5979 lines
393 KiB
Plaintext
5979 lines
393 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=PH2.inp
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Output=PH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133674.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133675.
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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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5-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 Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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P
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.42692
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A 45.79312
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 31 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250
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NucSpn= 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 09:16:04 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 15 0 0.000000 0.000000 0.000000
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2 1 0 1.022856 0.000000 0.994923
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3 1 0 -1.022856 0.000000 0.994923
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 P 0.000000
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2 H 1.426922 0.000000
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3 H 1.426922 2.045712 0.000000
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Stoichiometry H2P(2)
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Framework group C2V[C2(P),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.117050
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2 1 0 0.000000 1.022856 -0.877873
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3 1 0 0.000000 -1.022856 -0.877873
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---------------------------------------------------------------------
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Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
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Leave Link 202 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 0.2
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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: 12 primitive shells out of 86 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
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0.3124000000D+06 0.5764091004D-04
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0.4680000000D+05 0.4478410293D-03
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0.1065000000D+05 0.2346978532D-02
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0.3018000000D+04 0.9772573146D-02
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0.9868000000D+03 0.3411096726D-01
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0.3574000000D+03 0.1000955474D+00
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0.1396000000D+03 0.2340950740D+00
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0.5763000000D+02 0.3818858240D+00
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0.2460000000D+02 0.3174111914D+00
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0.1012000000D+02 0.7089576183D-01
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0.1805000000D+01 0.4038263680D-02
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Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
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0.3018000000D+04 -0.1081317431D-04
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0.9868000000D+03 -0.2023738393D-03
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0.3574000000D+03 -0.1662574110D-02
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0.1396000000D+03 -0.1076395590D-01
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0.5763000000D+02 -0.4608972279D-01
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0.2460000000D+02 -0.1034635888D+00
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0.1012000000D+02 0.5591776592D-01
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0.4283000000D+01 0.5310306353D+00
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0.1805000000D+01 0.5202543715D+00
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Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
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0.3018000000D+04 -0.1892550663D-05
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0.9868000000D+03 0.5428187278D-05
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0.1396000000D+03 0.2660144015D-03
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0.5763000000D+02 0.9877977341D-03
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0.2460000000D+02 0.4720659090D-02
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0.1012000000D+02 -0.3298171869D-02
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0.4283000000D+01 -0.7260629942D-01
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0.1805000000D+01 -0.3366220404D+00
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0.2782000000D+00 0.1153296401D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
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0.6158000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699
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0.1055000000D+00 0.1000000000D+01
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Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.221191969699
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0.4090000000D-01 0.1000000000D+01
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Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.221191969699
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0.5049000000D+03 0.2432259834D-02
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0.1194000000D+03 0.1929407536D-01
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0.3796000000D+02 0.8841910987D-01
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0.1395000000D+02 0.2545303458D+00
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0.5457000000D+01 0.4398877607D+00
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0.2177000000D+01 0.3832874854D+00
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Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.221191969699
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0.1194000000D+03 -0.9580976701D-04
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0.3796000000D+02 -0.7898985479D-03
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0.1395000000D+02 -0.6425118319D-02
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0.5457000000D+01 -0.1491216401D-01
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0.2177000000D+01 -0.3173538774D-01
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0.2877000000D+00 0.1011555363D+01
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Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.221191969699
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0.8010000000D+00 0.1000000000D+01
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Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.221191969699
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0.9714000000D-01 0.1000000000D+01
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Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.221191969699
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0.3070000000D-01 0.1000000000D+01
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Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.221191969699
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0.2160000000D+00 0.1000000000D+01
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Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.221191969699
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0.6520000000D+00 0.1000000000D+01
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Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.221191969699
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0.7750000000D-01 0.1000000000D+01
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Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.221191969699
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0.4520000000D+00 0.1000000000D+01
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Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.221191969699
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0.1650000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 1.932917291972 -1.658939772743
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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 18 S 1 bf 52 - 52 0.000000000000 1.932917291972 -1.658939772743
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.932917291972 -1.658939772743
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.932917291972 -1.658939772743
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.932917291972 -1.658939772743
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.932917291972 -1.658939772743
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.932917291972 -1.658939772743
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.932917291972 -1.658939772743
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.932917291972 -1.658939772743
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 74 - 74 0.000000000000 -1.932917291972 -1.658939772743
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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 27 S 1 bf 75 - 75 0.000000000000 -1.932917291972 -1.658939772743
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.932917291972 -1.658939772743
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.932917291972 -1.658939772743
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.932917291972 -1.658939772743
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.932917291972 -1.658939772743
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.932917291972 -1.658939772743
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.932917291972 -1.658939772743
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.932917291972 -1.658939772743
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0.2470000000D+00 0.1000000000D+01
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There are 44 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 21 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 32 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 37 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 19 symmetry adapted basis functions of B1 symmetry.
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There are 28 symmetry adapted basis functions of B2 symmetry.
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96 basis functions, 169 primitive gaussians, 109 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 11.3842458882 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 96 RedAO= T EigKep= 3.32D-04 NBF= 37 12 19 28
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NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28
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Leave Link 302 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 4.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -341.552825278732
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
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(A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1)
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(B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2)
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(A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1)
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(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1)
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(A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1)
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(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
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(A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1)
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(A2) (B2) (A1) (B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 2-B1.
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Leave Link 401 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 5.1
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(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=13676626.
|
|
IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478
|
|
LenX= 13416172478 LenY= 13416160156
|
|
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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -341.857305211149
|
|
DIIS: error= 3.55D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -341.857305211149 IErMin= 1 ErrMin= 3.55D-02
|
|
ErrMax= 3.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-02 BMatP= 9.47D-02
|
|
IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
GapD= 0.188 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.74D-03 MaxDP=7.75D-02 OVMax= 5.67D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -341.868938005243 Delta-E= -0.011632794094 Rises=F Damp=T
|
|
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -341.868938005243 IErMin= 2 ErrMin= 1.75D-02
|
|
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 9.47D-02
|
|
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
|
|
Coeff-Com: -0.963D+00 0.196D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.794D+00 0.179D+01
|
|
Gap= 0.134 Goal= None Shift= 0.000
|
|
RMSDP=1.62D-03 MaxDP=3.72D-02 DE=-1.16D-02 OVMax= 4.12D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -341.881246742257 Delta-E= -0.012308737014 Rises=F Damp=F
|
|
DIIS: error= 4.33D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -341.881246742257 IErMin= 3 ErrMin= 4.33D-03
|
|
ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.34D-02
|
|
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02
|
|
Coeff-Com: -0.294D+00 0.576D+00 0.718D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.281D+00 0.551D+00 0.730D+00
|
|
Gap= 0.137 Goal= None Shift= 0.000
|
|
RMSDP=4.08D-04 MaxDP=2.51D-02 DE=-1.23D-02 OVMax= 3.35D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -341.881768806338 Delta-E= -0.000522064080 Rises=F Damp=F
|
|
DIIS: error= 1.29D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -341.881768806338 IErMin= 4 ErrMin= 1.29D-03
|
|
ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.31D-04
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
|
|
Coeff-Com: -0.675D-02 0.826D-02-0.108D+00 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.667D-02 0.815D-02-0.107D+00 0.111D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-04 MaxDP=4.36D-03 DE=-5.22D-04 OVMax= 8.73D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -341.881815497735 Delta-E= -0.000046691397 Rises=F Damp=F
|
|
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -341.881815497735 IErMin= 5 ErrMin= 3.93D-04
|
|
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.13D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
|
|
Coeff-Com: 0.565D-03-0.183D-02-0.714D-01 0.107D+00 0.965D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.563D-03-0.182D-02-0.711D-01 0.107D+00 0.966D+00
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=5.08D-05 MaxDP=2.95D-03 DE=-4.67D-05 OVMax= 4.20D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -341.881822527801 Delta-E= -0.000007030067 Rises=F Damp=F
|
|
DIIS: error= 1.12D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -341.881822527801 IErMin= 6 ErrMin= 1.12D-04
|
|
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.82D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
|
|
Coeff-Com: -0.550D-03 0.171D-02 0.826D-02-0.965D-01 0.338D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.549D-03 0.170D-02 0.825D-02-0.964D-01 0.338D-01 0.105D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-05 MaxDP=7.24D-04 DE=-7.03D-06 OVMax= 1.12D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -341.881823213687 Delta-E= -0.000000685886 Rises=F Damp=F
|
|
DIIS: error= 2.34D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -341.881823213687 IErMin= 7 ErrMin= 2.34D-05
|
|
ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.42D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=2.93D-06 MaxDP=1.55D-04 DE=-6.86D-07 OVMax= 2.18D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -341.881823249086 Delta-E= -0.000000035399 Rises=F Damp=F
|
|
DIIS: error= 5.48D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -341.881823249086 IErMin= 8 ErrMin= 5.48D-06
|
|
ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.04D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01
|
|
Coeff-Com: -0.313D-01 0.107D+01
|
|
Coeff: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01
|
|
Coeff: -0.313D-01 0.107D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=6.22D-07 MaxDP=3.76D-05 DE=-3.54D-08 OVMax= 3.97D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -341.881823250703 Delta-E= -0.000000001617 Rises=F Damp=F
|
|
DIIS: error= 1.50D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -341.881823250703 IErMin= 9 ErrMin= 1.50D-06
|
|
ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 5.79D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02
|
|
Coeff-Com: -0.623D-01-0.992D-01 0.115D+01
|
|
Coeff: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02
|
|
Coeff: -0.623D-01-0.992D-01 0.115D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-07 MaxDP=4.95D-06 DE=-1.62D-09 OVMax= 7.45D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -341.881823250799 Delta-E= -0.000000000096 Rises=F Damp=F
|
|
DIIS: error= 2.09D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -341.881823250799 IErMin=10 ErrMin= 2.09D-07
|
|
ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-13 BMatP= 2.78D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02
|
|
Coeff-Com: 0.984D-02-0.367D-01-0.120D+00 0.115D+01
|
|
Coeff: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02
|
|
Coeff: 0.984D-02-0.367D-01-0.120D+00 0.115D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=2.16D-08 MaxDP=7.16D-07 DE=-9.56D-11 OVMax= 1.34D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -341.881823250801 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 6.09D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -341.881823250801 IErMin=11 ErrMin= 6.09D-08
|
|
ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 9.99D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03
|
|
Coeff-Com: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01
|
|
Coeff: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03
|
|
Coeff: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01
|
|
Gap= 0.136 Goal= None Shift= 0.000
|
|
RMSDP=8.38D-09 MaxDP=5.71D-07 DE=-2.27D-12 OVMax= 4.12D-07
|
|
|
|
SCF Done: E(ROHF) = -341.881823251 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.84D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.418327352573D+02 PE=-8.372137388178D+02 EE= 1.421149344215D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 09:16:06 2019, MaxMem= 13421772800 cpu: 25.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 5.18D-04
|
|
Largest core mixing into a valence orbital is 1.48D-04
|
|
Largest valence mixing into a core orbital is 5.42D-04
|
|
Largest core mixing into a valence orbital is 1.55D-04
|
|
Range of M.O.s used for correlation: 6 96
|
|
NBasis= 96 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
|
NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.18186279D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.18670526D+02
|
|
|
|
Singles contribution to E2= -0.3004489267D-02
|
|
Leave Link 801 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 10.0
|
|
(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= 13421330928
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
|
|
LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0
|
|
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772
|
|
LnScr1= 2883584 LExtra= 0 Total= 7299140
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 13421330928
|
|
LASXX= 282662 LTotXX= 282662 LenRXX= 551878
|
|
LTotAB= 269216 MaxLAS= 1125579 LenRXY= 0
|
|
NonZer= 834540 LenScr= 1769472 LnRSAI= 1125579
|
|
LnScr1= 2162688 LExtra= 0 Total= 5609617
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.9003479520D-02 E2= -0.1769657809D-01
|
|
alpha-beta T2 = 0.5115807167D-01 E2= -0.1188549781D+00
|
|
beta-beta T2 = 0.3369588757D-02 E2= -0.7010277350D-02
