
|
136 9D-1 -0.27749 0.27749 0.01603 0.00000 0.01603
|
|
137 9D+2 0.41307 0.00000 -0.98285 -0.49142 -0.49142
|
|
138 9D-2 -0.27749 0.62448 0.00000 0.01603 -0.01603
|
|
81 82 83 84 85
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.11518 2.11518 2.11518 2.23813 2.23813
|
|
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 -0.12748 0.00000 0.00000
|
|
7 6PY -0.12748 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.12748 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -6.85266 0.00000 0.00000
|
|
10 7PY -6.85266 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -6.85266 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -7.15214 0.00000 0.00000
|
|
13 8PY -7.15214 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -7.15214 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.12245 0.00000 0.00000
|
|
16 9PY 0.12245 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.12245 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00031 0.00441
|
|
19 10D+1 -0.03544 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.03544 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00441 -0.00031
|
|
22 10D-2 0.00000 -0.03544 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.38443 5.39366
|
|
24 11D+1 -8.83848 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -8.83848 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 5.39366 -0.38443
|
|
27 11D-2 0.00000 -8.83848 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.24013 3.36910
|
|
29 12D+1 -2.59614 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.59614 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 3.36910 -0.24013
|
|
32 12D-2 0.00000 -2.59614 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.26201 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.16045 0.00000 0.00000
|
|
35 13F-1 -0.16045 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 0.20714 0.00000 0.00000
|
|
39 13F-3 -0.20714 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 2.10275 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -1.28767 0.00000 0.00000
|
|
42 14F-1 -1.28767 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 1.66237 0.00000 0.00000
|
|
46 14F-3 -1.66237 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.06794 -0.06794 -0.06794 0.00000 0.00000
|
|
48 2S 8.63337 8.63337 8.63337 0.00000 0.00000
|
|
49 3S 10.05096 10.05096 10.05096 0.00000 0.00000
|
|
50 4S 0.20228 0.20228 0.20228 0.00000 0.00000
|
|
51 5PX -0.02765 -0.02765 0.02240 0.06064 -0.04102
|
|
52 5PY 0.02240 -0.02765 -0.02765 -0.06585 -0.03201
|
|
53 5PZ -0.02765 0.02240 -0.02765 0.00521 0.07303
|
|
54 6PX -1.49883 -1.49883 -3.95497 -1.64600 1.11345
|
|
55 6PY -3.95497 -1.49883 -1.49883 1.78728 0.86875
|
|
56 6PZ -1.49883 -3.95497 -1.49883 -0.14128 -1.98220
|
|
57 7PX -1.15512 -1.15512 -2.87390 -1.37985 0.93342
|
|
58 7PY -2.87390 -1.15512 -1.15512 1.49829 0.72828
|
|
59 7PZ -1.15512 -2.87390 -1.15512 -0.11844 -1.66170
|
|
60 8D 0 -0.01698 0.03397 -0.01698 0.00254 0.03561
|
|
61 8D+1 0.04957 0.07686 0.07686 0.01030 0.00501
|
|
62 8D-1 0.07686 0.07686 0.04957 -0.00949 0.00642
|
|
63 8D+2 -0.02942 0.00000 0.02942 0.03561 -0.00254
|
|
64 8D-2 0.07686 0.04957 0.07686 -0.00081 -0.01143
|
|
65 9D 0 -0.40349 0.80698 -0.40349 0.05452 0.76492
|
|
66 9D+1 -0.01690 0.73821 0.73821 0.62504 0.30382
|
|
67 9D-1 0.73821 0.73821 -0.01690 -0.57564 0.38940
|
|
68 9D+2 -0.69887 0.00000 0.69887 0.76492 -0.05452
|
|
69 9D-2 0.73821 -0.01690 0.73821 -0.04941 -0.69321
|
|
70 3 H 1S 0.06794 -0.06794 0.06794 0.00000 0.00000
|
|
71 2S -8.63337 8.63337 -8.63337 0.00000 0.00000
|
|
72 3S -10.05096 10.05096 -10.05096 0.00000 0.00000
|
|
73 4S -0.20228 0.20228 -0.20228 0.00000 0.00000
|
|
74 5PX -0.02765 0.02765 0.02240 -0.06064 0.04102
|
|
75 5PY 0.02240 0.02765 -0.02765 0.06585 0.03201
|
|
76 5PZ 0.02765 0.02240 0.02765 0.00521 0.07303
|
|
77 6PX -1.49883 1.49883 -3.95497 1.64600 -1.11345
|
|
78 6PY -3.95497 1.49883 -1.49883 -1.78728 -0.86875
|
|
79 6PZ 1.49883 -3.95497 1.49883 -0.14128 -1.98220
|
|
80 7PX -1.15512 1.15512 -2.87390 1.37985 -0.93342
|
|
81 7PY -2.87390 1.15512 -1.15512 -1.49829 -0.72828
|
|
82 7PZ 1.15512 -2.87390 1.15512 -0.11844 -1.66170
|
|
83 8D 0 0.01698 0.03397 0.01698 0.00254 0.03561
|
|
84 8D+1 0.04957 -0.07686 0.07686 -0.01030 -0.00501
|
|
85 8D-1 0.07686 -0.07686 0.04957 0.00949 -0.00642
|
|
86 8D+2 0.02942 0.00000 -0.02942 0.03561 -0.00254
|
|
87 8D-2 -0.07686 0.04957 -0.07686 -0.00081 -0.01143
|
|
88 9D 0 0.40349 0.80698 0.40349 0.05452 0.76492
|
|
89 9D+1 -0.01690 -0.73821 0.73821 -0.62504 -0.30382
|
|
90 9D-1 0.73821 -0.73821 -0.01690 0.57564 -0.38940
|
|
91 9D+2 0.69887 0.00000 -0.69887 0.76492 -0.05452
|
|
92 9D-2 -0.73821 -0.01690 -0.73821 -0.04941 -0.69321
|
|
93 4 H 1S 0.06794 0.06794 -0.06794 0.00000 0.00000
|
|
94 2S -8.63337 -8.63337 8.63337 0.00000 0.00000
|
|
95 3S -10.05096 -10.05096 10.05096 0.00000 0.00000
|
|
96 4S -0.20228 -0.20228 0.20228 0.00000 0.00000
|
|
97 5PX 0.02765 0.02765 0.02240 0.06064 -0.04102
|
|
98 5PY 0.02240 -0.02765 0.02765 0.06585 0.03201
|
|
99 5PZ -0.02765 0.02240 0.02765 -0.00521 -0.07303
|
|
100 6PX 1.49883 1.49883 -3.95497 -1.64600 1.11345
|
|
101 6PY -3.95497 -1.49883 1.49883 -1.78728 -0.86875
|
|
102 6PZ -1.49883 -3.95497 1.49883 0.14128 1.98220
|
|
103 7PX 1.15512 1.15512 -2.87390 -1.37985 0.93342
|
|
104 7PY -2.87390 -1.15512 1.15512 -1.49829 -0.72828
|
|
105 7PZ -1.15512 -2.87390 1.15512 0.11844 1.66170
|
|
106 8D 0 0.01698 -0.03397 -0.01698 0.00254 0.03561
|
|
107 8D+1 0.04957 0.07686 -0.07686 -0.01030 -0.00501
|
|
108 8D-1 -0.07686 -0.07686 0.04957 -0.00949 0.00642
|
|
109 8D+2 0.02942 0.00000 0.02942 0.03561 -0.00254
|
|
110 8D-2 0.07686 0.04957 -0.07686 0.00081 0.01143
|
|
111 9D 0 0.40349 -0.80698 -0.40349 0.05452 0.76492
|
|
112 9D+1 -0.01690 0.73821 -0.73821 -0.62504 -0.30382
|
|
113 9D-1 -0.73821 -0.73821 -0.01690 -0.57564 0.38940
|
|
114 9D+2 0.69887 0.00000 0.69887 0.76492 -0.05452
|
|
115 9D-2 0.73821 -0.01690 -0.73821 0.04941 0.69321
|
|
116 5 H 1S -0.06794 0.06794 0.06794 0.00000 0.00000
|
|
117 2S 8.63337 -8.63337 -8.63337 0.00000 0.00000
|
|
118 3S 10.05096 -10.05096 -10.05096 0.00000 0.00000
|
|
119 4S 0.20228 -0.20228 -0.20228 0.00000 0.00000
|
|
120 5PX 0.02765 -0.02765 0.02240 -0.06064 0.04102
|
|
121 5PY 0.02240 0.02765 0.02765 -0.06585 -0.03201
|
|
122 5PZ 0.02765 0.02240 -0.02765 -0.00521 -0.07303
|
|
123 6PX 1.49883 -1.49883 -3.95497 1.64600 -1.11345
|
|
124 6PY -3.95497 1.49883 1.49883 1.78728 0.86875
|
|
125 6PZ 1.49883 -3.95497 -1.49883 0.14128 1.98220
|
|
126 7PX 1.15512 -1.15512 -2.87390 1.37985 -0.93342
|
|
127 7PY -2.87390 1.15512 1.15512 1.49829 0.72828
|
|
128 7PZ 1.15512 -2.87390 -1.15512 0.11844 1.66170
|
|
129 8D 0 -0.01698 -0.03397 0.01698 0.00254 0.03561
|
|
130 8D+1 0.04957 -0.07686 -0.07686 0.01030 0.00501
|
|
131 8D-1 -0.07686 0.07686 0.04957 0.00949 -0.00642
|
|
132 8D+2 -0.02942 0.00000 -0.02942 0.03561 -0.00254
|
|
133 8D-2 -0.07686 0.04957 0.07686 0.00081 0.01143
|
|
134 9D 0 -0.40349 -0.80698 0.40349 0.05452 0.76492
|
|
135 9D+1 -0.01690 -0.73821 -0.73821 0.62504 0.30382
|
|
136 9D-1 -0.73821 0.73821 -0.01690 0.57564 -0.38940
|
|
137 9D+2 -0.69887 0.00000 -0.69887 0.76492 -0.05452
|
|
138 9D-2 -0.73821 -0.01690 0.73821 0.04941 0.69321
|
|
86 87 88 89 90
|
|
(A1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.58190 2.91082 3.24964 3.24964 3.24964
|
|
1 1 C 1S 0.07258 -0.07715 0.00000 0.00000 0.00000
|
|
2 2S -2.04140 1.29085 0.00000 0.00000 0.00000
|
|
3 3S -2.66534 0.57357 0.00000 0.00000 0.00000
|
|
4 4S 34.51671 27.62976 0.00000 0.00000 0.00000
|
|
5 5S 3.19275 2.78359 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.34957
|
|
7 6PY 0.00000 0.00000 -0.34957 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.34957 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 3.81547
|
|
10 7PY 0.00000 0.00000 3.81547 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 3.81547 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 6.12254
|
|
13 8PY 0.00000 0.00000 6.12254 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 6.12254 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.84296
|
|
16 9PY 0.00000 0.00000 0.84296 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.84296 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.15635 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15635
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.15635 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.75283 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.75283
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.75283 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.42032 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.42032
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 1.42032 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.74353 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.45532
|
|
35 13F-1 0.00000 0.00000 0.45532 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.65937 0.89802 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.58781
|
|
39 13F-3 0.00000 0.00000 0.58781 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 1.75868 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.07697
|
|
42 14F-1 0.00000 0.00000 -1.07697 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 2.93449 0.45938 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.39036
|
|
46 14F-3 0.00000 0.00000 -1.39036 0.00000 0.00000
|
|
47 2 H 1S 0.21193 0.52908 0.62517 0.62517 0.62517
|
|
48 2S -7.62245 -4.70046 -3.22950 -3.22950 -3.22950
|
|
49 3S -4.91214 -4.89901 -3.43142 -3.43142 -3.43142
|
|
50 4S -0.14071 -0.19837 -0.54613 -0.54613 -0.54613
|
|
51 5PX 0.10665 0.05073 0.11200 0.11200 0.12773
|
|
52 5PY 0.10665 0.05073 0.12773 0.11200 0.11200
|
|
53 5PZ 0.10665 0.05073 0.11200 0.12773 0.11200
|
|
54 6PX 0.40394 0.85525 0.96563 0.96563 0.27306
|
|
55 6PY 0.40394 0.85525 0.27306 0.96563 0.96563
|
|
56 6PZ 0.40394 0.85525 0.96563 0.27306 0.96563
|
|
57 7PX 0.20530 0.83800 0.38703 0.38703 0.03284
|
|
58 7PY 0.20530 0.83800 0.03284 0.38703 0.38703
|
|
59 7PZ 0.20530 0.83800 0.38703 0.03284 0.38703
|
|
60 8D 0 0.00000 0.00000 0.06216 -0.12432 0.06216
|
|
61 8D+1 -0.14286 -0.04016 -0.00114 -0.05098 -0.05098
|
|
62 8D-1 -0.14286 -0.04016 -0.05098 -0.05098 -0.00114
|
|
63 8D+2 0.00000 0.00000 0.10766 0.00000 -0.10766
|
|
64 8D-2 -0.14286 -0.04016 -0.05098 -0.00114 -0.05098
|
|
65 9D 0 0.00000 0.00000 0.12695 -0.25390 0.12695
|
|
66 9D+1 0.67472 0.02245 -0.52598 0.19055 0.19055
|
|
67 9D-1 0.67472 0.02245 0.19055 0.19055 -0.52598
|
|
68 9D+2 0.00000 0.00000 0.21988 0.00000 -0.21988
|
|
69 9D-2 0.67472 0.02245 0.19055 -0.52598 0.19055
|
|
70 3 H 1S 0.21193 0.52908 -0.62517 0.62517 -0.62517
|
|
71 2S -7.62245 -4.70046 3.22950 -3.22950 3.22950
|
|
72 3S -4.91214 -4.89901 3.43142 -3.43142 3.43142
|
|
73 4S -0.14071 -0.19837 0.54613 -0.54613 0.54613
|
|
74 5PX -0.10665 -0.05073 0.11200 -0.11200 0.12773
|
|
75 5PY -0.10665 -0.05073 0.12773 -0.11200 0.11200
|
|
76 5PZ 0.10665 0.05073 -0.11200 0.12773 -0.11200
|
|
77 6PX -0.40394 -0.85525 0.96563 -0.96563 0.27306
|
|
78 6PY -0.40394 -0.85525 0.27306 -0.96563 0.96563
|
|
79 6PZ 0.40394 0.85525 -0.96563 0.27306 -0.96563
|
|
80 7PX -0.20530 -0.83800 0.38703 -0.38703 0.03284
|
|
81 7PY -0.20530 -0.83800 0.03284 -0.38703 0.38703
|
|
82 7PZ 0.20530 0.83800 -0.38703 0.03284 -0.38703
|
|
83 8D 0 0.00000 0.00000 -0.06216 -0.12432 -0.06216
|
|
84 8D+1 0.14286 0.04016 -0.00114 0.05098 -0.05098
|
|
85 8D-1 0.14286 0.04016 -0.05098 0.05098 -0.00114
|
|
86 8D+2 0.00000 0.00000 -0.10766 0.00000 0.10766
|
|
87 8D-2 -0.14286 -0.04016 0.05098 -0.00114 0.05098
|
|
88 9D 0 0.00000 0.00000 -0.12695 -0.25390 -0.12695
|
|
89 9D+1 -0.67472 -0.02245 -0.52598 -0.19055 0.19055
|
|
90 9D-1 -0.67472 -0.02245 0.19055 -0.19055 -0.52598
|
|
91 9D+2 0.00000 0.00000 -0.21988 0.00000 0.21988
|
|
92 9D-2 0.67472 0.02245 -0.19055 -0.52598 -0.19055
|
|
93 4 H 1S 0.21193 0.52908 -0.62517 -0.62517 0.62517
|
|
94 2S -7.62245 -4.70046 3.22950 3.22950 -3.22950
|
|
95 3S -4.91214 -4.89901 3.43142 3.43142 -3.43142
|
|
96 4S -0.14071 -0.19837 0.54613 0.54613 -0.54613
|
|
97 5PX 0.10665 0.05073 -0.11200 -0.11200 0.12773
|
|
98 5PY -0.10665 -0.05073 0.12773 0.11200 -0.11200
|
|
99 5PZ -0.10665 -0.05073 0.11200 0.12773 -0.11200
|
|
100 6PX 0.40394 0.85525 -0.96563 -0.96563 0.27306
|
|
101 6PY -0.40394 -0.85525 0.27306 0.96563 -0.96563
|
|
102 6PZ -0.40394 -0.85525 0.96563 0.27306 -0.96563
|
|
103 7PX 0.20530 0.83800 -0.38703 -0.38703 0.03284
|
|
104 7PY -0.20530 -0.83800 0.03284 0.38703 -0.38703
|
|
105 7PZ -0.20530 -0.83800 0.38703 0.03284 -0.38703
|
|
106 8D 0 0.00000 0.00000 -0.06216 0.12432 0.06216
|
|
107 8D+1 0.14286 0.04016 -0.00114 -0.05098 0.05098
|
|
108 8D-1 -0.14286 -0.04016 0.05098 0.05098 -0.00114
|
|
109 8D+2 0.00000 0.00000 -0.10766 0.00000 -0.10766
|
|
110 8D-2 0.14286 0.04016 -0.05098 -0.00114 0.05098
|
|
111 9D 0 0.00000 0.00000 -0.12695 0.25390 0.12695
|
|
112 9D+1 -0.67472 -0.02245 -0.52598 0.19055 -0.19055
|
|
113 9D-1 0.67472 0.02245 -0.19055 -0.19055 -0.52598
|
|
114 9D+2 0.00000 0.00000 -0.21988 0.00000 -0.21988
|
|
115 9D-2 -0.67472 -0.02245 0.19055 -0.52598 -0.19055
|
|
116 5 H 1S 0.21193 0.52908 0.62517 -0.62517 -0.62517
|
|
117 2S -7.62245 -4.70046 -3.22950 3.22950 3.22950
|
|
118 3S -4.91214 -4.89901 -3.43142 3.43142 3.43142
|
|
119 4S -0.14071 -0.19837 -0.54613 0.54613 0.54613
|
|
120 5PX -0.10665 -0.05073 -0.11200 0.11200 0.12773
|
|
121 5PY 0.10665 0.05073 0.12773 -0.11200 -0.11200
|
|
122 5PZ -0.10665 -0.05073 -0.11200 0.12773 0.11200
|
|
123 6PX -0.40394 -0.85525 -0.96563 0.96563 0.27306
|
|
124 6PY 0.40394 0.85525 0.27306 -0.96563 -0.96563
|
|
125 6PZ -0.40394 -0.85525 -0.96563 0.27306 0.96563
|
|
126 7PX -0.20530 -0.83800 -0.38703 0.38703 0.03284
|
|
127 7PY 0.20530 0.83800 0.03284 -0.38703 -0.38703
|
|
128 7PZ -0.20530 -0.83800 -0.38703 0.03284 0.38703
|
|
129 8D 0 0.00000 0.00000 0.06216 0.12432 -0.06216
|
|
130 8D+1 -0.14286 -0.04016 -0.00114 0.05098 0.05098
|
|
131 8D-1 0.14286 0.04016 0.05098 -0.05098 -0.00114
|
|
132 8D+2 0.00000 0.00000 0.10766 0.00000 0.10766
|
|
133 8D-2 0.14286 0.04016 0.05098 -0.00114 -0.05098
|
|
134 9D 0 0.00000 0.00000 0.12695 0.25390 -0.12695
|
|
135 9D+1 0.67472 0.02245 -0.52598 -0.19055 -0.19055
|
|
136 9D-1 -0.67472 -0.02245 -0.19055 0.19055 -0.52598
|
|
137 9D+2 0.00000 0.00000 0.21988 0.00000 0.21988
|
|
138 9D-2 -0.67472 -0.02245 -0.19055 -0.52598 0.19055
|
|
91 92 93 94 95
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.49073 3.49073 3.57238 3.57238 3.57238
|
|
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 -0.94468