|
|
ANorm= 0.1032578771D+01
|
|
E2 = -0.1465663228D+00 EUMP2 = -0.34202838957363D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.34188182325D+03 E(PMP2)= -0.34202838957D+03
|
|
Leave Link 804 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 15.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 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=13620323.
|
|
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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.26886284D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.8449469D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1425303698
|
|
E3= -0.22774162D-01 EROMP3= -0.34205116374D+03
|
|
E4(SDQ)= -0.25377341D-02 ROMP4(SDQ)= -0.34205370147D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14241258 E(Corr)= -342.02423583
|
|
NORM(A)= 0.10304365D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.0983080D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1475697427
|
|
DE(Corr)= -0.16465148 E(CORR)= -342.04647473 Delta=-2.22D-02
|
|
NORM(A)= 0.10329188D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.7530639D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1601980413
|
|
DE(Corr)= -0.16581864 E(CORR)= -342.04764189 Delta=-1.17D-03
|
|
NORM(A)= 0.10403212D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.5975974D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1721393687
|
|
DE(Corr)= -0.16894302 E(CORR)= -342.05076627 Delta=-3.12D-03
|
|
NORM(A)= 0.10488854D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.8817707D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1718181277
|
|
DE(Corr)= -0.17197598 E(CORR)= -342.05379923 Delta=-3.03D-03
|
|
NORM(A)= 0.10487396D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.6537495D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1719391937
|
|
DE(Corr)= -0.17190665 E(CORR)= -342.05372990 Delta= 6.93D-05
|
|
NORM(A)= 0.10488547D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.6499530D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1719420690
|
|
DE(Corr)= -0.17193956 E(CORR)= -342.05376281 Delta=-3.29D-05
|
|
NORM(A)= 0.10488601D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.6826719D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1719397171
|
|
DE(Corr)= -0.17194059 E(CORR)= -342.05376384 Delta=-1.03D-06
|
|
NORM(A)= 0.10488569D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.6745035D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1719393131
|
|
DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta= 1.04D-06
|
|
NORM(A)= 0.10488565D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.8102661D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1719397207
|
|
DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta=-3.73D-10
|
|
NORM(A)= 0.10488569D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.1422146D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1719397540
|
|
DE(Corr)= -0.17193970 E(CORR)= -342.05376295 Delta=-1.58D-07
|
|
NORM(A)= 0.10488570D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.9447154D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1719397700
|
|
DE(Corr)= -0.17193976 E(CORR)= -342.05376301 Delta=-5.82D-08
|
|
NORM(A)= 0.10488570D+01
|
|
CI/CC converged in 12 iterations to DelEn=-5.82D-08 Conv= 1.00D-07 ErrA1= 2.94D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.60D-02
|
|
Time for triples= 6179.92 seconds.
|
|
T4(CCSD)= -0.61611615D-02
|
|
T5(CCSD)= 0.48361105D-04
|
|
CCSD(T)= -0.34205987581D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 6531.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2)
|
|
(B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1)
|
|
(A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2)
|
|
(A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1)
|
|
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1)
|
|
(A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1)
|
|
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
|
|
(A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
|
|
(A1) (B2) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 2-B1.
|
|
Alpha occ. eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306
|
|
Alpha occ. eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554
|
|
Alpha virt. eigenvalues -- 0.02977 0.05344 0.08128 0.08535 0.09107
|
|
Alpha virt. eigenvalues -- 0.13921 0.16520 0.16810 0.19653 0.19925
|
|
Alpha virt. eigenvalues -- 0.19935 0.27928 0.30237 0.31470 0.31746
|
|
Alpha virt. eigenvalues -- 0.33183 0.33344 0.35603 0.35943 0.51118
|
|
Alpha virt. eigenvalues -- 0.51822 0.53723 0.55051 0.56166 0.56796
|
|
Alpha virt. eigenvalues -- 0.57291 0.64599 0.69375 0.69581 0.73761
|
|
Alpha virt. eigenvalues -- 0.75351 0.75561 0.76263 0.76573 0.86488
|
|
Alpha virt. eigenvalues -- 0.94407 0.96140 0.99797 1.01206 1.01329
|
|
Alpha virt. eigenvalues -- 1.02086 1.07648 1.08736 1.12195 1.21549
|
|
Alpha virt. eigenvalues -- 1.23858 1.41493 1.50401 1.50487 1.51271
|
|
Alpha virt. eigenvalues -- 1.56490 1.61331 1.65177 1.66825 1.67485
|
|
Alpha virt. eigenvalues -- 1.70179 1.87299 1.87532 1.88398 1.98562
|
|
Alpha virt. eigenvalues -- 2.09081 2.12906 2.18687 2.30555 2.35210
|
|
Alpha virt. eigenvalues -- 2.53033 2.69367 2.88908 3.32456 3.46561
|
|
Alpha virt. eigenvalues -- 3.89881 3.94830 3.96915 4.02734 4.14694
|
|
Alpha virt. eigenvalues -- 4.21359 4.23663 4.41508 4.41893 4.46485
|
|
Alpha virt. eigenvalues -- 4.46818 4.48857 4.56516 4.73829 4.74447
|
|
Alpha virt. eigenvalues -- 5.24240 6.66104
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306
|
|
1 1 P 1S 1.00103 -0.27256 0.00000 -0.00162 0.00000
|
|
2 2S -0.00326 0.99331 0.00000 0.00721 0.00000
|
|
3 3S 0.00063 -0.01059 0.00000 -0.00016 0.00000
|
|
4 4S -0.00095 0.06220 0.00000 -0.00234 0.00000
|
|
5 5S -0.00059 0.00589 0.00000 0.00282 0.00000
|
|
6 6S -0.00002 -0.00035 0.00000 -0.00050 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.96046
|
|
8 7PY 0.00000 0.00000 0.96056 0.00000 0.00000
|
|
9 7PZ -0.00009 -0.00472 0.00000 0.96127 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00551
|
|
11 8PY 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
12 8PZ -0.00014 0.00179 0.00000 -0.00491 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.07838
|
|
14 9PY 0.00000 0.00000 0.07837 0.00000 0.00000
|
|
15 9PZ 0.00008 -0.00189 0.00000 0.07676 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00160
|
|
17 10PY 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
18 10PZ 0.00021 -0.00145 0.00000 0.00025 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
20 11PY 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00008 0.00000 -0.00016 0.00000
|
|
22 12D 0 0.00003 -0.00018 0.00000 0.00210 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00185
|
|
24 12D-1 0.00000 0.00000 0.00298 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00019 0.00000 -0.00003 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00031 0.00000 -0.00110 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00089
|
|
29 13D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00011 0.00000 0.00012 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00003 0.00012 0.00000 -0.00034 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
34 14D-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
35 14D+2 0.00003 -0.00018 0.00000 -0.00013 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00005 0.00000 -0.00032 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
39 15F-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
40 15F+2 0.00001 -0.00006 0.00000 -0.00014 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
43 15F-3 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
44 16F 0 -0.00001 0.00001 0.00000 -0.00009 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
46 16F-1 0.00000 0.00000 -0.00086 0.00000 0.00000
|
|
47 16F+2 -0.00001 -0.00007 0.00000 0.00037 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
50 16F-3 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.00016 0.00043 -0.00039 0.00000
|
|
52 2S -0.00006 0.00129 0.00276 -0.00161 0.00000
|
|
53 3S 0.00024 -0.00184 0.00078 -0.00036 0.00000
|
|
54 4S 0.00000 0.00008 0.00046 0.00007 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
56 5PY 0.00000 -0.00001 -0.00001 -0.00006 0.00000
|
|
57 5PZ 0.00000 0.00003 -0.00002 -0.00003 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
59 6PY 0.00004 -0.00053 -0.00007 0.00075 0.00000
|
|
60 6PZ -0.00002 0.00033 0.00052 0.00027 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
62 7PY -0.00004 0.00042 0.00016 0.00015 0.00000
|
|
63 7PZ 0.00004 -0.00040 0.00009 0.00003 0.00000
|
|
64 8D 0 0.00000 -0.00002 -0.00007 -0.00002 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
66 8D-1 -0.00001 -0.00004 0.00023 -0.00013 0.00000
|
|
67 8D+2 0.00000 -0.00005 0.00010 -0.00008 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
69 9D 0 0.00000 -0.00008 0.00015 0.00044 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
71 9D-1 0.00001 0.00001 0.00017 -0.00024 0.00000
|
|
72 9D+2 0.00001 -0.00006 0.00055 0.00017 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
74 3 H 1S 0.00000 0.00016 -0.00043 -0.00039 0.00000
|
|
75 2S -0.00006 0.00129 -0.00276 -0.00161 0.00000
|
|
76 3S 0.00024 -0.00184 -0.00078 -0.00036 0.00000
|
|
77 4S 0.00000 0.00008 -0.00046 0.00007 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
79 5PY 0.00000 0.00001 -0.00001 0.00006 0.00000
|
|
80 5PZ 0.00000 0.00003 0.00002 -0.00003 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
82 6PY -0.00004 0.00053 -0.00007 -0.00075 0.00000
|
|
83 6PZ -0.00002 0.00033 -0.00052 0.00027 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
85 7PY 0.00004 -0.00042 0.00016 -0.00015 0.00000
|
|
86 7PZ 0.00004 -0.00040 -0.00009 0.00003 0.00000
|
|
87 8D 0 0.00000 -0.00002 0.00007 -0.00002 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
89 8D-1 0.00001 0.00004 0.00023 0.00013 0.00000
|
|
90 8D+2 0.00000 -0.00005 -0.00010 -0.00008 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
92 9D 0 0.00000 -0.00008 -0.00015 0.00044 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
94 9D-1 -0.00001 -0.00001 0.00017 0.00024 0.00000
|
|
95 9D+2 0.00001 -0.00006 -0.00055 0.00017 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554 0.02977
|
|
1 1 P 1S 0.06332 0.00000 0.03270 0.00000 0.01046
|
|
2 2S -0.24099 0.00000 -0.12817 0.00000 -0.04562
|
|
3 3S 0.49914 0.00000 0.27562 0.00000 0.07818
|
|
4 4S 0.05348 0.00000 0.04075 0.00000 -0.00836
|
|
5 5S 0.25653 0.00000 0.30132 0.00000 1.81843
|
|
6 6S -0.02166 0.00000 0.03495 0.00000 3.32046
|
|
7 7PX 0.00000 0.00000 0.00000 -0.22294 0.00000
|
|
8 7PY 0.00000 -0.16339 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04853 0.00000 -0.18117 0.00000 0.01470
|
|
10 8PX 0.00000 0.00000 0.00000 0.54346 0.00000
|
|
11 8PY 0.00000 0.36497 0.00000 0.00000 0.00000
|
|
12 8PZ -0.08401 0.00000 0.40838 0.00000 -0.09664
|
|
13 9PX 0.00000 0.00000 0.00000 0.14856 0.00000
|
|
14 9PY 0.00000 0.09908 0.00000 0.00000 0.00000
|
|
15 9PZ -0.02575 0.00000 0.11850 0.00000 -0.00731
|
|
16 10PX 0.00000 0.00000 0.00000 0.42358 0.00000
|
|
17 10PY 0.00000 0.16347 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00866 0.00000 0.25474 0.00000 -1.21325
|
|
19 11PX 0.00000 0.00000 0.00000 0.02722 0.00000
|
|
20 11PY 0.00000 -0.00837 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00490 0.00000 0.01091 0.00000 -0.77158
|
|
22 12D 0 0.00667 0.00000 -0.01739 0.00000 0.03958
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00925 0.00000
|
|
24 12D-1 0.00000 -0.08044 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.01044 0.00000 0.02731 0.00000 -0.06287
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00882 0.00000 -0.01618 0.00000 -0.00009
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.00682 0.00000
|
|
29 13D-1 0.00000 -0.07200 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.01738 0.00000 0.02503 0.00000 -0.00052
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00028 0.00000 -0.01154 0.00000 0.19182
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00893 0.00000
|
|
34 14D-1 0.00000 -0.01148 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00340 0.00000 0.00659 0.00000 -0.20060
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00330 0.00000 -0.00400 0.00000 0.00399
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00586 0.00000
|
|
39 15F-1 0.00000 0.01716 0.00000 0.00000 0.00000
|
|
40 15F+2 0.01077 0.00000 -0.00962 0.00000 0.00560
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00498 0.00000
|
|
43 15F-3 0.00000 -0.00794 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00058 0.00000 0.00082 0.00000 -0.00132
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00428 0.00000
|
|
46 16F-1 0.00000 0.00332 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00149 0.00000 -0.00082 0.00000 0.04726
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00370 0.00000
|
|
50 16F-3 0.00000 -0.00092 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.09063 0.13490 -0.08128 0.00000 0.00204
|
|
52 2S 0.13896 0.20811 -0.14413 0.00000 -0.03479
|
|
53 3S 0.03897 0.11092 -0.08913 0.00000 -1.59566
|
|
54 4S 0.00447 0.01221 -0.00348 0.00000 -1.64231
|
|
55 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
|
|
56 5PY -0.00650 -0.00439 0.00458 0.00000 -0.00476
|
|
57 5PZ 0.00551 0.00711 -0.00076 0.00000 0.00419
|
|
58 6PX 0.00000 0.00000 0.00000 0.01632 0.00000
|
|
59 6PY -0.00983 0.00337 0.00645 0.00000 0.03275
|
|
60 6PZ 0.00891 0.00615 0.00439 0.00000 -0.03195
|
|
61 7PX 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
62 7PY 0.00304 -0.00178 -0.00408 0.00000 0.37459
|
|
63 7PZ -0.00259 -0.00227 -0.00127 0.00000 -0.27620
|
|
64 8D 0 0.00032 0.00121 0.00073 0.00000 -0.00053
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
|
|
66 8D-1 -0.00250 -0.00077 0.00111 0.00000 0.00032
|
|
67 8D+2 -0.00143 0.00043 0.00128 0.00000 0.00046
|
|
68 8D-2 0.00000 0.00000 0.00000 -0.00149 0.00000
|
|
69 9D 0 -0.00021 -0.00037 0.00110 0.00000 -0.00341
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00135 0.00000
|
|
71 9D-1 0.00183 0.00367 -0.00285 0.00000 0.02201
|
|
72 9D+2 0.00119 0.00075 -0.00133 0.00000 0.01370
|
|
73 9D-2 0.00000 0.00000 0.00000 -0.00080 0.00000
|
|
74 3 H 1S 0.09063 -0.13490 -0.08128 0.00000 0.00204
|
|
75 2S 0.13896 -0.20811 -0.14413 0.00000 -0.03479
|
|
76 3S 0.03897 -0.11092 -0.08913 0.00000 -1.59566
|
|
77 4S 0.00447 -0.01221 -0.00348 0.00000 -1.64231
|
|
78 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
|
|
79 5PY 0.00650 -0.00439 -0.00458 0.00000 0.00476
|
|
80 5PZ 0.00551 -0.00711 -0.00076 0.00000 0.00419
|
|
81 6PX 0.00000 0.00000 0.00000 0.01632 0.00000
|
|
82 6PY 0.00983 0.00337 -0.00645 0.00000 -0.03275
|
|
83 6PZ 0.00891 -0.00615 0.00439 0.00000 -0.03195
|
|
84 7PX 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
85 7PY -0.00304 -0.00178 0.00408 0.00000 -0.37459
|
|
86 7PZ -0.00259 0.00227 -0.00127 0.00000 -0.27620
|
|
87 8D 0 0.00032 -0.00121 0.00073 0.00000 -0.00053
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
|
|
89 8D-1 0.00250 -0.00077 -0.00111 0.00000 -0.00032
|
|
90 8D+2 -0.00143 -0.00043 0.00128 0.00000 0.00046
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00149 0.00000
|
|
92 9D 0 -0.00021 0.00037 0.00110 0.00000 -0.00341
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00135 0.00000
|
|
94 9D-1 -0.00183 0.00367 0.00285 0.00000 -0.02201
|
|
95 9D+2 0.00119 -0.00075 -0.00133 0.00000 0.01370
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00080 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.05344 0.08128 0.08535 0.09107 0.13921
|
|
1 1 P 1S 0.00000 -0.00772 0.00000 0.00000 -0.02515
|
|
2 2S 0.00000 0.02689 0.00000 0.00000 0.07192
|
|
3 3S 0.00000 -0.07829 0.00000 0.00000 -0.28890
|
|
4 4S 0.00000 -0.02774 0.00000 0.00000 -0.10809
|
|
5 5S 0.00000 1.34615 0.00000 0.00000 4.66007
|
|
6 6S 0.00000 -0.09974 0.00000 0.00000 8.05638
|
|
7 7PX 0.00000 0.00000 0.06216 0.00000 0.00000
|
|
8 7PY 0.02299 0.00000 0.00000 0.02934 0.00000
|
|
9 7PZ 0.00000 0.03705 0.00000 0.00000 -0.05007
|
|
10 8PX 0.00000 0.00000 -0.04989 0.00000 0.00000
|
|
11 8PY -0.16458 0.00000 0.00000 -0.03988 0.00000
|
|
12 8PZ 0.00000 -0.10131 0.00000 0.00000 -0.04788
|
|
13 9PX 0.00000 0.00000 -0.06100 0.00000 0.00000
|
|
14 9PY -0.01177 0.00000 0.00000 -0.01675 0.00000
|
|
15 9PZ 0.00000 -0.03240 0.00000 0.00000 0.04172
|
|
16 10PX 0.00000 0.00000 -0.33523 0.00000 0.00000
|
|
17 10PY -1.68164 0.00000 0.00000 0.16924 0.00000
|
|
18 10PZ 0.00000 -0.68054 0.00000 0.00000 -3.42422
|
|
19 11PX 0.00000 0.00000 1.35541 0.00000 0.00000
|
|
20 11PY -1.55120 0.00000 0.00000 -2.88761 0.00000
|
|
21 11PZ 0.00000 1.52142 0.00000 0.00000 -1.46500
|
|
22 12D 0 0.00000 0.00774 0.00000 0.00000 0.12800
|
|
23 12D+1 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
24 12D-1 0.17553 0.00000 0.00000 -0.16095 0.00000
|
|
25 12D+2 0.00000 -0.10236 0.00000 0.00000 -0.19862
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00551 0.00000 0.00000 0.00049
|
|
28 13D+1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
29 13D-1 0.01060 0.00000 0.00000 -0.04463 0.00000
|
|
30 13D+2 0.00000 -0.00809 0.00000 0.00000 -0.00896
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.33509 0.00000 0.00000 0.54657
|
|
33 14D+1 0.00000 0.00000 -0.20590 0.00000 0.00000
|
|
34 14D-1 0.60751 0.00000 0.00000 0.18185 0.00000
|
|
35 14D+2 0.00000 -0.16190 0.00000 0.00000 -0.64970
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00280 0.00000 0.00000 0.00922
|
|
38 15F+1 0.00000 0.00000 -0.00494 0.00000 0.00000
|
|
39 15F-1 -0.01229 0.00000 0.00000 0.02325 0.00000
|
|
40 15F+2 0.00000 0.01706 0.00000 0.00000 0.01787
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00796 0.00000 0.00000
|
|
43 15F-3 0.00445 0.00000 0.00000 -0.01499 0.00000
|
|
44 16F 0 0.00000 0.07192 0.00000 0.00000 0.00079
|
|
45 16F+1 0.00000 0.00000 0.02921 0.00000 0.00000
|
|
46 16F-1 -0.04438 0.00000 0.00000 0.00613 0.00000
|
|
47 16F+2 0.00000 0.01689 0.00000 0.00000 0.14244
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.03488 0.00000 0.00000
|
|
50 16F-3 0.02292 0.00000 0.00000 0.03014 0.00000
|
|
51 2 H 1S -0.01218 0.02517 0.00000 0.04699 0.01402
|
|
52 2S 0.03159 -0.04706 0.00000 -0.00198 -0.07537
|
|
53 3S 2.14176 -0.48681 0.00000 0.17629 -4.70232
|
|
54 4S 4.21375 0.09019 0.00000 3.25189 -2.20267
|
|
55 5PX 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
56 5PY 0.00408 -0.00174 0.00000 0.00024 -0.00413
|
|
57 5PZ -0.00406 0.00085 0.00000 -0.00022 0.00472
|
|
58 6PX 0.00000 0.00000 0.01380 0.00000 0.00000
|
|
59 6PY -0.04624 0.01612 0.00000 0.01482 0.12330
|
|
60 6PZ 0.04173 -0.01909 0.00000 -0.02910 -0.11214
|
|
61 7PX 0.00000 0.00000 -0.23500 0.00000 0.00000
|
|
62 7PY -0.55592 0.11660 0.00000 0.33154 1.17214
|
|
63 7PZ 0.54938 -0.53614 0.00000 -0.10048 -0.88580
|
|
64 8D 0 -0.00015 0.00029 0.00000 -0.00054 -0.00147
|
|
65 8D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
66 8D-1 -0.00106 -0.00072 0.00000 0.00173 0.00358
|
|
67 8D+2 -0.00004 0.00026 0.00000 -0.00015 0.00303
|
|
68 8D-2 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
69 9D 0 0.00900 -0.02560 0.00000 0.00802 -0.00828
|
|
70 9D+1 0.00000 0.00000 -0.00569 0.00000 0.00000
|
|
71 9D-1 -0.04182 0.03020 0.00000 0.01641 0.06022
|
|
72 9D+2 -0.02503 -0.00153 0.00000 0.02337 0.03814
|
|
73 9D-2 0.00000 0.00000 0.01056 0.00000 0.00000
|
|
74 3 H 1S 0.01218 0.02517 0.00000 -0.04699 0.01402
|
|
75 2S -0.03159 -0.04706 0.00000 0.00198 -0.07537
|
|
76 3S -2.14176 -0.48681 0.00000 -0.17629 -4.70232
|
|
77 4S -4.21375 0.09019 0.00000 -3.25189 -2.20267
|
|
78 5PX 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
79 5PY 0.00408 0.00174 0.00000 0.00024 0.00413
|
|
80 5PZ 0.00406 0.00085 0.00000 0.00022 0.00472
|
|
81 6PX 0.00000 0.00000 0.01380 0.00000 0.00000
|
|
82 6PY -0.04624 -0.01612 0.00000 0.01482 -0.12330
|
|
83 6PZ -0.04173 -0.01909 0.00000 0.02910 -0.11214
|
|
84 7PX 0.00000 0.00000 -0.23500 0.00000 0.00000
|
|
85 7PY -0.55592 -0.11660 0.00000 0.33154 -1.17214
|
|
86 7PZ -0.54938 -0.53614 0.00000 0.10048 -0.88580
|
|
87 8D 0 0.00015 0.00029 0.00000 0.00054 -0.00147
|
|
88 8D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
89 8D-1 -0.00106 0.00072 0.00000 0.00173 -0.00358
|
|
90 8D+2 0.00004 0.00026 0.00000 0.00015 0.00303
|
|
91 8D-2 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
92 9D 0 -0.00900 -0.02560 0.00000 -0.00802 -0.00828
|
|
93 9D+1 0.00000 0.00000 -0.00569 0.00000 0.00000
|
|
94 9D-1 -0.04182 -0.03020 0.00000 0.01641 -0.06022
|
|
95 9D+2 0.02503 -0.00153 0.00000 -0.02337 0.03814
|
|
96 9D-2 0.00000 0.00000 -0.01056 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.16520 0.16810 0.19653 0.19925 0.19935
|
|
1 1 P 1S 0.00000 -0.00337 -0.00072 0.00000 0.00000
|
|
2 2S 0.00000 -0.01925 -0.01266 0.00000 0.00000
|
|
3 3S 0.00000 -0.09093 -0.03966 0.00000 0.00000
|
|
4 4S 0.00000 0.01050 -0.01144 0.00000 0.00000
|
|
5 5S 0.00000 1.91763 0.86881 0.00000 0.00000
|
|
6 6S 0.00000 -1.51681 0.14146 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00601
|
|
8 7PY -0.12578 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.06254 -0.01147 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.06779
|
|
11 8PY 0.12089 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.02158 0.05630 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
14 9PY 0.09927 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.05184 0.00451 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.04276
|
|
17 10PY -2.77453 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.09952 -0.34632 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.02743
|
|
20 11PY -3.06382 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.22399 0.03445 0.00000 0.00000
|
|
22 12D 0 0.00000 0.02103 -0.10966 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.09289
|
|
24 12D-1 0.34034 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00723 -0.09636 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.11052 0.00000
|
|
27 13D 0 0.00000 0.02533 0.09724 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.10245
|
|
29 13D-1 0.06360 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.09186 0.03211 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.10279 0.00000
|
|
32 14D 0 0.00000 0.21983 0.98816 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.00794
|
|
34 14D-1 1.80617 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.66760 0.25966 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.97480 0.00000
|
|
37 15F 0 0.00000 0.00286 0.01460 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00503
|
|
39 15F-1 -0.01763 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.01235 0.01089 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00982 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00487
|
|
43 15F-3 -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.01892 -0.03832 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.04484
|
|
46 16F-1 -0.11698 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.00090 0.00756 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.01461 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01054
|
|
50 16F-3 0.08407 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.04520 0.04550 0.00523 0.00000 0.00000
|
|
52 2S -0.04867 0.05975 -0.02586 0.00000 0.00000
|
|
53 3S 4.38757 -0.34646 -0.48330 0.00000 0.00000
|
|
54 4S 4.20164 0.30975 -0.02393 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00625 -0.00610
|
|
56 5PY 0.00518 0.00364 -0.00615 0.00000 0.00000
|
|
57 5PZ 0.00053 0.00167 -0.00580 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.02257 -0.01845
|
|
59 6PY -0.09251 0.02088 -0.00435 0.00000 0.00000
|
|
60 6PZ 0.08158 -0.00865 -0.03651 0.00000 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.07926 -0.03835
|
|
62 7PY -0.83910 0.38550 0.11628 0.00000 0.00000
|
|
63 7PZ 1.14283 -0.30144 -0.15324 0.00000 0.00000
|
|
64 8D 0 0.00095 0.00196 -0.00251 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00342 0.00119
|
|
66 8D-1 -0.00306 0.00059 0.00170 0.00000 0.00000
|
|
67 8D+2 -0.00198 -0.00147 -0.00177 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00095 0.00384
|
|
69 9D 0 0.02708 -0.00846 -0.04933 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.01988 -0.03866
|
|
71 9D-1 -0.05849 0.04289 0.00132 0.00000 0.00000
|
|
72 9D+2 -0.01603 0.03431 -0.01272 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 -0.03801 0.00556
|
|
74 3 H 1S 0.04520 0.04550 0.00523 0.00000 0.00000
|
|
75 2S 0.04867 0.05975 -0.02586 0.00000 0.00000
|
|
76 3S -4.38757 -0.34646 -0.48330 0.00000 0.00000
|
|
77 4S -4.20164 0.30975 -0.02393 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 -0.00625 -0.00610
|
|
79 5PY 0.00518 -0.00364 0.00615 0.00000 0.00000
|
|
80 5PZ -0.00053 0.00167 -0.00580 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 -0.02257 -0.01845
|
|
82 6PY -0.09251 -0.02088 0.00435 0.00000 0.00000
|
|
83 6PZ -0.08158 -0.00865 -0.03651 0.00000 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 -0.07926 -0.03835
|
|
85 7PY -0.83910 -0.38550 -0.11628 0.00000 0.00000
|
|
86 7PZ -1.14283 -0.30144 -0.15324 0.00000 0.00000
|
|
87 8D 0 -0.00095 0.00196 -0.00251 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 -0.00342 0.00119
|
|
89 8D-1 -0.00306 -0.00059 -0.00170 0.00000 0.00000
|
|
90 8D+2 0.00198 -0.00147 -0.00177 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00095 -0.00384
|
|
92 9D 0 -0.02708 -0.00846 -0.04933 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 -0.01988 -0.03866
|
|
94 9D-1 -0.05849 -0.04289 -0.00132 0.00000 0.00000
|
|
95 9D+2 0.01603 0.03431 -0.01272 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 -0.03801 -0.00556
|
|
21 22 23 24 25
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.27928 0.30237 0.31470 0.31746 0.33183
|
|
1 1 P 1S 0.00000 -0.00170 0.00000 0.01022 0.00000
|
|
2 2S 0.00000 -0.06353 0.00000 -0.05587 0.00000
|
|
3 3S 0.00000 -0.17625 0.00000 0.05895 0.00000
|
|
4 4S 0.00000 -0.04621 0.00000 -0.01722 0.00000
|
|
5 5S 0.00000 -3.93106 0.00000 5.66520 0.00000
|
|
6 6S 0.00000 3.96102 0.00000 -0.21594 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.01597 0.00000 0.06082 0.00000 0.00000
|
|
9 7PZ 0.00000 0.07392 0.00000 -0.04584 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.40624 0.00000 0.09716 0.00000 0.00000
|
|
12 8PZ 0.00000 0.17962 0.00000 -0.05271 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.02307 0.00000 -0.04339 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.06331 0.00000 0.03735 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -5.71829 0.00000 -4.67302 0.00000 0.00000
|
|
18 10PZ 0.00000 0.31785 0.00000 0.32022 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.37361 0.00000 -1.46446 0.00000 0.00000
|
|
21 11PZ 0.00000 -1.20899 0.00000 1.02319 0.00000
|
|
22 12D 0 0.00000 -0.12758 0.00000 -0.39711 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.52278 0.00000 0.47529 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.01008 0.00000 -0.32090 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.34465
|
|
27 13D 0 0.00000 0.02144 0.00000 0.01518 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.07841 0.00000 -0.04777 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.02343 0.00000 0.04233 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.01992
|
|
32 14D 0 0.00000 0.01477 0.00000 -2.72907 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.86439 0.00000 3.59363 0.00000 0.00000
|
|
35 14D+2 0.00000 -1.49437 0.00000 -1.57983 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -2.14004
|
|
37 15F 0 0.00000 -0.00934 0.00000 -0.01365 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.04377 0.00000 0.01248 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.03542 0.00000 0.01819 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.01658
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.02540 0.00000 -0.00040 0.00000 0.00000
|
|
44 16F 0 0.00000 0.13469 0.00000 0.50220 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.05840 0.00000 -0.59916 0.00000 0.00000
|
|
47 16F+2 0.00000 0.26740 0.00000 0.18319 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.48875
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.02726 0.00000 0.05407 0.00000 0.00000
|
|
51 2 H 1S 0.05361 -0.01664 0.02704 -0.02563 0.00000
|
|
52 2S 0.27979 -0.07089 0.46089 -0.23312 0.00000
|
|
53 3S 7.63381 -0.47047 6.86646 -2.37912 0.00000
|
|
54 4S 1.10533 -0.55771 1.55781 -0.01965 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00125
|
|
56 5PY 0.00314 -0.00514 0.00503 0.00109 0.00000
|
|
57 5PZ -0.00813 0.00560 -0.00827 0.00490 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.06788
|
|
59 6PY -0.17149 -0.04671 -0.11455 -0.02702 0.00000
|
|
60 6PZ 0.17368 -0.00377 0.05966 -0.15045 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 2.64569
|
|
62 7PY -3.15832 -1.63013 -1.08974 -0.79575 0.00000
|
|
63 7PZ 2.16024 0.77712 -0.40361 -3.11497 0.00000
|
|
64 8D 0 0.00157 0.00278 0.00846 0.00706 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01129
|
|
66 8D-1 -0.00300 0.00553 -0.00412 -0.00051 0.00000
|
|
67 8D+2 0.00519 0.00111 -0.00008 0.00258 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00985
|
|
69 9D 0 -0.00008 -0.03025 -0.17061 -0.24767 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.22726
|
|
71 9D-1 -0.19287 -0.18623 0.07664 0.12393 0.00000
|
|
72 9D+2 -0.18054 -0.10441 0.02757 -0.09206 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.19689
|
|
74 3 H 1S -0.05361 -0.01664 -0.02704 -0.02563 0.00000
|
|
75 2S -0.27979 -0.07089 -0.46089 -0.23312 0.00000
|
|
76 3S -7.63381 -0.47047 -6.86646 -2.37912 0.00000
|
|
77 4S -1.10533 -0.55771 -1.55781 -0.01965 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00125
|
|
79 5PY 0.00314 0.00514 0.00503 -0.00109 0.00000
|
|
80 5PZ 0.00813 0.00560 0.00827 0.00490 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 -0.06788
|
|
82 6PY -0.17149 0.04671 -0.11455 0.02702 0.00000
|
|
83 6PZ -0.17368 -0.00377 -0.05966 -0.15045 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 -2.64569
|
|
85 7PY -3.15832 1.63013 -1.08974 0.79575 0.00000
|
|
86 7PZ -2.16024 0.77712 0.40361 -3.11497 0.00000
|
|
87 8D 0 -0.00157 0.00278 -0.00846 0.00706 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.01129
|
|
89 8D-1 -0.00300 -0.00553 -0.00412 0.00051 0.00000
|
|
90 8D+2 -0.00519 0.00111 0.00008 0.00258 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00985
|
|
92 9D 0 0.00008 -0.03025 0.17061 -0.24767 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 -0.22726
|
|
94 9D-1 -0.19287 0.18623 0.07664 -0.12393 0.00000
|
|
95 9D+2 0.18054 -0.10441 -0.02757 -0.09206 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 -0.19689
|
|
26 27 28 29 30
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.33344 0.35603 0.35943 0.51118 0.51822
|
|
1 1 P 1S 0.00000 0.00000 0.02579 0.00000 0.01428
|
|
2 2S 0.00000 0.00000 -0.18940 0.00000 0.06396
|
|
3 3S 0.00000 0.00000 0.03723 0.00000 0.39255
|
|
4 4S 0.00000 0.00000 -0.10730 0.00000 0.00129
|
|
5 5S 0.00000 0.00000 14.89135 0.00000 8.25312
|
|
6 6S 0.00000 0.00000 7.47923 0.00000 3.33487
|
|
7 7PX -0.05025 0.00000 0.00000 0.13957 0.00000
|
|
8 7PY 0.00000 0.07792 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.05704 0.00000 0.02486
|
|
10 8PX 0.26738 0.00000 0.00000 -1.13769 0.00000
|
|
11 8PY 0.00000 -0.33299 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.64036 0.00000 -0.92428
|
|
13 9PX 0.02888 0.00000 0.00000 -0.03482 0.00000
|
|
14 9PY 0.00000 -0.04904 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.02766 0.00000 0.01878
|
|
16 10PX 3.31131 0.00000 0.00000 3.14421 0.00000
|
|
17 10PY 0.00000 -8.88335 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -9.04806 0.00000 -1.50231
|
|
19 11PX 0.73853 0.00000 0.00000 -0.51215 0.00000
|
|
20 11PY 0.00000 -2.30159 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.96624 0.00000 -0.49888
|
|
22 12D 0 0.00000 0.00000 0.33592 0.00000 -0.01293
|
|
23 12D+1 -0.32961 0.00000 0.00000 -0.20753 0.00000
|
|
24 12D-1 0.00000 0.48531 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.12651 0.00000 -0.75862
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.03229 0.00000 0.06214
|
|
28 13D+1 0.01836 0.00000 0.00000 0.03795 0.00000
|
|
29 13D-1 0.00000 -0.05917 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.02339 0.00000 -0.06946
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 1.89869 0.00000 -1.05099
|
|
33 14D+1 -2.22060 0.00000 0.00000 -0.76171 0.00000
|
|
34 14D-1 0.00000 3.25728 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.84990 0.00000 -0.34825
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.01849 0.00000 0.04723
|
|
38 15F+1 -0.01456 0.00000 0.00000 0.03053 0.00000
|
|
39 15F-1 0.00000 -0.01119 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.04827 0.00000 0.02922
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.01504 0.00000 0.00000 -0.03942 0.00000
|
|
43 15F-3 0.00000 0.00166 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.14300 0.00000 0.08731
|
|
45 16F+1 0.27067 0.00000 0.00000 0.01661 0.00000
|
|
46 16F-1 0.00000 -0.01381 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.09556 0.00000 0.23304
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.28151 0.00000 0.00000 0.01212 0.00000
|
|
50 16F-3 0.00000 0.24359 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.03180 -0.04353 0.00000 0.04366
|
|
52 2S 0.00000 0.34279 -0.38652 0.00000 0.50333
|
|
53 3S 0.00000 8.94024 -10.75509 0.00000 -5.80122
|
|
54 4S 0.00000 2.47192 -1.47343 0.00000 -0.75040
|
|
55 5PX -0.00297 0.00000 0.00000 0.01445 0.00000
|
|
56 5PY 0.00000 0.00872 -0.02281 0.00000 -0.01022
|
|
57 5PZ 0.00000 -0.00652 0.01583 0.00000 0.02538
|
|
58 6PX -0.04077 0.00000 0.00000 -0.14599 0.00000
|
|
59 6PY 0.00000 -0.12013 0.25786 0.00000 0.07839
|
|
60 6PZ 0.00000 0.12210 -0.17916 0.00000 -0.23059
|
|
61 7PX -2.83206 0.00000 0.00000 -0.96600 0.00000
|
|
62 7PY 0.00000 0.31318 3.30058 0.00000 1.03687
|
|
63 7PZ 0.00000 3.03419 -1.53923 0.00000 -2.46977
|
|
64 8D 0 0.00000 -0.01261 -0.00448 0.00000 -0.00067
|
|
65 8D+1 0.00864 0.00000 0.00000 0.00599 0.00000
|
|
66 8D-1 0.00000 -0.00046 0.00336 0.00000 0.00195
|
|
67 8D+2 0.00000 -0.01124 0.00160 0.00000 0.00652
|
|
68 8D-2 -0.01144 0.00000 0.00000 -0.00675 0.00000
|
|
69 9D 0 0.00000 0.23766 0.04085 0.00000 -0.18081
|
|
70 9D+1 -0.17055 0.00000 0.00000 -0.14162 0.00000
|
|
71 9D-1 0.00000 -0.06395 0.18170 0.00000 0.23665
|
|
72 9D+2 0.00000 0.16547 0.16964 0.00000 -0.02765
|
|
73 9D-2 0.23281 0.00000 0.00000 0.18100 0.00000
|
|
74 3 H 1S 0.00000 -0.03180 -0.04353 0.00000 0.04366
|
|
75 2S 0.00000 -0.34279 -0.38652 0.00000 0.50333
|
|
76 3S 0.00000 -8.94024 -10.75509 0.00000 -5.80122
|
|
77 4S 0.00000 -2.47192 -1.47343 0.00000 -0.75040
|
|
78 5PX -0.00297 0.00000 0.00000 0.01445 0.00000
|
|
79 5PY 0.00000 0.00872 0.02281 0.00000 0.01022
|
|
80 5PZ 0.00000 0.00652 0.01583 0.00000 0.02538
|
|
81 6PX -0.04077 0.00000 0.00000 -0.14599 0.00000
|
|
82 6PY 0.00000 -0.12013 -0.25786 0.00000 -0.07839
|
|
83 6PZ 0.00000 -0.12210 -0.17916 0.00000 -0.23059
|
|
84 7PX -2.83206 0.00000 0.00000 -0.96600 0.00000
|
|
85 7PY 0.00000 0.31318 -3.30058 0.00000 -1.03687
|
|
86 7PZ 0.00000 -3.03419 -1.53923 0.00000 -2.46977
|
|
87 8D 0 0.00000 0.01261 -0.00448 0.00000 -0.00067
|
|
88 8D+1 0.00864 0.00000 0.00000 0.00599 0.00000
|
|
89 8D-1 0.00000 -0.00046 -0.00336 0.00000 -0.00195
|
|
90 8D+2 0.00000 0.01124 0.00160 0.00000 0.00652
|
|
91 8D-2 0.01144 0.00000 0.00000 0.00675 0.00000
|
|
92 9D 0 0.00000 -0.23766 0.04085 0.00000 -0.18081
|
|
93 9D+1 -0.17055 0.00000 0.00000 -0.14162 0.00000
|
|
94 9D-1 0.00000 -0.06395 -0.18170 0.00000 -0.23665
|
|
95 9D+2 0.00000 -0.16547 0.16964 0.00000 -0.02765
|
|
96 9D-2 -0.23281 0.00000 0.00000 -0.18100 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.53723 0.55051 0.56166 0.56796 0.57291
|
|
1 1 P 1S 0.00000 -0.01225 0.00000 -0.01189 0.00000
|
|
2 2S 0.00000 0.06264 0.00000 0.02066 0.00000
|
|
3 3S 0.00000 -0.05952 0.00000 -0.15832 0.00000
|
|
4 4S 0.00000 0.14799 0.00000 0.05215 0.00000
|
|
5 5S 0.00000 -2.80604 0.00000 -1.13848 0.00000
|
|
6 6S 0.00000 -3.68317 0.00000 -2.34075 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02956
|
|
8 7PY 0.10320 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.09157 0.00000 0.07826 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00420
|
|
11 8PY -1.35428 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.82481 0.00000 -0.41093 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.03306
|
|
14 9PY -0.05401 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.04326 0.00000 -0.05860 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.89437
|
|
17 10PY -0.97877 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 3.92881 0.00000 3.16235 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.04129
|
|
20 11PY -1.17588 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.25106 0.00000 0.28009 0.00000
|
|
22 12D 0 0.00000 0.25108 0.00000 -1.49033 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 1.29757
|
|
24 12D-1 -0.11992 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 1.02205 0.00000 -0.19352 0.00000
|
|
26 12D-2 0.00000 0.00000 1.33507 0.00000 0.00000
|
|
27 13D 0 0.00000 0.05778 0.00000 -0.08415 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.12494
|
|
29 13D-1 0.10656 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.06237 0.00000 -0.00089 0.00000
|
|
31 13D-2 0.00000 0.00000 0.12395 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.76125 0.00000 -0.28515 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.47795
|
|
34 14D-1 0.05245 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.10488 0.00000 -0.00093 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.48429 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.01800 0.00000 0.07104 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.02713
|
|
39 15F-1 0.00330 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.07212 0.00000 -0.00987 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.05217 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.03137
|
|
43 15F-3 -0.04383 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.20641 0.00000 0.03059 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02951
|
|
46 16F-1 0.21298 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.25509 0.00000 0.02012 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.15687 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.07150
|
|
50 16F-3 0.09591 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.01499 -0.04819 0.00000 -0.02388 0.00000
|
|
52 2S -0.92788 0.32715 0.00000 0.12392 0.00000
|
|
53 3S 5.92131 3.42138 0.00000 1.89846 0.00000
|
|
54 4S 1.77785 0.56078 0.00000 0.37233 0.00000
|
|
55 5PX 0.00000 0.00000 0.00665 0.00000 -0.00554
|
|
56 5PY 0.02451 0.00761 0.00000 0.01321 0.00000
|
|
57 5PZ -0.01392 -0.00501 0.00000 0.00480 0.00000
|
|
58 6PX 0.00000 0.00000 0.01133 0.00000 -0.01257
|
|
59 6PY -0.07383 -0.19248 0.00000 -0.12021 0.00000
|
|
60 6PZ 0.02161 0.09087 0.00000 0.01439 0.00000
|
|
61 7PX 0.00000 0.00000 -0.54799 0.00000 0.55405
|
|
62 7PY -2.79688 -0.22983 0.00000 -0.75360 0.00000
|
|
63 7PZ 1.62777 0.11814 0.00000 -0.63139 0.00000
|
|
64 8D 0 0.00598 0.00652 0.00000 0.00082 0.00000
|
|
65 8D+1 0.00000 0.00000 -0.00404 0.00000 -0.00565
|
|
66 8D-1 0.00183 -0.00887 0.00000 -0.00148 0.00000
|
|
67 8D+2 0.00893 -0.00595 0.00000 -0.00689 0.00000
|
|
68 8D-2 0.00000 0.00000 -0.00495 0.00000 -0.00464
|
|
69 9D 0 -0.02684 0.02891 0.00000 -0.28301 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.10507 0.00000 0.19284
|
|
71 9D-1 -0.26762 0.12694 0.00000 0.05325 0.00000
|
|
72 9D+2 -0.31850 0.09217 0.00000 -0.09258 0.00000
|
|
73 9D-2 0.00000 0.00000 0.19448 0.00000 -0.08199
|
|
74 3 H 1S -0.01499 -0.04819 0.00000 -0.02388 0.00000
|
|
75 2S 0.92788 0.32715 0.00000 0.12392 0.00000
|
|
76 3S -5.92131 3.42138 0.00000 1.89846 0.00000
|
|
77 4S -1.77785 0.56078 0.00000 0.37233 0.00000
|
|
78 5PX 0.00000 0.00000 -0.00665 0.00000 -0.00554
|
|
79 5PY 0.02451 -0.00761 0.00000 -0.01321 0.00000
|
|
80 5PZ 0.01392 -0.00501 0.00000 0.00480 0.00000
|
|
81 6PX 0.00000 0.00000 -0.01133 0.00000 -0.01257
|
|
82 6PY -0.07383 0.19248 0.00000 0.12021 0.00000
|
|
83 6PZ -0.02161 0.09087 0.00000 0.01439 0.00000
|
|
84 7PX 0.00000 0.00000 0.54799 0.00000 0.55405
|
|
85 7PY -2.79688 0.22983 0.00000 0.75360 0.00000
|
|
86 7PZ -1.62777 0.11814 0.00000 -0.63139 0.00000
|
|
87 8D 0 -0.00598 0.00652 0.00000 0.00082 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00404 0.00000 -0.00565
|
|
89 8D-1 0.00183 0.00887 0.00000 0.00148 0.00000
|
|
90 8D+2 -0.00893 -0.00595 0.00000 -0.00689 0.00000
|
|
91 8D-2 0.00000 0.00000 -0.00495 0.00000 0.00464
|
|
92 9D 0 0.02684 0.02891 0.00000 -0.28301 0.00000
|
|
93 9D+1 0.00000 0.00000 0.10507 0.00000 0.19284
|
|
94 9D-1 -0.26762 -0.12694 0.00000 -0.05325 0.00000
|
|
95 9D+2 0.31850 0.09217 0.00000 -0.09258 0.00000
|
|
96 9D-2 0.00000 0.00000 0.19448 0.00000 0.08199
|
|
36 37 38 39 40
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.64599 0.69375 0.69581 0.73761 0.75351
|
|
1 1 P 1S 0.00000 0.00000 -0.00476 0.00000 -0.01774