|
|
7 6PY 0.00000 0.00000 -0.94468 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.94468 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 5.08139
|
|
10 7PY 0.00000 0.00000 5.08139 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 5.08139 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 8.27973
|
|
13 8PY 0.00000 0.00000 8.27973 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 8.27973 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.82006
|
|
16 9PY 0.00000 0.00000 0.82006 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.82006 0.00000
|
|
18 10D 0 -0.03976 -0.98992 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.29545 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.29545
|
|
21 10D+2 -0.98992 0.03976 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.29545 0.00000
|
|
23 11D 0 0.11634 2.89619 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 3.43976 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 3.43976
|
|
26 11D+2 2.89619 -0.11634 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 3.43976 0.00000
|
|
28 12D 0 -0.02256 -0.56157 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.29847 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.29847
|
|
31 12D+2 -0.56157 0.02256 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 1.29847 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.58002 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.35519
|
|
35 13F-1 0.00000 0.00000 -0.35519 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 0.45854
|
|
39 13F-3 0.00000 0.00000 -0.45854 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -1.97584 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.20995
|
|
42 14F-1 0.00000 0.00000 1.20995 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 -1.56204
|
|
46 14F-3 0.00000 0.00000 1.56204 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.01127 0.01127 0.01127
|
|
48 2S 0.00000 0.00000 -4.45160 -4.45160 -4.45160
|
|
49 3S 0.00000 0.00000 -5.17801 -5.17801 -5.17801
|
|
50 4S 0.00000 0.00000 -0.54415 -0.54415 -0.54415
|
|
51 5PX -0.16729 0.10575 0.00713 0.00713 0.16774
|
|
52 5PY 0.17523 0.09200 0.16774 0.00713 0.00713
|
|
53 5PZ -0.00794 -0.19775 0.00713 0.16774 0.00713
|
|
54 6PX -0.52816 0.33389 0.69420 0.69420 0.83557
|
|
55 6PY 0.55324 0.29045 0.83557 0.69420 0.69420
|
|
56 6PZ -0.02508 -0.62435 0.69420 0.83557 0.69420
|
|
57 7PX 0.13373 -0.08454 0.71393 0.71393 0.34454
|
|
58 7PY -0.14008 -0.07354 0.34454 0.71393 0.71393
|
|
59 7PZ 0.00635 0.15809 0.71393 0.34454 0.71393
|
|
60 8D 0 0.00922 0.22955 -0.00921 0.01841 -0.00921
|
|
61 8D+1 0.00582 0.00306 0.09234 -0.12377 -0.12377
|
|
62 8D-1 -0.00556 0.00351 -0.12377 -0.12377 0.09234
|
|
63 8D+2 0.22955 -0.00922 -0.01595 0.00000 0.01595
|
|
64 8D-2 -0.00026 -0.00657 -0.12377 0.09234 -0.12377
|
|
65 9D 0 0.00184 0.04579 -0.15149 0.30298 -0.15149
|
|
66 9D+1 0.22665 0.11899 0.00537 -0.07934 -0.07934
|
|
67 9D-1 -0.21638 0.13679 -0.07934 -0.07934 0.00537
|
|
68 9D+2 0.04579 -0.00184 -0.26238 0.00000 0.26238
|
|
69 9D-2 -0.01027 -0.25578 -0.07934 0.00537 -0.07934
|
|
70 3 H 1S 0.00000 0.00000 -0.01127 0.01127 -0.01127
|
|
71 2S 0.00000 0.00000 4.45160 -4.45160 4.45160
|
|
72 3S 0.00000 0.00000 5.17801 -5.17801 5.17801
|
|
73 4S 0.00000 0.00000 0.54415 -0.54415 0.54415
|
|
74 5PX 0.16729 -0.10575 0.00713 -0.00713 0.16774
|
|
75 5PY -0.17523 -0.09200 0.16774 -0.00713 0.00713
|
|
76 5PZ -0.00794 -0.19775 -0.00713 0.16774 -0.00713
|
|
77 6PX 0.52816 -0.33389 0.69420 -0.69420 0.83557
|
|
78 6PY -0.55324 -0.29045 0.83557 -0.69420 0.69420
|
|
79 6PZ -0.02508 -0.62435 -0.69420 0.83557 -0.69420
|
|
80 7PX -0.13373 0.08454 0.71393 -0.71393 0.34454
|
|
81 7PY 0.14008 0.07354 0.34454 -0.71393 0.71393
|
|
82 7PZ 0.00635 0.15809 -0.71393 0.34454 -0.71393
|
|
83 8D 0 0.00922 0.22955 0.00921 0.01841 0.00921
|
|
84 8D+1 -0.00582 -0.00306 0.09234 0.12377 -0.12377
|
|
85 8D-1 0.00556 -0.00351 -0.12377 0.12377 0.09234
|
|
86 8D+2 0.22955 -0.00922 0.01595 0.00000 -0.01595
|
|
87 8D-2 -0.00026 -0.00657 0.12377 0.09234 0.12377
|
|
88 9D 0 0.00184 0.04579 0.15149 0.30298 0.15149
|
|
89 9D+1 -0.22665 -0.11899 0.00537 0.07934 -0.07934
|
|
90 9D-1 0.21638 -0.13679 -0.07934 0.07934 0.00537
|
|
91 9D+2 0.04579 -0.00184 0.26238 0.00000 -0.26238
|
|
92 9D-2 -0.01027 -0.25578 0.07934 0.00537 0.07934
|
|
93 4 H 1S 0.00000 0.00000 -0.01127 -0.01127 0.01127
|
|
94 2S 0.00000 0.00000 4.45160 4.45160 -4.45160
|
|
95 3S 0.00000 0.00000 5.17801 5.17801 -5.17801
|
|
96 4S 0.00000 0.00000 0.54415 0.54415 -0.54415
|
|
97 5PX -0.16729 0.10575 -0.00713 -0.00713 0.16774
|
|
98 5PY -0.17523 -0.09200 0.16774 0.00713 -0.00713
|
|
99 5PZ 0.00794 0.19775 0.00713 0.16774 -0.00713
|
|
100 6PX -0.52816 0.33389 -0.69420 -0.69420 0.83557
|
|
101 6PY -0.55324 -0.29045 0.83557 0.69420 -0.69420
|
|
102 6PZ 0.02508 0.62435 0.69420 0.83557 -0.69420
|
|
103 7PX 0.13373 -0.08454 -0.71393 -0.71393 0.34454
|
|
104 7PY 0.14008 0.07354 0.34454 0.71393 -0.71393
|
|
105 7PZ -0.00635 -0.15809 0.71393 0.34454 -0.71393
|
|
106 8D 0 0.00922 0.22955 0.00921 -0.01841 -0.00921
|
|
107 8D+1 -0.00582 -0.00306 0.09234 -0.12377 0.12377
|
|
108 8D-1 -0.00556 0.00351 0.12377 0.12377 0.09234
|
|
109 8D+2 0.22955 -0.00922 0.01595 0.00000 0.01595
|
|
110 8D-2 0.00026 0.00657 -0.12377 0.09234 0.12377
|
|
111 9D 0 0.00184 0.04579 0.15149 -0.30298 -0.15149
|
|
112 9D+1 -0.22665 -0.11899 0.00537 -0.07934 0.07934
|
|
113 9D-1 -0.21638 0.13679 0.07934 0.07934 0.00537
|
|
114 9D+2 0.04579 -0.00184 0.26238 0.00000 0.26238
|
|
115 9D-2 0.01027 0.25578 -0.07934 0.00537 0.07934
|
|
116 5 H 1S 0.00000 0.00000 0.01127 -0.01127 -0.01127
|
|
117 2S 0.00000 0.00000 -4.45160 4.45160 4.45160
|
|
118 3S 0.00000 0.00000 -5.17801 5.17801 5.17801
|
|
119 4S 0.00000 0.00000 -0.54415 0.54415 0.54415
|
|
120 5PX 0.16729 -0.10575 -0.00713 0.00713 0.16774
|
|
121 5PY 0.17523 0.09200 0.16774 -0.00713 -0.00713
|
|
122 5PZ 0.00794 0.19775 -0.00713 0.16774 0.00713
|
|
123 6PX 0.52816 -0.33389 -0.69420 0.69420 0.83557
|
|
124 6PY 0.55324 0.29045 0.83557 -0.69420 -0.69420
|
|
125 6PZ 0.02508 0.62435 -0.69420 0.83557 0.69420
|
|
126 7PX -0.13373 0.08454 -0.71393 0.71393 0.34454
|
|
127 7PY -0.14008 -0.07354 0.34454 -0.71393 -0.71393
|
|
128 7PZ -0.00635 -0.15809 -0.71393 0.34454 0.71393
|
|
129 8D 0 0.00922 0.22955 -0.00921 -0.01841 0.00921
|
|
130 8D+1 0.00582 0.00306 0.09234 0.12377 0.12377
|
|
131 8D-1 0.00556 -0.00351 0.12377 -0.12377 0.09234
|
|
132 8D+2 0.22955 -0.00922 -0.01595 0.00000 -0.01595
|
|
133 8D-2 0.00026 0.00657 0.12377 0.09234 -0.12377
|
|
134 9D 0 0.00184 0.04579 -0.15149 -0.30298 0.15149
|
|
135 9D+1 0.22665 0.11899 0.00537 0.07934 0.07934
|
|
136 9D-1 0.21638 -0.13679 0.07934 -0.07934 0.00537
|
|
137 9D+2 0.04579 -0.00184 -0.26238 0.00000 -0.26238
|
|
138 9D-2 0.01027 0.25578 0.07934 0.00537 -0.07934
|
|
96 97 98 99 100
|
|
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.57349 3.57349 3.57349 3.90532 3.90532
|
|
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 -0.68388 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.68388
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 4.33080 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 4.33080
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.55621 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.55621
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.01247 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01247
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 1.01168 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 1.01168
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.75168 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 -1.75168
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.76146 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 -0.76146
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.07881
|
|
34 13F+1 0.76890 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.76890 -0.04826 0.00000
|
|
36 13F+2 0.00000 0.97259 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.59559 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.59559 -0.06231 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.85485
|
|
41 14F+1 -0.28140 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.28140 -0.52348 0.00000
|
|
43 14F+2 0.00000 -0.35595 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.21797 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.21797 -0.67582 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.29550 0.29550
|
|
48 2S 0.00000 0.00000 0.00000 -0.76302 -0.76302
|
|
49 3S 0.00000 0.00000 0.00000 0.39485 0.39485
|
|
50 4S 0.00000 0.00000 0.00000 -0.10275 -0.10275
|
|
51 5PX 0.00000 0.12230 -0.12230 -0.11970 -0.11970
|
|
52 5PY -0.12230 -0.12230 0.00000 -0.18600 -0.11970
|
|
53 5PZ 0.12230 0.00000 0.12230 -0.11970 -0.18600
|
|
54 6PX 0.00000 -0.40069 0.40069 1.18826 1.18826
|
|
55 6PY 0.40069 0.40069 0.00000 0.30044 1.18826
|
|
56 6PZ -0.40069 0.00000 -0.40069 1.18826 0.30044
|
|
57 7PX 0.00000 -0.25075 0.25075 0.33121 0.33121
|
|
58 7PY 0.25075 0.25075 0.00000 0.09237 0.33121
|
|
59 7PZ -0.25075 0.00000 -0.25075 0.33121 0.09237
|
|
60 8D 0 -0.14247 0.00000 -0.14247 -0.05000 0.10001
|
|
61 8D+1 0.09078 0.09078 0.00000 0.07844 0.02530
|
|
62 8D-1 0.00000 -0.09078 0.09078 0.02530 0.02530
|
|
63 8D+2 -0.08225 -0.16451 0.08225 -0.08661 0.00000
|
|
64 8D-2 -0.09078 0.00000 -0.09078 0.02530 0.07844
|
|
65 9D 0 0.35807 0.00000 0.35807 -0.10509 0.21018
|
|
66 9D+1 0.22956 0.22956 0.00000 -0.64075 -0.28549
|
|
67 9D-1 0.00000 -0.22956 0.22956 -0.28549 -0.28549
|
|
68 9D+2 0.20673 0.41346 -0.20673 -0.18202 0.00000
|
|
69 9D-2 -0.22956 0.00000 -0.22956 -0.28549 -0.64075
|
|
70 3 H 1S 0.00000 0.00000 0.00000 -0.29550 0.29550
|
|
71 2S 0.00000 0.00000 0.00000 0.76302 -0.76302
|
|
72 3S 0.00000 0.00000 0.00000 -0.39485 0.39485
|
|
73 4S 0.00000 0.00000 0.00000 0.10275 -0.10275
|
|
74 5PX 0.00000 -0.12230 -0.12230 -0.11970 0.11970
|
|
75 5PY -0.12230 0.12230 0.00000 -0.18600 0.11970
|
|
76 5PZ -0.12230 0.00000 -0.12230 0.11970 -0.18600
|
|
77 6PX 0.00000 0.40069 0.40069 1.18826 -1.18826
|
|
78 6PY 0.40069 -0.40069 0.00000 0.30044 -1.18826
|
|
79 6PZ 0.40069 0.00000 0.40069 -1.18826 0.30044
|
|
80 7PX 0.00000 0.25075 0.25075 0.33121 -0.33121
|
|
81 7PY 0.25075 -0.25075 0.00000 0.09237 -0.33121
|
|
82 7PZ 0.25075 0.00000 0.25075 -0.33121 0.09237
|
|
83 8D 0 0.14247 0.00000 0.14247 0.05000 0.10001
|
|
84 8D+1 0.09078 -0.09078 0.00000 0.07844 -0.02530
|
|
85 8D-1 0.00000 0.09078 0.09078 0.02530 -0.02530
|
|
86 8D+2 0.08225 -0.16451 -0.08225 0.08661 0.00000
|
|
87 8D-2 0.09078 0.00000 0.09078 -0.02530 0.07844
|
|
88 9D 0 -0.35807 0.00000 -0.35807 0.10509 0.21018
|
|
89 9D+1 0.22956 -0.22956 0.00000 -0.64075 0.28549
|
|
90 9D-1 0.00000 0.22956 0.22956 -0.28549 0.28549
|
|
91 9D+2 -0.20673 0.41346 0.20673 0.18202 0.00000
|
|
92 9D-2 0.22956 0.00000 0.22956 0.28549 -0.64075
|
|
93 4 H 1S 0.00000 0.00000 0.00000 -0.29550 -0.29550
|
|
94 2S 0.00000 0.00000 0.00000 0.76302 0.76302
|
|
95 3S 0.00000 0.00000 0.00000 -0.39485 -0.39485
|
|
96 4S 0.00000 0.00000 0.00000 0.10275 0.10275
|
|
97 5PX 0.00000 -0.12230 0.12230 0.11970 0.11970
|
|
98 5PY 0.12230 -0.12230 0.00000 -0.18600 -0.11970
|
|
99 5PZ -0.12230 0.00000 0.12230 -0.11970 -0.18600
|
|
100 6PX 0.00000 0.40069 -0.40069 -1.18826 -1.18826
|
|
101 6PY -0.40069 0.40069 0.00000 0.30044 1.18826
|
|
102 6PZ 0.40069 0.00000 -0.40069 1.18826 0.30044
|
|
103 7PX 0.00000 0.25075 -0.25075 -0.33121 -0.33121
|
|
104 7PY -0.25075 0.25075 0.00000 0.09237 0.33121
|
|
105 7PZ 0.25075 0.00000 -0.25075 0.33121 0.09237
|
|
106 8D 0 -0.14247 0.00000 0.14247 0.05000 -0.10001
|
|
107 8D+1 -0.09078 0.09078 0.00000 0.07844 0.02530
|
|
108 8D-1 0.00000 0.09078 -0.09078 -0.02530 -0.02530
|
|
109 8D+2 -0.08225 0.16451 -0.08225 0.08661 0.00000
|
|
110 8D-2 0.09078 0.00000 -0.09078 0.02530 0.07844
|
|
111 9D 0 0.35807 0.00000 -0.35807 0.10509 -0.21018
|
|
112 9D+1 -0.22956 0.22956 0.00000 -0.64075 -0.28549
|
|
113 9D-1 0.00000 0.22956 -0.22956 0.28549 0.28549
|
|
114 9D+2 0.20673 -0.41346 0.20673 0.18202 0.00000
|
|
115 9D-2 0.22956 0.00000 -0.22956 -0.28549 -0.64075
|
|
116 5 H 1S 0.00000 0.00000 0.00000 0.29550 -0.29550
|
|
117 2S 0.00000 0.00000 0.00000 -0.76302 0.76302
|
|
118 3S 0.00000 0.00000 0.00000 0.39485 -0.39485
|
|
119 4S 0.00000 0.00000 0.00000 -0.10275 0.10275
|
|
120 5PX 0.00000 0.12230 0.12230 0.11970 -0.11970
|
|
121 5PY 0.12230 0.12230 0.00000 -0.18600 0.11970
|
|
122 5PZ 0.12230 0.00000 -0.12230 0.11970 -0.18600
|
|
123 6PX 0.00000 -0.40069 -0.40069 -1.18826 1.18826
|
|
124 6PY -0.40069 -0.40069 0.00000 0.30044 -1.18826
|
|
125 6PZ -0.40069 0.00000 0.40069 -1.18826 0.30044
|
|
126 7PX 0.00000 -0.25075 -0.25075 -0.33121 0.33121
|
|
127 7PY -0.25075 -0.25075 0.00000 0.09237 -0.33121
|
|
128 7PZ -0.25075 0.00000 0.25075 -0.33121 0.09237
|
|
129 8D 0 0.14247 0.00000 -0.14247 -0.05000 -0.10001
|
|
130 8D+1 -0.09078 -0.09078 0.00000 0.07844 -0.02530
|
|
131 8D-1 0.00000 -0.09078 -0.09078 -0.02530 0.02530
|
|
132 8D+2 0.08225 0.16451 0.08225 -0.08661 0.00000
|
|
133 8D-2 -0.09078 0.00000 0.09078 -0.02530 0.07844
|
|
134 9D 0 -0.35807 0.00000 0.35807 -0.10509 -0.21018
|
|
135 9D+1 -0.22956 -0.22956 0.00000 -0.64075 0.28549
|
|
136 9D-1 0.00000 -0.22956 -0.22956 0.28549 -0.28549
|
|
137 9D+2 -0.20673 -0.41346 -0.20673 -0.18202 0.00000
|
|
138 9D-2 -0.22956 0.00000 0.22956 0.28549 -0.64075
|
|
101 102 103 104 105
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.90532 4.05013 4.05013 4.05013 4.06478
|
|
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 -0.68388 0.00000 0.00000 -0.91729 0.00000
|
|
7 6PY 0.00000 -0.91729 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.91729 0.00000 0.00000
|
|
9 7PX 4.33080 0.00000 0.00000 8.57322 0.00000
|
|
10 7PY 0.00000 8.57322 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 8.57322 0.00000 0.00000
|
|
12 8PX -1.55621 0.00000 0.00000 10.13845 0.00000
|
|
13 8PY 0.00000 10.13845 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 10.13845 0.00000 0.00000
|
|
15 9PX -0.01247 0.00000 0.00000 0.52882 0.00000
|
|
16 9PY 0.00000 0.52882 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.52882 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.04473 0.00000 0.00000 0.00000
|
|
20 10D-1 1.01168 0.00000 0.00000 0.04473 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.04473 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 6.08288 0.00000 0.00000 0.00000
|
|