|
|
2 2S 0.00000 0.00000 -0.11332 0.00000 -0.01583
|
|
3 3S 0.00000 0.00000 -0.34825 0.00000 -0.36230
|
|
4 4S 0.00000 0.00000 -0.12891 0.00000 -0.09326
|
|
5 5S 0.00000 0.00000 -2.21468 0.00000 4.28219
|
|
6 6S 0.00000 0.00000 3.34065 0.00000 -0.29211
|
|
7 7PX -0.00281 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.06165 0.00000 -0.00253 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.03032 0.00000 0.01029
|
|
10 8PX -0.00142 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.68240 0.00000 0.29328 0.00000
|
|
12 8PZ 0.00000 0.00000 0.81631 0.00000 -0.27777
|
|
13 9PX 0.00368 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.06206 0.00000 0.02364 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02061 0.00000 -0.00273
|
|
16 10PX -0.14750 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -6.54427 0.00000 -2.64879 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.29325 0.00000 1.67696
|
|
19 11PX -0.02001 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.25470 0.00000 -0.43740 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.75322 0.00000 0.36072
|
|
22 12D 0 0.00000 0.00000 -0.24986 0.00000 -0.73382
|
|
23 12D+1 0.10962 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 1.45262 0.00000 0.49988 0.00000
|
|
25 12D+2 0.00000 0.00000 0.30485 0.00000 -0.40489
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.03920 0.00000 0.05960
|
|
28 13D+1 0.01627 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.19855 0.00000 -0.11142 0.00000
|
|
30 13D+2 0.00000 0.00000 0.13276 0.00000 0.02619
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.40826 0.00000 -2.14772
|
|
33 14D+1 0.03365 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.61465 0.00000 1.96947 0.00000
|
|
35 14D+2 0.00000 0.00000 -1.18486 0.00000 -1.22120
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.01528 0.00000 -0.01715
|
|
38 15F+1 -0.09533 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.13329 0.00000 0.00125 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.07637 0.00000 0.09491
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.06774 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.12402 0.00000 0.02627 0.00000
|
|
44 16F 0 0.00000 0.00000 0.20927 0.00000 1.45041
|
|
45 16F+1 0.82225 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.14419 0.00000 -1.70658 0.00000
|
|
47 16F+2 0.00000 0.00000 1.26294 0.00000 -0.10165
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.64611 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.81357 0.00000 -0.34305 0.00000
|
|
51 2 H 1S 0.00000 -0.03614 0.05805 -0.05091 0.03272
|
|
52 2S 0.00000 -0.13544 -0.22361 0.38992 0.28150
|
|
53 3S 0.00000 10.01096 -0.86863 4.78974 -1.94076
|
|
54 4S 0.00000 0.38951 -0.46580 0.51520 0.04754
|
|
55 5PX -0.00053 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.02537 0.00701 0.01841 0.01519
|
|
57 5PZ 0.00000 -0.02114 0.00568 0.01450 0.02696
|
|
58 6PX -0.00345 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 -0.33261 -0.04876 -0.20082 -0.07636
|
|
60 6PZ 0.00000 0.31652 -0.05838 0.02746 -0.29185
|
|
61 7PX 0.10939 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -3.26345 -1.02186 -1.45401 -0.94152
|
|
63 7PZ 0.00000 2.41547 0.76834 -0.77512 -2.41961
|
|
64 8D 0 0.00000 0.00449 0.00569 0.01738 0.00942
|
|
65 8D+1 0.00340 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.02129 -0.00381 -0.00393 0.01206
|
|
67 8D+2 0.00000 -0.00543 -0.00244 0.01023 0.00060
|
|
68 8D-2 0.00428 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.05372 -0.05142 -0.40225 -0.43842
|
|
70 9D+1 0.00511 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.32603 -0.30932 0.15973 0.01209
|
|
72 9D+2 0.00000 -0.21847 -0.14567 -0.05137 -0.15111
|
|
73 9D-2 -0.02497 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.03614 0.05805 0.05091 0.03272
|
|
75 2S 0.00000 0.13544 -0.22361 -0.38992 0.28150
|
|
76 3S 0.00000 -10.01096 -0.86863 -4.78974 -1.94076
|
|
77 4S 0.00000 -0.38951 -0.46580 -0.51520 0.04754
|
|
78 5PX -0.00053 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.02537 -0.00701 0.01841 -0.01519
|
|
80 5PZ 0.00000 0.02114 0.00568 -0.01450 0.02696
|
|
81 6PX -0.00345 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 -0.33261 0.04876 -0.20082 0.07636
|
|
83 6PZ 0.00000 -0.31652 -0.05838 -0.02746 -0.29185
|
|
84 7PX 0.10939 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -3.26345 1.02186 -1.45401 0.94152
|
|
86 7PZ 0.00000 -2.41547 0.76834 0.77512 -2.41961
|
|
87 8D 0 0.00000 -0.00449 0.00569 -0.01738 0.00942
|
|
88 8D+1 0.00340 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.02129 0.00381 -0.00393 -0.01206
|
|
90 8D+2 0.00000 0.00543 -0.00244 -0.01023 0.00060
|
|
91 8D-2 -0.00428 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.05372 -0.05142 0.40225 -0.43842
|
|
93 9D+1 0.00511 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.32603 0.30932 0.15973 -0.01209
|
|
95 9D+2 0.00000 0.21847 -0.14567 0.05137 -0.15111
|
|
96 9D-2 0.02497 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.75561 0.76263 0.76573 0.86488 0.94407
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.05175 -0.03732
|
|
2 2S 0.00000 0.00000 0.00000 -0.03196 0.06153
|
|
3 3S 0.00000 0.00000 0.00000 -1.04811 -0.57968
|
|
4 4S 0.00000 0.00000 0.00000 -0.36959 -0.25873
|
|
5 5S 0.00000 0.00000 0.00000 15.24140 18.35495
|
|
6 6S 0.00000 0.00000 0.00000 4.28360 2.97580
|
|
7 7PX 0.03917 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.12524 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.13483 -0.07682
|
|
10 8PX -0.08343 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.17166 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.50897 -1.03916
|
|
13 9PX -0.04353 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.14193 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.16585 0.07173
|
|
16 10PX 3.47573 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -15.74175 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -7.95131 -6.58502
|
|
19 11PX 0.30776 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -1.55542 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.69705 -0.02426
|
|
22 12D 0 0.00000 0.00000 0.00000 0.71200 0.00934
|
|
23 12D+1 -0.48838 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 2.16623 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.18819 -0.87897
|
|
26 12D-2 0.00000 -0.55613 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.02847 0.09963
|
|
28 13D+1 0.04095 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.04490 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.05568 -0.11160
|
|
31 13D-2 0.00000 0.05627 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 1.68222 -0.05146
|
|
33 14D+1 -1.64977 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 4.68120 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.40177 -1.02427
|
|
36 14D-2 0.00000 -1.61936 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.02408 0.05353
|
|
38 15F+1 -0.03673 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.15364 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.17399 0.10980
|
|
41 15F-2 0.00000 -0.02139 0.00000 0.00000 0.00000
|
|
42 15F+3 0.04519 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.01872 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.95562 0.63097
|
|
45 16F+1 0.94611 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.53788 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.52905 0.78263
|
|
48 16F-2 0.00000 1.72577 0.00000 0.00000 0.00000
|
|
49 16F+3 -1.26872 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 1.04507 0.00000 0.00000
|
|
51 2 H 1S 0.00000 0.00000 -0.10125 0.09496 0.06591
|
|
52 2S 0.00000 0.00000 0.65199 0.66597 -0.99799
|
|
53 3S 0.00000 0.00000 17.91036 -9.89221 -9.90175
|
|
54 4S 0.00000 0.00000 1.89156 -0.70761 -0.56064
|
|
55 5PX 0.02678 -0.03184 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 0.01490 -0.04337 -0.01596
|
|
57 5PZ 0.00000 0.00000 -0.03130 0.00907 0.03454
|
|
58 6PX -0.19180 0.22115 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 0.00000 -0.43211 0.66725 0.27464
|
|
60 6PZ 0.00000 0.00000 0.52911 -0.29910 -0.47540
|
|
61 7PX -2.26927 2.19347 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 0.00000 -2.15831 2.98959 2.23928
|
|
63 7PZ 0.00000 0.00000 3.68923 -1.03323 -2.95231
|
|
64 8D 0 0.00000 0.00000 -0.00119 -0.00424 -0.00418
|
|
65 8D+1 0.01233 -0.01361 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 -0.01780 0.02769 -0.00886
|
|
67 8D+2 0.00000 0.00000 -0.01722 0.00571 0.00544
|
|
68 8D-2 -0.00980 0.01427 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.09139 0.13680 -0.29176
|
|
70 9D+1 -0.27864 0.37136 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00000 -0.13081 0.12641 0.94583
|
|
72 9D+2 0.00000 0.00000 0.11207 0.46113 0.16396
|
|
73 9D-2 0.28731 -0.33654 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00000 0.10125 0.09496 0.06591
|
|
75 2S 0.00000 0.00000 -0.65199 0.66597 -0.99799
|
|
76 3S 0.00000 0.00000 -17.91036 -9.89221 -9.90175
|
|
77 4S 0.00000 0.00000 -1.89156 -0.70761 -0.56064
|
|
78 5PX 0.02678 0.03184 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00000 0.01490 0.04337 0.01596
|
|
80 5PZ 0.00000 0.00000 0.03130 0.00907 0.03454
|
|
81 6PX -0.19180 -0.22115 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 0.00000 -0.43211 -0.66725 -0.27464
|
|
83 6PZ 0.00000 0.00000 -0.52911 -0.29910 -0.47540
|
|
84 7PX -2.26927 -2.19347 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 -2.15831 -2.98959 -2.23928
|
|
86 7PZ 0.00000 0.00000 -3.68923 -1.03323 -2.95231
|
|
87 8D 0 0.00000 0.00000 0.00119 -0.00424 -0.00418
|
|
88 8D+1 0.01233 0.01361 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 -0.01780 -0.02769 0.00886
|
|
90 8D+2 0.00000 0.00000 0.01722 0.00571 0.00544
|
|
91 8D-2 0.00980 0.01427 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 -0.09139 0.13680 -0.29176
|
|
93 9D+1 -0.27864 -0.37136 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 -0.13081 -0.12641 -0.94583
|
|
95 9D+2 0.00000 0.00000 -0.11207 0.46113 0.16396
|
|
96 9D-2 -0.28731 -0.33654 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(B2)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.96140 0.99797 1.01206 1.01329 1.02086
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00646
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01829
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.15469
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.01976
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.48039
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.12643
|
|
7 7PX 0.00000 0.00000 0.00000 0.02193 0.00000
|
|
8 7PY 0.01230 0.03580 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00838
|
|
10 8PX 0.00000 0.00000 0.00000 0.72579 0.00000
|
|
11 8PY -0.53340 0.77402 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.40638
|
|
13 9PX 0.00000 0.00000 0.00000 -0.06526 0.00000
|
|
14 9PY -0.02356 -0.06829 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01330
|
|
16 10PX 0.00000 0.00000 0.00000 1.54729 0.00000
|
|
17 10PY -0.12763 3.21287 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.63913
|
|
19 11PX 0.00000 0.00000 0.00000 0.19044 0.00000
|
|
20 11PY 0.35111 0.63166 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.03743
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.65948
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.99930 0.00000
|
|
24 12D-1 0.99208 -0.32394 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.76899
|
|
26 12D-2 0.00000 0.00000 -0.92862 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.01503
|
|
28 13D+1 0.00000 0.00000 0.00000 0.05689 0.00000
|
|
29 13D-1 0.14099 -0.02943 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.05712
|
|
31 13D-2 0.00000 0.00000 0.06295 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.30565
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.73897 0.00000
|
|
34 14D-1 -0.05811 -0.86434 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.20013
|
|
36 14D-2 0.00000 0.00000 -0.49759 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00659
|
|
38 15F+1 0.00000 0.00000 0.00000 0.03971 0.00000
|
|
39 15F-1 -0.07082 -0.13671 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00220
|
|
41 15F-2 0.00000 0.00000 0.14806 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.10807 0.00000
|
|
43 15F-3 -0.05006 -0.06894 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.73229
|
|
45 16F+1 0.00000 0.00000 0.00000 0.86654 0.00000
|
|
46 16F-1 -0.65187 0.51126 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.72406
|
|
48 16F-2 0.00000 0.00000 -0.16315 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.60737 0.00000
|
|
50 16F-3 0.61935 -0.38090 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.01718 0.01925 0.00000 0.00000 -0.01254
|
|
52 2S 1.47351 -0.53493 0.00000 0.00000 1.02393
|
|
53 3S 0.42701 -2.26363 0.00000 0.00000 -0.21709
|
|
54 4S -0.02838 -0.63310 0.00000 0.00000 -0.02532
|
|
55 5PX 0.00000 0.00000 0.00399 -0.00162 0.00000
|
|
56 5PY 0.00790 -0.00522 0.00000 0.00000 0.00386
|
|
57 5PZ -0.00447 -0.00401 0.00000 0.00000 0.00618
|
|
58 6PX 0.00000 0.00000 -0.13125 0.11488 0.00000
|
|
59 6PY -0.00790 0.21564 0.00000 0.00000 -0.09973
|
|
60 6PZ 0.12625 0.18954 0.00000 0.00000 -0.04153
|
|
61 7PX 0.00000 0.00000 0.97316 -1.22546 0.00000
|
|
62 7PY -0.99020 -0.68845 0.00000 0.00000 -0.02256
|
|
63 7PZ -0.19614 -1.36257 0.00000 0.00000 -0.24101
|
|
64 8D 0 0.00459 0.04387 0.00000 0.00000 -0.02387
|
|
65 8D+1 0.00000 0.00000 -0.04578 -0.01143 0.00000
|
|
66 8D-1 -0.00111 -0.00206 0.00000 0.00000 -0.02068
|
|
67 8D+2 0.02898 0.00330 0.00000 0.00000 0.03562
|
|
68 8D-2 0.00000 0.00000 -0.00820 -0.04352 0.00000
|
|
69 9D 0 -0.11771 -1.05440 0.00000 0.00000 0.40367
|
|
70 9D+1 0.00000 0.00000 1.09505 0.06972 0.00000
|
|
71 9D-1 -0.28434 0.12133 0.00000 0.00000 0.32153
|
|
72 9D+2 -0.79618 -0.23881 0.00000 0.00000 -0.82637
|
|
73 9D-2 0.00000 0.00000 -0.10318 1.18470 0.00000
|
|
74 3 H 1S 0.01718 -0.01925 0.00000 0.00000 -0.01254
|
|
75 2S -1.47351 0.53493 0.00000 0.00000 1.02393
|
|
76 3S -0.42701 2.26363 0.00000 0.00000 -0.21709
|
|
77 4S 0.02838 0.63310 0.00000 0.00000 -0.02532
|
|
78 5PX 0.00000 0.00000 -0.00399 -0.00162 0.00000
|
|
79 5PY 0.00790 -0.00522 0.00000 0.00000 -0.00386
|
|
80 5PZ 0.00447 0.00401 0.00000 0.00000 0.00618
|
|
81 6PX 0.00000 0.00000 0.13125 0.11488 0.00000
|
|
82 6PY -0.00790 0.21564 0.00000 0.00000 0.09973
|
|
83 6PZ -0.12625 -0.18954 0.00000 0.00000 -0.04153
|
|
84 7PX 0.00000 0.00000 -0.97316 -1.22546 0.00000
|
|
85 7PY -0.99020 -0.68845 0.00000 0.00000 0.02256
|
|
86 7PZ 0.19614 1.36257 0.00000 0.00000 -0.24101
|
|
87 8D 0 -0.00459 -0.04387 0.00000 0.00000 -0.02387
|
|
88 8D+1 0.00000 0.00000 0.04578 -0.01143 0.00000
|
|
89 8D-1 -0.00111 -0.00206 0.00000 0.00000 0.02068
|
|
90 8D+2 -0.02898 -0.00330 0.00000 0.00000 0.03562
|
|
91 8D-2 0.00000 0.00000 -0.00820 0.04352 0.00000
|
|
92 9D 0 0.11771 1.05440 0.00000 0.00000 0.40367
|
|
93 9D+1 0.00000 0.00000 -1.09505 0.06972 0.00000
|
|
94 9D-1 -0.28434 0.12133 0.00000 0.00000 -0.32153
|
|
95 9D+2 0.79618 0.23881 0.00000 0.00000 -0.82637
|
|
96 9D-2 0.00000 0.00000 -0.10318 -1.18470 0.00000
|
|
51 52 53 54 55
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.07648 1.08736 1.12195 1.21549 1.23858
|
|
1 1 P 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01141 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.03260 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.06017 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.69134 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.11247 0.00000 0.00000
|
|
7 7PX 0.00000 0.01453 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.13450 -0.10336
|
|
9 7PZ 0.00000 0.00000 -0.00917 0.00000 0.00000
|
|
10 8PX 0.00000 0.88748 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -1.08839 0.01956
|
|
12 8PZ 0.00000 0.00000 -0.92779 0.00000 0.00000
|
|
13 9PX 0.00000 -0.05533 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.09761 0.06808
|
|
15 9PZ 0.00000 0.00000 0.04735 0.00000 0.00000
|
|
16 10PX 0.00000 1.24297 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 3.02077 0.64937
|
|
18 10PZ 0.00000 0.00000 -1.06864 0.00000 0.00000
|
|
19 11PX 0.00000 0.15867 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.17906 -0.05344
|
|
21 11PZ 0.00000 0.00000 -0.15755 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 1.36795 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.20867 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.80703 -2.09481
|
|
25 12D+2 0.00000 0.00000 1.01422 0.00000 0.00000
|
|
26 12D-2 0.28052 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.20821 0.00000 0.00000
|
|
28 13D+1 0.00000 0.12515 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.02457 -0.13750
|
|
30 13D+2 0.00000 0.00000 -0.11828 0.00000 0.00000
|
|
31 13D-2 -0.12799 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.46449 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.21677 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -1.00280 -1.02486
|
|
35 14D+2 0.00000 0.00000 0.25598 0.00000 0.00000
|
|
36 14D-2 0.10853 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.18148 0.00000 0.00000
|
|
38 15F+1 0.00000 0.08160 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.01117 -0.00958
|
|
40 15F+2 0.00000 0.00000 -0.09264 0.00000 0.00000
|
|
41 15F-2 -0.13036 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.07274 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.02817 -0.04480
|
|
44 16F 0 0.00000 0.00000 0.28803 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.84933 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.01230 1.78394
|
|
47 16F+2 0.00000 0.00000 0.10459 0.00000 0.00000
|
|
48 16F-2 0.20607 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.49664 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.88964 0.35852
|
|
51 2 H 1S 0.00000 0.00000 0.01146 -0.03266 0.00259
|
|
52 2S 0.00000 0.00000 -0.00798 -0.78694 -2.69270
|
|
53 3S 0.00000 0.00000 0.28229 -0.84806 2.80586
|
|
54 4S 0.00000 0.00000 -0.03179 0.45792 0.32962
|
|
55 5PX -0.01123 -0.01233 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 0.00593 0.02590 0.00265
|
|
57 5PZ 0.00000 0.00000 0.00001 -0.00075 -0.02271
|
|
58 6PX 0.17977 0.20292 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 0.00000 -0.08255 -0.27072 0.20897
|
|
60 6PZ 0.00000 0.00000 0.10261 -0.04708 0.26206
|
|
61 7PX -0.88443 -1.05916 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 0.00000 0.87657 -0.91801 -1.73534
|
|
63 7PZ 0.00000 0.00000 1.06022 0.66092 1.27904
|
|
64 8D 0 0.00000 0.00000 -0.02683 0.00502 -0.01398
|
|
65 8D+1 -0.00746 0.05138 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 -0.01305 0.04964 -0.00715
|
|
67 8D+2 0.00000 0.00000 -0.01446 -0.00899 0.04869
|
|
68 8D-2 -0.05399 0.00364 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 1.26912 0.01692 0.49055
|
|
70 9D+1 -0.11331 -1.22711 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00000 0.11899 -1.52204 0.12282
|
|
72 9D+2 0.00000 0.00000 0.59468 -0.03996 -1.14608
|
|
73 9D-2 1.16016 0.09194 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00000 0.01146 0.03266 -0.00259
|
|
75 2S 0.00000 0.00000 -0.00798 0.78694 2.69270
|
|
76 3S 0.00000 0.00000 0.28229 0.84806 -2.80586
|
|
77 4S 0.00000 0.00000 -0.03179 -0.45792 -0.32962
|
|
78 5PX 0.01123 -0.01233 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00000 -0.00593 0.02590 0.00265
|
|
80 5PZ 0.00000 0.00000 0.00001 0.00075 0.02271
|
|
81 6PX -0.17977 0.20292 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 0.00000 0.08255 -0.27072 0.20897
|
|
83 6PZ 0.00000 0.00000 0.10261 0.04708 -0.26206
|
|
84 7PX 0.88443 -1.05916 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 0.00000 -0.87657 -0.91801 -1.73534
|
|
86 7PZ 0.00000 0.00000 1.06022 -0.66092 -1.27904
|
|
87 8D 0 0.00000 0.00000 -0.02683 -0.00502 0.01398
|
|
88 8D+1 0.00746 0.05138 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.01305 0.04964 -0.00715
|
|
90 8D+2 0.00000 0.00000 -0.01446 0.00899 -0.04869
|
|
91 8D-2 -0.05399 -0.00364 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 1.26912 -0.01692 -0.49055
|
|
93 9D+1 0.11331 -1.22711 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 -0.11899 -1.52204 0.12282
|
|
95 9D+2 0.00000 0.00000 0.59468 0.03996 1.14608
|
|
96 9D-2 1.16016 -0.09194 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.41493 1.50401 1.50487 1.51271 1.56490
|
|
1 1 P 1S -0.09078 0.00000 0.00000 0.00000 0.02191
|
|
2 2S -0.50096 0.00000 0.00000 0.00000 0.10486
|
|
3 3S -2.98670 0.00000 0.00000 0.00000 0.63312
|
|
4 4S -1.47503 0.00000 0.00000 0.00000 -0.10408
|
|
5 5S 15.76744 0.00000 0.00000 0.00000 9.16386
|
|
6 6S 4.39973 0.00000 0.00000 0.00000 1.90192
|
|
7 7PX 0.00000 0.00000 0.00000 -0.11156 0.00000
|
|
8 7PY 0.00000 -0.06554 0.00000 0.00000 0.00000
|
|
9 7PZ 0.11379 0.00000 0.00000 0.00000 -0.08168
|
|
10 8PX 0.00000 0.00000 0.00000 1.22447 0.00000
|
|
11 8PY 0.00000 0.23279 0.00000 0.00000 0.00000
|
|
12 8PZ -0.41529 0.00000 0.00000 0.00000 -0.91918
|
|
13 9PX 0.00000 0.00000 0.00000 0.16885 0.00000
|
|
14 9PY 0.00000 0.12909 0.00000 0.00000 0.00000
|
|
15 9PZ -0.04651 0.00000 0.00000 0.00000 0.15151
|
|
16 10PX 0.00000 0.00000 0.00000 3.30532 0.00000
|
|
17 10PY 0.00000 -1.51837 0.00000 0.00000 0.00000
|
|
18 10PZ -9.18038 0.00000 0.00000 0.00000 -1.43235
|
|
19 11PX 0.00000 0.00000 0.00000 0.03620 0.00000
|
|
20 11PY 0.00000 -0.15541 0.00000 0.00000 0.00000
|
|
21 11PZ -0.54835 0.00000 0.00000 0.00000 -0.13098
|
|
22 12D 0 0.57731 0.00000 0.00000 0.00000 -1.39178
|
|
23 12D+1 0.00000 0.00000 0.00000 -2.19865 0.00000
|
|
24 12D-1 0.00000 1.16876 0.00000 0.00000 0.00000
|
|
25 12D+2 -1.60892 0.00000 0.00000 0.00000 -2.35460
|
|
26 12D-2 0.00000 0.00000 2.29757 0.00000 0.00000
|
|
27 13D 0 0.21687 0.00000 0.00000 0.00000 -0.24550
|
|
28 13D+1 0.00000 0.00000 0.00000 0.11562 0.00000
|
|
29 13D-1 0.00000 -0.06198 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.26068 0.00000 0.00000 0.00000 0.40373
|
|
31 13D-2 0.00000 0.00000 -0.18798 0.00000 0.00000
|
|
32 14D 0 1.22479 0.00000 0.00000 0.00000 -1.06208
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.88851 0.00000
|
|
34 14D-1 0.00000 0.79094 0.00000 0.00000 0.00000
|
|
35 14D+2 -1.43618 0.00000 0.00000 0.00000 -0.82335
|
|
36 14D-2 0.00000 0.00000 0.79463 0.00000 0.00000
|
|
37 15F 0 -0.01967 0.00000 0.00000 0.00000 -0.07785
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.06186 0.00000
|
|
39 15F-1 0.00000 0.07159 0.00000 0.00000 0.00000
|
|
40 15F+2 0.14827 0.00000 0.00000 0.00000 -0.04762
|
|
41 15F-2 0.00000 0.00000 0.15169 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.09486 0.00000
|
|
43 15F-3 0.00000 0.07290 0.00000 0.00000 0.00000
|
|
44 16F 0 0.36343 0.00000 0.00000 0.00000 1.26293
|
|
45 16F+1 0.00000 0.00000 0.00000 0.82929 0.00000
|
|
46 16F-1 0.00000 -1.12988 0.00000 0.00000 0.00000
|
|
47 16F+2 1.40869 0.00000 0.00000 0.00000 0.82646
|
|
48 16F-2 0.00000 0.00000 -1.47444 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.83148 0.00000
|
|
50 16F-3 0.00000 -0.29846 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.01424 0.03804 0.00000 0.00000 -0.08968
|
|
52 2S -2.73796 0.51117 0.00000 0.00000 -0.86561
|
|
53 3S -8.50552 4.64971 0.00000 0.00000 -5.23519
|
|
54 4S -0.55172 0.36016 0.00000 0.00000 -0.35426
|
|
55 5PX 0.00000 0.00000 0.07211 0.07935 0.00000
|
|
56 5PY -0.02538 0.04673 0.00000 0.00000 0.03182
|
|
57 5PZ 0.02279 0.02881 0.00000 0.00000 0.07521
|
|
58 6PX 0.00000 0.00000 -1.50258 -1.47939 0.00000
|
|
59 6PY 0.59308 -1.18884 0.00000 0.00000 -0.29156
|
|
60 6PZ -0.75125 -0.46865 0.00000 0.00000 -1.68163
|
|
61 7PX 0.00000 0.00000 -1.66021 -1.78368 0.00000
|
|
62 7PY 0.77361 -2.14991 0.00000 0.00000 0.20585
|
|
63 7PZ -0.29257 -0.29798 0.00000 0.00000 -2.34786
|
|
64 8D 0 -0.02319 0.02830 0.00000 0.00000 -0.00386
|
|
65 8D+1 0.00000 0.00000 0.00829 0.00948 0.00000
|
|
66 8D-1 0.06986 -0.02257 0.00000 0.00000 0.01288
|
|
67 8D+2 0.03165 0.02417 0.00000 0.00000 -0.00010
|
|
68 8D-2 0.00000 0.00000 -0.00379 -0.01520 0.00000
|
|
69 9D 0 0.17545 -1.02657 0.00000 0.00000 -0.79691
|
|
70 9D+1 0.00000 0.00000 -0.91740 -0.73040 0.00000
|
|
71 9D-1 -0.81666 0.10001 0.00000 0.00000 0.38800
|
|
72 9D+2 -0.44332 -0.78693 0.00000 0.00000 -0.17615
|
|
73 9D-2 0.00000 0.00000 0.75598 0.98594 0.00000
|
|
74 3 H 1S -0.01424 -0.03804 0.00000 0.00000 -0.08968
|
|
75 2S -2.73796 -0.51117 0.00000 0.00000 -0.86561
|
|
76 3S -8.50552 -4.64971 0.00000 0.00000 -5.23519
|
|
77 4S -0.55172 -0.36016 0.00000 0.00000 -0.35426
|
|
78 5PX 0.00000 0.00000 -0.07211 0.07935 0.00000
|
|
79 5PY 0.02538 0.04673 0.00000 0.00000 -0.03182
|
|
80 5PZ 0.02279 -0.02881 0.00000 0.00000 0.07521
|
|
81 6PX 0.00000 0.00000 1.50258 -1.47939 0.00000
|
|
82 6PY -0.59308 -1.18884 0.00000 0.00000 0.29156
|
|
83 6PZ -0.75125 0.46865 0.00000 0.00000 -1.68163
|
|
84 7PX 0.00000 0.00000 1.66021 -1.78368 0.00000
|
|
85 7PY -0.77361 -2.14991 0.00000 0.00000 -0.20585
|
|
86 7PZ -0.29257 0.29798 0.00000 0.00000 -2.34786
|
|
87 8D 0 -0.02319 -0.02830 0.00000 0.00000 -0.00386
|
|
88 8D+1 0.00000 0.00000 -0.00829 0.00948 0.00000
|
|
89 8D-1 -0.06986 -0.02257 0.00000 0.00000 -0.01288
|
|
90 8D+2 0.03165 -0.02417 0.00000 0.00000 -0.00010
|
|
91 8D-2 0.00000 0.00000 -0.00379 0.01520 0.00000
|
|
92 9D 0 0.17545 1.02657 0.00000 0.00000 -0.79691
|
|
93 9D+1 0.00000 0.00000 0.91740 -0.73040 0.00000
|
|
94 9D-1 0.81666 0.10001 0.00000 0.00000 -0.38800
|
|
95 9D+2 -0.44332 0.78693 0.00000 0.00000 -0.17615
|
|
96 9D-2 0.00000 0.00000 0.75598 -0.98594 0.00000
|
|
61 62 63 64 65
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.61331 1.65177 1.66825 1.67485 1.70179
|
|
1 1 P 1S 0.00583 0.00000 0.00000 0.00000 -0.00446
|
|
2 2S 0.03993 0.00000 0.00000 0.00000 -0.02161
|
|
3 3S 0.13469 0.00000 0.00000 0.00000 -0.15478
|
|
4 4S -0.46542 0.00000 0.00000 0.00000 -0.17946
|
|
5 5S 12.70327 0.00000 0.00000 0.00000 3.22628
|
|
6 6S 3.13554 0.00000 0.00000 0.00000 0.96155
|
|
7 7PX 0.00000 0.00000 0.00000 0.01973 0.00000
|
|
8 7PY 0.00000 0.04471 0.00000 0.00000 0.00000
|
|
9 7PZ 0.06577 0.00000 0.00000 0.00000 0.02445
|
|
10 8PX 0.00000 0.00000 0.00000 -0.09565 0.00000
|
|
11 8PY 0.00000 -3.40379 0.00000 0.00000 0.00000
|
|
12 8PZ -2.15265 0.00000 0.00000 0.00000 -0.34365
|
|
13 9PX 0.00000 0.00000 0.00000 -0.05670 0.00000
|
|
14 9PY 0.00000 0.02782 0.00000 0.00000 0.00000
|
|
15 9PZ -0.06393 0.00000 0.00000 0.00000 -0.01329
|
|
16 10PX 0.00000 0.00000 0.00000 -0.30907 0.00000
|
|
17 10PY 0.00000 -14.43888 0.00000 0.00000 0.00000
|
|
18 10PZ -7.38050 0.00000 0.00000 0.00000 -2.13219
|
|
19 11PX 0.00000 0.00000 0.00000 -0.01156 0.00000
|
|
20 11PY 0.00000 -0.73342 0.00000 0.00000 0.00000
|
|
21 11PZ -0.35109 0.00000 0.00000 0.00000 -0.12797
|
|
22 12D 0 2.41853 0.00000 0.00000 0.00000 1.78955
|
|
23 12D+1 0.00000 0.00000 0.00000 -1.18568 0.00000
|
|
24 12D-1 0.00000 5.66952 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.96921 0.00000 0.00000 0.00000 0.44505
|
|
26 12D-2 0.00000 0.00000 -1.02657 0.00000 0.00000
|
|
27 13D 0 -0.12572 0.00000 0.00000 0.00000 -1.17093
|
|
28 13D+1 0.00000 0.00000 0.00000 1.30880 0.00000
|
|
29 13D-1 0.00000 -0.56060 0.00000 0.00000 0.00000
|
|
30 13D+2 0.73298 0.00000 0.00000 0.00000 -0.53151
|
|
31 13D-2 0.00000 0.00000 1.29969 0.00000 0.00000
|
|
32 14D 0 1.21583 0.00000 0.00000 0.00000 0.09372
|
|
33 14D+1 0.00000 0.00000 0.00000 0.50216 0.00000
|
|
34 14D-1 0.00000 3.36455 0.00000 0.00000 0.00000
|
|
35 14D+2 0.03880 0.00000 0.00000 0.00000 -0.22681
|
|
36 14D-2 0.00000 0.00000 0.55906 0.00000 0.00000
|
|
37 15F 0 0.17437 0.00000 0.00000 0.00000 0.06813
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.04085 0.00000
|
|
39 15F-1 0.00000 -0.31169 0.00000 0.00000 0.00000
|
|
40 15F+2 0.13842 0.00000 0.00000 0.00000 -0.00776
|
|
41 15F-2 0.00000 0.00000 0.04835 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.03309 0.00000
|
|
43 15F-3 0.00000 0.12692 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.85278 0.00000 0.00000 0.00000 -0.54522
|
|
45 16F+1 0.00000 0.00000 0.00000 0.18118 0.00000
|
|
46 16F-1 0.00000 -1.24832 0.00000 0.00000 0.00000
|
|
47 16F+2 0.25877 0.00000 0.00000 0.00000 0.00229
|
|
48 16F-2 0.00000 0.00000 -0.06878 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.11033 0.00000
|
|
50 16F-3 0.00000 0.57686 0.00000 0.00000 0.00000
|
|
51 2 H 1S -0.03865 0.01261 0.00000 0.00000 -0.02259
|
|
52 2S -1.56273 3.69336 0.00000 0.00000 -0.37180
|
|
53 3S -7.32984 16.42746 0.00000 0.00000 -1.93790
|
|
54 4S -0.50396 1.09355 0.00000 0.00000 -0.14274
|
|
55 5PX 0.00000 0.00000 0.01568 -0.01378 0.00000
|
|
56 5PY -0.07799 0.02781 0.00000 0.00000 -0.01998
|
|
57 5PZ -0.01628 -0.05190 0.00000 0.00000 0.00499
|
|
58 6PX 0.00000 0.00000 -0.01858 -0.05639 0.00000
|
|
59 6PY 1.68105 -1.54903 0.00000 0.00000 0.65736
|
|
60 6PZ -0.11932 1.81640 0.00000 0.00000 0.21054
|
|
61 7PX 0.00000 0.00000 -0.32241 0.21659 0.00000
|
|
62 7PY 2.24845 -2.52321 0.00000 0.00000 0.47857
|
|
63 7PZ -0.43564 3.36234 0.00000 0.00000 -0.04138
|
|
64 8D 0 -0.02565 -0.00127 0.00000 0.00000 0.05736
|
|
65 8D+1 0.00000 0.00000 0.04063 -0.03063 0.00000
|
|
66 8D-1 0.02130 -0.04836 0.00000 0.00000 0.00537
|
|
67 8D+2 0.01764 -0.03853 0.00000 0.00000 0.04183
|
|
68 8D-2 0.00000 0.00000 -0.03408 0.03982 0.00000
|
|
69 9D 0 0.51734 0.29773 0.00000 0.00000 -0.07610
|
|
70 9D+1 0.00000 0.00000 -0.12365 0.25800 0.00000
|
|
71 9D-1 0.14076 -0.51916 0.00000 0.00000 -0.06386
|
|
72 9D+2 0.53670 0.22631 0.00000 0.00000 0.01487
|
|
73 9D-2 0.00000 0.00000 0.28569 -0.03967 0.00000
|
|
74 3 H 1S -0.03865 -0.01261 0.00000 0.00000 -0.02259
|
|
75 2S -1.56273 -3.69336 0.00000 0.00000 -0.37180
|
|
76 3S -7.32984 -16.42746 0.00000 0.00000 -1.93790
|
|
77 4S -0.50396 -1.09355 0.00000 0.00000 -0.14274
|
|
78 5PX 0.00000 0.00000 -0.01568 -0.01378 0.00000
|
|
79 5PY 0.07799 0.02781 0.00000 0.00000 0.01998
|
|
80 5PZ -0.01628 0.05190 0.00000 0.00000 0.00499
|
|
81 6PX 0.00000 0.00000 0.01858 -0.05639 0.00000
|
|
82 6PY -1.68105 -1.54903 0.00000 0.00000 -0.65736
|
|
83 6PZ -0.11932 -1.81640 0.00000 0.00000 0.21054
|
|
84 7PX 0.00000 0.00000 0.32241 0.21659 0.00000
|
|
85 7PY -2.24845 -2.52321 0.00000 0.00000 -0.47857
|
|
86 7PZ -0.43564 -3.36234 0.00000 0.00000 -0.04138
|
|
87 8D 0 -0.02565 0.00127 0.00000 0.00000 0.05736
|
|
88 8D+1 0.00000 0.00000 -0.04063 -0.03063 0.00000
|
|
89 8D-1 -0.02130 -0.04836 0.00000 0.00000 -0.00537
|
|
90 8D+2 0.01764 0.03853 0.00000 0.00000 0.04183
|
|
91 8D-2 0.00000 0.00000 -0.03408 -0.03982 0.00000
|
|
92 9D 0 0.51734 -0.29773 0.00000 0.00000 -0.07610
|
|
93 9D+1 0.00000 0.00000 0.12365 0.25800 0.00000
|
|
94 9D-1 -0.14076 -0.51916 0.00000 0.00000 0.06386
|
|
95 9D+2 0.53670 -0.22631 0.00000 0.00000 0.01487
|
|
96 9D-2 0.00000 0.00000 0.28569 0.03967 0.00000
|
|
66 67 68 69 70
|
|
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.87299 1.87532 1.88398 1.98562 2.09081
|
|
1 1 P 1S 0.00000 0.02811 0.00000 0.00000 0.07768
|
|
2 2S 0.00000 0.06904 0.00000 0.00000 0.01720
|
|
3 3S 0.00000 0.78956 0.00000 0.00000 1.84422
|
|
4 4S 0.00000 0.49327 0.00000 0.00000 1.06355
|
|
5 5S 0.00000 -0.81587 0.00000 0.00000 6.82670
|
|
6 6S 0.00000 0.76953 0.00000 0.00000 0.70817
|
|
7 7PX 0.00643 0.00000 0.00000 0.24238 0.00000
|
|
8 7PY 0.00000 0.00000 -0.12471 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.12530 0.00000 0.00000 0.05562
|
|
10 8PX -0.01403 0.00000 0.00000 0.07641 0.00000
|
|
11 8PY 0.00000 0.00000 -0.09485 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.51352 0.00000 0.00000 -2.31566
|
|
13 9PX -0.01597 0.00000 0.00000 -0.58720 0.00000
|
|
14 9PY 0.00000 0.00000 0.25234 0.00000 0.00000
|
|
15 9PZ 0.00000 0.24336 0.00000 0.00000 -0.23913
|
|
16 10PX -0.03639 0.00000 0.00000 -0.41498 0.00000
|
|
17 10PY 0.00000 0.00000 -0.64456 0.00000 0.00000
|
|
18 10PZ 0.00000 0.45743 0.00000 0.00000 -1.63861
|
|
19 11PX 0.00770 0.00000 0.00000 0.21100 0.00000
|
|
20 11PY 0.00000 0.00000 -0.73555 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.34208 0.00000 0.00000 -0.02653
|
|
22 12D 0 0.00000 -0.26676 0.00000 0.00000 0.70639
|
|
23 12D+1 -0.02133 0.00000 0.00000 0.62363 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.95426 0.00000 0.00000
|
|
25 12D+2 0.00000 0.85244 0.00000 0.00000 0.76403
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.32467 0.00000 0.00000 0.35267
|
|
28 13D+1 0.05821 0.00000 0.00000 -0.04835 0.00000
|
|
29 13D-1 0.00000 0.00000 0.41257 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.46123 0.00000 0.00000 -0.73346
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.25673 0.00000 0.00000 -0.13819
|
|
33 14D+1 -0.00078 0.00000 0.00000 -0.22677 0.00000
|
|
34 14D-1 0.00000 0.00000 0.60270 0.00000 0.00000
|
|
35 14D+2 0.00000 0.01475 0.00000 0.00000 -0.13877
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.56483 0.00000 0.00000 -0.62098
|
|
38 15F+1 0.95536 0.00000 0.00000 -0.75277 0.00000
|
|
39 15F-1 0.00000 0.00000 0.37038 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.90875 0.00000 0.00000 0.38366
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.73629 0.00000 0.00000 0.98236 0.00000
|
|
43 15F-3 0.00000 0.00000 -1.12141 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.41840 0.00000 0.00000 0.04111
|
|
45 16F+1 -0.44959 0.00000 0.00000 0.27225 0.00000
|
|
46 16F-1 0.00000 0.00000 0.03351 0.00000 0.00000
|
|
47 16F+2 0.00000 0.12211 0.00000 0.00000 -0.58518
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.33685 0.00000 0.00000 -0.39423 0.00000
|
|
50 16F-3 0.00000 0.00000 0.54786 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.13507 0.14083 0.00000 -0.11640
|
|
52 2S 0.00000 0.91445 -0.98193 0.00000 0.02090
|
|
53 3S 0.00000 -0.57337 1.84845 0.00000 -4.20123
|
|
54 4S 0.00000 -0.17422 0.72590 0.00000 -0.17261
|
|
55 5PX -0.00267 0.00000 0.00000 -0.04383 0.00000
|
|
56 5PY 0.00000 -0.02208 0.03053 0.00000 -0.08879
|
|
57 5PZ 0.00000 0.02885 -0.01465 0.00000 0.04716
|
|
58 6PX 0.02484 0.00000 0.00000 0.51245 0.00000
|
|
59 6PY 0.00000 0.18730 -0.02674 0.00000 1.47429
|
|
60 6PZ 0.00000 -0.08621 -0.00902 0.00000 -0.62413
|
|
61 7PX 0.00907 0.00000 0.00000 -0.10331 0.00000
|
|
62 7PY 0.00000 0.38300 -0.17541 0.00000 1.47079
|
|
63 7PZ 0.00000 -0.01142 0.48102 0.00000 -1.37413
|
|
64 8D 0 0.00000 0.00207 0.00837 0.00000 0.01649
|
|
65 8D+1 -0.03099 0.00000 0.00000 -0.00249 0.00000
|
|
66 8D-1 0.00000 -0.03781 0.03181 0.00000 -0.01940
|
|
67 8D+2 0.00000 -0.00093 -0.00154 0.00000 -0.02524
|
|
68 8D-2 -0.02614 0.00000 0.00000 0.00612 0.00000
|
|
69 9D 0 0.00000 0.04622 0.09288 0.00000 0.11231
|
|
70 9D+1 0.05110 0.00000 0.00000 0.21294 0.00000
|
|
71 9D-1 0.00000 0.35576 -0.17231 0.00000 0.90619
|
|
72 9D+2 0.00000 0.18742 -0.09339 0.00000 0.61001
|
|
73 9D-2 0.01094 0.00000 0.00000 -0.25436 0.00000
|
|
74 3 H 1S 0.00000 -0.13507 -0.14083 0.00000 -0.11640
|
|
75 2S 0.00000 0.91445 0.98193 0.00000 0.02090
|
|
76 3S 0.00000 -0.57337 -1.84845 0.00000 -4.20123
|
|
77 4S 0.00000 -0.17422 -0.72590 0.00000 -0.17261
|
|
78 5PX -0.00267 0.00000 0.00000 -0.04383 0.00000
|
|
79 5PY 0.00000 0.02208 0.03053 0.00000 0.08879
|
|
80 5PZ 0.00000 0.02885 0.01465 0.00000 0.04716
|
|
81 6PX 0.02484 0.00000 0.00000 0.51245 0.00000
|
|
82 6PY 0.00000 -0.18730 -0.02674 0.00000 -1.47429
|
|
83 6PZ 0.00000 -0.08621 0.00902 0.00000 -0.62413
|
|
84 7PX 0.00907 0.00000 0.00000 -0.10331 0.00000
|
|
85 7PY 0.00000 -0.38300 -0.17541 0.00000 -1.47079
|
|
86 7PZ 0.00000 -0.01142 -0.48102 0.00000 -1.37413
|
|
87 8D 0 0.00000 0.00207 -0.00837 0.00000 0.01649
|
|
88 8D+1 -0.03099 0.00000 0.00000 -0.00249 0.00000
|
|
89 8D-1 0.00000 0.03781 0.03181 0.00000 0.01940
|
|
90 8D+2 0.00000 -0.00093 0.00154 0.00000 -0.02524
|
|
91 8D-2 0.02614 0.00000 0.00000 -0.00612 0.00000
|
|
92 9D 0 0.00000 0.04622 -0.09288 0.00000 0.11231
|
|
93 9D+1 0.05110 0.00000 0.00000 0.21294 0.00000
|
|
94 9D-1 0.00000 -0.35576 -0.17231 0.00000 -0.90619
|
|
95 9D+2 0.00000 0.18742 0.09339 0.00000 0.61001
|
|
96 9D-2 -0.01094 0.00000 0.00000 0.25436 0.00000
|
|
71 72 73 74 75
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 2.12906 2.18687 2.30555 2.35210 2.53033
|
|
1 1 P 1S 0.00000 0.00000 0.02470 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.17741 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.21559 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01927 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 12.15301 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.23700 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.69958
|
|
8 7PY 0.03078 0.00000 0.00000 0.19564 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02040 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 2.89678
|
|
11 8PY 0.95183 0.00000 0.00000 -1.69882 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.36093 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -1.93038
|
|
14 9PY 0.01193 0.00000 0.00000 -0.63370 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.05831 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.03599
|
|
17 10PY -0.72368 0.00000 0.00000 -1.59313 0.00000
|
|
18 10PZ 0.00000 0.00000 -3.79254 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.20287
|
|
20 11PY 0.29780 0.00000 0.00000 -0.06191 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.04282 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.19509 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -1.13384
|
|
24 12D-1 1.73079 0.00000 0.00000 0.35510 0.00000
|
|
25 12D+2 0.00000 0.00000 -2.24568 0.00000 0.00000
|
|
26 12D-2 0.00000 -1.43585 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.18641 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
|
29 13D-1 -0.76157 0.00000 0.00000 1.18849 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.19712 0.00000 0.00000
|
|
31 13D-2 0.00000 0.02402 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.21603 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02991
|
|
34 14D-1 0.23260 0.00000 0.00000 -0.09199 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.39428 0.00000 0.00000
|
|
36 14D-2 0.00000 0.09087 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 1.20782 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.35387
|
|
39 15F-1 -1.10372 0.00000 0.00000 -1.08723 0.00000
|
|
40 15F+2 0.00000 0.00000 1.25345 0.00000 0.00000
|
|
41 15F-2 0.00000 1.48717 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.49216
|
|
43 15F-3 -0.56032 0.00000 0.00000 0.15181 0.00000
|
|
44 16F 0 0.00000 0.00000 0.15116 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.09959
|
|
46 16F-1 -0.36918 0.00000 0.00000 0.56025 0.00000
|
|
47 16F+2 0.00000 0.00000 0.21272 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.15075 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.04284
|
|
50 16F-3 0.27288 0.00000 0.00000 -0.17778 0.00000
|
|
51 2 H 1S -0.17411 0.00000 0.01637 0.10582 0.00000
|
|
52 2S 1.50675 0.00000 -2.17202 0.56416 0.00000
|
|
53 3S -0.73720 0.00000 -5.80579 4.56154 0.00000
|
|
54 4S -0.35964 0.00000 -0.19456 0.32400 0.00000
|
|
55 5PX 0.00000 -0.05391 0.00000 0.00000 -0.00754
|
|
56 5PY -0.02708 0.00000 -0.00229 0.09172 0.00000
|
|
57 5PZ 0.06725 0.00000 0.07104 -0.07546 0.00000
|
|
58 6PX 0.00000 1.05900 0.00000 0.00000 -0.78774
|
|
59 6PY -0.33295 0.00000 0.33279 -1.59185 0.00000
|
|
60 6PZ -0.73378 0.00000 -1.94902 1.02086 0.00000
|
|
61 7PX 0.00000 0.35450 0.00000 0.00000 -0.43896
|
|
62 7PY 0.33024 0.00000 0.99210 -1.81707 0.00000
|
|
63 7PZ -0.67745 0.00000 -1.58802 1.23025 0.00000
|
|
64 8D 0 0.01639 0.00000 -0.02014 0.00518 0.00000
|
|
65 8D+1 0.00000 -0.00479 0.00000 0.00000 -0.01455
|
|
66 8D-1 -0.02447 0.00000 0.04816 0.01257 0.00000
|
|
67 8D+2 -0.03727 0.00000 0.04148 -0.00298 0.00000
|
|
68 8D-2 0.00000 -0.00292 0.00000 0.00000 0.00215
|
|
69 9D 0 -0.75745 0.00000 -0.77384 -0.12000 0.00000
|
|
70 9D+1 0.00000 0.62819 0.00000 0.00000 -0.47012
|
|
71 9D-1 0.46120 0.00000 0.25926 -0.72352 0.00000
|
|
72 9D+2 0.01316 0.00000 -0.28861 -0.74714 0.00000
|
|
73 9D-2 0.00000 -0.58563 0.00000 0.00000 0.55452
|
|
74 3 H 1S 0.17411 0.00000 0.01637 -0.10582 0.00000
|
|
75 2S -1.50675 0.00000 -2.17202 -0.56416 0.00000
|
|
76 3S 0.73720 0.00000 -5.80579 -4.56154 0.00000
|
|
77 4S 0.35964 0.00000 -0.19456 -0.32400 0.00000
|
|
78 5PX 0.00000 0.05391 0.00000 0.00000 -0.00754
|
|
79 5PY -0.02708 0.00000 0.00229 0.09172 0.00000
|
|
80 5PZ -0.06725 0.00000 0.07104 0.07546 0.00000
|
|
81 6PX 0.00000 -1.05900 0.00000 0.00000 -0.78774
|
|
82 6PY -0.33295 0.00000 -0.33279 -1.59185 0.00000
|
|
83 6PZ 0.73378 0.00000 -1.94902 -1.02086 0.00000
|
|
84 7PX 0.00000 -0.35450 0.00000 0.00000 -0.43896
|
|
85 7PY 0.33024 0.00000 -0.99210 -1.81707 0.00000
|
|
86 7PZ 0.67745 0.00000 -1.58802 -1.23025 0.00000
|
|
87 8D 0 -0.01639 0.00000 -0.02014 -0.00518 0.00000
|
|
88 8D+1 0.00000 0.00479 0.00000 0.00000 -0.01455
|
|
89 8D-1 -0.02447 0.00000 -0.04816 0.01257 0.00000
|
|
90 8D+2 0.03727 0.00000 0.04148 0.00298 0.00000
|
|
91 8D-2 0.00000 -0.00292 0.00000 0.00000 -0.00215
|
|
92 9D 0 0.75745 0.00000 -0.77384 0.12000 0.00000
|
|
93 9D+1 0.00000 -0.62819 0.00000 0.00000 -0.47012
|
|
94 9D-1 0.46120 0.00000 -0.25926 -0.72352 0.00000
|
|