25 11D-1 -1.75168 0.00000 0.00000 6.08288 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 6.08288 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.68730 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.76146 0.00000 0.00000 1.68730 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 1.68730 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.66470 0.00000 0.00000
|
|
34 13F+1 -0.04826 0.00000 0.00000 0.40705 0.00000
|
|
35 13F-1 0.00000 0.40705 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.14980
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.06231 0.00000 0.00000 -0.52549 0.00000
|
|
39 13F-3 0.00000 0.52549 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.60872 0.00000 0.00000
|
|
41 14F+1 -0.52348 0.00000 0.00000 0.37276 0.00000
|
|
42 14F-1 0.00000 0.37276 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.26835
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.67582 0.00000 0.00000 -0.48124 0.00000
|
|
46 14F-3 0.00000 0.48124 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.29550 -0.18945 -0.18945 -0.18945 0.00000
|
|
48 2S -0.76302 -6.92965 -6.92965 -6.92965 0.00000
|
|
49 3S 0.39485 -9.60108 -9.60108 -9.60108 0.00000
|
|
50 4S -0.10275 -0.45216 -0.45216 -0.45216 0.00000
|
|
51 5PX -0.18600 -0.18146 -0.18146 0.02979 -0.10961
|
|
52 5PY -0.11970 0.02979 -0.18146 -0.18146 0.10961
|
|
53 5PZ -0.11970 -0.18146 0.02979 -0.18146 0.00000
|
|
54 6PX 0.30044 1.86116 1.86116 2.21716 0.34106
|
|
55 6PY 1.18826 2.21716 1.86116 1.86116 -0.34106
|
|
56 6PZ 1.18826 1.86116 2.21716 1.86116 0.00000
|
|
57 7PX 0.09237 1.33569 1.33569 1.79427 0.34626
|
|
58 7PY 0.33121 1.79427 1.33569 1.33569 -0.34626
|
|
59 7PZ 0.33121 1.33569 1.79427 1.33569 0.00000
|
|
60 8D 0 -0.05000 0.06606 -0.13212 0.06606 0.00000
|
|
61 8D+1 0.02530 -0.39146 -0.10820 -0.10820 0.37387
|
|
62 8D-1 0.07844 -0.10820 -0.10820 -0.39146 -0.37387
|
|
63 8D+2 0.08661 0.11442 0.00000 -0.11442 -0.10554
|
|
64 8D-2 0.02530 -0.10820 -0.39146 -0.10820 0.00000
|
|
65 9D 0 -0.10509 0.11595 -0.23190 0.11595 0.00000
|
|
66 9D+1 -0.28549 -0.10330 -0.29145 -0.29145 -0.31216
|
|
67 9D-1 -0.64075 -0.29145 -0.29145 -0.10330 0.31216
|
|
68 9D+2 0.18202 0.20083 0.00000 -0.20083 -0.13412
|
|
69 9D-2 -0.28549 -0.29145 -0.10330 -0.29145 0.00000
|
|
70 3 H 1S -0.29550 0.18945 -0.18945 0.18945 0.00000
|
|
71 2S 0.76302 6.92965 -6.92965 6.92965 0.00000
|
|
72 3S -0.39485 9.60108 -9.60108 9.60108 0.00000
|
|
73 4S 0.10275 0.45216 -0.45216 0.45216 0.00000
|
|
74 5PX -0.18600 -0.18146 0.18146 0.02979 0.10961
|
|
75 5PY -0.11970 0.02979 0.18146 -0.18146 -0.10961
|
|
76 5PZ 0.11970 0.18146 0.02979 0.18146 0.00000
|
|
77 6PX 0.30044 1.86116 -1.86116 2.21716 -0.34106
|
|
78 6PY 1.18826 2.21716 -1.86116 1.86116 0.34106
|
|
79 6PZ -1.18826 -1.86116 2.21716 -1.86116 0.00000
|
|
80 7PX 0.09237 1.33569 -1.33569 1.79427 -0.34626
|
|
81 7PY 0.33121 1.79427 -1.33569 1.33569 0.34626
|
|
82 7PZ -0.33121 -1.33569 1.79427 -1.33569 0.00000
|
|
83 8D 0 0.05000 -0.06606 -0.13212 -0.06606 0.00000
|
|
84 8D+1 0.02530 -0.39146 0.10820 -0.10820 -0.37387
|
|
85 8D-1 0.07844 -0.10820 0.10820 -0.39146 0.37387
|
|
86 8D+2 -0.08661 -0.11442 0.00000 0.11442 -0.10554
|
|
87 8D-2 -0.02530 0.10820 -0.39146 0.10820 0.00000
|
|
88 9D 0 0.10509 -0.11595 -0.23190 -0.11595 0.00000
|
|
89 9D+1 -0.28549 -0.10330 0.29145 -0.29145 0.31216
|
|
90 9D-1 -0.64075 -0.29145 0.29145 -0.10330 -0.31216
|
|
91 9D+2 -0.18202 -0.20083 0.00000 0.20083 -0.13412
|
|
92 9D-2 0.28549 0.29145 -0.10330 0.29145 0.00000
|
|
93 4 H 1S 0.29550 0.18945 0.18945 -0.18945 0.00000
|
|
94 2S -0.76302 6.92965 6.92965 -6.92965 0.00000
|
|
95 3S 0.39485 9.60108 9.60108 -9.60108 0.00000
|
|
96 4S -0.10275 0.45216 0.45216 -0.45216 0.00000
|
|
97 5PX -0.18600 0.18146 0.18146 0.02979 0.10961
|
|
98 5PY 0.11970 0.02979 -0.18146 0.18146 0.10961
|
|
99 5PZ 0.11970 -0.18146 0.02979 0.18146 0.00000
|
|
100 6PX 0.30044 -1.86116 -1.86116 2.21716 -0.34106
|
|
101 6PY -1.18826 2.21716 1.86116 -1.86116 -0.34106
|
|
102 6PZ -1.18826 1.86116 2.21716 -1.86116 0.00000
|
|
103 7PX 0.09237 -1.33569 -1.33569 1.79427 -0.34626
|
|
104 7PY -0.33121 1.79427 1.33569 -1.33569 -0.34626
|
|
105 7PZ -0.33121 1.33569 1.79427 -1.33569 0.00000
|
|
106 8D 0 -0.05000 -0.06606 0.13212 0.06606 0.00000
|
|
107 8D+1 -0.02530 -0.39146 -0.10820 0.10820 0.37387
|
|
108 8D-1 0.07844 0.10820 0.10820 -0.39146 0.37387
|
|
109 8D+2 0.08661 -0.11442 0.00000 -0.11442 0.10554
|
|
110 8D-2 -0.02530 -0.10820 -0.39146 0.10820 0.00000
|
|
111 9D 0 -0.10509 -0.11595 0.23190 0.11595 0.00000
|
|
112 9D+1 0.28549 -0.10330 -0.29145 0.29145 -0.31216
|
|
113 9D-1 -0.64075 0.29145 0.29145 -0.10330 -0.31216
|
|
114 9D+2 0.18202 -0.20083 0.00000 -0.20083 0.13412
|
|
115 9D-2 0.28549 -0.29145 -0.10330 0.29145 0.00000
|
|
116 5 H 1S -0.29550 -0.18945 0.18945 0.18945 0.00000
|
|
117 2S 0.76302 -6.92965 6.92965 6.92965 0.00000
|
|
118 3S -0.39485 -9.60108 9.60108 9.60108 0.00000
|
|
119 4S 0.10275 -0.45216 0.45216 0.45216 0.00000
|
|
120 5PX -0.18600 0.18146 -0.18146 0.02979 -0.10961
|
|
121 5PY 0.11970 0.02979 0.18146 0.18146 -0.10961
|
|
122 5PZ -0.11970 0.18146 0.02979 -0.18146 0.00000
|
|
123 6PX 0.30044 -1.86116 1.86116 2.21716 0.34106
|
|
124 6PY -1.18826 2.21716 -1.86116 -1.86116 0.34106
|
|
125 6PZ 1.18826 -1.86116 2.21716 1.86116 0.00000
|
|
126 7PX 0.09237 -1.33569 1.33569 1.79427 0.34626
|
|
127 7PY -0.33121 1.79427 -1.33569 -1.33569 0.34626
|
|
128 7PZ 0.33121 -1.33569 1.79427 1.33569 0.00000
|
|
129 8D 0 0.05000 0.06606 0.13212 -0.06606 0.00000
|
|
130 8D+1 -0.02530 -0.39146 0.10820 0.10820 -0.37387
|
|
131 8D-1 0.07844 0.10820 -0.10820 -0.39146 -0.37387
|
|
132 8D+2 -0.08661 0.11442 0.00000 0.11442 0.10554
|
|
133 8D-2 0.02530 0.10820 -0.39146 -0.10820 0.00000
|
|
134 9D 0 0.10509 0.11595 0.23190 -0.11595 0.00000
|
|
135 9D+1 0.28549 -0.10330 0.29145 0.29145 0.31216
|
|
136 9D-1 -0.64075 0.29145 -0.29145 -0.10330 0.31216
|
|
137 9D+2 -0.18202 0.20083 0.00000 0.20083 0.13412
|
|
138 9D-2 -0.28549 0.29145 -0.10330 -0.29145 0.00000
|
|
106 107 108 109 110
|
|
(T1)--V (T1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.06478 4.06478 4.11613 4.11613 4.24847
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03412
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.13836
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.48007
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 20.77676
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.05650
|
|
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 -0.01641 0.42477 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 0.42477 0.01641 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.04268 -1.10446 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 -1.10446 -0.04268 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.08809 2.27969 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 2.27969 0.08809 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 -0.11843 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.11843 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 -0.57813
|
|
38 13F+3 0.00000 -0.09174 0.00000 0.00000 0.00000
|
|
39 13F-3 0.09174 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 -0.21215 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.21215 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 1.96603
|
|
45 14F+3 0.00000 -0.16433 0.00000 0.00000 0.00000
|
|
46 14F-3 0.16433 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
|
|
51 5PX 0.10961 0.00000 0.11936 -0.06289 0.17484
|
|
52 5PY 0.00000 0.10961 -0.11415 -0.07192 0.17484
|
|
53 5PZ -0.10961 -0.10961 -0.00521 0.13481 0.17484
|
|
54 6PX -0.34106 0.00000 0.15559 -0.08199 0.08701
|
|
55 6PY 0.00000 -0.34106 -0.14880 -0.09375 0.08701
|
|
56 6PZ 0.34106 0.34106 -0.00679 0.17574 0.08701
|
|
57 7PX -0.34626 0.00000 -0.68761 0.36234 0.37555
|
|
58 7PY 0.00000 -0.34626 0.65760 0.41432 0.37555
|
|
59 7PZ 0.34626 0.34626 0.03001 -0.77666 0.37555
|
|
60 8D 0 -0.09140 -0.09140 -0.01607 0.41594 0.00000
|
|
61 8D+1 0.00000 0.37387 -0.24123 -0.15199 0.19622
|
|
62 8D-1 0.37387 0.00000 0.25224 -0.13292 0.19622
|
|
63 8D+2 0.05277 -0.05277 0.41594 0.01607 0.00000
|
|
64 8D-2 -0.37387 -0.37387 -0.01101 0.28491 0.19622
|
|
65 9D 0 -0.11615 -0.11615 0.01496 -0.38716 0.00000
|
|
66 9D+1 0.00000 -0.31216 0.08839 0.05569 0.17230
|
|
67 9D-1 -0.31216 0.00000 -0.09242 0.04870 0.17230
|
|
68 9D+2 0.06706 -0.06706 -0.38716 -0.01496 0.00000
|
|
69 9D-2 0.31216 0.31216 0.00403 -0.10439 0.17230
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
|
|
71 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
|
|
72 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
|
|
74 5PX 0.10961 0.00000 -0.11936 0.06289 -0.17484
|
|
75 5PY 0.00000 0.10961 0.11415 0.07192 -0.17484
|
|
76 5PZ 0.10961 0.10961 -0.00521 0.13481 0.17484
|
|
77 6PX -0.34106 0.00000 -0.15559 0.08199 -0.08701
|
|
78 6PY 0.00000 -0.34106 0.14880 0.09375 -0.08701
|
|
79 6PZ -0.34106 -0.34106 -0.00679 0.17574 0.08701
|
|
80 7PX -0.34626 0.00000 0.68761 -0.36234 -0.37555
|
|
81 7PY 0.00000 -0.34626 -0.65760 -0.41432 -0.37555
|
|
82 7PZ -0.34626 -0.34626 0.03001 -0.77666 0.37555
|
|
83 8D 0 0.09140 0.09140 -0.01607 0.41594 0.00000
|
|
84 8D+1 0.00000 0.37387 0.24123 0.15199 -0.19622
|
|
85 8D-1 0.37387 0.00000 -0.25224 0.13292 -0.19622
|
|
86 8D+2 -0.05277 0.05277 0.41594 0.01607 0.00000
|
|
87 8D-2 0.37387 0.37387 -0.01101 0.28491 0.19622
|
|
88 9D 0 0.11615 0.11615 0.01496 -0.38716 0.00000
|
|
89 9D+1 0.00000 -0.31216 -0.08839 -0.05569 -0.17230
|
|
90 9D-1 -0.31216 0.00000 0.09242 -0.04870 -0.17230
|
|
91 9D+2 -0.06706 0.06706 -0.38716 -0.01496 0.00000
|
|
92 9D-2 -0.31216 -0.31216 0.00403 -0.10439 0.17230
|
|
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
|
|
94 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
|
|
95 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
|
|
96 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
|
|
97 5PX -0.10961 0.00000 0.11936 -0.06289 0.17484
|
|
98 5PY 0.00000 -0.10961 0.11415 0.07192 -0.17484
|
|
99 5PZ -0.10961 0.10961 0.00521 -0.13481 -0.17484
|
|
100 6PX 0.34106 0.00000 0.15559 -0.08199 0.08701
|
|
101 6PY 0.00000 0.34106 0.14880 0.09375 -0.08701
|
|
102 6PZ 0.34106 -0.34106 0.00679 -0.17574 -0.08701
|
|
103 7PX 0.34626 0.00000 -0.68761 0.36234 0.37555
|
|
104 7PY 0.00000 0.34626 -0.65760 -0.41432 -0.37555
|
|
105 7PZ 0.34626 -0.34626 -0.03001 0.77666 -0.37555
|
|
106 8D 0 0.09140 -0.09140 -0.01607 0.41594 0.00000
|
|
107 8D+1 0.00000 -0.37387 0.24123 0.15199 -0.19622
|
|
108 8D-1 -0.37387 0.00000 0.25224 -0.13292 0.19622
|
|
109 8D+2 -0.05277 -0.05277 0.41594 0.01607 0.00000
|
|
110 8D-2 -0.37387 0.37387 0.01101 -0.28491 -0.19622
|
|
111 9D 0 0.11615 -0.11615 0.01496 -0.38716 0.00000
|
|
112 9D+1 0.00000 0.31216 -0.08839 -0.05569 -0.17230
|
|
113 9D-1 0.31216 0.00000 -0.09242 0.04870 0.17230
|
|
114 9D+2 -0.06706 -0.06706 -0.38716 -0.01496 0.00000
|
|
115 9D-2 0.31216 -0.31216 -0.00403 0.10439 -0.17230
|
|
116 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
|
|
120 5PX -0.10961 0.00000 -0.11936 0.06289 -0.17484
|
|
121 5PY 0.00000 -0.10961 -0.11415 -0.07192 0.17484
|
|
122 5PZ 0.10961 -0.10961 0.00521 -0.13481 -0.17484
|
|
123 6PX 0.34106 0.00000 -0.15559 0.08199 -0.08701
|
|
124 6PY 0.00000 0.34106 -0.14880 -0.09375 0.08701
|
|
125 6PZ -0.34106 0.34106 0.00679 -0.17574 -0.08701
|
|
126 7PX 0.34626 0.00000 0.68761 -0.36234 -0.37555
|
|
127 7PY 0.00000 0.34626 0.65760 0.41432 0.37555
|
|
128 7PZ -0.34626 0.34626 -0.03001 0.77666 -0.37555
|
|
129 8D 0 -0.09140 0.09140 -0.01607 0.41594 0.00000
|
|
130 8D+1 0.00000 -0.37387 -0.24123 -0.15199 0.19622
|
|
131 8D-1 -0.37387 0.00000 -0.25224 0.13292 -0.19622
|
|
132 8D+2 0.05277 0.05277 0.41594 0.01607 0.00000
|
|
133 8D-2 0.37387 -0.37387 0.01101 -0.28491 -0.19622
|
|
134 9D 0 -0.11615 0.11615 0.01496 -0.38716 0.00000
|
|
135 9D+1 0.00000 0.31216 0.08839 0.05569 0.17230
|
|
136 9D-1 0.31216 0.00000 0.09242 -0.04870 -0.17230
|
|
137 9D+2 0.06706 0.06706 -0.38716 -0.01496 0.00000
|
|
138 9D-2 -0.31216 0.31216 -0.00403 0.10439 -0.17230
|
|
111 112 113 114 115
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.56510 4.56510 4.56510 4.75490 4.75490
|
|
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 -0.27866 0.00000 0.00000
|
|
7 6PY -0.27866 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.27866 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 4.13676 0.00000 0.00000
|
|
10 7PY 4.13676 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 4.13676 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.67818 0.00000 0.00000
|
|
13 8PY 0.67818 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.67818 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.21413 0.00000 0.00000
|
|
16 9PY -0.21413 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.21413 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.05363 -0.73956
|
|
19 10D+1 -0.17331 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.17331 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.73956 -0.05363
|
|
22 10D-2 0.00000 -0.17331 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.30066 4.14635
|
|
24 11D+1 3.17055 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 3.17055 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 4.14635 0.30066
|
|
27 11D-2 0.00000 3.17055 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.16264 2.24295
|
|
29 12D+1 1.28186 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 1.28186 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 2.24295 0.16264
|
|
32 12D-2 0.00000 1.28186 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.78669 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.48175 0.00000 0.00000
|
|
35 13F-1 0.48175 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 -0.62193 0.00000 0.00000
|
|
39 13F-3 0.62193 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.40411 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.24747 0.00000 0.00000
|
|
42 14F-1 0.24747 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 -0.31948 0.00000 0.00000
|
|
46 14F-3 0.31948 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.15457 -0.15457 -0.15457 0.00000 0.00000
|
|
48 2S -3.31233 -3.31233 -3.31233 0.00000 0.00000
|
|
49 3S -2.32142 -2.32142 -2.32142 0.00000 0.00000
|
|
50 4S 0.07363 0.07363 0.07363 0.00000 0.00000
|
|
51 5PX 0.06869 0.06869 -0.17368 0.49585 -0.24026
|
|
52 5PY -0.17368 0.06869 0.06869 -0.45600 -0.30928
|
|
53 5PZ 0.06869 -0.17368 0.06869 -0.03985 0.54955
|
|
54 6PX 0.73035 0.73035 1.48694 -1.51939 0.73623
|
|
55 6PY 1.48694 0.73035 0.73035 1.39729 0.94772
|
|
56 6PZ 0.73035 1.48694 0.73035 0.12211 -1.68395
|
|