95 9D+2 -0.01316 0.00000 -0.28861 0.74714 0.00000
|
|
96 9D-2 0.00000 -0.58563 0.00000 0.00000 -0.55452
|
|
76 77 78 79 80
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.69367 2.88908 3.32456 3.46561 3.89881
|
|
1 1 P 1S 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
2 2S -0.25197 0.00000 -0.61732 0.00000 0.00000
|
|
3 3S -0.49007 0.00000 -1.07538 0.00000 0.00000
|
|
4 4S -0.27777 0.00000 0.07684 0.00000 0.00000
|
|
5 5S 8.75731 0.00000 14.72503 0.00000 0.00000
|
|
6 6S 0.90371 0.00000 1.08536 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.61687 0.00000 0.57160 0.00000
|
|
9 7PZ -0.68519 0.00000 -0.35821 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -4.18274 0.00000 5.62242 0.00000
|
|
12 8PZ -3.70718 0.00000 -3.38154 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 1.81281 0.00000 -1.63854 0.00000
|
|
15 9PZ 1.98693 0.00000 1.05103 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -4.81741 0.00000 3.52197 0.00000
|
|
18 10PZ -3.04007 0.00000 -6.21190 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.38920 0.00000 -0.05310 0.00000
|
|
21 11PZ -0.19660 0.00000 0.06357 0.00000 0.00000
|
|
22 12D 0 1.35420 0.00000 1.29969 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 3.13595 0.00000 -4.07777 0.00000
|
|
25 12D+2 -0.68528 0.00000 -1.64922 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06439
|
|
27 13D 0 0.01356 0.00000 -0.04393 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.23383 0.00000 -0.50123 0.00000
|
|
30 13D+2 -0.07812 0.00000 -0.06224 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.01203
|
|
32 14D 0 0.18269 0.00000 0.63335 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.95052 0.00000 -0.55117 0.00000
|
|
35 14D+2 -0.28369 0.00000 -0.61641 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.08823
|
|
37 15F 0 -0.06660 0.00000 0.09830 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.89173 0.00000 0.63788 0.00000
|
|
40 15F+2 0.67686 0.00000 0.29488 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.03228
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.51194 0.00000 -0.33498 0.00000
|
|
44 16F 0 -0.10413 0.00000 0.01335 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.37256 0.00000 0.90155 0.00000
|
|
47 16F+2 0.13725 0.00000 0.94255 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.01683
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.00318 0.00000 -0.21450 0.00000
|
|
51 2 H 1S -0.35491 0.58410 1.11969 0.98826 0.00000
|
|
52 2S -1.47627 2.09310 -4.43549 -5.56579 0.00000
|
|
53 3S -4.00228 6.51159 -5.95307 -3.06697 0.00000
|
|
54 4S -0.13189 0.49932 -0.13544 -0.12956 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.02866
|
|
56 5PY 0.01144 0.08117 0.03942 0.05641 0.00000
|
|
57 5PZ 0.02160 -0.01632 -0.07850 -0.02816 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.01957
|
|
59 6PY 1.04249 -1.11177 1.24534 1.59583 0.00000
|
|
60 6PZ -0.36413 1.12539 -0.90708 -1.69379 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.05354
|
|
62 7PY 0.90026 -1.24871 1.32779 0.51673 0.00000
|
|
63 7PZ -0.55381 1.31422 -0.85285 -0.85234 0.00000
|
|
64 8D 0 -0.03155 0.08178 -0.00495 0.09077 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.50744
|
|
66 8D-1 0.19236 -0.18603 -0.05870 -0.11325 0.00000
|
|
67 8D+2 0.06363 -0.10296 -0.13552 -0.02065 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.61359
|
|
69 9D 0 0.31898 0.03061 0.05594 -0.19681 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 -0.25926
|
|
71 9D-1 -0.18218 -0.10427 0.01610 0.60419 0.00000
|
|
72 9D+2 0.14628 0.17283 0.18663 -0.09346 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35136
|
|
74 3 H 1S -0.35491 -0.58410 1.11969 -0.98826 0.00000
|
|
75 2S -1.47627 -2.09310 -4.43549 5.56579 0.00000
|
|
76 3S -4.00228 -6.51159 -5.95307 3.06697 0.00000
|
|
77 4S -0.13189 -0.49932 -0.13544 0.12956 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.02866
|
|
79 5PY -0.01144 0.08117 -0.03942 0.05641 0.00000
|
|
80 5PZ 0.02160 0.01632 -0.07850 0.02816 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.01957
|
|
82 6PY -1.04249 -1.11177 -1.24534 1.59583 0.00000
|
|
83 6PZ -0.36413 -1.12539 -0.90708 1.69379 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 -0.05354
|
|
85 7PY -0.90026 -1.24871 -1.32779 0.51673 0.00000
|
|
86 7PZ -0.55381 -1.31422 -0.85285 0.85234 0.00000
|
|
87 8D 0 -0.03155 -0.08178 -0.00495 -0.09077 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.50744
|
|
89 8D-1 -0.19236 -0.18603 0.05870 -0.11325 0.00000
|
|
90 8D+2 0.06363 0.10296 -0.13552 0.02065 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.61359
|
|
92 9D 0 0.31898 -0.03061 0.05594 0.19681 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.25926
|
|
94 9D-1 0.18218 -0.10427 -0.01610 0.60419 0.00000
|
|
95 9D+2 0.14628 -0.17283 0.18663 0.09346 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35136
|
|
81 82 83 84 85
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 3.94830 3.96915 4.02734 4.14694 4.21359
|
|
1 1 P 1S 0.00000 -0.00172 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00256 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.04607 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.15664 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 3.97291 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.70716 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.01018 0.00000 0.02268
|
|
8 7PY -0.01604 0.00000 0.00000 -0.00355 0.00000
|
|
9 7PZ 0.00000 -0.09352 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.04113 0.00000 0.02887
|
|
11 8PY -0.13570 0.00000 0.00000 -0.09687 0.00000
|
|
12 8PZ 0.00000 -0.79835 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.01464 0.00000 0.02126
|
|
14 9PY 0.07573 0.00000 0.00000 0.07840 0.00000
|
|
15 9PZ 0.00000 0.24582 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.14676 0.00000 1.31220
|
|
17 10PY -0.27815 0.00000 0.00000 1.71996 0.00000
|
|
18 10PZ 0.00000 -2.04847 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00459 0.00000 0.04898
|
|
20 11PY 0.09455 0.00000 0.00000 0.12907 0.00000
|
|
21 11PZ 0.00000 -0.06660 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.45961 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.06214 0.00000 -0.32864
|
|
24 12D-1 0.25607 0.00000 0.00000 0.04130 0.00000
|
|
25 12D+2 0.00000 -0.11236 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.08651 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00521 0.00000 0.24524
|
|
29 13D-1 -0.01885 0.00000 0.00000 -0.02019 0.00000
|
|
30 13D+2 0.00000 -0.07735 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.29137 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.06499 0.00000 -0.50041
|
|
34 14D-1 0.00520 0.00000 0.00000 -0.20494 0.00000
|
|
35 14D+2 0.00000 0.05856 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.06398 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.17901 0.00000 -0.27995
|
|
39 15F-1 0.05322 0.00000 0.00000 0.41493 0.00000
|
|
40 15F+2 0.00000 0.17024 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.20375 0.00000 0.31460
|
|
43 15F-3 -0.03302 0.00000 0.00000 0.29380 0.00000
|
|
44 16F 0 0.00000 0.08010 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.29820 0.00000 0.24417
|
|
46 16F-1 -0.11161 0.00000 0.00000 -0.40547 0.00000
|
|
47 16F+2 0.00000 0.01252 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.26126 0.00000 -0.27518
|
|
50 16F-3 0.14512 0.00000 0.00000 -0.31991 0.00000
|
|
51 2 H 1S -0.03841 0.06444 0.00000 -0.11928 0.00000
|
|
52 2S 0.17776 -0.60832 0.00000 0.31140 0.00000
|
|
53 3S 1.21601 -2.06530 0.00000 -1.65191 0.00000
|
|
54 4S 0.00684 -0.11741 0.00000 -0.13480 0.00000
|
|
55 5PX 0.00000 0.00000 -0.02552 0.00000 0.20047
|
|
56 5PY 0.07322 -0.10820 0.00000 -0.04501 0.00000
|
|
57 5PZ 0.06021 0.00287 0.00000 0.08536 0.00000
|
|
58 6PX 0.00000 0.00000 0.02703 0.00000 -0.11468
|
|
59 6PY -0.21263 0.40735 0.00000 0.09580 0.00000
|
|
60 6PZ -0.00834 -0.17065 0.00000 -0.07514 0.00000
|
|
61 7PX 0.00000 0.00000 -0.09796 0.00000 -0.78385
|
|
62 7PY -0.74585 0.66921 0.00000 -0.04333 0.00000
|
|
63 7PZ -0.06811 -0.15967 0.00000 -0.73084 0.00000
|
|
64 8D 0 0.05003 -0.52978 0.00000 0.81186 0.00000
|
|
65 8D+1 0.00000 0.00000 0.67389 0.00000 0.48196
|
|
66 8D-1 -0.31017 -0.40737 0.00000 0.22526 0.00000
|
|
67 8D+2 0.73798 0.42955 0.00000 0.05318 0.00000
|
|
68 8D-2 0.00000 0.00000 0.44929 0.00000 -0.68883
|
|
69 9D 0 -0.12869 0.34407 0.00000 -0.42817 0.00000
|
|
70 9D+1 0.00000 0.00000 -0.38255 0.00000 -0.30097
|
|
71 9D-1 0.23701 0.22234 0.00000 -0.13647 0.00000
|
|
72 9D+2 -0.53897 -0.14490 0.00000 0.05979 0.00000
|
|
73 9D-2 0.00000 0.00000 -0.23583 0.00000 0.38139
|
|
74 3 H 1S 0.03841 0.06444 0.00000 0.11928 0.00000
|
|
75 2S -0.17776 -0.60832 0.00000 -0.31140 0.00000
|
|
76 3S -1.21601 -2.06530 0.00000 1.65191 0.00000
|
|
77 4S -0.00684 -0.11741 0.00000 0.13480 0.00000
|
|
78 5PX 0.00000 0.00000 -0.02552 0.00000 0.20047
|
|
79 5PY 0.07322 0.10820 0.00000 -0.04501 0.00000
|
|
80 5PZ -0.06021 0.00287 0.00000 -0.08536 0.00000
|
|
81 6PX 0.00000 0.00000 0.02703 0.00000 -0.11468
|
|
82 6PY -0.21263 -0.40735 0.00000 0.09580 0.00000
|
|
83 6PZ 0.00834 -0.17065 0.00000 0.07514 0.00000
|
|
84 7PX 0.00000 0.00000 -0.09796 0.00000 -0.78385
|
|
85 7PY -0.74585 -0.66921 0.00000 -0.04333 0.00000
|
|
86 7PZ 0.06811 -0.15967 0.00000 0.73084 0.00000
|
|
87 8D 0 -0.05003 -0.52978 0.00000 -0.81186 0.00000
|
|
88 8D+1 0.00000 0.00000 0.67389 0.00000 0.48196
|
|
89 8D-1 -0.31017 0.40737 0.00000 0.22526 0.00000
|
|
90 8D+2 -0.73798 0.42955 0.00000 -0.05318 0.00000
|
|
91 8D-2 0.00000 0.00000 -0.44929 0.00000 0.68883
|
|
92 9D 0 0.12869 0.34407 0.00000 0.42817 0.00000
|
|
93 9D+1 0.00000 0.00000 -0.38255 0.00000 -0.30097
|
|
94 9D-1 0.23701 -0.22234 0.00000 -0.13647 0.00000
|
|
95 9D+2 0.53897 -0.14490 0.00000 -0.05979 0.00000
|
|
96 9D-2 0.00000 0.00000 0.23583 0.00000 -0.38139
|
|
86 87 88 89 90
|
|
(A2)--V (A1)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 4.23663 4.41508 4.41893 4.46485 4.46818
|
|
1 1 P 1S 0.00000 0.00788 0.00000 0.00000 0.01353
|
|
2 2S 0.00000 0.19526 0.00000 0.00000 1.08722
|
|
3 3S 0.00000 0.57259 0.00000 0.00000 2.07762
|
|
4 4S 0.00000 0.05148 0.00000 0.00000 -0.82081
|
|
5 5S 0.00000 2.57330 0.00000 0.00000 -0.83881
|
|
6 6S 0.00000 1.00173 0.00000 0.00000 0.21519
|
|
7 7PX 0.00000 0.00000 -0.09797 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.08211 0.00000 0.00000 -0.10643
|
|
10 8PX 0.00000 0.00000 -1.00465 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.84135 0.00000 0.00000 -0.01572
|
|
13 9PX 0.00000 0.00000 0.31046 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.09163 0.00000 0.00000 0.13511
|
|
16 10PX 0.00000 0.00000 -0.89703 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.99513 0.00000 0.00000 1.41594
|
|
19 11PX 0.00000 0.00000 0.05386 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.16191 0.00000 0.00000 -0.02208
|
|
22 12D 0 0.00000 1.12742 0.00000 0.00000 -0.70530
|
|
23 12D+1 0.00000 0.00000 0.99229 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.59362 0.00000 0.00000 -0.13541
|
|
26 12D-2 0.03887 0.00000 0.00000 -1.08691 0.00000
|
|
27 13D 0 0.00000 -0.17085 0.00000 0.00000 -0.02337
|
|
28 13D+1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.06244 0.00000 0.00000 0.22952
|
|
31 13D-2 -0.24416 0.00000 0.00000 0.07335 0.00000
|
|
32 14D 0 0.00000 0.55837 0.00000 0.00000 -0.56378
|
|
33 14D+1 0.00000 0.00000 0.16987 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.11445 0.00000 0.00000 -0.01895
|
|
36 14D-2 0.39754 0.00000 0.00000 -0.30047 0.00000
|
|
37 15F 0 0.00000 0.06011 0.00000 0.00000 -0.13107
|
|
38 15F+1 0.00000 0.00000 -0.11816 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.14616 0.00000 0.00000 -0.32035
|
|
41 15F-2 0.58096 0.00000 0.00000 0.06770 0.00000
|
|
42 15F+3 0.00000 0.00000 0.13407 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.57178 0.00000 0.00000 0.33613
|
|
45 16F+1 0.00000 0.00000 -0.27466 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.19493 0.00000 0.00000 -0.01703
|
|
48 16F-2 -0.28464 0.00000 0.00000 0.63731 0.00000
|
|
49 16F+3 0.00000 0.00000 0.29971 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.02493 0.00000 0.00000 -0.08333
|
|
52 2S 0.00000 0.17375 0.00000 0.00000 0.76941
|
|
53 3S 0.00000 -2.03869 0.00000 0.00000 -0.33779
|
|
54 4S 0.00000 -0.17351 0.00000 0.00000 -0.09827
|
|
55 5PX -0.08762 0.00000 -1.00400 -1.03028 0.00000
|
|
56 5PY 0.00000 -0.92022 0.00000 0.00000 -0.07791
|
|
57 5PZ 0.00000 -0.17904 0.00000 0.00000 0.71826
|
|
58 6PX 0.25308 0.00000 1.30455 1.30324 0.00000
|
|
59 6PY 0.00000 1.16318 0.00000 0.00000 -0.20350
|
|
60 6PZ 0.00000 0.30898 0.00000 0.00000 -0.64706
|
|
61 7PX -0.60814 0.00000 0.35032 0.55776 0.00000
|
|
62 7PY 0.00000 0.90749 0.00000 0.00000 0.06557
|
|
63 7PZ 0.00000 0.03347 0.00000 0.00000 -0.77285
|
|
64 8D 0 0.00000 -0.14330 0.00000 0.00000 0.22680
|
|
65 8D+1 0.66511 0.00000 0.08426 -0.04180 0.00000
|
|
66 8D-1 0.00000 0.01841 0.00000 0.00000 -0.49893
|
|
67 8D+2 0.00000 -0.31061 0.00000 0.00000 -0.25470
|
|
68 8D-2 -0.56227 0.00000 -0.16624 0.07735 0.00000
|
|
69 9D 0 0.00000 0.35458 0.00000 0.00000 -0.34127
|
|
70 9D+1 -0.25576 0.00000 0.28220 0.42329 0.00000
|
|
71 9D-1 0.00000 0.21222 0.00000 0.00000 0.53306
|
|
72 9D+2 0.00000 0.46370 0.00000 0.00000 0.15637
|
|
73 9D-2 0.24069 0.00000 -0.33714 -0.39935 0.00000
|
|
74 3 H 1S 0.00000 -0.02493 0.00000 0.00000 -0.08333
|
|
75 2S 0.00000 0.17375 0.00000 0.00000 0.76941
|
|
76 3S 0.00000 -2.03869 0.00000 0.00000 -0.33779
|
|
77 4S 0.00000 -0.17351 0.00000 0.00000 -0.09827
|
|
78 5PX 0.08762 0.00000 -1.00400 1.03028 0.00000
|
|
79 5PY 0.00000 0.92022 0.00000 0.00000 0.07791
|
|
80 5PZ 0.00000 -0.17904 0.00000 0.00000 0.71826
|
|
81 6PX -0.25308 0.00000 1.30455 -1.30324 0.00000
|
|
82 6PY 0.00000 -1.16318 0.00000 0.00000 0.20350
|
|
83 6PZ 0.00000 0.30898 0.00000 0.00000 -0.64706
|
|
84 7PX 0.60814 0.00000 0.35032 -0.55776 0.00000
|
|
85 7PY 0.00000 -0.90749 0.00000 0.00000 -0.06557
|
|
86 7PZ 0.00000 0.03347 0.00000 0.00000 -0.77285
|
|
87 8D 0 0.00000 -0.14330 0.00000 0.00000 0.22680
|
|
88 8D+1 -0.66511 0.00000 0.08426 0.04180 0.00000
|
|
89 8D-1 0.00000 -0.01841 0.00000 0.00000 0.49893
|
|
90 8D+2 0.00000 -0.31061 0.00000 0.00000 -0.25470
|
|
91 8D-2 -0.56227 0.00000 0.16624 0.07735 0.00000
|
|
92 9D 0 0.00000 0.35458 0.00000 0.00000 -0.34127
|
|
93 9D+1 0.25576 0.00000 0.28220 -0.42329 0.00000
|
|
94 9D-1 0.00000 -0.21222 0.00000 0.00000 -0.53306
|
|
95 9D+2 0.00000 0.46370 0.00000 0.00000 0.15637
|
|
96 9D-2 0.24069 0.00000 0.33714 -0.39935 0.00000
|
|
91 92 93 94 95
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 4.48857 4.56516 4.73829 4.74447 5.24240
|
|
1 1 P 1S 0.00000 -0.00295 0.00000 -0.01838 0.00000
|
|
2 2S 0.00000 0.09360 0.00000 -1.44606 0.00000
|
|
3 3S 0.00000 0.06910 0.00000 -2.54440 0.00000
|
|
4 4S 0.00000 -0.15554 0.00000 1.48853 0.00000
|
|
5 5S 0.00000 0.94568 0.00000 14.08290 0.00000
|
|
6 6S 0.00000 0.02758 0.00000 2.69465 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.09136 0.00000 -0.00744 0.00000 -0.13964
|
|
9 7PZ 0.00000 -0.12320 0.00000 0.03386 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -1.22283 0.00000 0.59994 0.00000 -5.08936
|
|
12 8PZ 0.00000 -0.94469 0.00000 -1.05188 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.19655 0.00000 -0.22279 0.00000 0.30947
|
|
15 9PZ 0.00000 0.42666 0.00000 -0.18690 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -2.05533 0.00000 -2.22529 0.00000 -5.57392
|
|
18 10PZ 0.00000 -0.46858 0.00000 -6.06363 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.06068 0.00000 -0.39837 0.00000 -0.20503
|
|
21 11PZ 0.00000 0.06242 0.00000 -0.29657 0.00000
|
|
22 12D 0 0.00000 1.17132 0.00000 0.26370 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.33054 0.00000 -0.34005 0.00000 3.65697
|
|
25 12D+2 0.00000 0.53656 0.00000 -1.12552 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.15815 0.00000 0.11758 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.04571 0.00000 -0.48015 0.00000 1.33762
|
|
30 13D+2 0.00000 0.15843 0.00000 -0.04418 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.09391 0.00000 0.49170 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.30825 0.00000 0.67021 0.00000 1.17617
|
|
35 14D+2 0.00000 -0.03814 0.00000 -0.94763 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.63798 0.00000 -0.09987 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.14432 0.00000 0.56040 0.00000 -0.78717
|
|
40 15F+2 0.00000 -0.24160 0.00000 -0.06314 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.04928 0.00000 -0.22067 0.00000 0.35599
|
|
44 16F 0 0.00000 -0.24277 0.00000 0.28949 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.32766 0.00000 -0.11502 0.00000 -0.61463
|
|
47 16F+2 0.00000 -0.09061 0.00000 0.69537 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.23598 0.00000 -0.00029 0.00000 0.17838
|
|
51 2 H 1S -0.03681 0.06578 -0.01812 0.46074 -0.81321
|
|
52 2S 0.25680 -0.14722 -1.06301 -1.97966 4.97500
|
|
53 3S 2.08297 -0.42130 4.33388 -7.29708 6.92627
|
|
54 4S 0.10698 -0.00564 0.54434 -0.38619 0.38120
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.47160 -0.33793 0.87250 -0.36287 0.46313
|
|
57 5PZ -0.91848 -0.34619 -0.46594 0.68549 -0.26942
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.42400 0.88907 -0.54610 0.92552 -2.58398
|
|
60 6PZ 1.23867 0.84173 0.14923 -1.21418 2.28714
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.15004 0.11606 -1.15127 1.09104 -1.39386
|
|
63 7PZ 0.74964 -0.15338 0.86084 -1.13984 1.28383
|
|
64 8D 0 0.04119 0.65118 -0.02174 0.04379 0.24869
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.02461 -0.26124 0.41143 0.36398 -0.86357
|
|
67 8D+2 0.05202 0.47823 0.18288 0.37247 -0.40001
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.49716 0.07866 0.00097 -0.13458 -0.01130
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.19006 0.07503 -0.38345 -0.03138 -0.38859
|
|
72 9D+2 0.17218 0.02533 -0.34904 -0.15495 -0.19491
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.03681 0.06578 0.01812 0.46074 0.81321
|
|
75 2S -0.25680 -0.14722 1.06301 -1.97966 -4.97500
|
|
76 3S -2.08297 -0.42130 -4.33388 -7.29708 -6.92627
|
|
77 4S -0.10698 -0.00564 -0.54434 -0.38619 -0.38120
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY -0.47160 0.33793 0.87250 0.36287 0.46313
|
|
80 5PZ 0.91848 -0.34619 0.46594 0.68549 0.26942
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.42400 -0.88907 -0.54610 -0.92552 -2.58398
|
|
83 6PZ -1.23867 0.84173 -0.14923 -1.21418 -2.28714
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY -0.15004 -0.11606 -1.15127 -1.09104 -1.39386
|
|
86 7PZ -0.74964 -0.15338 -0.86084 -1.13984 -1.28383
|
|
87 8D 0 -0.04119 0.65118 0.02174 0.04379 -0.24869
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.02461 0.26124 0.41143 -0.36398 -0.86357
|
|
90 8D+2 -0.05202 0.47823 -0.18288 0.37247 0.40001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 -0.49716 0.07866 -0.00097 -0.13458 0.01130
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 -0.19006 -0.07503 -0.38345 0.03138 -0.38859
|
|
95 9D+2 -0.17218 0.02533 0.34904 -0.15495 0.19491
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
(A1)--V
|
|
Eigenvalues -- 6.66104
|
|
1 1 P 1S 0.19089
|
|
2 2S 4.20336
|
|
3 3S 10.77006
|
|
4 4S -4.50304
|
|
5 5S 1.89543
|
|
6 6S -0.26348
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ -0.26963
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ -6.46777
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.65522
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.54856
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.12883
|
|
22 12D 0 0.81825
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 -1.34325
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.47596
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 -0.91396
|
|
31 13D-2 0.00000
|
|
32 14D 0 -0.48919
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.42369
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.26040
|
|
38 15F+1 0.00000
|
|
39 15F-1 0.00000
|
|
40 15F+2 1.16462
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000
|
|
43 15F-3 0.00000
|
|
44 16F 0 -0.04763
|
|
45 16F+1 0.00000
|
|
46 16F-1 0.00000
|
|
47 16F+2 -0.17239
|
|
48 16F-2 0.00000
|
|
49 16F+3 0.00000
|
|
50 16F-3 0.00000
|
|
51 2 H 1S 0.72452
|
|
52 2S -4.60933
|
|
53 3S -1.05876
|
|
54 4S -0.03809
|
|
55 5PX 0.00000
|
|
56 5PY -0.16882
|
|
57 5PZ 0.16077
|
|
58 6PX 0.00000
|
|
59 6PY 2.74158
|
|
60 6PZ -2.51503
|
|
61 7PX 0.00000
|
|
62 7PY 0.67438
|
|
63 7PZ -0.94540
|
|
64 8D 0 -0.14033
|
|
65 8D+1 0.00000
|
|
66 8D-1 0.61929