57 7PX 0.03905 0.03905 0.91886 -0.97931 0.47453
|
|
58 7PY 0.91886 0.03905 0.03905 0.90061 0.61085
|
|
59 7PZ 0.03905 0.91886 0.03905 0.07870 -1.08538
|
|
60 8D 0 -0.20656 0.41313 -0.20656 -0.00374 0.05157
|
|
61 8D+1 0.09390 -0.24467 -0.24467 0.13017 0.08829
|
|
62 8D-1 -0.24467 -0.24467 0.09390 -0.14154 0.06858
|
|
63 8D+2 -0.35778 0.00000 0.35778 0.05157 0.00374
|
|
64 8D-2 -0.24467 0.09390 -0.24467 0.01138 -0.15687
|
|
65 9D 0 0.20359 -0.40717 0.20359 -0.04040 0.55716
|
|
66 9D+1 -0.15563 -0.16251 -0.16251 0.34262 0.23238
|
|
67 9D-1 -0.16251 -0.16251 -0.15563 -0.37256 0.18052
|
|
68 9D+2 0.35262 0.00000 -0.35262 0.55716 0.04040
|
|
69 9D-2 -0.16251 -0.15563 -0.16251 0.02994 -0.41291
|
|
70 3 H 1S 0.15457 -0.15457 0.15457 0.00000 0.00000
|
|
71 2S 3.31233 -3.31233 3.31233 0.00000 0.00000
|
|
72 3S 2.32142 -2.32142 2.32142 0.00000 0.00000
|
|
73 4S -0.07363 0.07363 -0.07363 0.00000 0.00000
|
|
74 5PX 0.06869 -0.06869 -0.17368 -0.49585 0.24026
|
|
75 5PY -0.17368 -0.06869 0.06869 0.45600 0.30928
|
|
76 5PZ -0.06869 -0.17368 -0.06869 -0.03985 0.54955
|
|
77 6PX 0.73035 -0.73035 1.48694 1.51939 -0.73623
|
|
78 6PY 1.48694 -0.73035 0.73035 -1.39729 -0.94772
|
|
79 6PZ -0.73035 1.48694 -0.73035 0.12211 -1.68395
|
|
80 7PX 0.03905 -0.03905 0.91886 0.97931 -0.47453
|
|
81 7PY 0.91886 -0.03905 0.03905 -0.90061 -0.61085
|
|
82 7PZ -0.03905 0.91886 -0.03905 0.07870 -1.08538
|
|
83 8D 0 0.20656 0.41313 0.20656 -0.00374 0.05157
|
|
84 8D+1 0.09390 0.24467 -0.24467 -0.13017 -0.08829
|
|
85 8D-1 -0.24467 0.24467 0.09390 0.14154 -0.06858
|
|
86 8D+2 0.35778 0.00000 -0.35778 0.05157 0.00374
|
|
87 8D-2 0.24467 0.09390 0.24467 0.01138 -0.15687
|
|
88 9D 0 -0.20359 -0.40717 -0.20359 -0.04040 0.55716
|
|
89 9D+1 -0.15563 0.16251 -0.16251 -0.34262 -0.23238
|
|
90 9D-1 -0.16251 0.16251 -0.15563 0.37256 -0.18052
|
|
91 9D+2 -0.35262 0.00000 0.35262 0.55716 0.04040
|
|
92 9D-2 0.16251 -0.15563 0.16251 0.02994 -0.41291
|
|
93 4 H 1S 0.15457 0.15457 -0.15457 0.00000 0.00000
|
|
94 2S 3.31233 3.31233 -3.31233 0.00000 0.00000
|
|
95 3S 2.32142 2.32142 -2.32142 0.00000 0.00000
|
|
96 4S -0.07363 -0.07363 0.07363 0.00000 0.00000
|
|
97 5PX -0.06869 -0.06869 -0.17368 0.49585 -0.24026
|
|
98 5PY -0.17368 0.06869 -0.06869 0.45600 0.30928
|
|
99 5PZ 0.06869 -0.17368 -0.06869 0.03985 -0.54955
|
|
100 6PX -0.73035 -0.73035 1.48694 -1.51939 0.73623
|
|
101 6PY 1.48694 0.73035 -0.73035 -1.39729 -0.94772
|
|
102 6PZ 0.73035 1.48694 -0.73035 -0.12211 1.68395
|
|
103 7PX -0.03905 -0.03905 0.91886 -0.97931 0.47453
|
|
104 7PY 0.91886 0.03905 -0.03905 -0.90061 -0.61085
|
|
105 7PZ 0.03905 0.91886 -0.03905 -0.07870 1.08538
|
|
106 8D 0 0.20656 -0.41313 -0.20656 -0.00374 0.05157
|
|
107 8D+1 0.09390 -0.24467 0.24467 -0.13017 -0.08829
|
|
108 8D-1 0.24467 0.24467 0.09390 -0.14154 0.06858
|
|
109 8D+2 0.35778 0.00000 0.35778 0.05157 0.00374
|
|
110 8D-2 -0.24467 0.09390 0.24467 -0.01138 0.15687
|
|
111 9D 0 -0.20359 0.40717 0.20359 -0.04040 0.55716
|
|
112 9D+1 -0.15563 -0.16251 0.16251 -0.34262 -0.23238
|
|
113 9D-1 0.16251 0.16251 -0.15563 -0.37256 0.18052
|
|
114 9D+2 -0.35262 0.00000 -0.35262 0.55716 0.04040
|
|
115 9D-2 -0.16251 -0.15563 0.16251 -0.02994 0.41291
|
|
116 5 H 1S -0.15457 0.15457 0.15457 0.00000 0.00000
|
|
117 2S -3.31233 3.31233 3.31233 0.00000 0.00000
|
|
118 3S -2.32142 2.32142 2.32142 0.00000 0.00000
|
|
119 4S 0.07363 -0.07363 -0.07363 0.00000 0.00000
|
|
120 5PX -0.06869 0.06869 -0.17368 -0.49585 0.24026
|
|
121 5PY -0.17368 -0.06869 -0.06869 -0.45600 -0.30928
|
|
122 5PZ -0.06869 -0.17368 0.06869 0.03985 -0.54955
|
|
123 6PX -0.73035 0.73035 1.48694 1.51939 -0.73623
|
|
124 6PY 1.48694 -0.73035 -0.73035 1.39729 0.94772
|
|
125 6PZ -0.73035 1.48694 0.73035 -0.12211 1.68395
|
|
126 7PX -0.03905 0.03905 0.91886 0.97931 -0.47453
|
|
127 7PY 0.91886 -0.03905 -0.03905 0.90061 0.61085
|
|
128 7PZ -0.03905 0.91886 0.03905 -0.07870 1.08538
|
|
129 8D 0 -0.20656 -0.41313 0.20656 -0.00374 0.05157
|
|
130 8D+1 0.09390 0.24467 0.24467 0.13017 0.08829
|
|
131 8D-1 0.24467 -0.24467 0.09390 0.14154 -0.06858
|
|
132 8D+2 -0.35778 0.00000 -0.35778 0.05157 0.00374
|
|
133 8D-2 0.24467 0.09390 -0.24467 -0.01138 0.15687
|
|
134 9D 0 0.20359 0.40717 -0.20359 -0.04040 0.55716
|
|
135 9D+1 -0.15563 0.16251 0.16251 0.34262 0.23238
|
|
136 9D-1 0.16251 -0.16251 -0.15563 0.37256 -0.18052
|
|
137 9D+2 0.35262 0.00000 0.35262 0.55716 0.04040
|
|
138 9D-2 0.16251 -0.15563 -0.16251 -0.02994 0.41291
|
|
116 117 118 119 120
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 4.79414 4.79414 4.79414 4.85248 4.85248
|
|
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 -0.69509 0.00000 0.00000
|
|
7 6PY -0.69509 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.69509 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 3.58266 0.00000 0.00000
|
|
10 7PY 3.58266 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 3.58266 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.45839 0.00000 0.00000
|
|
13 8PY -1.45839 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.45839 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.52265 0.00000 0.00000
|
|
16 9PY -0.52265 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.52265 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.20903 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.20903 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.20903 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 4.84448 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 4.84448 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 4.84448 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.01484 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.01484 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.01484 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.06295 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.03855 0.00000 0.00000
|
|
35 13F-1 -0.03855 0.00000 0.00000 0.00000 0.60433
|
|
36 13F+2 0.00000 0.00000 0.00000 0.76443 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.04976 0.00000 0.00000
|
|
39 13F-3 -0.04976 0.00000 0.00000 0.00000 -0.46811
|
|
40 14F 0 0.00000 -1.68276 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 1.03048 0.00000 0.00000
|
|
42 14F-1 1.03048 0.00000 0.00000 0.00000 1.18103
|
|
43 14F+2 0.00000 0.00000 0.00000 1.49390 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -1.33034 0.00000 0.00000
|
|
46 14F-3 1.33034 0.00000 0.00000 0.00000 -0.91482
|
|
47 2 H 1S -0.30366 -0.30366 -0.30366 0.00000 0.00000
|
|
48 2S -3.84065 -3.84065 -3.84065 0.00000 0.00000
|
|
49 3S 0.54286 0.54286 0.54286 0.00000 0.00000
|
|
50 4S 0.24484 0.24484 0.24484 0.00000 0.00000
|
|
51 5PX 0.37637 0.37637 -0.39265 0.33708 -0.33708
|
|
52 5PY -0.39265 0.37637 0.37637 -0.33708 0.00000
|
|
53 5PZ 0.37637 -0.39265 0.37637 0.00000 0.33708
|
|
54 6PX 0.08146 0.08146 2.08375 -1.29905 1.29905
|
|
55 6PY 2.08375 0.08146 0.08146 1.29905 0.00000
|
|
56 6PZ 0.08146 2.08375 0.08146 0.00000 -1.29905
|
|
57 7PX -0.10299 -0.10299 0.38819 -0.22962 0.22962
|
|
58 7PY 0.38819 -0.10299 -0.10299 0.22962 0.00000
|
|
59 7PZ -0.10299 0.38819 -0.10299 0.00000 -0.22962
|
|
60 8D 0 0.06395 -0.12790 0.06395 0.00000 0.51910
|
|
61 8D+1 -0.10318 0.10910 0.10910 0.16743 0.00000
|
|
62 8D-1 0.10910 0.10910 -0.10318 -0.16743 0.16743
|
|
63 8D+2 0.11077 0.00000 -0.11077 0.59940 -0.29970
|
|
64 8D-2 0.10910 -0.10318 0.10910 0.00000 -0.16743
|
|
65 9D 0 0.14208 -0.28415 0.14208 0.00000 0.36121
|
|
66 9D+1 0.29655 -0.32744 -0.32744 0.12023 0.00000
|
|
67 9D-1 -0.32744 -0.32744 0.29655 -0.12023 0.12023
|
|
68 9D+2 0.24608 0.00000 -0.24608 0.41709 -0.20855
|
|
69 9D-2 -0.32744 0.29655 -0.32744 0.00000 -0.12023
|
|
70 3 H 1S 0.30366 -0.30366 0.30366 0.00000 0.00000
|
|
71 2S 3.84065 -3.84065 3.84065 0.00000 0.00000
|
|
72 3S -0.54286 0.54286 -0.54286 0.00000 0.00000
|
|
73 4S -0.24484 0.24484 -0.24484 0.00000 0.00000
|
|
74 5PX 0.37637 -0.37637 -0.39265 -0.33708 -0.33708
|
|
75 5PY -0.39265 -0.37637 0.37637 0.33708 0.00000
|
|
76 5PZ -0.37637 -0.39265 -0.37637 0.00000 -0.33708
|
|
77 6PX 0.08146 -0.08146 2.08375 1.29905 1.29905
|
|
78 6PY 2.08375 -0.08146 0.08146 -1.29905 0.00000
|
|
79 6PZ -0.08146 2.08375 -0.08146 0.00000 1.29905
|
|
80 7PX -0.10299 0.10299 0.38819 0.22962 0.22962
|
|
81 7PY 0.38819 0.10299 -0.10299 -0.22962 0.00000
|
|
82 7PZ 0.10299 0.38819 0.10299 0.00000 0.22962
|
|
83 8D 0 -0.06395 -0.12790 -0.06395 0.00000 -0.51910
|
|
84 8D+1 -0.10318 -0.10910 0.10910 -0.16743 0.00000
|
|
85 8D-1 0.10910 -0.10910 -0.10318 0.16743 0.16743
|
|
86 8D+2 -0.11077 0.00000 0.11077 0.59940 0.29970
|
|
87 8D-2 -0.10910 -0.10318 -0.10910 0.00000 0.16743
|
|
88 9D 0 -0.14208 -0.28415 -0.14208 0.00000 -0.36121
|
|
89 9D+1 0.29655 0.32744 -0.32744 -0.12023 0.00000
|
|
90 9D-1 -0.32744 0.32744 0.29655 0.12023 0.12023
|
|
91 9D+2 -0.24608 0.00000 0.24608 0.41709 0.20855
|
|
92 9D-2 0.32744 0.29655 0.32744 0.00000 0.12023
|
|
93 4 H 1S 0.30366 0.30366 -0.30366 0.00000 0.00000
|
|
94 2S 3.84065 3.84065 -3.84065 0.00000 0.00000
|
|
95 3S -0.54286 -0.54286 0.54286 0.00000 0.00000
|
|
96 4S -0.24484 -0.24484 0.24484 0.00000 0.00000
|
|
97 5PX -0.37637 -0.37637 -0.39265 -0.33708 0.33708
|
|
98 5PY -0.39265 0.37637 -0.37637 -0.33708 0.00000
|
|
99 5PZ 0.37637 -0.39265 -0.37637 0.00000 0.33708
|
|
100 6PX -0.08146 -0.08146 2.08375 1.29905 -1.29905
|
|
101 6PY 2.08375 0.08146 -0.08146 1.29905 0.00000
|
|
102 6PZ 0.08146 2.08375 -0.08146 0.00000 -1.29905
|
|
103 7PX 0.10299 0.10299 0.38819 0.22962 -0.22962
|
|
104 7PY 0.38819 -0.10299 0.10299 0.22962 0.00000
|
|
105 7PZ -0.10299 0.38819 0.10299 0.00000 -0.22962
|
|
106 8D 0 -0.06395 0.12790 0.06395 0.00000 -0.51910
|
|
107 8D+1 -0.10318 0.10910 -0.10910 0.16743 0.00000
|
|
108 8D-1 -0.10910 -0.10910 -0.10318 0.16743 -0.16743
|
|
109 8D+2 -0.11077 0.00000 -0.11077 -0.59940 0.29970
|
|
110 8D-2 0.10910 -0.10318 -0.10910 0.00000 -0.16743
|
|
111 9D 0 -0.14208 0.28415 0.14208 0.00000 -0.36121
|
|
112 9D+1 0.29655 -0.32744 0.32744 0.12023 0.00000
|
|
113 9D-1 0.32744 0.32744 0.29655 0.12023 -0.12023
|
|
114 9D+2 -0.24608 0.00000 -0.24608 -0.41709 0.20855
|
|
115 9D-2 -0.32744 0.29655 0.32744 0.00000 -0.12023
|
|
116 5 H 1S -0.30366 0.30366 0.30366 0.00000 0.00000
|
|
117 2S -3.84065 3.84065 3.84065 0.00000 0.00000
|
|
118 3S 0.54286 -0.54286 -0.54286 0.00000 0.00000
|
|
119 4S 0.24484 -0.24484 -0.24484 0.00000 0.00000
|
|
120 5PX -0.37637 0.37637 -0.39265 0.33708 0.33708
|
|
121 5PY -0.39265 -0.37637 -0.37637 0.33708 0.00000
|
|
122 5PZ -0.37637 -0.39265 0.37637 0.00000 -0.33708
|
|
123 6PX -0.08146 0.08146 2.08375 -1.29905 -1.29905
|
|
124 6PY 2.08375 -0.08146 -0.08146 -1.29905 0.00000
|
|
125 6PZ -0.08146 2.08375 0.08146 0.00000 1.29905
|
|
126 7PX 0.10299 -0.10299 0.38819 -0.22962 -0.22962
|
|
127 7PY 0.38819 0.10299 0.10299 -0.22962 0.00000
|
|
128 7PZ 0.10299 0.38819 -0.10299 0.00000 0.22962
|
|
129 8D 0 0.06395 0.12790 -0.06395 0.00000 0.51910
|
|
130 8D+1 -0.10318 -0.10910 -0.10910 -0.16743 0.00000
|
|
131 8D-1 -0.10910 0.10910 -0.10318 -0.16743 -0.16743
|
|
132 8D+2 0.11077 0.00000 0.11077 -0.59940 -0.29970
|
|
133 8D-2 -0.10910 -0.10318 0.10910 0.00000 0.16743
|
|
134 9D 0 0.14208 0.28415 -0.14208 0.00000 0.36121
|
|
135 9D+1 0.29655 0.32744 0.32744 -0.12023 0.00000
|
|
136 9D-1 0.32744 -0.32744 0.29655 -0.12023 -0.12023
|
|
137 9D+2 0.24608 0.00000 0.24608 -0.41709 -0.20855
|
|
138 9D-2 0.32744 0.29655 -0.32744 0.00000 0.12023
|
|
121 122 123 124 125
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 4.85248 5.17961 5.17961 5.17961 5.29349
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.31268
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.30551
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.10623
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 10.69693
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.65478
|
|
6 6PX 0.00000 0.00000 0.00000 0.44827 0.00000
|
|
7 6PY 0.00000 0.44827 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.44827 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.04457 0.00000
|
|
10 7PY 0.00000 0.04457 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.04457 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.80686 0.00000
|
|
13 8PY 0.00000 -1.80686 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.80686 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.27968 0.00000
|
|
16 9PY 0.00000 -0.27968 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.27968 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.30858 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.30858 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.30858 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 2.61681 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 2.61681 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 2.61681 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.20773 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.20773 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.20773 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.16932 0.00000 0.00000
|
|
34 13F+1 0.60433 0.00000 0.00000 0.10369 0.00000
|
|
35 13F-1 0.00000 0.10369 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 0.99541
|
|
38 13F+3 0.46811 0.00000 0.00000 -0.13386 0.00000
|
|
39 13F-3 0.00000 0.13386 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -1.33788 0.00000 0.00000
|
|
41 14F+1 1.18103 0.00000 0.00000 0.81928 0.00000
|
|
42 14F-1 0.00000 0.81928 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 0.64135
|
|
45 14F+3 0.91482 0.00000 0.00000 -1.05769 0.00000
|
|
46 14F-3 0.00000 1.05769 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.04053 0.04053 0.04053 -0.19484
|
|
48 2S 0.00000 -1.96397 -1.96397 -1.96397 -2.91759
|
|
49 3S 0.00000 0.10238 0.10238 0.10238 -1.30087
|
|
50 4S 0.00000 0.11108 0.11108 0.11108 -0.01438
|
|
51 5PX 0.00000 -0.04528 -0.04528 -0.43746 0.47265
|
|
52 5PY -0.33708 -0.43746 -0.04528 -0.04528 0.47265
|
|
53 5PZ 0.33708 -0.04528 -0.43746 -0.04528 0.47265
|
|
54 6PX 0.00000 0.07716 0.07716 2.01967 0.17262
|
|
55 6PY 1.29905 2.01967 0.07716 0.07716 0.17262
|
|
56 6PZ -1.29905 0.07716 2.01967 0.07716 0.17262
|
|
57 7PX 0.00000 0.02145 0.02145 0.40014 0.00806
|
|
58 7PY 0.22962 0.40014 0.02145 0.02145 0.00806
|
|
59 7PZ -0.22962 0.02145 0.40014 0.02145 0.00806
|
|
60 8D 0 0.51910 0.21583 -0.43165 0.21583 0.00000
|
|
61 8D+1 0.16743 0.11771 -0.35634 -0.35634 -0.29991
|
|
62 8D-1 0.00000 -0.35634 -0.35634 0.11771 -0.29991
|
|
63 8D+2 0.29970 0.37382 0.00000 -0.37382 0.00000
|
|
64 8D-2 -0.16743 -0.35634 0.11771 -0.35634 -0.29991
|
|
65 9D 0 0.36121 0.08217 -0.16434 0.08217 0.00000
|
|
66 9D+1 0.12023 0.18050 -0.32975 -0.32975 0.30374
|
|
67 9D-1 0.00000 -0.32975 -0.32975 0.18050 0.30374
|
|
68 9D+2 0.20855 0.14232 0.00000 -0.14232 0.00000
|
|
69 9D-2 -0.12023 -0.32975 0.18050 -0.32975 0.30374
|
|
70 3 H 1S 0.00000 -0.04053 0.04053 -0.04053 -0.19484
|
|
71 2S 0.00000 1.96397 -1.96397 1.96397 -2.91759
|
|
72 3S 0.00000 -0.10238 0.10238 -0.10238 -1.30087
|
|
73 4S 0.00000 -0.11108 0.11108 -0.11108 -0.01438
|
|
74 5PX 0.00000 -0.04528 0.04528 -0.43746 -0.47265
|
|
75 5PY -0.33708 -0.43746 0.04528 -0.04528 -0.47265
|
|
76 5PZ -0.33708 0.04528 -0.43746 0.04528 0.47265
|
|
77 6PX 0.00000 0.07716 -0.07716 2.01967 -0.17262
|
|
78 6PY 1.29905 2.01967 -0.07716 0.07716 -0.17262
|
|
79 6PZ 1.29905 -0.07716 2.01967 -0.07716 0.17262
|
|
80 7PX 0.00000 0.02145 -0.02145 0.40014 -0.00806
|
|
81 7PY 0.22962 0.40014 -0.02145 0.02145 -0.00806
|
|
82 7PZ 0.22962 -0.02145 0.40014 -0.02145 0.00806
|
|
83 8D 0 -0.51910 -0.21583 -0.43165 -0.21583 0.00000
|
|
84 8D+1 0.16743 0.11771 0.35634 -0.35634 0.29991
|
|
85 8D-1 0.00000 -0.35634 0.35634 0.11771 0.29991
|
|
86 8D+2 -0.29970 -0.37382 0.00000 0.37382 0.00000
|
|
87 8D-2 0.16743 0.35634 0.11771 0.35634 -0.29991
|
|
88 9D 0 -0.36121 -0.08217 -0.16434 -0.08217 0.00000
|
|
89 9D+1 0.12023 0.18050 0.32975 -0.32975 -0.30374
|
|
90 9D-1 0.00000 -0.32975 0.32975 0.18050 -0.30374
|
|
91 9D+2 -0.20855 -0.14232 0.00000 0.14232 0.00000
|
|
92 9D-2 0.12023 0.32975 0.18050 0.32975 0.30374
|
|
93 4 H 1S 0.00000 -0.04053 -0.04053 0.04053 -0.19484
|
|
94 2S 0.00000 1.96397 1.96397 -1.96397 -2.91759
|
|
95 3S 0.00000 -0.10238 -0.10238 0.10238 -1.30087
|
|
96 4S 0.00000 -0.11108 -0.11108 0.11108 -0.01438
|
|
97 5PX 0.00000 0.04528 0.04528 -0.43746 0.47265
|
|
98 5PY 0.33708 -0.43746 -0.04528 0.04528 -0.47265
|
|
99 5PZ -0.33708 -0.04528 -0.43746 0.04528 -0.47265
|
|
100 6PX 0.00000 -0.07716 -0.07716 2.01967 0.17262
|
|
101 6PY -1.29905 2.01967 0.07716 -0.07716 -0.17262
|
|
102 6PZ 1.29905 0.07716 2.01967 -0.07716 -0.17262
|
|
103 7PX 0.00000 -0.02145 -0.02145 0.40014 0.00806
|
|
104 7PY -0.22962 0.40014 0.02145 -0.02145 -0.00806
|
|
105 7PZ 0.22962 0.02145 0.40014 -0.02145 -0.00806
|
|
106 8D 0 0.51910 -0.21583 0.43165 0.21583 0.00000
|
|
107 8D+1 -0.16743 0.11771 -0.35634 0.35634 0.29991
|
|
108 8D-1 0.00000 0.35634 0.35634 0.11771 -0.29991
|
|
109 8D+2 0.29970 -0.37382 0.00000 -0.37382 0.00000
|
|
110 8D-2 0.16743 -0.35634 0.11771 0.35634 0.29991
|
|
111 9D 0 0.36121 -0.08217 0.16434 0.08217 0.00000
|
|
112 9D+1 -0.12023 0.18050 -0.32975 0.32975 -0.30374
|
|
113 9D-1 0.00000 0.32975 0.32975 0.18050 0.30374
|
|
114 9D+2 0.20855 -0.14232 0.00000 -0.14232 0.00000
|
|
115 9D-2 0.12023 -0.32975 0.18050 0.32975 -0.30374
|
|
116 5 H 1S 0.00000 0.04053 -0.04053 -0.04053 -0.19484
|
|
117 2S 0.00000 -1.96397 1.96397 1.96397 -2.91759
|
|
118 3S 0.00000 0.10238 -0.10238 -0.10238 -1.30087
|
|
119 4S 0.00000 0.11108 -0.11108 -0.11108 -0.01438
|
|
120 5PX 0.00000 0.04528 -0.04528 -0.43746 -0.47265
|
|
121 5PY 0.33708 -0.43746 0.04528 0.04528 0.47265
|
|
122 5PZ 0.33708 0.04528 -0.43746 -0.04528 -0.47265
|
|
123 6PX 0.00000 -0.07716 0.07716 2.01967 -0.17262
|
|
124 6PY -1.29905 2.01967 -0.07716 -0.07716 0.17262
|
|
125 6PZ -1.29905 -0.07716 2.01967 0.07716 -0.17262
|
|
126 7PX 0.00000 -0.02145 0.02145 0.40014 -0.00806
|
|
127 7PY -0.22962 0.40014 -0.02145 -0.02145 0.00806
|
|
128 7PZ -0.22962 -0.02145 0.40014 0.02145 -0.00806
|
|
129 8D 0 -0.51910 0.21583 0.43165 -0.21583 0.00000
|
|
130 8D+1 -0.16743 0.11771 0.35634 0.35634 -0.29991
|
|
131 8D-1 0.00000 0.35634 -0.35634 0.11771 0.29991
|
|
132 8D+2 -0.29970 0.37382 0.00000 0.37382 0.00000
|
|
133 8D-2 -0.16743 0.35634 0.11771 -0.35634 0.29991
|
|
134 9D 0 -0.36121 0.08217 0.16434 -0.08217 0.00000
|
|
135 9D+1 -0.12023 0.18050 0.32975 0.32975 0.30374
|
|
136 9D-1 0.00000 0.32975 -0.32975 0.18050 -0.30374
|
|
137 9D+2 -0.20855 0.14232 0.00000 0.14232 0.00000
|
|
138 9D-2 -0.12023 0.32975 0.18050 -0.32975 -0.30374
|
|
126 127 128 129 130
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.62909 5.62909 5.62909 5.79966 5.79966
|
|
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 0.00000
|
|
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 -0.02235 0.60785
|
|
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 0.60785 0.02235
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.15620 4.24840
|
|
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 4.24840 0.15620
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.02572 0.69948
|
|
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 0.69948 0.02572
|
|
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 1.26011 0.00000 0.00000
|
|
35 13F-1 0.00000 1.26011 0.00000 0.00000 0.00000
|
|
36 13F+2 1.59393 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 0.97608 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.97608 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 -0.76609 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.76609 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.96904 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 -0.59341 0.00000 0.00000
|
|
46 14F-3 0.00000 0.59341 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.47282 0.47282 0.00000 0.01961 -0.01038
|
|
52 5PY 0.47282 0.00000 0.47282 -0.01879 -0.01179
|
|
53 5PZ 0.00000 -0.47282 -0.47282 -0.00082 0.02217
|
|
54 6PX 0.40649 -0.40649 0.00000 -1.35972 0.71976
|
|
55 6PY -0.40649 0.00000 -0.40649 1.30319 0.81767
|
|
56 6PZ 0.00000 0.40649 0.40649 0.05653 -1.53743
|
|
57 7PX 0.20527 -0.20527 0.00000 -0.32022 0.16951
|
|
58 7PY -0.20527 0.00000 -0.20527 0.30691 0.19257
|
|
59 7PZ 0.00000 0.20527 0.20527 0.01331 -0.36207
|
|
60 8D 0 0.00000 0.46381 0.46381 -0.01928 0.52441
|
|
61 8D+1 0.09533 0.00000 0.09533 0.48441 0.30394
|
|
62 8D-1 -0.09533 0.09533 0.00000 -0.50542 0.26754
|
|
63 8D+2 0.53556 -0.26778 0.26778 0.52441 0.01928
|
|
64 8D-2 0.00000 -0.09533 -0.09533 0.02101 -0.57148
|
|
65 9D 0 0.00000 -0.26362 -0.26362 -0.01152 0.31324
|
|
66 9D+1 0.00372 0.00000 0.00372 0.21233 0.13322
|
|
67 9D-1 -0.00372 0.00372 0.00000 -0.22154 0.11727
|
|
68 9D+2 -0.30441 0.15220 -0.15220 0.31324 0.01152
|
|
69 9D-2 0.00000 -0.00372 -0.00372 0.00921 -0.25049
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 5PX 0.47282 0.47282 0.00000 -0.01961 0.01038
|
|
75 5PY -0.47282 0.00000 0.47282 0.01879 0.01179
|
|
76 5PZ 0.00000 0.47282 0.47282 -0.00082 0.02217
|
|
77 6PX -0.40649 -0.40649 0.00000 1.35972 -0.71976
|
|
78 6PY 0.40649 0.00000 -0.40649 -1.30319 -0.81767
|
|
79 6PZ 0.00000 -0.40649 -0.40649 0.05653 -1.53743
|
|
80 7PX -0.20527 -0.20527 0.00000 0.32022 -0.16951
|
|
81 7PY 0.20527 0.00000 -0.20527 -0.30691 -0.19257
|
|
82 7PZ 0.00000 -0.20527 -0.20527 0.01331 -0.36207
|
|
83 8D 0 0.00000 -0.46381 -0.46381 -0.01928 0.52441
|
|
84 8D+1 -0.09533 0.00000 0.09533 -0.48441 -0.30394
|
|
85 8D-1 0.09533 0.09533 0.00000 0.50542 -0.26754
|
|
86 8D+2 0.53556 0.26778 -0.26778 0.52441 0.01928
|
|
87 8D-2 0.00000 0.09533 0.09533 0.02101 -0.57148
|
|
88 9D 0 0.00000 0.26362 0.26362 -0.01152 0.31324
|
|
89 9D+1 -0.00372 0.00000 0.00372 -0.21233 -0.13322
|
|
90 9D-1 0.00372 0.00372 0.00000 0.22154 -0.11727
|
|
91 9D+2 -0.30441 -0.15220 0.15220 0.31324 0.01152
|
|
92 9D-2 0.00000 0.00372 0.00372 0.00921 -0.25049
|
|
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 5PX 0.47282 -0.47282 0.00000 0.01961 -0.01038
|
|
98 5PY 0.47282 0.00000 -0.47282 0.01879 0.01179
|
|
99 5PZ 0.00000 -0.47282 0.47282 0.00082 -0.02217
|
|
100 6PX -0.40649 0.40649 0.00000 -1.35972 0.71976
|
|
101 6PY -0.40649 0.00000 0.40649 -1.30319 -0.81767
|
|
102 6PZ 0.00000 0.40649 -0.40649 -0.05653 1.53743
|
|
103 7PX -0.20527 0.20527 0.00000 -0.32022 0.16951
|
|
104 7PY -0.20527 0.00000 0.20527 -0.30691 -0.19257
|
|
105 7PZ 0.00000 0.20527 -0.20527 -0.01331 0.36207
|
|
106 8D 0 0.00000 -0.46381 0.46381 -0.01928 0.52441
|
|
107 8D+1 0.09533 0.00000 -0.09533 -0.48441 -0.30394
|
|
108 8D-1 0.09533 -0.09533 0.00000 -0.50542 0.26754
|
|
109 8D+2 -0.53556 0.26778 0.26778 0.52441 0.01928
|
|
110 8D-2 0.00000 -0.09533 0.09533 -0.02101 0.57148
|
|
111 9D 0 0.00000 0.26362 -0.26362 -0.01152 0.31324
|
|
112 9D+1 0.00372 0.00000 -0.00372 -0.21233 -0.13322
|
|
113 9D-1 0.00372 -0.00372 0.00000 -0.22154 0.11727
|
|
114 9D+2 0.30441 -0.15220 -0.15220 0.31324 0.01152
|
|
115 9D-2 0.00000 -0.00372 0.00372 -0.00921 0.25049
|
|
116 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX -0.47282 -0.47282 0.00000 -0.01961 0.01038
|
|
121 5PY -0.47282 0.00000 -0.47282 -0.01879 -0.01179
|
|
122 5PZ 0.00000 0.47282 -0.47282 0.00082 -0.02217
|
|
123 6PX 0.40649 0.40649 0.00000 1.35972 -0.71976
|
|
124 6PY 0.40649 0.00000 0.40649 1.30319 0.81767
|
|
125 6PZ 0.00000 -0.40649 0.40649 -0.05653 1.53743
|
|
126 7PX 0.20527 0.20527 0.00000 0.32022 -0.16951
|
|
127 7PY 0.20527 0.00000 0.20527 0.30691 0.19257
|
|
128 7PZ 0.00000 -0.20527 0.20527 -0.01331 0.36207
|
|
129 8D 0 0.00000 0.46381 -0.46381 -0.01928 0.52441
|
|
130 8D+1 -0.09533 0.00000 -0.09533 0.48441 0.30394
|
|
131 8D-1 -0.09533 -0.09533 0.00000 0.50542 -0.26754
|
|
132 8D+2 -0.53556 -0.26778 -0.26778 0.52441 0.01928
|
|
133 8D-2 0.00000 0.09533 -0.09533 -0.02101 0.57148
|
|
134 9D 0 0.00000 -0.26362 0.26362 -0.01152 0.31324
|
|
135 9D+1 -0.00372 0.00000 -0.00372 0.21233 0.13322
|
|
136 9D-1 -0.00372 -0.00372 0.00000 0.22154 -0.11727
|
|
137 9D+2 0.30441 0.15220 0.15220 0.31324 0.01152
|
|
138 9D-2 0.00000 0.00372 -0.00372 -0.00921 0.25049
|
|
131 132 133 134 135
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.81258 6.21072 6.21072 6.21072 6.60429
|
|
1 1 C 1S 0.00553 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 1.32819 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.09981 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 20.35188 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.99235 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.26440 0.00000 0.00000
|
|
7 6PY 0.00000 0.26440 0.00000 0.00000 -0.20497
|
|
8 6PZ 0.00000 0.00000 0.00000 0.26440 0.00000
|
|
9 7PX 0.00000 0.00000 4.17960 0.00000 0.00000
|
|
10 7PY 0.00000 4.17960 0.00000 0.00000 10.66412
|
|
11 7PZ 0.00000 0.00000 0.00000 4.17960 0.00000
|
|
12 8PX 0.00000 0.00000 0.82046 0.00000 0.00000
|
|
13 8PY 0.00000 0.82046 0.00000 0.00000 7.72310
|
|
14 8PZ 0.00000 0.00000 0.00000 0.82046 0.00000
|
|
15 9PX 0.00000 0.00000 0.05179 0.00000 0.00000
|
|
16 9PY 0.00000 0.05179 0.00000 0.00000 0.66403
|
|
17 9PZ 0.00000 0.00000 0.00000 0.05179 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.23384 0.00000 0.00000 1.81661
|
|
20 10D-1 0.00000 0.00000 0.23384 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 0.23384 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -2.28591 0.00000 0.00000 4.60654
|
|
25 11D-1 0.00000 0.00000 -2.28591 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 -2.28591 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.33086 0.00000 0.00000 1.45742
|
|
30 12D-1 0.00000 0.00000 -0.33086 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 -0.33086 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 1.09151 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.66841 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.66841 0.00000 0.00000 0.55922
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -1.23061 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.86291 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.86291 0.00000 0.00000 0.72195
|
|
40 14F 0 0.00000 0.00000 0.00000 1.12002 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.68587 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.68587 0.00000 0.00000 -0.09246
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 1.22071 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.88545 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.88545 0.00000 0.00000 -0.11937
|
|
47 2 H 1S 0.87892 0.82197 0.82197 0.82197 0.01368
|
|
48 2S -3.98335 -1.09852 -1.09852 -1.09852 -7.57938
|
|
49 3S -3.83110 -1.71280 -1.71280 -1.71280 -5.71936
|
|
50 4S -0.20153 -0.10205 -0.10205 -0.10205 -0.49606
|
|
51 5PX -0.26290 -0.15950 -0.37466 -0.15950 0.37812
|
|
52 5PY -0.26290 -0.37466 -0.15950 -0.15950 0.45322
|
|
53 5PZ -0.26290 -0.15950 -0.15950 -0.37466 0.37812
|
|
54 6PX 0.87356 1.53549 0.09581 1.53549 2.17545
|
|
55 6PY 0.87356 0.09581 1.53549 1.53549 2.01994
|
|
56 6PZ 0.87356 1.53549 1.53549 0.09581 2.17545
|
|
57 7PX 0.48309 0.48748 0.43615 0.48748 0.78474
|
|
58 7PY 0.48309 0.43615 0.48748 0.48748 0.73530
|
|
59 7PZ 0.48309 0.48748 0.48748 0.43615 0.78474
|
|
60 8D 0 0.00000 -0.18093 -0.18093 0.36186 0.01319
|
|
61 8D+1 -0.24636 -0.64530 -0.05731 -0.05731 -0.50407
|
|
62 8D-1 -0.24636 -0.05731 -0.64530 -0.05731 -0.51884
|
|
63 8D+2 0.00000 -0.31338 0.31338 0.00000 0.02284
|
|
64 8D-2 -0.24636 -0.05731 -0.05731 -0.64530 -0.51884
|
|
65 9D 0 0.00000 -0.06930 -0.06930 0.13860 0.07422
|
|
66 9D+1 0.00108 -0.40609 -0.20232 -0.20232 -0.38868
|
|
67 9D-1 0.00108 -0.20232 -0.40609 -0.20232 -0.14679
|
|
68 9D+2 0.00000 -0.12003 0.12003 0.00000 0.12856
|
|
69 9D-2 0.00108 -0.20232 -0.20232 -0.40609 -0.14679
|
|
70 3 H 1S 0.87892 -0.82197 -0.82197 0.82197 -0.01368
|
|
71 2S -3.98335 1.09852 1.09852 -1.09852 7.57938
|
|
72 3S -3.83110 1.71280 1.71280 -1.71280 5.71936
|
|
73 4S -0.20153 0.10205 0.10205 -0.10205 0.49606
|
|
74 5PX 0.26290 -0.15950 -0.37466 0.15950 0.37812
|
|
75 5PY 0.26290 -0.37466 -0.15950 0.15950 0.45322
|
|
76 5PZ -0.26290 0.15950 0.15950 -0.37466 -0.37812
|
|
77 6PX -0.87356 1.53549 0.09581 -1.53549 2.17545
|
|
78 6PY -0.87356 0.09581 1.53549 -1.53549 2.01994
|
|
79 6PZ 0.87356 -1.53549 -1.53549 0.09581 -2.17545
|
|
80 7PX -0.48309 0.48748 0.43615 -0.48748 0.78474
|
|
81 7PY -0.48309 0.43615 0.48748 -0.48748 0.73530
|
|
82 7PZ 0.48309 -0.48748 -0.48748 0.43615 -0.78474
|
|
83 8D 0 0.00000 0.18093 0.18093 0.36186 -0.01319
|
|
84 8D+1 0.24636 -0.64530 -0.05731 0.05731 -0.50407
|
|
85 8D-1 0.24636 -0.05731 -0.64530 0.05731 -0.51884
|
|
86 8D+2 0.00000 0.31338 -0.31338 0.00000 -0.02284
|
|
87 8D-2 -0.24636 0.05731 0.05731 -0.64530 0.51884
|
|
88 9D 0 0.00000 0.06930 0.06930 0.13860 -0.07422
|
|
89 9D+1 -0.00108 -0.40609 -0.20232 0.20232 -0.38868
|
|
90 9D-1 -0.00108 -0.20232 -0.40609 0.20232 -0.14679
|
|
91 9D+2 0.00000 0.12003 -0.12003 0.00000 -0.12856
|
|
92 9D-2 0.00108 0.20232 0.20232 -0.40609 0.14679
|
|
93 4 H 1S 0.87892 -0.82197 0.82197 -0.82197 -0.01368
|
|
94 2S -3.98335 1.09852 -1.09852 1.09852 7.57938
|
|
95 3S -3.83110 1.71280 -1.71280 1.71280 5.71936
|
|