|
|
67 8D+2 0.36238
|
|
68 8D-2 0.00000
|
|
69 9D 0 -0.25902
|
|
70 9D+1 0.00000
|
|
71 9D-1 0.89506
|
|
72 9D+2 0.50012
|
|
73 9D-2 0.00000
|
|
74 3 H 1S 0.72452
|
|
75 2S -4.60933
|
|
76 3S -1.05876
|
|
77 4S -0.03809
|
|
78 5PX 0.00000
|
|
79 5PY 0.16882
|
|
80 5PZ 0.16077
|
|
81 6PX 0.00000
|
|
82 6PY -2.74158
|
|
83 6PZ -2.51503
|
|
84 7PX 0.00000
|
|
85 7PY -0.67438
|
|
86 7PZ -0.94540
|
|
87 8D 0 -0.14033
|
|
88 8D+1 0.00000
|
|
89 8D-1 -0.61929
|
|
90 8D+2 0.36238
|
|
91 8D-2 0.00000
|
|
92 9D 0 -0.25902
|
|
93 9D+1 0.00000
|
|
94 9D-1 -0.89506
|
|
95 9D+2 0.50012
|
|
96 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08143
|
|
2 2S -0.29346 1.06123
|
|
3 3S 0.04414 -0.16614 0.32522
|
|
4 4S -0.01318 0.04366 0.03727 0.00840
|
|
5 5S 0.02390 -0.09456 0.21103 0.02636 0.15665
|
|
6 6S -0.00016 0.00039 -0.00117 0.00025 0.00497
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00322 0.01377 -0.02582 -0.00733 -0.03946
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00742 -0.03036 0.07061 0.01227 0.10150
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00271 -0.01030 0.01981 0.00315 0.02930
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00838 -0.03200 0.06591 0.00983 0.07453
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00065 -0.00250 0.00545 0.00071 0.00455
|
|
22 12D 0 -0.00007 0.00046 -0.00147 -0.00037 -0.00353
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00018 -0.00080 0.00232 0.00057 0.00555
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00011 -0.00036 -0.00006 -0.00020 -0.00262
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00031 0.00108 -0.00177 0.00010 0.00309
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00046 0.00167 -0.00332 -0.00048 -0.00355
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00051 -0.00184 0.00351 0.00044 0.00285
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00006 -0.00023 0.00054 0.00002 -0.00036
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00039 -0.00142 0.00272 0.00018 -0.00014
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00002 0.00004 -0.00006 0.00000 0.00010
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00011 0.00040 -0.00097 -0.00012 -0.00063
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
|
|
52 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
|
|
53 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
|
|
54 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00026 0.00097 -0.00198 -0.00016 -0.00029
|
|
57 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00023 0.00102 -0.00312 -0.00030 -0.00058
|
|
60 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00010 0.00021 0.00039 0.00002 -0.00045
|
|
63 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
|
|
64 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00012 0.00042 -0.00094 -0.00009 -0.00031
|
|
67 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00003 -0.00007 0.00013 -0.00002 -0.00039
|
|
72 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
|
|
75 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
|
|
76 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
|
|
77 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00026 -0.00097 0.00198 0.00016 0.00029
|
|
80 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00023 -0.00102 0.00312 0.00030 0.00058
|
|
83 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00010 -0.00021 -0.00039 -0.00002 0.00045
|
|
86 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
|
|
87 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00012 -0.00042 0.00094 0.00009 0.00031
|
|
90 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 -0.00003 0.00007 -0.00013 0.00002 0.00039
|
|
95 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00169
|
|
7 7PX 0.00000 0.97220
|
|
8 7PY 0.00000 0.00000 0.94936
|
|
9 7PZ -0.00787 0.00000 0.00000 0.95925
|
|
10 8PX 0.00000 -0.12645 0.00000 0.00000 0.29537
|
|
11 8PY 0.00000 0.00000 -0.06503 0.00000 0.00000
|
|
12 8PZ 0.01610 0.00000 0.00000 -0.08279 0.00000
|
|
13 9PX 0.00000 0.04216 0.00000 0.00000 0.08030
|
|
14 9PY 0.00000 0.00000 0.05909 0.00000 0.00000
|
|
15 9PZ 0.00466 0.00000 0.00000 0.05108 0.00000
|
|
16 10PX 0.00000 -0.09290 0.00000 0.00000 0.23019
|
|
17 10PY 0.00000 0.00000 -0.02734 0.00000 0.00000
|
|
18 10PZ 0.00909 0.00000 0.00000 -0.04632 0.00000
|
|
19 11PX 0.00000 -0.00662 0.00000 0.00000 0.01480
|
|
20 11PY 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
21 11PZ 0.00028 0.00000 0.00000 -0.00189 0.00000
|
|
22 12D 0 -0.00075 0.00000 0.00000 0.00550 0.00000
|
|
23 12D+1 0.00000 0.00383 0.00000 0.00000 -0.00503
|
|
24 12D-1 0.00000 0.00000 0.01600 0.00000 0.00000
|
|
25 12D+2 0.00118 0.00000 0.00000 -0.00548 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00076 0.00000 0.00000 0.00230 0.00000
|
|
28 13D+1 0.00000 0.00066 0.00000 0.00000 -0.00370
|
|
29 13D-1 0.00000 0.00000 0.01046 0.00000 0.00000
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94 9D-1 0.00000 -0.00002 -0.00003 0.00000 0.00001
|
|
95 9D+2 0.00000 0.00002 0.00001 0.00000 -0.00001
|
|
96 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00001
|
|
87 8D 0 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00001 0.00000 0.00000 0.00001
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00000
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00003
|
|
95 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08143
|
|
2 2S -0.29346 1.06123
|
|
3 3S 0.04414 -0.16614 0.32522
|
|
4 4S -0.01318 0.04366 0.03727 0.00840
|
|
5 5S 0.02390 -0.09456 0.21103 0.02636 0.15665
|
|
6 6S -0.00016 0.00039 -0.00117 0.00025 0.00497
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00322 0.01377 -0.02582 -0.00733 -0.03946
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00742 -0.03036 0.07061 0.01227 0.10150
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00271 -0.01030 0.01981 0.00315 0.02930
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00838 -0.03200 0.06591 0.00983 0.07453
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00065 -0.00250 0.00545 0.00071 0.00455
|
|
22 12D 0 -0.00007 0.00046 -0.00147 -0.00037 -0.00353
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00018 -0.00080 0.00232 0.00057 0.00555
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00011 -0.00036 -0.00006 -0.00020 -0.00262
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00031 0.00108 -0.00177 0.00010 0.00309
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00046 0.00167 -0.00332 -0.00048 -0.00355
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00051 -0.00184 0.00351 0.00044 0.00285
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00006 -0.00023 0.00054 0.00002 -0.00036
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00039 -0.00142 0.00272 0.00018 -0.00014
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00002 0.00004 -0.00006 0.00000 0.00010
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00011 0.00040 -0.00097 -0.00012 -0.00063
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
|
|
52 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
|
|
53 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
|
|
54 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00026 0.00097 -0.00198 -0.00016 -0.00029
|
|
57 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00023 0.00102 -0.00312 -0.00030 -0.00058
|
|
60 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00010 0.00021 0.00039 0.00002 -0.00045
|
|
63 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
|
|
64 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00012 0.00042 -0.00094 -0.00009 -0.00031
|
|
67 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00003 -0.00007 0.00013 -0.00002 -0.00039
|
|
72 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
|
|
75 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
|
|
76 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
|
|
77 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00026 -0.00097 0.00198 0.00016 0.00029
|
|
80 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00023 -0.00102 0.00312 0.00030 0.00058
|
|
83 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00010 -0.00021 -0.00039 -0.00002 0.00045
|
|
86 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
|
|
87 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00012 -0.00042 0.00094 0.00009 0.00031
|
|
90 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 -0.00003 0.00007 -0.00013 0.00002 0.00039
|
|
95 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00169
|
|
7 7PX 0.00000 0.92249
|
|
8 7PY 0.00000 0.00000 0.94936
|
|
9 7PZ -0.00787 0.00000 0.00000 0.95925
|
|
10 8PX 0.00000 -0.00529 0.00000 0.00000 0.00003
|
|
11 8PY 0.00000 0.00000 -0.06503 0.00000 0.00000
|
|
12 8PZ 0.01610 0.00000 0.00000 -0.08279 0.00000
|
|
13 9PX 0.00000 0.07528 0.00000 0.00000 -0.00043
|
|
14 9PY 0.00000 0.00000 0.05909 0.00000 0.00000
|
|
15 9PZ 0.00466 0.00000 0.00000 0.05108 0.00000
|
|
16 10PX 0.00000 0.00154 0.00000 0.00000 -0.00001
|
|
17 10PY 0.00000 0.00000 -0.02734 0.00000 0.00000
|
|
18 10PZ 0.00909 0.00000 0.00000 -0.04632 0.00000
|
|
19 11PX 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
21 11PZ 0.00028 0.00000 0.00000 -0.00189 0.00000
|
|
22 12D 0 -0.00075 0.00000 0.00000 0.00550 0.00000
|
|
23 12D+1 0.00000 0.00177 0.00000 0.00000 -0.00001
|
|
24 12D-1 0.00000 0.00000 0.01600 0.00000 0.00000
|
|
25 12D+2 0.00118 0.00000 0.00000 -0.00548 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00076 0.00000 0.00000 0.00230 0.00000
|
|
28 13D+1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.01046 0.00000 0.00000
|
|
30 13D+2 0.00125 0.00000 0.00000 -0.00527 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00040 0.00000 0.00000 0.00175 0.00000
|
|
33 14D+1 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
35 14D+2 0.00016 0.00000 0.00000 -0.00116 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00021 0.00000 0.00000 0.00058 0.00000
|
|
38 15F+1 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00277 0.00000 0.00000
|
|
40 15F+2 -0.00057 0.00000 0.00000 0.00213 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
44 16F 0 0.00004 0.00000 0.00000 -0.00027 0.00000
|
|
45 16F+1 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
51 2 H 1S -0.00480 0.00000 -0.02163 0.01875 0.00000
|
|
52 2S -0.00805 0.00000 -0.03135 0.03130 0.00000
|
|
53 3S -0.00396 0.00000 -0.01737 0.01770 0.00000
|
|
54 4S -0.00022 0.00000 -0.00156 0.00091 0.00000
|
|
55 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
56 5PY 0.00030 0.00000 0.00071 -0.00120 0.00000
|
|
57 5PZ -0.00015 0.00000 -0.00118 0.00038 0.00000
|
|
58 6PX 0.00000 0.00086 0.00000 0.00000 0.00000
|
|
59 6PY 0.00044 0.00000 -0.00062 -0.00092 0.00000
|
|
60 6PZ -0.00004 0.00000 -0.00050 -0.00011 0.00000
|
|
61 7PX 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
62 7PY -0.00021 0.00000 0.00045 0.00102 0.00000
|
|
63 7PZ 0.00001 0.00000 0.00046 0.00013 0.00000
|
|
64 8D 0 0.00002 0.00000 -0.00026 -0.00013 0.00000
|
|
65 8D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00009 0.00000 0.00035 -0.00045 0.00000
|
|
67 8D+2 0.00008 0.00000 0.00003 -0.00038 0.00000
|
|
68 8D-2 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00004 0.00000 0.00021 0.00021 0.00000
|
|
70 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.00014 0.00000 -0.00044 0.00037 0.00000
|
|
72 9D+2 -0.00007 0.00000 0.00040 0.00046 0.00000
|
|
73 9D-2 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
74 3 H 1S -0.00480 0.00000 0.02163 0.01875 0.00000
|
|
75 2S -0.00805 0.00000 0.03135 0.03130 0.00000
|
|
76 3S -0.00396 0.00000 0.01737 0.01770 0.00000
|
|
77 4S -0.00022 0.00000 0.00156 0.00091 0.00000
|
|
78 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
79 5PY -0.00030 0.00000 0.00071 0.00120 0.00000
|
|
80 5PZ -0.00015 0.00000 0.00118 0.00038 0.00000
|
|
81 6PX 0.00000 0.00086 0.00000 0.00000 0.00000
|
|
82 6PY -0.00044 0.00000 -0.00062 0.00092 0.00000
|
|
83 6PZ -0.00004 0.00000 0.00050 -0.00011 0.00000
|
|
84 7PX 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
85 7PY 0.00021 0.00000 0.00045 -0.00102 0.00000
|
|
86 7PZ 0.00001 0.00000 -0.00046 0.00013 0.00000
|
|
87 8D 0 0.00002 0.00000 0.00026 -0.00013 0.00000
|
|
88 8D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00009 0.00000 0.00035 0.00045 0.00000
|
|
90 8D+2 0.00008 0.00000 -0.00003 -0.00038 0.00000
|
|
91 8D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00004 0.00000 -0.00021 0.00021 0.00000
|
|
93 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00014 0.00000 -0.00044 -0.00037 0.00000
|
|
95 9D+2 -0.00007 0.00000 -0.00040 0.00046 0.00000
|
|
96 9D-2 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.13324
|
|
12 8PZ 0.00000 0.17386
|
|
13 9PX 0.00000 0.00000 0.00614
|
|
14 9PY 0.03572 0.00000 0.00000 0.01596
|
|
15 9PZ 0.00000 0.05017 0.00000 0.00000 0.02060
|
|
16 10PX 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
17 10PY 0.05967 0.00000 0.00000 0.01615 0.00000
|
|
18 10PZ 0.00000 0.10476 0.00000 0.00000 0.03043
|
|
19 11PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
20 11PY -0.00305 0.00000 0.00000 -0.00087 0.00000
|
|
21 11PZ 0.00000 0.00405 0.00000 0.00000 0.00115
|
|
22 12D 0 0.00000 -0.00767 0.00000 0.00000 -0.00207
|
|
23 12D+1 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
24 12D-1 -0.02938 0.00000 0.00000 -0.00774 0.00000
|
|
25 12D+2 0.00000 0.01203 0.00000 0.00000 0.00350
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00734 0.00000 0.00000 -0.00223
|
|
28 13D+1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
29 13D-1 -0.02627 0.00000 0.00000 -0.00724 0.00000
|
|
30 13D+2 0.00000 0.01168 0.00000 0.00000 0.00342
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00469 0.00000 0.00000 -0.00139
|
|
33 14D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
34 14D-1 -0.00419 0.00000 0.00000 -0.00111 0.00000
|
|
35 14D+2 0.00000 0.00240 0.00000 0.00000 0.00068
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00191 0.00000 0.00000 -0.00058
|
|
38 15F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
39 15F-1 0.00626 0.00000 0.00000 0.00170 0.00000
|
|
40 15F+2 0.00000 -0.00483 0.00000 0.00000 -0.00143
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
43 15F-3 -0.00290 0.00000 0.00000 -0.00078 0.00000
|
|
44 16F 0 0.00000 0.00039 0.00000 0.00000 0.00011
|
|
45 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
46 16F-1 0.00122 0.00000 0.00000 0.00026 0.00000
|
|
47 16F+2 0.00000 -0.00021 0.00000 0.00000 -0.00003
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
50 16F-3 -0.00034 0.00000 0.00000 -0.00007 0.00000
|
|
51 2 H 1S 0.04923 -0.04080 0.00000 0.01340 -0.01199
|
|
52 2S 0.07594 -0.07053 0.00000 0.02084 -0.02078
|
|
53 3S 0.04048 -0.03967 0.00000 0.01105 -0.01159
|
|
54 4S 0.00445 -0.00179 0.00000 0.00125 -0.00052
|
|
55 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
56 5PY -0.00160 0.00242 0.00000 -0.00044 0.00071
|
|
57 5PZ 0.00260 -0.00077 0.00000 0.00070 -0.00023
|
|
58 6PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
59 6PY 0.00123 0.00345 0.00000 0.00033 0.00108
|
|
60 6PZ 0.00224 0.00105 0.00000 0.00065 0.00031
|
|
61 7PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
62 7PY -0.00065 -0.00192 0.00000 -0.00016 -0.00055
|
|
63 7PZ -0.00083 -0.00030 0.00000 -0.00022 -0.00008
|
|
64 8D 0 0.00044 0.00027 0.00000 0.00011 0.00008
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00028 0.00066 0.00000 -0.00006 0.00019
|
|
67 8D+2 0.00016 0.00065 0.00000 0.00005 0.00018
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.00014 0.00047 0.00000 -0.00003 0.00017
|
|
70 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
71 9D-1 0.00134 -0.00132 0.00000 0.00038 -0.00040
|
|
72 9D+2 0.00027 -0.00064 0.00000 0.00012 -0.00017
|
|
73 9D-2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
74 3 H 1S -0.04923 -0.04080 0.00000 -0.01340 -0.01199
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00005 -0.00003 0.00000 0.00005 -0.00002
|
|
86 7PZ 0.00000 0.00000 0.00000 0.00003 -0.00001
|
|
87 8D 0 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00002 0.00001 0.00000 -0.00003 0.00001
|
|
90 8D+2 0.00002 -0.00001 0.00000 0.00002 -0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00001 0.00001 0.00000 0.00005 0.00002
|
|
95 9D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00000
|
|
62 7PY 0.00000 0.00003
|
|
63 7PZ 0.00000 0.00000 0.00001
|
|
64 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
67 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 0.00085 0.00017 -0.00019 0.00000
|
|
75 2S 0.00000 0.00138 0.00030 -0.00031 0.00000
|
|
76 3S 0.00000 0.00068 0.00027 -0.00019 0.00000
|
|
77 4S 0.00000 0.00005 0.00002 -0.00002 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00005 0.00000 -0.00001 0.00000
|
|
80 5PZ 0.00000 0.00003 0.00000 -0.00001 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00000 0.00005 -0.00003 0.00000 0.00000
|
|
83 6PZ 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
86 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.00002 -0.00001 0.00001 0.00000
|
|
95 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 8D-1 0.00001
|
|
67 8D+2 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S -0.00021 -0.00029 0.00000 -0.00006 0.00000
|
|
75 2S -0.00035 -0.00047 0.00000 -0.00011 0.00000
|
|
76 3S -0.00011 -0.00022 0.00000 -0.00007 0.00000
|
|
77 4S -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
80 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY -0.00003 -0.00002 0.00000 -0.00001 0.00000
|
|
83 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00001 0.00001 0.00000 0.00001 0.00000
|
|
86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
90 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 9D-1 0.00003
|
|
72 9D+2 0.00001 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000
|
|
74 3 H 1S -0.00010 0.00011 0.00000 0.03302
|
|
75 2S -0.00010 0.00020 0.00000 0.05238 0.08340
|
|
76 3S -0.00008 0.00008 0.00000 0.02574 0.04134
|
|
77 4S -0.00003 0.00000 0.00000 0.00233 0.00366
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00001 0.00001 0.00000 0.00155 0.00248
|
|
80 5PZ -0.00001 0.00000 0.00000 0.00152 0.00236
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00005 0.00002 0.00000 0.00096 0.00160
|
|
83 6PZ -0.00002 0.00000 0.00000 0.00128 0.00189
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY -0.00002 -0.00001 0.00000 -0.00037 -0.00064
|
|
86 7PZ 0.00001 0.00000 0.00000 -0.00044 -0.00065
|
|
87 8D 0 -0.00001 0.00000 0.00000 0.00013 0.00019
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00042 0.00067
|
|
90 8D+2 -0.00001 0.00000 0.00000 -0.00018 -0.00029
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 -0.00016 -0.00027
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 -0.00089 -0.00143
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00032 0.00051
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.02177
|
|
77 4S 0.00184 0.00018
|
|
78 5PX 0.00000 0.00000 0.00000
|
|
79 5PY 0.00115 0.00010 0.00000 0.00008
|
|
80 5PZ 0.00107 0.00011 0.00000 0.00007 0.00008
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00058 0.00003 0.00000 0.00008 0.00004
|
|
83 6PZ 0.00064 0.00010 0.00000 0.00006 0.00009
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY -0.00028 -0.00001 0.00000 -0.00003 -0.00001
|
|
86 7PZ -0.00024 -0.00003 0.00000 -0.00002 -0.00003
|
|
87 8D 0 0.00008 0.00001 0.00000 0.00000 0.00001
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00028 0.00002 0.00000 0.00002 0.00002
|
|
90 8D+2 -0.00012 -0.00001 0.00000 -0.00001 -0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 -0.00015 -0.00001 0.00000 -0.00001 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 -0.00073 -0.00006 0.00000 -0.00004 -0.00004
|
|
95 9D+2 0.00025 0.00002 0.00000 0.00002 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00000
|
|
82 6PY 0.00000 0.00015
|
|
83 6PZ 0.00000 0.00004 0.00014
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00006 0.00000 0.00000 0.00003
|
|
86 7PZ 0.00000 -0.00001 -0.00004 0.00000 0.00000
|
|
87 8D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00003 0.00002 0.00000 -0.00001
|
|
90 8D+2 0.00000 -0.00002 0.00000 0.00000 0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 -0.00002 -0.00003 0.00000 0.00001
|
|
95 9D+2 0.00000 0.00002 0.00001 0.00000 -0.00001
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00001
|
|
87 8D 0 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 -0.00001 0.00000 0.00000 0.00001
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00000
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00003
|
|
95 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16286
|
|
2 2S -0.15822 2.12247
|
|
3 3S -0.00314 -0.04674 0.65044
|
|
4 4S -0.00342 0.06154 0.05327 0.01679
|
|
5 5S 0.00172 -0.04720 0.36167 0.03132 0.31329
|
|
6 6S -0.00001 0.00010 -0.00134 0.00017 0.00846
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 H 1S 0.00000 -0.00007 0.00654 0.00014 -0.00046
|
|
52 2S 0.00006 -0.00176 0.02103 0.00065 -0.00695
|
|
53 3S 0.00001 0.00005 -0.00512 -0.00103 -0.02311
|
|
54 4S 0.00000 -0.00008 0.00093 0.00004 0.00012
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00001 0.00040 0.00002 0.00003
|
|
57 5PZ 0.00000 -0.00001 0.00050 0.00003 0.00013
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00001 -0.00021 0.00188 0.00015 0.00024
|
|
60 6PZ 0.00002 -0.00048 0.00331 0.00033 0.00147
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -0.00006 -0.00034 -0.00001 0.00038
|
|
63 7PZ 0.00000 0.00011 -0.00140 -0.00014 -0.00088
|
|
64 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00003 0.00018 0.00002 0.00002
|
|
67 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.00002 0.00003 0.00001 0.00002
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00003 -0.00009 0.00001 0.00013
|
|
72 9D+2 0.00000 0.00005 -0.00008 0.00000 0.00002
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00007 0.00654 0.00014 -0.00046
|
|
75 2S 0.00006 -0.00176 0.02103 0.00065 -0.00695
|
|
76 3S 0.00001 0.00005 -0.00512 -0.00103 -0.02311
|
|
77 4S 0.00000 -0.00008 0.00093 0.00004 0.00012
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 -0.00001 0.00040 0.00002 0.00003
|
|
80 5PZ 0.00000 -0.00001 0.00050 0.00003 0.00013
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6PY 0.00001 -0.00021 0.00188 0.00015 0.00024
|
|
83 6PZ 0.00002 -0.00048 0.00331 0.00033 0.00147
|
|
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00006 -0.00034 -0.00001 0.00038
|
|
86 7PZ 0.00000 0.00011 -0.00140 -0.00014 -0.00088
|
|
87 8D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 -0.00003 0.00018 0.00002 0.00002
|
|
90 8D+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 -0.00002 0.00003 0.00001 0.00002
|
|
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00003 -0.00009 0.00001 0.00013
|
|
95 9D+2 0.00000 0.00005 -0.00008 0.00000 0.00002
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00338
|
|
7 7PX 0.00000 1.89469
|
|
8 7PY 0.00000 0.00000 1.89872
|
|
9 7PZ 0.00000 0.00000 0.00000 1.91849
|
|
10 8PX 0.00000 -0.01970 0.00000 0.00000 0.29541
|
|
11 8PY 0.00000 0.00000 -0.01945 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02476 0.00000
|
|
13 9PX 0.00000 0.05680 0.00000 0.00000 0.05662
|
|
14 9PY 0.00000 0.00000 0.05716 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.04941 0.00000
|
|
16 10PX 0.00000 -0.00534 0.00000 0.00000 0.16292
|
|
17 10PY 0.00000 0.00000 -0.00320 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00542 0.00000
|
|
19 11PX 0.00000 -0.00011 0.00000 0.00000 0.00399
|
|
20 11PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00018 -0.00003 0.00000 0.00000 0.00002
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75 2S 0.00028 -0.00004 0.00000 0.00000 0.00004
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76 3S 0.00004 0.00000 0.00000 0.00000 0.00001
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77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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80 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
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82 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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83 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 2 H 1S 0.06604
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52 2S 0.07400 0.16681
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53 3S 0.01923 0.06523 0.04354
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54 4S 0.00067 0.00272 0.00261 0.00036
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55 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
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56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
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59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 -0.00011 -0.00076 -0.00019 0.00000
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75 2S -0.00011 -0.00057 -0.00237 -0.00074 0.00000
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76 3S -0.00076 -0.00237 -0.00263 -0.00091 0.00000
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77 4S -0.00019 -0.00074 -0.00091 -0.00019 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 0.00003 0.00002 0.00000 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 6PY 0.00013 0.00093 0.00058 0.00001 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY -0.00035 -0.00128 -0.00078 -0.00003 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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87 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00003 0.00001 0.00000 0.00000
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92 9D 0 0.00001 0.00004 0.00001 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9D+2 -0.00003 -0.00011 -0.00003 0.00000 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 5PY 0.00017
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57 5PZ 0.00000 0.00016
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58 6PX 0.00000 0.00000 0.00027
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59 6PY 0.00010 0.00000 0.00000 0.00030
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60 6PZ 0.00000 0.00011 0.00000 0.00000 0.00027
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61 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
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62 7PY -0.00001 0.00000 0.00000 -0.00007 0.00000
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63 7PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005
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64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 0.00000 0.00000 0.00013 0.00000
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75 2S 0.00003 0.00000 0.00000 0.00093 0.00000
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76 3S 0.00002 0.00000 0.00000 0.00058 0.00000
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77 4S 0.00000 0.00000 0.00000 0.00001 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
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82 6PY 0.00001 0.00000 0.00000 0.00007 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY -0.00001 0.00000 0.00000 -0.00003 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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95 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 7PX 0.00000
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62 7PY 0.00000 0.00006
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63 7PZ 0.00000 0.00000 0.00003
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64 8D 0 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000
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75 2S 0.00000 -0.00128 0.00000 0.00001 0.00000
|
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76 3S 0.00000 -0.00078 0.00000 0.00001 0.00000
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77 4S 0.00000 -0.00003 0.00000 0.00000 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 6PY 0.00000 -0.00003 0.00000 0.00000 0.00000
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83 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 67 68 69 70
|
|
66 8D-1 0.00002
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|
67 8D+2 0.00000 0.00001
|
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68 8D-2 0.00000 0.00000 0.00000
|
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69 9D 0 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000
|
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75 2S 0.00000 0.00003 0.00000 0.00004 0.00000
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76 3S 0.00000 0.00001 0.00000 0.00001 0.00000
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77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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82 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 72 73 74 75
|
|
71 9D-1 0.00005
|
|
72 9D+2 0.00000 0.00001
|
|
73 9D-2 0.00000 0.00000 0.00000
|
|
74 3 H 1S 0.00000 -0.00003 0.00000 0.06604
|
|
75 2S 0.00000 -0.00011 0.00000 0.07400 0.16681
|
|
76 3S 0.00000 -0.00003 0.00000 0.01923 0.06523
|
|
77 4S 0.00000 0.00000 0.00000 0.00067 0.00272
|
|
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
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83 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.04354
|
|
77 4S 0.00261 0.00036
|
|
78 5PX 0.00000 0.00000 0.00002
|
|
79 5PY 0.00000 0.00000 0.00000 0.00017
|
|
80 5PZ 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
81 6PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
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82 6PY 0.00000 0.00000 0.00000 0.00010 0.00000
|
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
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84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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86 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6PX 0.00027
|
|
82 6PY 0.00000 0.00030
|
|
83 6PZ 0.00000 0.00000 0.00027
|
|
84 7PX 0.00001 0.00000 0.00000 0.00000
|
|
85 7PY 0.00000 -0.00007 0.00000 0.00000 0.00006
|
|
86 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
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87 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 7PZ 0.00003
|
|
87 8D 0 0.00000 0.00000
|
|
88 8D+1 0.00000 0.00000 0.00000
|
|
89 8D-1 0.00000 0.00000 0.00000 0.00002
|
|
90 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 8D-2 0.00000
|
|
92 9D 0 0.00000 0.00000
|
|
93 9D+1 0.00000 0.00000 0.00000
|
|
94 9D-1 0.00000 0.00000 0.00000 0.00005
|
|
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 9D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99999 0.99999 0.99999 0.00000
|
|
2 2S 1.92695 0.96347 0.96347 0.00000
|
|
3 3S 1.06981 0.53490 0.53490 0.00000
|
|
4 4S 0.16012 0.08006 0.08006 0.00000
|
|
5 5S 0.61159 0.30580 0.30580 0.00000
|
|
6 6S -0.01615 -0.00808 -0.00808 0.00000
|
|
7 7PX 1.92647 0.96810 0.95837 0.00973
|
|
8 7PY 1.92812 0.96406 0.96406 0.00000
|
|
9 7PZ 1.93260 0.96630 0.96630 0.00000
|
|
10 8PX 0.50642 0.50750 -0.00108 0.50858
|
|
11 8PY 0.57908 0.28954 0.28954 0.00000
|
|
12 8PZ 0.72311 0.36156 0.36156 0.00000
|
|
13 9PX 0.16836 0.12601 0.04235 0.08366
|
|
14 9PY 0.17101 0.08550 0.08550 0.00000
|
|
15 9PZ 0.20171 0.10085 0.10085 0.00000
|
|
16 10PX 0.36980 0.36967 0.00013 0.36955
|
|
17 10PY 0.25086 0.12543 0.12543 0.00000
|
|
18 10PZ 0.41409 0.20705 0.20705 0.00000
|
|
19 11PX 0.01293 0.01294 -0.00001 0.01295
|
|
20 11PY -0.00671 -0.00336 -0.00336 0.00000
|
|
21 11PZ 0.00824 0.00412 0.00412 0.00000
|
|
22 12D 0 0.00423 0.00212 0.00212 0.00000
|
|
23 12D+1 0.00031 0.00031 0.00000 0.00031
|
|
24 12D-1 0.07137 0.03569 0.03569 0.00000
|
|
25 12D+2 0.01087 0.00543 0.00543 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00257 0.00128 0.00128 0.00000
|
|
28 13D+1 0.00015 0.00015 0.00000 0.00015
|
|
29 13D-1 0.03811 0.01905 0.01905 0.00000
|
|
30 13D+2 0.00706 0.00353 0.00353 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00165 0.00082 0.00082 0.00000
|
|
33 14D+1 0.00023 0.00023 0.00000 0.00023
|
|
34 14D-1 0.00731 0.00366 0.00366 0.00000
|
|
35 14D+2 0.00099 0.00049 0.00049 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00038 0.00019 0.00019 0.00000
|
|
38 15F+1 0.00002 0.00002 0.00000 0.00001
|
|
39 15F-1 0.00476 0.00238 0.00238 0.00000
|
|
40 15F+2 0.00406 0.00203 0.00203 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.00001 -0.00001 0.00000 -0.00001
|
|
43 15F-3 0.00109 0.00055 0.00055 0.00000
|
|
44 16F 0 -0.00008 -0.00004 -0.00004 0.00000
|
|
45 16F+1 0.00001 0.00001 0.00000 0.00001
|
|
46 16F-1 0.00106 0.00053 0.00053 0.00000
|
|
47 16F+2 -0.00013 -0.00007 -0.00007 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.00001 -0.00001 0.00000 -0.00001
|
|
50 16F-3 0.00015 0.00007 0.00007 0.00000
|
|
51 2 H 1S 0.23653 0.11827 0.11827 0.00000
|
|
52 2S 0.51424 0.25712 0.25712 0.00000
|
|
53 3S 0.17453 0.08727 0.08727 0.00000
|
|
54 4S 0.00662 0.00331 0.00331 0.00000
|
|
55 5PX 0.00049 0.00049 0.00000 0.00049
|
|
56 5PY 0.00218 0.00109 0.00109 0.00000
|
|
57 5PZ 0.00228 0.00114 0.00114 0.00000
|
|
58 6PX 0.00562 0.00559 0.00003 0.00556
|
|
59 6PY 0.00743 0.00372 0.00372 0.00000
|
|
60 6PZ 0.00746 0.00373 0.00373 0.00000
|
|
61 7PX 0.00043 0.00041 0.00002 0.00040
|
|
62 7PY -0.00444 -0.00222 -0.00222 0.00000
|
|
63 7PZ -0.00329 -0.00165 -0.00165 0.00000
|
|
64 8D 0 0.00021 0.00010 0.00010 0.00000
|
|
65 8D+1 0.00011 0.00011 0.00000 0.00011
|
|
66 8D-1 0.00036 0.00018 0.00018 0.00000
|
|
67 8D+2 0.00024 0.00012 0.00012 0.00000
|
|
68 8D-2 0.00012 0.00012 0.00000 0.00012
|
|
69 9D 0 0.00055 0.00028 0.00028 0.00000
|
|
70 9D+1 0.00052 0.00049 0.00003 0.00045
|
|
71 9D-1 0.00053 0.00026 0.00026 0.00000
|
|
72 9D+2 -0.00035 -0.00017 -0.00017 0.00000
|
|
73 9D-2 0.00037 0.00033 0.00004 0.00028
|
|
74 3 H 1S 0.23653 0.11827 0.11827 0.00000
|
|
75 2S 0.51424 0.25712 0.25712 0.00000
|
|
76 3S 0.17453 0.08727 0.08727 0.00000
|
|
77 4S 0.00662 0.00331 0.00331 0.00000
|
|
78 5PX 0.00049 0.00049 0.00000 0.00049
|
|
79 5PY 0.00218 0.00109 0.00109 0.00000
|
|
80 5PZ 0.00228 0.00114 0.00114 0.00000
|
|
81 6PX 0.00562 0.00559 0.00003 0.00556
|
|
82 6PY 0.00743 0.00372 0.00372 0.00000
|
|
83 6PZ 0.00746 0.00373 0.00373 0.00000
|
|
84 7PX 0.00043 0.00041 0.00002 0.00040
|
|
85 7PY -0.00444 -0.00222 -0.00222 0.00000
|
|
86 7PZ -0.00329 -0.00165 -0.00165 0.00000
|
|
87 8D 0 0.00021 0.00010 0.00010 0.00000
|
|
88 8D+1 0.00011 0.00011 0.00000 0.00011
|
|
89 8D-1 0.00036 0.00018 0.00018 0.00000
|
|
90 8D+2 0.00024 0.00012 0.00012 0.00000
|
|
91 8D-2 0.00012 0.00012 0.00000 0.00012
|
|
92 9D 0 0.00055 0.00028 0.00028 0.00000
|
|
93 9D+1 0.00052 0.00049 0.00003 0.00045
|
|
94 9D-1 0.00053 0.00026 0.00026 0.00000
|
|
95 9D+2 -0.00035 -0.00017 -0.00017 0.00000
|
|
96 9D-2 0.00037 0.00033 0.00004 0.00028
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 P 14.373330 0.360590 0.360590
|
|
2 H 0.360590 0.607251 -0.015096
|
|
3 H 0.360590 -0.015096 0.607251
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 P 0.971186 0.006985 0.006985
|
|
2 H 0.006985 0.000408 0.000029
|
|
3 H 0.006985 0.000029 0.000408
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P -0.094510 0.985155
|
|
2 H 0.047255 0.007422
|
|
3 H 0.047255 0.007422
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 47.3541
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.6368 Tot= 0.6368
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -15.3578 YY= -14.1206 ZZ= -15.7734
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2738 YY= 0.9633 ZZ= -0.6895
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2021 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.4335 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1360 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.2674 YYYY= -30.8068 ZZZZ= -34.7494 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.4089 XXZZ= -10.0148 YYZZ= -10.0722
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.138424588818D+01 E-N=-8.372137383982D+02 KE= 3.418327352573D+02
|
|
Symmetry A1 KE= 2.794139866022D+02
|
|
Symmetry A2 KE= 3.948765170000D-32
|
|
Symmetry B1 KE= 3.083777553814D+01
|
|
Symmetry B2 KE= 3.158097311694D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.961515 106.215066
|
|
2 (A1)--O -7.503569 15.863634
|
|
3 (B2)--O -5.407376 14.768986
|
|
4 (A1)--O -5.393791 14.786010
|
|
5 (B1)--O -5.393065 14.766442
|
|
6 (A1)--O -0.851759 1.503682
|
|
7 (B2)--O -0.526700 1.021500
|
|
8 (A1)--O -0.436032 1.338602
|
|
9 (B1)--O -0.365543 1.304891
|
|
10 (A1)--V 0.029769 0.084465
|
|
11 (B2)--V 0.053439 0.076805
|
|
12 (A1)--V 0.081283 0.142891
|
|
13 (B1)--V 0.085355 0.170719
|
|
14 (B2)--V 0.091069 0.176668
|
|
15 (A1)--V 0.139211 0.407106
|
|
16 (B2)--V 0.165202 0.623304
|
|
17 (A1)--V 0.168102 0.373435
|
|
18 (A1)--V 0.196534 0.290938
|
|
19 (A2)--V 0.199253 0.286740
|
|
20 (B1)--V 0.199348 0.287389
|
|
21 (B2)--V 0.279281 0.422204
|
|
22 (A1)--V 0.302366 0.423258
|
|
23 (B2)--V 0.314699 0.414737
|
|
24 (A1)--V 0.317456 0.441364
|
|
25 (A2)--V 0.331831 0.350747
|
|
26 (B1)--V 0.333436 0.420496
|
|
27 (B2)--V 0.356026 0.565125
|
|
28 (A1)--V 0.359428 0.929967
|
|
29 (B1)--V 0.511183 1.181967
|
|
30 (A1)--V 0.518217 0.783361
|
|
31 (B2)--V 0.537232 1.015682
|
|
32 (A1)--V 0.550507 1.117632
|
|
33 (A2)--V 0.561655 0.960919
|
|
34 (A1)--V 0.567956 1.057608
|
|
35 (B1)--V 0.572906 0.971714
|
|
36 (B1)--V 0.645989 0.712635
|
|
37 (B2)--V 0.693754 0.912573
|
|
38 (A1)--V 0.695807 0.962859
|
|
39 (B2)--V 0.737614 0.866982
|
|
40 (A1)--V 0.753506 0.910459
|
|
41 (B1)--V 0.755614 0.865008
|
|
42 (A2)--V 0.762631 0.852562
|
|
43 (B2)--V 0.765726 1.211882
|
|
44 (A1)--V 0.864883 1.718968
|
|
45 (A1)--V 0.944070 1.381901
|
|
46 (B2)--V 0.961403 1.127880
|
|
47 (B2)--V 0.997972 1.071650
|
|
48 (A2)--V 1.012059 1.071996
|
|
49 (B1)--V 1.013289 1.075968
|
|
50 (A1)--V 1.020858 1.130497
|
|
51 (A2)--V 1.076479 1.177187
|
|
52 (B1)--V 1.087365 1.193577
|
|
53 (A1)--V 1.121953 1.261449
|
|
54 (B2)--V 1.215495 1.502997
|
|
55 (B2)--V 1.238582 1.670398
|
|
56 (A1)--V 1.414935 2.439394
|
|
57 (B2)--V 1.504007 1.819371
|
|
58 (A2)--V 1.504875 1.742805
|
|
59 (B1)--V 1.512708 2.047753
|
|
60 (A1)--V 1.564897 2.044186
|
|
61 (A1)--V 1.613313 2.449596
|
|
62 (B2)--V 1.651767 2.384815
|
|
63 (A2)--V 1.668245 2.733045
|
|
64 (B1)--V 1.674851 2.741800
|
|
65 (A1)--V 1.701790 2.665554
|
|
66 (B1)--V 1.872991 2.360365
|
|
67 (A1)--V 1.875322 2.678404
|
|
68 (B2)--V 1.883977 2.622028
|
|
69 (B1)--V 1.985617 3.161818
|
|
70 (A1)--V 2.090806 3.743544
|
|
71 (B2)--V 2.129063 2.727644
|
|
72 (A2)--V 2.186866 2.657225
|
|
73 (A1)--V 2.305554 3.061163
|
|
74 (B2)--V 2.352100 3.781299
|
|
75 (B1)--V 2.530330 7.182951
|
|
76 (A1)--V 2.693674 6.964698
|
|
77 (B2)--V 2.889084 6.326889
|
|
78 (A1)--V 3.324564 5.388593
|
|
79 (B2)--V 3.465610 6.064380
|
|
80 (A2)--V 3.898809 4.177306
|
|
81 (B2)--V 3.948298 4.252481
|
|
82 (A1)--V 3.969154 4.321060
|
|
83 (B1)--V 4.027341 4.314315
|
|
84 (B2)--V 4.146944 4.495516
|
|
85 (B1)--V 4.213590 4.624025
|
|
86 (A2)--V 4.236625 4.614012
|
|
87 (A1)--V 4.415076 5.053119
|
|
88 (B1)--V 4.418927 5.008606
|
|
89 (A2)--V 4.464850 5.033368
|
|
90 (A1)--V 4.468178 5.992459
|
|
91 (B2)--V 4.488574 5.080563
|
|
92 (A1)--V 4.565160 5.071975
|
|
93 (B2)--V 4.738286 5.487106
|
|
94 (A1)--V 4.744472 6.826910
|
|
95 (B2)--V 5.242399 6.039337
|
|
96 (A1)--V 6.661037 11.317502
|
|
Total kinetic energy from orbitals= 3.431376261894D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 2.519086 -1.259254 -1.259832
|
|
2 Atom 0.006098 -0.001520 -0.004578
|
|
3 Atom 0.006098 -0.001520 -0.004578
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.026640
|
|
3 Atom 0.000000 0.000000 0.026640
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.2598 -272.355 -97.183 -90.848 0.0000 0.0000 1.0000
|
|
1 P(31) Bbb -1.2593 -272.230 -97.139 -90.806 0.0000 1.0000 0.0000
|
|
Bcc 2.5191 544.586 194.322 181.654 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0297 -15.864 -5.661 -5.292 0.0000 0.6865 0.7271
|
|
2 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000
|
|
Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 -0.6865
|
|
|
|
Baa -0.0297 -15.864 -5.661 -5.292 0.0000 -0.6865 0.7271
|
|
3 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000
|
|
Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 0.6865
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 9.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2P1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1
|
|
,1.42692167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Versi
|
|
on=ES64L-G09RevD.01\State=2-B1\HF=-341.8818233\MP2=-342.0283896\MP3=-3
|
|
42.0511637\PUHF=-341.8818233\PMP2-0=-342.0283896\MP4SDQ=-342.0537015\C
|
|
CSD=-342.053763\CCSD(T)=-342.0598758\RMSD=8.378e-09\PG=C02V [C2(P1),SG
|
|
V(H2)]\\@
|
|
|
|
|
|
IF NO USE IS MADE OF THE LABOR OF PAST AGES,
|
|
THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE.
|
|
|
|
-- CICERO
|
|
Job cpu time: 0 days 1 hours 50 minutes 11.2 seconds.
|
|
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 09:20:51 2019.
|