96 4S -0.20153 0.10205 -0.10205 0.10205 0.49606
|
|
97 5PX -0.26290 0.15950 -0.37466 0.15950 -0.37812
|
|
98 5PY 0.26290 -0.37466 0.15950 -0.15950 0.45322
|
|
99 5PZ 0.26290 -0.15950 0.15950 -0.37466 0.37812
|
|
100 6PX 0.87356 -1.53549 0.09581 -1.53549 -2.17545
|
|
101 6PY -0.87356 0.09581 -1.53549 1.53549 2.01994
|
|
102 6PZ -0.87356 1.53549 -1.53549 0.09581 2.17545
|
|
103 7PX 0.48309 -0.48748 0.43615 -0.48748 -0.78474
|
|
104 7PY -0.48309 0.43615 -0.48748 0.48748 0.73530
|
|
105 7PZ -0.48309 0.48748 -0.48748 0.43615 0.78474
|
|
106 8D 0 0.00000 0.18093 -0.18093 -0.36186 -0.01319
|
|
107 8D+1 0.24636 -0.64530 0.05731 -0.05731 -0.50407
|
|
108 8D-1 -0.24636 0.05731 -0.64530 0.05731 0.51884
|
|
109 8D+2 0.00000 0.31338 0.31338 0.00000 -0.02284
|
|
110 8D-2 0.24636 -0.05731 0.05731 -0.64530 -0.51884
|
|
111 9D 0 0.00000 0.06930 -0.06930 -0.13860 -0.07422
|
|
112 9D+1 -0.00108 -0.40609 0.20232 -0.20232 -0.38868
|
|
113 9D-1 0.00108 0.20232 -0.40609 0.20232 0.14679
|
|
114 9D+2 0.00000 0.12003 0.12003 0.00000 -0.12856
|
|
115 9D-2 -0.00108 -0.20232 0.20232 -0.40609 -0.14679
|
|
116 5 H 1S 0.87892 0.82197 -0.82197 -0.82197 0.01368
|
|
117 2S -3.98335 -1.09852 1.09852 1.09852 -7.57938
|
|
118 3S -3.83110 -1.71280 1.71280 1.71280 -5.71936
|
|
119 4S -0.20153 -0.10205 0.10205 0.10205 -0.49606
|
|
120 5PX 0.26290 0.15950 -0.37466 -0.15950 -0.37812
|
|
121 5PY -0.26290 -0.37466 0.15950 0.15950 0.45322
|
|
122 5PZ 0.26290 0.15950 -0.15950 -0.37466 -0.37812
|
|
123 6PX -0.87356 -1.53549 0.09581 1.53549 -2.17545
|
|
124 6PY 0.87356 0.09581 -1.53549 -1.53549 2.01994
|
|
125 6PZ -0.87356 -1.53549 1.53549 0.09581 -2.17545
|
|
126 7PX -0.48309 -0.48748 0.43615 0.48748 -0.78474
|
|
127 7PY 0.48309 0.43615 -0.48748 -0.48748 0.73530
|
|
128 7PZ -0.48309 -0.48748 0.48748 0.43615 -0.78474
|
|
129 8D 0 0.00000 -0.18093 0.18093 -0.36186 0.01319
|
|
130 8D+1 -0.24636 -0.64530 0.05731 0.05731 -0.50407
|
|
131 8D-1 0.24636 0.05731 -0.64530 -0.05731 0.51884
|
|
132 8D+2 0.00000 -0.31338 -0.31338 0.00000 0.02284
|
|
133 8D-2 0.24636 0.05731 -0.05731 -0.64530 0.51884
|
|
134 9D 0 0.00000 -0.06930 0.06930 -0.13860 0.07422
|
|
135 9D+1 0.00108 -0.40609 0.20232 0.20232 -0.38868
|
|
136 9D-1 -0.00108 0.20232 -0.40609 -0.20232 0.14679
|
|
137 9D+2 0.00000 -0.12003 -0.12003 0.00000 0.12856
|
|
138 9D-2 -0.00108 0.20232 -0.20232 -0.40609 0.14679
|
|
136 137 138
|
|
(T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 6.60429 6.60429 17.61719
|
|
1 1 C 1S 0.00000 0.00000 2.84050
|
|
2 2S 0.00000 0.00000 15.05967
|
|
3 3S 0.00000 0.00000 -2.07932
|
|
4 4S 0.00000 0.00000 9.97985
|
|
5 5S 0.00000 0.00000 0.84872
|
|
6 6PX 0.00000 -0.20497 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000
|
|
8 6PZ -0.20497 0.00000 0.00000
|
|
9 7PX 0.00000 10.66412 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000
|
|
11 7PZ 10.66412 0.00000 0.00000
|
|
12 8PX 0.00000 7.72310 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 7.72310 0.00000 0.00000
|
|
15 9PX 0.00000 0.66403 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000
|
|
17 9PZ 0.66403 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 1.81661 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000
|
|
22 10D-2 1.81661 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 4.60654 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000
|
|
27 11D-2 4.60654 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 1.45742 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000
|
|
32 12D-2 1.45742 0.00000 0.00000
|
|
33 13F 0 -0.91321 0.00000 0.00000
|
|
34 13F+1 0.00000 0.55922 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 1.02331
|
|
38 13F+3 0.00000 -0.72195 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000
|
|
40 14F 0 0.15099 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.09246 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.28048
|
|
45 14F+3 0.00000 0.11937 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01368 0.01368 -0.00101
|
|
48 2S -7.57938 -7.57938 -3.91267
|
|
49 3S -5.71936 -5.71936 -2.05541
|
|
50 4S -0.49606 -0.49606 -0.09662
|
|
51 5PX 0.37812 0.45322 0.20892
|
|
52 5PY 0.37812 0.37812 0.20892
|
|
53 5PZ 0.45322 0.37812 0.20892
|
|
54 6PX 2.17545 2.01994 1.57663
|
|
55 6PY 2.17545 2.17545 1.57663
|
|
56 6PZ 2.01994 2.17545 1.57663
|
|
57 7PX 0.78474 0.73530 0.62162
|
|
58 7PY 0.78474 0.78474 0.62162
|
|
59 7PZ 0.73530 0.78474 0.62162
|
|
60 8D 0 -0.02637 0.01319 0.00000
|
|
61 8D+1 -0.51884 -0.51884 -0.31122
|
|
62 8D-1 -0.51884 -0.50407 -0.31122
|
|
63 8D+2 0.00000 -0.02284 0.00000
|
|
64 8D-2 -0.50407 -0.51884 -0.31122
|
|
65 9D 0 -0.14845 0.07422 0.00000
|
|
66 9D+1 -0.14679 -0.14679 -0.39303
|
|
67 9D-1 -0.14679 -0.38868 -0.39303
|
|
68 9D+2 0.00000 -0.12856 0.00000
|
|
69 9D-2 -0.38868 -0.14679 -0.39303
|
|
70 3 H 1S 0.01368 -0.01368 -0.00101
|
|
71 2S -7.57938 7.57938 -3.91267
|
|
72 3S -5.71936 5.71936 -2.05541
|
|
73 4S -0.49606 0.49606 -0.09662
|
|
74 5PX -0.37812 0.45322 -0.20892
|
|
75 5PY -0.37812 0.37812 -0.20892
|
|
76 5PZ 0.45322 -0.37812 0.20892
|
|
77 6PX -2.17545 2.01994 -1.57663
|
|
78 6PY -2.17545 2.17545 -1.57663
|
|
79 6PZ 2.01994 -2.17545 1.57663
|
|
80 7PX -0.78474 0.73530 -0.62162
|
|
81 7PY -0.78474 0.78474 -0.62162
|
|
82 7PZ 0.73530 -0.78474 0.62162
|
|
83 8D 0 -0.02637 -0.01319 0.00000
|
|
84 8D+1 0.51884 -0.51884 0.31122
|
|
85 8D-1 0.51884 -0.50407 0.31122
|
|
86 8D+2 0.00000 0.02284 0.00000
|
|
87 8D-2 -0.50407 0.51884 -0.31122
|
|
88 9D 0 -0.14845 -0.07422 0.00000
|
|
89 9D+1 0.14679 -0.14679 0.39303
|
|
90 9D-1 0.14679 -0.38868 0.39303
|
|
91 9D+2 0.00000 0.12856 0.00000
|
|
92 9D-2 -0.38868 0.14679 -0.39303
|
|
93 4 H 1S -0.01368 0.01368 -0.00101
|
|
94 2S 7.57938 -7.57938 -3.91267
|
|
95 3S 5.71936 -5.71936 -2.05541
|
|
96 4S 0.49606 -0.49606 -0.09662
|
|
97 5PX -0.37812 0.45322 0.20892
|
|
98 5PY 0.37812 -0.37812 -0.20892
|
|
99 5PZ 0.45322 -0.37812 -0.20892
|
|
100 6PX -2.17545 2.01994 1.57663
|
|
101 6PY 2.17545 -2.17545 -1.57663
|
|
102 6PZ 2.01994 -2.17545 -1.57663
|
|
103 7PX -0.78474 0.73530 0.62162
|
|
104 7PY 0.78474 -0.78474 -0.62162
|
|
105 7PZ 0.73530 -0.78474 -0.62162
|
|
106 8D 0 0.02637 0.01319 0.00000
|
|
107 8D+1 -0.51884 0.51884 0.31122
|
|
108 8D-1 0.51884 -0.50407 -0.31122
|
|
109 8D+2 0.00000 -0.02284 0.00000
|
|
110 8D-2 -0.50407 0.51884 0.31122
|
|
111 9D 0 0.14845 0.07422 0.00000
|
|
112 9D+1 -0.14679 0.14679 0.39303
|
|
113 9D-1 0.14679 -0.38868 -0.39303
|
|
114 9D+2 0.00000 -0.12856 0.00000
|
|
115 9D-2 -0.38868 0.14679 0.39303
|
|
116 5 H 1S -0.01368 -0.01368 -0.00101
|
|
117 2S 7.57938 7.57938 -3.91267
|
|
118 3S 5.71936 5.71936 -2.05541
|
|
119 4S 0.49606 0.49606 -0.09662
|
|
120 5PX 0.37812 0.45322 -0.20892
|
|
121 5PY -0.37812 -0.37812 0.20892
|
|
122 5PZ 0.45322 0.37812 -0.20892
|
|
123 6PX 2.17545 2.01994 -1.57663
|
|
124 6PY -2.17545 -2.17545 1.57663
|
|
125 6PZ 2.01994 2.17545 -1.57663
|
|
126 7PX 0.78474 0.73530 -0.62162
|
|
127 7PY -0.78474 -0.78474 0.62162
|
|
128 7PZ 0.73530 0.78474 -0.62162
|
|
129 8D 0 0.02637 -0.01319 0.00000
|
|
130 8D+1 0.51884 0.51884 -0.31122
|
|
131 8D-1 -0.51884 -0.50407 0.31122
|
|
132 8D+2 0.00000 0.02284 0.00000
|
|
133 8D-2 -0.50407 -0.51884 0.31122
|
|
134 9D 0 0.14845 -0.07422 0.00000
|
|
135 9D+1 0.14679 0.14679 -0.39303
|
|
136 9D-1 -0.14679 -0.38868 0.39303
|
|
137 9D+2 0.00000 0.12856 0.00000
|
|
138 9D-2 -0.38868 -0.14679 0.39303
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98953
|
|
2 2S -0.08307 0.19430
|
|
3 3S 0.02450 0.04092 0.01047
|
|
4 4S -0.03360 0.09443 0.02018 0.04594
|
|
5 5S 0.00097 -0.00019 0.00000 -0.00009 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 0.00000 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 -0.00027 0.00327 0.00074 0.00160 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 -0.00157 0.00057 0.00006 0.00027 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 -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
48 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
49 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
50 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
51 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
52 5PY 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
53 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
54 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
55 6PY 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
56 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
57 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
58 7PY -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
59 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
62 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
67 9D-1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
70 3 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
71 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
72 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
73 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
74 5PX -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
75 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
76 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
77 6PX -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
78 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
79 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
80 7PX 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
81 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
82 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
85 8D-1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
90 9D-1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
93 4 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
94 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
95 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
96 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
97 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
98 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
99 5PZ -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
100 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
101 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
102 6PZ -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
103 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
104 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
105 7PZ 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
108 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00033 -0.00042 -0.00008 -0.00020 0.00000
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137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
136 137 138
|
|
136 9D-1 0.00001
|
|
137 9D+2 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98953
|
|
2 2S -0.08307 0.19430
|
|
3 3S 0.02450 0.04092 0.01047
|
|
4 4S -0.03360 0.09443 0.02018 0.04594
|
|
5 5S 0.00097 -0.00019 0.00000 -0.00009 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 0.00000 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 -0.00027 0.00327 0.00074 0.00160 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 -0.00157 0.00057 0.00006 0.00027 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 -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
48 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
49 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
50 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
51 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
52 5PY 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
53 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
54 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
55 6PY 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
56 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
57 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
58 7PY -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
59 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
62 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
67 9D-1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
70 3 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
71 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
72 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
73 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
74 5PX -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
75 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
76 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
77 6PX -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
78 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
79 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
80 7PX 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
81 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
82 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
85 8D-1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
90 9D-1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
93 4 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
94 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
95 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
96 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
97 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
98 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
99 5PZ -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
100 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
101 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
102 6PZ -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
103 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
104 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
105 7PZ 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
108 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
113 9D-1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
116 5 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
|
|
117 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
|
|
118 3S -0.00256 0.00285 0.00054 0.00138 0.00000
|
|
119 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
|
|
120 5PX -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
121 5PY 0.00105 -0.00219 -0.00046 -0.00106 0.00000
|
|
122 5PZ -0.00105 0.00219 0.00046 0.00106 0.00000
|
|
123 6PX -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
124 6PY 0.00053 -0.00068 -0.00013 -0.00033 0.00000
|
|
125 6PZ -0.00053 0.00068 0.00013 0.00033 0.00000
|
|
126 7PX 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
127 7PY -0.00026 0.00182 0.00041 0.00089 0.00000
|
|
128 7PZ 0.00026 -0.00182 -0.00041 -0.00089 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 -0.00033 0.00042 0.00008 0.00020 0.00000
|
|
131 8D-1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00033 -0.00042 -0.00008 -0.00020 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
|
|
136 9D-1 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00027 0.00121 0.00027 0.00059 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.05474
|
|
7 6PY 0.00000 0.05474
|
|
8 6PZ 0.00000 0.00000 0.05474
|
|
9 7PX 0.07226 0.00000 0.00000 0.09540
|
|
10 7PY 0.00000 0.07226 0.00000 0.00000 0.09540
|
|
11 7PZ 0.00000 0.00000 0.07226 0.00000 0.00000
|
|
12 8PX 0.05803 0.00000 0.00000 0.07661 0.00000
|
|
13 8PY 0.00000 0.05803 0.00000 0.00000 0.07661
|
|
14 8PZ 0.00000 0.00000 0.05803 0.00000 0.00000
|
|
15 9PX 0.00423 0.00000 0.00000 0.00559 0.00000
|
|
16 9PY 0.00000 0.00423 0.00000 0.00000 0.00559
|
|
17 9PZ 0.00000 0.00000 0.00423 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00431 0.00000 0.00000 0.00569
|
|
20 10D-1 0.00431 0.00000 0.00000 0.00569 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00431 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.01049 0.00000 0.00000 0.01385
|
|
25 11D-1 0.01049 0.00000 0.00000 0.01385 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.01049 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00679 0.00000 0.00000 0.00896
|
|
30 12D-1 0.00679 0.00000 0.00000 0.00896 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00679 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
34 13F+1 0.00024 0.00000 0.00000 0.00032 0.00000
|
|
35 13F-1 0.00000 0.00024 0.00000 0.00000 0.00032
|
|
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 -0.00031 0.00000 0.00000 -0.00041 0.00000
|
|
39 13F-3 0.00000 0.00031 0.00000 0.00000 0.00041
|
|
40 14F 0 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
41 14F+1 0.00095 0.00000 0.00000 0.00125 0.00000
|
|
42 14F-1 0.00000 0.00095 0.00000 0.00000 0.00125
|
|
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 -0.00123 0.00000 0.00000 -0.00162 0.00000
|
|
46 14F-3 0.00000 0.00123 0.00000 0.00000 0.00162
|
|
47 2 H 1S 0.02364 0.02364 0.02364 0.03121 0.03121
|
|
48 2S 0.03005 0.03005 0.03005 0.03967 0.03967
|
|
49 3S -0.00572 -0.00572 -0.00572 -0.00755 -0.00755
|
|
50 4S -0.00215 -0.00215 -0.00215 -0.00284 -0.00284
|
|
51 5PX -0.00035 -0.00148 -0.00148 -0.00046 -0.00195
|
|
52 5PY -0.00148 -0.00035 -0.00148 -0.00195 -0.00046
|
|
53 5PZ -0.00148 -0.00148 -0.00035 -0.00195 -0.00195
|
|
54 6PX 0.00219 -0.00087 -0.00087 0.00288 -0.00115
|
|
55 6PY -0.00087 0.00219 -0.00087 -0.00115 0.00288
|
|
56 6PZ -0.00087 -0.00087 0.00219 -0.00115 -0.00115
|
|
57 7PX 0.00252 0.00254 0.00254 0.00333 0.00336
|
|
58 7PY 0.00254 0.00252 0.00254 0.00336 0.00333
|
|
59 7PZ 0.00254 0.00254 0.00252 0.00336 0.00336
|
|
60 8D 0 0.00017 0.00017 -0.00033 0.00022 0.00022
|
|
61 8D+1 0.00015 0.00043 0.00015 0.00019 0.00057
|
|
62 8D-1 0.00043 0.00015 0.00015 0.00057 0.00019
|
|
63 8D+2 -0.00029 0.00029 0.00000 -0.00038 0.00038
|
|
64 8D-2 0.00015 0.00015 0.00043 0.00019 0.00019
|
|
65 9D 0 0.00008 0.00008 -0.00016 0.00011 0.00011
|
|
66 9D+1 -0.00031 -0.00001 -0.00031 -0.00040 -0.00001
|
|
67 9D-1 -0.00001 -0.00031 -0.00031 -0.00001 -0.00040
|
|
68 9D+2 -0.00014 0.00014 0.00000 -0.00019 0.00019
|
|
69 9D-2 -0.00031 -0.00031 -0.00001 -0.00040 -0.00040
|
|
70 3 H 1S -0.02364 -0.02364 0.02364 -0.03121 -0.03121
|
|
71 2S -0.03005 -0.03005 0.03005 -0.03967 -0.03967
|
|
72 3S 0.00572 0.00572 -0.00572 0.00755 0.00755
|
|
73 4S 0.00215 0.00215 -0.00215 0.00284 0.00284
|
|
74 5PX -0.00035 -0.00148 0.00148 -0.00046 -0.00195
|
|
75 5PY -0.00148 -0.00035 0.00148 -0.00195 -0.00046
|
|
76 5PZ 0.00148 0.00148 -0.00035 0.00195 0.00195
|
|
77 6PX 0.00219 -0.00087 0.00087 0.00288 -0.00115
|
|
78 6PY -0.00087 0.00219 0.00087 -0.00115 0.00288
|
|
79 6PZ 0.00087 0.00087 0.00219 0.00115 0.00115
|
|
80 7PX 0.00252 0.00254 -0.00254 0.00333 0.00336
|
|
81 7PY 0.00254 0.00252 -0.00254 0.00336 0.00333
|
|
82 7PZ -0.00254 -0.00254 0.00252 -0.00336 -0.00336
|
|
83 8D 0 -0.00017 -0.00017 -0.00033 -0.00022 -0.00022
|
|
84 8D+1 0.00015 0.00043 -0.00015 0.00019 0.00057
|
|
85 8D-1 0.00043 0.00015 -0.00015 0.00057 0.00019
|
|
86 8D+2 0.00029 -0.00029 0.00000 0.00038 -0.00038
|
|
87 8D-2 -0.00015 -0.00015 0.00043 -0.00019 -0.00019
|
|
88 9D 0 -0.00008 -0.00008 -0.00016 -0.00011 -0.00011
|
|
89 9D+1 -0.00031 -0.00001 0.00031 -0.00040 -0.00001
|
|
90 9D-1 -0.00001 -0.00031 0.00031 -0.00001 -0.00040
|
|
91 9D+2 0.00014 -0.00014 0.00000 0.00019 -0.00019
|
|
92 9D-2 0.00031 0.00031 -0.00001 0.00040 0.00040
|
|
93 4 H 1S 0.02364 -0.02364 -0.02364 0.03121 -0.03121
|
|
94 2S 0.03005 -0.03005 -0.03005 0.03967 -0.03967
|
|
95 3S -0.00572 0.00572 0.00572 -0.00755 0.00755
|
|
96 4S -0.00215 0.00215 0.00215 -0.00284 0.00284
|
|
97 5PX -0.00035 0.00148 0.00148 -0.00046 0.00195
|
|
98 5PY 0.00148 -0.00035 -0.00148 0.00195 -0.00046
|
|
99 5PZ 0.00148 -0.00148 -0.00035 0.00195 -0.00195
|
|
100 6PX 0.00219 0.00087 0.00087 0.00288 0.00115
|
|
101 6PY 0.00087 0.00219 -0.00087 0.00115 0.00288
|
|
102 6PZ 0.00087 -0.00087 0.00219 0.00115 -0.00115
|
|
103 7PX 0.00252 -0.00254 -0.00254 0.00333 -0.00336
|
|
104 7PY -0.00254 0.00252 0.00254 -0.00336 0.00333
|
|
105 7PZ -0.00254 0.00254 0.00252 -0.00336 0.00336
|
|
106 8D 0 0.00017 -0.00017 0.00033 0.00022 -0.00022
|
|
107 8D+1 -0.00015 0.00043 0.00015 -0.00019 0.00057
|
|
108 8D-1 0.00043 -0.00015 -0.00015 0.00057 -0.00019
|
|
109 8D+2 -0.00029 -0.00029 0.00000 -0.00038 -0.00038
|
|
110 8D-2 -0.00015 0.00015 0.00043 -0.00019 0.00019
|
|
111 9D 0 0.00008 -0.00008 0.00016 0.00011 -0.00011
|
|
112 9D+1 0.00031 -0.00001 -0.00031 0.00040 -0.00001
|
|
113 9D-1 -0.00001 0.00031 0.00031 -0.00001 0.00040
|
|
114 9D+2 -0.00014 -0.00014 0.00000 -0.00019 -0.00019
|
|
115 9D-2 0.00031 -0.00031 -0.00001 0.00040 -0.00040
|
|
116 5 H 1S -0.02364 0.02364 -0.02364 -0.03121 0.03121
|
|
117 2S -0.03005 0.03005 -0.03005 -0.03967 0.03967
|
|
118 3S 0.00572 -0.00572 0.00572 0.00755 -0.00755
|
|
119 4S 0.00215 -0.00215 0.00215 0.00284 -0.00284
|
|
120 5PX -0.00035 0.00148 -0.00148 -0.00046 0.00195
|
|
121 5PY 0.00148 -0.00035 0.00148 0.00195 -0.00046
|
|
122 5PZ -0.00148 0.00148 -0.00035 -0.00195 0.00195
|
|
123 6PX 0.00219 0.00087 -0.00087 0.00288 0.00115
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107 8D+1 0.00000 0.00001
|
|
108 8D-1 0.00000 0.00000 0.00001
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00001 0.00000 -0.00001
|
|
113 9D-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
116 5 H 1S -0.00029 0.00011 -0.00011 0.00000 -0.00014
|
|
117 2S -0.00036 0.00015 -0.00015 0.00000 -0.00017
|
|
118 3S 0.00007 -0.00005 0.00005 0.00000 0.00001
|
|
119 4S 0.00003 -0.00002 0.00002 0.00000 0.00001
|
|
120 5PX -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
121 5PY 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
122 5PZ -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00002 -0.00002 -0.00001
|
|
124 6PY 0.00000 0.00002 0.00000 -0.00002 0.00001
|
|
125 6PZ 0.00001 0.00001 -0.00001 0.00000 0.00002
|
|
126 7PX 0.00003 -0.00002 0.00002 0.00000 0.00001
|
|
127 7PY -0.00003 0.00002 -0.00002 0.00000 -0.00001
|
|
128 7PZ 0.00003 -0.00002 0.00002 0.00000 0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00000
|
|
112 9D+1 0.00000 0.00001
|
|
113 9D-1 0.00000 -0.00001 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00001
|
|
116 5 H 1S -0.00014 0.00022 -0.00022 0.00000 -0.00004
|
|
117 2S -0.00018 0.00026 -0.00026 0.00000 -0.00007
|
|
118 3S 0.00003 0.00002 -0.00002 0.00000 0.00008
|
|
119 4S 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
120 5PX -0.00001 0.00002 -0.00001 0.00000 0.00000
|
|
121 5PY 0.00001 -0.00001 0.00002 0.00000 0.00000
|
|
122 5PZ -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
123 6PX 0.00000 0.00002 0.00000 -0.00001 0.00001
|
|
124 6PY 0.00000 0.00000 0.00002 -0.00001 -0.00001
|
|
125 6PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001
|
|
126 7PX 0.00002 -0.00001 0.00001 0.00000 0.00002
|
|
127 7PY -0.00002 0.00001 -0.00001 0.00000 -0.00002
|
|
128 7PZ 0.00002 -0.00001 0.00001 0.00000 0.00002
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 -0.00001 0.00001 0.00000 -0.00001
|
|
136 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 5 H 1S 0.03734
|
|
117 2S 0.04674 0.05858
|
|
118 3S -0.00689 -0.00881 0.00184
|
|
119 4S -0.00280 -0.00356 0.00067 0.00025
|
|
120 5PX 0.00184 0.00229 -0.00031 -0.00013 0.00011
|
|
121 5PY -0.00184 -0.00229 0.00031 0.00013 -0.00008
|
|
122 5PZ 0.00184 0.00229 -0.00031 -0.00013 0.00008
|
|
123 6PX -0.00007 -0.00010 0.00006 0.00002 0.00004
|
|
124 6PY 0.00007 0.00010 -0.00006 -0.00002 0.00002
|
|
125 6PZ -0.00007 -0.00010 0.00006 0.00002 -0.00002
|
|
126 7PX -0.00362 -0.00457 0.00077 0.00030 -0.00017
|
|
127 7PY 0.00362 0.00457 -0.00077 -0.00030 0.00017
|
|
128 7PZ -0.00362 -0.00457 0.00077 0.00030 -0.00017
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00039 0.00049 -0.00007 -0.00003 0.00002
|
|
131 8D-1 -0.00039 -0.00049 0.00007 0.00003 -0.00002
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
133 8D-2 -0.00039 -0.00049 0.00007 0.00003 -0.00002
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 -0.00049 -0.00060 0.00005 0.00002 -0.00002
|
|
136 9D-1 0.00049 0.00060 -0.00005 -0.00002 0.00003
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00049 0.00060 -0.00005 -0.00002 0.00002
|
|
121 122 123 124 125
|
|
121 5PY 0.00011
|
|
122 5PZ -0.00008 0.00011
|
|
123 6PX 0.00002 -0.00002 0.00012
|
|
124 6PY 0.00004 0.00002 0.00005 0.00012
|
|
125 6PZ 0.00002 0.00004 -0.00005 0.00005 0.00012
|
|
126 7PX 0.00017 -0.00017 0.00001 -0.00001 0.00001
|
|
127 7PY -0.00017 0.00017 -0.00001 0.00001 -0.00001
|
|
128 7PZ 0.00017 -0.00017 0.00001 -0.00001 0.00001
|
|
129 8D 0 0.00000 0.00001 -0.00001 0.00001 0.00002
|
|
130 8D+1 -0.00002 0.00002 0.00000 0.00001 0.00000
|
|
131 8D-1 0.00002 -0.00002 0.00001 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00002 0.00002 0.00000
|
|
133 8D-2 0.00002 -0.00002 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
135 9D+1 0.00003 -0.00002 0.00000 0.00001 0.00000
|
|
136 9D-1 -0.00002 0.00002 0.00001 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
138 9D-2 -0.00002 0.00003 0.00000 0.00000 0.00001
|
|
126 127 128 129 130
|
|
126 7PX 0.00037
|
|
127 7PY -0.00037 0.00037
|
|
128 7PZ 0.00037 -0.00037 0.00037
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 -0.00004 0.00004 -0.00004 0.00000 0.00001
|
|
131 8D-1 0.00004 -0.00004 0.00004 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00004 -0.00004 0.00004 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00004 -0.00004 0.00004 0.00000 0.00000
|
|
136 9D-1 -0.00004 0.00004 -0.00004 0.00000 0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00004 0.00004 -0.00004 0.00000 0.00001
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00001 0.00000 0.00001 0.00000 0.00001
|
|
136 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
136 137 138
|
|
136 9D-1 0.00001
|
|
137 9D+2 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.97905
|
|
2 2S -0.01717 0.38861
|
|
3 3S 0.02533 0.06261 0.02093
|
|
4 4S -0.00991 0.15766 0.02163 0.09187
|
|
5 5S 0.00013 -0.00019 0.00000 -0.00014 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 0.00000 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 -0.00027 0.01700 0.00155 0.00919 -0.00001
|
|
48 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
|
|
49 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
|
|
50 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
|
|
51 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
52 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
53 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
54 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
55 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
56 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
57 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
58 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
59 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
62 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
67 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
70 3 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
|
|
71 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
|
|
72 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
|
|
73 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
|
|
74 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
75 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
76 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
77 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
78 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
79 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
80 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
81 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
82 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
85 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
90 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
93 4 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
|
|
94 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
|
|
95 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
|
|
96 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
|
|
97 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
98 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
99 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
100 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
101 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
102 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
103 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
104 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
105 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
108 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
113 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
116 5 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
|
|
117 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
|
|
118 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
|
|
119 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
|
|
120 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
121 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
122 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
|
|
123 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
124 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
125 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
|
|
126 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
127 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
128 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
131 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
136 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.10947
|
|
7 6PY 0.00000 0.10947
|
|
8 6PZ 0.00000 0.00000 0.10947
|
|
9 7PX 0.08839 0.00000 0.00000 0.19080
|
|
10 7PY 0.00000 0.08839 0.00000 0.00000 0.19080
|
|
11 7PZ 0.00000 0.00000 0.08839 0.00000 0.00000
|
|
12 8PX 0.02576 0.00000 0.00000 0.10335 0.00000
|
|
13 8PY 0.00000 0.02576 0.00000 0.00000 0.10335
|
|
14 8PZ 0.00000 0.00000 0.02576 0.00000 0.00000
|
|
15 9PX 0.00048 0.00000 0.00000 0.00261 0.00000
|
|
16 9PY 0.00000 0.00048 0.00000 0.00000 0.00261
|
|
17 9PZ 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00000
|
|
112 9D+1 0.00000 0.00002
|
|
113 9D-1 0.00000 0.00000 0.00002
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
116 5 H 1S 0.00004 0.00000 0.00000 0.00000 0.00002
|
|
117 2S 0.00008 0.00000 0.00000 0.00000 0.00005
|
|
118 3S -0.00001 0.00000 0.00000 0.00000 -0.00003
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 5 H 1S 0.07468
|
|
117 2S 0.06603 0.11715
|
|
118 3S -0.00514 -0.01390 0.00368
|
|
119 4S -0.00080 -0.00264 0.00096 0.00051
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00021
|
|
122 5PZ 0.00000 0.00021
|
|
123 6PX 0.00000 0.00000 0.00023
|
|
124 6PY 0.00005 0.00000 0.00000 0.00023
|
|
125 6PZ 0.00000 0.00005 0.00000 0.00000 0.00023
|
|
126 7PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
127 7PY -0.00006 0.00000 0.00000 0.00002 0.00000
|
|
128 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00002
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00074
|
|
127 7PY 0.00000 0.00074
|
|
128 7PZ 0.00000 0.00000 0.00074
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 0.00000 0.00001
|
|
133 8D-2 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00002
|
|
137 9D+2 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96423 0.98212 0.98212 0.00000
|
|
2 2S 0.82809 0.41404 0.41404 0.00000
|
|
3 3S 0.15786 0.07893 0.07893 0.00000
|
|
4 4S 0.39527 0.19764 0.19764 0.00000
|
|
5 5S -0.00040 -0.00020 -0.00020 0.00000
|
|
6 6PX 0.27353 0.13677 0.13677 0.00000
|
|
7 6PY 0.27353 0.13677 0.13677 0.00000
|
|
8 6PZ 0.27353 0.13677 0.13677 0.00000
|
|
9 7PX 0.55690 0.27845 0.27845 0.00000
|
|
10 7PY 0.55690 0.27845 0.27845 0.00000
|
|
11 7PZ 0.55690 0.27845 0.27845 0.00000
|
|
12 8PX 0.38863 0.19432 0.19432 0.00000
|
|
13 8PY 0.38863 0.19432 0.19432 0.00000
|
|
14 8PZ 0.38863 0.19432 0.19432 0.00000
|
|
15 9PX 0.01354 0.00677 0.00677 0.00000
|
|
16 9PY 0.01354 0.00677 0.00677 0.00000
|
|
17 9PZ 0.01354 0.00677 0.00677 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00540 0.00270 0.00270 0.00000
|
|
20 10D-1 0.00540 0.00270 0.00270 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00540 0.00270 0.00270 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.02606 0.01303 0.01303 0.00000
|
|
25 11D-1 0.02606 0.01303 0.01303 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.02606 0.01303 0.01303 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.01164 0.00582 0.00582 0.00000
|
|
30 12D-1 0.01164 0.00582 0.00582 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.01164 0.00582 0.00582 0.00000
|
|
33 13F 0 0.00026 0.00013 0.00013 0.00000
|
|
34 13F+1 0.00010 0.00005 0.00005 0.00000
|
|
35 13F-1 0.00010 0.00005 0.00005 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00194 0.00097 0.00097 0.00000
|
|
38 13F+3 0.00016 0.00008 0.00008 0.00000
|
|
39 13F-3 0.00016 0.00008 0.00008 0.00000
|
|
40 14F 0 0.00129 0.00065 0.00065 0.00000
|
|
41 14F+1 0.00049 0.00024 0.00024 0.00000
|
|
42 14F-1 0.00049 0.00024 0.00024 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00038 0.00019 0.00019 0.00000
|
|
45 14F+3 0.00081 0.00040 0.00040 0.00000
|
|
46 14F-3 0.00081 0.00040 0.00040 0.00000
|
|
47 2 H 1S 0.26583 0.13291 0.13291 0.00000
|
|
48 2S 0.42431 0.21215 0.21215 0.00000
|
|
49 3S -0.02579 -0.01290 -0.01290 0.00000
|
|
50 4S -0.00289 -0.00144 -0.00144 0.00000
|
|
51 5PX 0.00293 0.00146 0.00146 0.00000
|
|
52 5PY 0.00293 0.00146 0.00146 0.00000
|
|
53 5PZ 0.00293 0.00146 0.00146 0.00000
|
|
54 6PX 0.00647 0.00324 0.00324 0.00000
|
|
55 6PY 0.00647 0.00324 0.00324 0.00000
|
|
56 6PZ 0.00647 0.00324 0.00324 0.00000
|
|
57 7PX 0.00410 0.00205 0.00205 0.00000
|
|
58 7PY 0.00410 0.00205 0.00205 0.00000
|
|
59 7PZ 0.00410 0.00205 0.00205 0.00000
|
|
60 8D 0 0.00041 0.00020 0.00020 0.00000
|
|
61 8D+1 0.00040 0.00020 0.00020 0.00000
|
|
62 8D-1 0.00040 0.00020 0.00020 0.00000
|
|
63 8D+2 0.00041 0.00020 0.00020 0.00000
|
|
64 8D-2 0.00040 0.00020 0.00020 0.00000
|
|
65 9D 0 0.00067 0.00033 0.00033 0.00000
|
|
66 9D+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
67 9D-1 -0.00002 -0.00001 -0.00001 0.00000
|
|
68 9D+2 0.00067 0.00033 0.00033 0.00000
|
|
69 9D-2 -0.00002 -0.00001 -0.00001 0.00000
|
|
70 3 H 1S 0.26583 0.13291 0.13291 0.00000
|
|
71 2S 0.42431 0.21215 0.21215 0.00000
|
|
72 3S -0.02579 -0.01290 -0.01290 0.00000
|
|
73 4S -0.00289 -0.00144 -0.00144 0.00000
|
|
74 5PX 0.00293 0.00146 0.00146 0.00000
|
|
75 5PY 0.00293 0.00146 0.00146 0.00000
|
|
76 5PZ 0.00293 0.00146 0.00146 0.00000
|
|
77 6PX 0.00647 0.00324 0.00324 0.00000
|
|
78 6PY 0.00647 0.00324 0.00324 0.00000
|
|
79 6PZ 0.00647 0.00324 0.00324 0.00000
|
|
80 7PX 0.00410 0.00205 0.00205 0.00000
|
|
81 7PY 0.00410 0.00205 0.00205 0.00000
|
|
82 7PZ 0.00410 0.00205 0.00205 0.00000
|
|
83 8D 0 0.00041 0.00020 0.00020 0.00000
|
|
84 8D+1 0.00040 0.00020 0.00020 0.00000
|
|
85 8D-1 0.00040 0.00020 0.00020 0.00000
|
|
86 8D+2 0.00041 0.00020 0.00020 0.00000
|
|
87 8D-2 0.00040 0.00020 0.00020 0.00000
|
|
88 9D 0 0.00067 0.00033 0.00033 0.00000
|
|
89 9D+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
90 9D-1 -0.00002 -0.00001 -0.00001 0.00000
|
|
91 9D+2 0.00067 0.00033 0.00033 0.00000
|
|
92 9D-2 -0.00002 -0.00001 -0.00001 0.00000
|
|
93 4 H 1S 0.26583 0.13291 0.13291 0.00000
|
|
94 2S 0.42431 0.21215 0.21215 0.00000
|
|
95 3S -0.02579 -0.01290 -0.01290 0.00000
|
|
96 4S -0.00289 -0.00144 -0.00144 0.00000
|
|
97 5PX 0.00293 0.00146 0.00146 0.00000
|
|
98 5PY 0.00293 0.00146 0.00146 0.00000
|
|
99 5PZ 0.00293 0.00146 0.00146 0.00000
|
|
100 6PX 0.00647 0.00324 0.00324 0.00000
|
|
101 6PY 0.00647 0.00324 0.00324 0.00000
|
|
102 6PZ 0.00647 0.00324 0.00324 0.00000
|
|
103 7PX 0.00410 0.00205 0.00205 0.00000
|
|
104 7PY 0.00410 0.00205 0.00205 0.00000
|
|
105 7PZ 0.00410 0.00205 0.00205 0.00000
|
|
106 8D 0 0.00041 0.00020 0.00020 0.00000
|
|
107 8D+1 0.00040 0.00020 0.00020 0.00000
|
|
108 8D-1 0.00040 0.00020 0.00020 0.00000
|
|
109 8D+2 0.00041 0.00020 0.00020 0.00000
|
|
110 8D-2 0.00040 0.00020 0.00020 0.00000
|
|
111 9D 0 0.00067 0.00033 0.00033 0.00000
|
|
112 9D+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
113 9D-1 -0.00002 -0.00001 -0.00001 0.00000
|
|
114 9D+2 0.00067 0.00033 0.00033 0.00000
|
|
115 9D-2 -0.00002 -0.00001 -0.00001 0.00000
|
|
116 5 H 1S 0.26583 0.13291 0.13291 0.00000
|
|
117 2S 0.42431 0.21215 0.21215 0.00000
|
|
118 3S -0.02579 -0.01290 -0.01290 0.00000
|
|
119 4S -0.00289 -0.00144 -0.00144 0.00000
|
|
120 5PX 0.00293 0.00146 0.00146 0.00000
|
|
121 5PY 0.00293 0.00146 0.00146 0.00000
|
|
122 5PZ 0.00293 0.00146 0.00146 0.00000
|
|
123 6PX 0.00647 0.00324 0.00324 0.00000
|
|
124 6PY 0.00647 0.00324 0.00324 0.00000
|
|
125 6PZ 0.00647 0.00324 0.00324 0.00000
|
|
126 7PX 0.00410 0.00205 0.00205 0.00000
|
|
127 7PY 0.00410 0.00205 0.00205 0.00000
|
|
128 7PZ 0.00410 0.00205 0.00205 0.00000
|
|
129 8D 0 0.00041 0.00020 0.00020 0.00000
|
|
130 8D+1 0.00040 0.00020 0.00020 0.00000
|
|
131 8D-1 0.00040 0.00020 0.00020 0.00000
|
|
132 8D+2 0.00041 0.00020 0.00020 0.00000
|
|
133 8D-2 0.00040 0.00020 0.00020 0.00000
|
|
134 9D 0 0.00067 0.00033 0.00033 0.00000
|
|
135 9D+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
136 9D-1 -0.00002 -0.00001 -0.00001 0.00000
|
|
137 9D+2 0.00067 0.00033 0.00033 0.00000
|
|
138 9D-2 -0.00002 -0.00001 -0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 5.625182 0.388488 0.388488 0.388488 0.388488
|
|
2 H 0.388488 0.288688 0.009347 0.009347 0.009347
|
|
3 H 0.388488 0.009347 0.288688 0.009347 0.009347
|
|
4 H 0.388488 0.009347 0.009347 0.288688 0.009347
|
|
5 H 0.388488 0.009347 0.009347 0.009347 0.288688
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -1.179135 0.000000
|
|
2 H 0.294784 0.000000
|
|
3 H 0.294784 0.000000
|
|
4 H 0.294784 0.000000
|
|
5 H 0.294784 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 35.8247
|
|
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= -8.4270 YY= -8.4270 ZZ= -8.4270
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.7099
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.7743 YYYY= -16.7743 ZZZZ= -16.7743 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0195 XXZZ= -5.0195 YYZZ= -5.0195
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.341257317792D+01 E-N=-1.198261321456D+02 KE= 4.013790423584D+01
|
|
Symmetry A KE= 3.445216761773D+01
|
|
Symmetry B1 KE= 1.895245539370D+00
|
|
Symmetry B2 KE= 1.895245539370D+00
|
|
Symmetry B3 KE= 1.895245539370D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.208246 16.017582
|
|
2 (A1)--O -0.941587 1.208502
|
|
3 (T2)--O -0.544025 0.947623
|
|
4 (T2)--O -0.544025 0.947623
|
|
5 (T2)--O -0.544025 0.947623
|
|
6 (A1)--V 0.030782 0.059234
|
|
7 (T2)--V 0.050493 0.061153
|
|
8 (T2)--V 0.050493 0.061153
|
|
9 (T2)--V 0.050493 0.061153
|
|
10 (T2)--V 0.123910 0.144734
|
|
11 (T2)--V 0.123910 0.144734
|
|
12 (T2)--V 0.123910 0.144734
|
|
13 (A1)--V 0.141858 0.274095
|
|
14 (E)--V 0.222849 0.243194
|
|
15 (E)--V 0.222849 0.243194
|
|
16 (T2)--V 0.227900 0.365527
|
|
17 (T2)--V 0.227900 0.365527
|
|
18 (T2)--V 0.227900 0.365527
|
|
19 (T2)--V 0.329848 0.421180
|
|
20 (T2)--V 0.329848 0.421180
|
|
21 (T2)--V 0.329848 0.421180
|
|
22 (A1)--V 0.336635 0.443474
|
|
23 (T1)--V 0.353787 0.360838
|
|
24 (T1)--V 0.353787 0.360838
|
|
25 (T1)--V 0.353787 0.360838
|
|
26 (T2)--V 0.392088 0.421137
|
|
27 (T2)--V 0.392088 0.421137
|
|
28 (T2)--V 0.392088 0.421137
|
|
29 (A1)--V 0.401153 0.700272
|
|
30 (T2)--V 0.462226 0.747247
|
|
31 (T2)--V 0.462226 0.747247
|
|
32 (T2)--V 0.462226 0.747247
|
|
33 (E)--V 0.500074 0.573427
|
|
34 (E)--V 0.500074 0.573427
|
|
35 (T2)--V 0.677051 0.931431
|
|
36 (T2)--V 0.677051 0.931431
|
|
37 (T2)--V 0.677051 0.931431
|
|
38 (A1)--V 0.794314 1.460342
|
|
39 (T2)--V 0.831182 1.299082
|
|
40 (T2)--V 0.831182 1.299082
|
|
41 (T2)--V 0.831182 1.299082
|
|
42 (T1)--V 0.892381 0.956793
|
|
43 (T1)--V 0.892381 0.956793
|
|
44 (T1)--V 0.892381 0.956793
|
|
45 (T2)--V 0.968252 1.124284
|
|
46 (T2)--V 0.968252 1.124284
|
|
47 (T2)--V 0.968252 1.124284
|
|
48 (E)--V 0.970978 1.079971
|
|
49 (E)--V 0.970978 1.079971
|
|
50 (A1)--V 0.979671 1.391252
|
|
51 (T2)--V 1.069851 1.240057
|
|
52 (T2)--V 1.069851 1.240057
|
|
53 (T2)--V 1.069851 1.240057
|
|
54 (T1)--V 1.085391 1.113228
|
|
55 (T1)--V 1.085391 1.113228
|
|
56 (T1)--V 1.085391 1.113228
|
|
57 (E)--V 1.118065 1.259605
|
|
58 (E)--V 1.118065 1.259605
|
|
59 (T2)--V 1.214409 1.242588
|
|
60 (T2)--V 1.214409 1.242588
|
|
61 (T2)--V 1.214409 1.242588
|
|
62 (E)--V 1.262877 1.330926
|
|
63 (E)--V 1.262877 1.330926
|
|
64 (A1)--V 1.315931 1.479533
|
|
65 (T2)--V 1.589350 2.001411
|
|
66 (T2)--V 1.589350 2.001411
|
|
67 (T2)--V 1.589350 2.001411
|
|
68 (T1)--V 1.617549 1.727552
|
|
69 (T1)--V 1.617549 1.727552
|
|
70 (T1)--V 1.617549 1.727552
|
|
71 (A1)--V 1.630260 2.242762
|
|
72 (T2)--V 1.728985 1.959817
|
|
73 (T2)--V 1.728985 1.959817
|
|
74 (T2)--V 1.728985 1.959817
|
|
75 (T2)--V 1.862245 2.519376
|
|
76 (T2)--V 1.862245 2.519376
|
|
77 (T2)--V 1.862245 2.519376
|
|
78 (T1)--V 1.926963 2.052632
|
|
79 (T1)--V 1.926963 2.052632
|
|
80 (T1)--V 1.926963 2.052632
|
|
81 (T2)--V 2.115182 2.440973
|
|
82 (T2)--V 2.115182 2.440973
|
|
83 (T2)--V 2.115182 2.440973
|
|
84 (E)--V 2.238127 2.481144
|
|
85 (E)--V 2.238127 2.481144
|
|
86 (A1)--V 2.581896 3.853244
|
|
87 (A1)--V 2.910818 4.130968
|
|
88 (T2)--V 3.249644 4.228186
|
|
89 (T2)--V 3.249644 4.228186
|
|
90 (T2)--V 3.249644 4.228186
|
|
91 (E)--V 3.490728 4.265854
|
|
92 (E)--V 3.490728 4.265854
|
|
93 (T2)--V 3.572379 4.826266
|
|
94 (T2)--V 3.572379 4.826266
|
|
95 (T2)--V 3.572379 4.826266
|
|
96 (T1)--V 3.573492 4.033033
|
|
97 (T1)--V 3.573492 4.033033
|
|
98 (T1)--V 3.573492 4.033033
|
|
99 (T2)--V 3.905320 5.115577
|
|
100 (T2)--V 3.905320 5.115577
|
|
101 (T2)--V 3.905320 5.115577
|
|
102 (T2)--V 4.050128 5.183906
|
|
103 (T2)--V 4.050128 5.183906
|
|
104 (T2)--V 4.050128 5.183906
|
|
105 (T1)--V 4.064785 4.367331
|
|
106 (T1)--V 4.064785 4.367331
|
|
107 (T1)--V 4.064785 4.367331
|
|
108 (E)--V 4.116133 4.429078
|
|
109 (E)--V 4.116133 4.429078
|
|
110 (A1)--V 4.248468 5.066454
|
|
111 (T2)--V 4.565102 5.005788
|
|
112 (T2)--V 4.565102 5.005788
|
|
113 (T2)--V 4.565102 5.005788
|
|
114 (E)--V 4.754896 5.438354
|
|
115 (E)--V 4.754896 5.438354
|
|
116 (T2)--V 4.794137 5.682172
|
|
117 (T2)--V 4.794137 5.682172
|
|
118 (T2)--V 4.794137 5.682172
|
|
119 (T1)--V 4.852483 5.191805
|
|
120 (T1)--V 4.852483 5.191805
|
|
121 (T1)--V 4.852483 5.191805
|
|
122 (T2)--V 5.179607 5.639692
|
|
123 (T2)--V 5.179607 5.639692
|
|
124 (T2)--V 5.179607 5.639692
|
|
125 (A1)--V 5.293493 7.218278
|
|
126 (T1)--V 5.629086 6.170310
|
|
127 (T1)--V 5.629086 6.170310
|
|
128 (T1)--V 5.629086 6.170310
|
|
129 (E)--V 5.799661 6.248163
|
|
130 (E)--V 5.799661 6.248163
|
|
131 (A1)--V 5.812582 6.916463
|
|
132 (T2)--V 6.210720 7.146394
|
|
133 (T2)--V 6.210720 7.146394
|
|
134 (T2)--V 6.210720 7.146394
|
|
135 (T2)--V 6.604291 7.568140
|
|
136 (T2)--V 6.604291 7.568140
|
|
137 (T2)--V 6.604291 7.568140
|
|
138 (A1)--V 17.617194 41.160708
|
|
Total kinetic energy from orbitals= 4.013790423584D+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
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 8.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541
|
|
9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47
|
|
122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64
|
|
L-G09RevD.01\State=1-A1\HF=-40.2134495\MP2=-40.4143774\MP3=-40.4325018
|
|
\PUHF=-40.2134495\PMP2-0=-40.4143774\MP4SDQ=-40.4343322\CCSD=-40.43434
|
|
56\CCSD(T)=-40.4409208\RMSD=9.324e-09\PG=TD [O(C1),4C3(H1)]\\@
|
|
|
|
|
|
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS.
|
|
|
|
-- HAVELOCK ELLIS
|
|
Job cpu time: 0 days 5 hours 9 minutes 22.9 seconds.
|
|
File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 23:27:19 2019.
|