7981 lines
537 KiB
Plaintext
7981 lines
537 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH3.inp
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Output=NH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131336.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131337.
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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 08:32:48 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 = 1
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N
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X 1 1.
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H 1 RNH 2 XNH
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H 1 RNH 2 XNH 3 120. 0
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H 1 RNH 2 XNH 3 240. 0
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Variables:
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RNH 1.01719
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XNH 113.26167
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 14 1 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 2 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 08:32:48 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 7 0 0.000000 0.000000 0.000000
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2 1 0 0.934507 0.000000 -0.401722
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3 1 0 -0.467254 -0.809307 -0.401722
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4 1 0 -0.467254 0.809307 -0.401722
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 N 0.000000
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2 H 1.017194 0.000000
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3 H 1.017194 1.618614 0.000000
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4 H 1.017194 1.618614 1.618614 0.000000
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Stoichiometry H3N
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Framework group C3V[C3(N),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 7 0 0.000000 0.000000 0.120516
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2 1 0 0.000000 0.934507 -0.281205
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3 1 0 0.809307 -0.467254 -0.281205
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4 1 0 -0.809307 -0.467254 -0.281205
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---------------------------------------------------------------------
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Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
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Leave Link 202 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 63 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972
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0.5760000000D-01 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.227743117972
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.227743117972
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.227743117972
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.227743117972
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0.4910000000D-01 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.227743117972
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.227743117972
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.227743117972
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0.1510000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.227743117972
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0.1093000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.227743117972
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0.3640000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.765963069361 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.765963069361 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.765963069361 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.765963069361 -0.531400608601
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.765963069361 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.765963069361 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.765963069361 -0.531400608601
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.765963069361 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.765963069361 -0.531400608601
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 1.529368880212 -0.882981534680 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 25 S 1 bf 71 - 71 1.529368880212 -0.882981534680 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 1.529368880212 -0.882981534680 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 1.529368880212 -0.882981534680 -0.531400608601
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 1.529368880212 -0.882981534680 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 1.529368880212 -0.882981534680 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 1.529368880212 -0.882981534680 -0.531400608601
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 1.529368880212 -0.882981534680 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 1.529368880212 -0.882981534680 -0.531400608601
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 33 S 3 bf 93 - 93 -1.529368880212 -0.882981534680 -0.531400608601
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 34 S 1 bf 94 - 94 -1.529368880212 -0.882981534680 -0.531400608601
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 35 S 1 bf 95 - 95 -1.529368880212 -0.882981534680 -0.531400608601
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 36 S 1 bf 96 - 96 -1.529368880212 -0.882981534680 -0.531400608601
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 37 P 1 bf 97 - 99 -1.529368880212 -0.882981534680 -0.531400608601
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 38 P 1 bf 100 - 102 -1.529368880212 -0.882981534680 -0.531400608601
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 39 P 1 bf 103 - 105 -1.529368880212 -0.882981534680 -0.531400608601
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 40 D 1 bf 106 - 110 -1.529368880212 -0.882981534680 -0.531400608601
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 41 D 1 bf 111 - 115 -1.529368880212 -0.882981534680 -0.531400608601
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0.2470000000D+00 0.1000000000D+01
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There are 80 symmetry adapted cartesian basis functions of A' symmetry.
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There are 50 symmetry adapted cartesian basis functions of A" symmetry.
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There are 69 symmetry adapted basis functions of A' symmetry.
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There are 46 symmetry adapted basis functions of A" symmetry.
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115 basis functions, 153 primitive gaussians, 130 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 11.9056721986 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 115 RedAO= T EigKep= 2.88D-04 NBF= 69 46
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46
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Leave Link 302 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 4.4
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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 08:32:48 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= 1.14D+04 ExpMxC= 3.89D+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= -56.3532619322728
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E)
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(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
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(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E)
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(E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
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(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E)
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(A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E)
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(E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E)
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(E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E)
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(E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 08:32:49 2019, MaxMem= 13421772800 cpu: 6.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33542755.
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IVT= 73638 IEndB= 73638 NGot= 13421772800 MDV= 13399381642
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LenX= 13399381642 LenY= 13399364301
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -56.1083914328266
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DIIS: error= 5.23D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -56.1083914328266 IErMin= 1 ErrMin= 5.23D-02
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ErrMax= 5.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01
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IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.380 Goal= None Shift= 0.000
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GapD= 0.380 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.12D-03 MaxDP=5.33D-02 OVMax= 1.52D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -56.1692961813507 Delta-E= -0.060904748524 Rises=F Damp=T
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DIIS: error= 1.43D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -56.1692961813507 IErMin= 2 ErrMin= 1.43D-02
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ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.01D-01
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IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
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Coeff-Com: -0.387D+00 0.139D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.332D+00 0.133D+01
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Gap= 0.467 Goal= None Shift= 0.000
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RMSDP=8.42D-04 MaxDP=3.96D-02 DE=-6.09D-02 OVMax= 6.61D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -56.2194497459870 Delta-E= -0.050153564636 Rises=F Damp=F
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DIIS: error= 2.25D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -56.2194497459870 IErMin= 3 ErrMin= 2.25D-03
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ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.85D-02
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IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02
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Coeff-Com: -0.436D-01 0.308D-01 0.101D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.427D-01 0.301D-01 0.101D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=6.76D-05 MaxDP=1.92D-03 DE=-5.02D-02 OVMax= 5.42D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -56.2197371467115 Delta-E= -0.000287400724 Rises=F Damp=F
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DIIS: error= 3.85D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -56.2197371467115 IErMin= 4 ErrMin= 3.85D-04
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ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 2.89D-04
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IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03
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Coeff-Com: 0.238D-01-0.264D-01-0.449D+00 0.145D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.237D-01-0.263D-01-0.447D+00 0.145D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=3.38D-05 MaxDP=9.11D-04 DE=-2.87D-04 OVMax= 3.25D-03
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|
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Cycle 5 Pass 1 IDiag 1:
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E= -56.2197594013439 Delta-E= -0.000022254632 Rises=F Damp=F
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DIIS: error= 6.95D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -56.2197594013439 IErMin= 5 ErrMin= 6.95D-05
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ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.16D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01
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Coeff: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=9.64D-06 MaxDP=4.56D-04 DE=-2.23D-05 OVMax= 7.46D-04
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|
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Cycle 6 Pass 1 IDiag 1:
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E= -56.2197601053312 Delta-E= -0.000000703987 Rises=F Damp=F
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DIIS: error= 1.29D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -56.2197601053312 IErMin= 6 ErrMin= 1.29D-05
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ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.82D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01
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Coeff: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=1.63D-06 MaxDP=7.28D-05 DE=-7.04D-07 OVMax= 1.53D-04
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|
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Cycle 7 Pass 1 IDiag 1:
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E= -56.2197601275343 Delta-E= -0.000000022203 Rises=F Damp=F
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DIIS: error= 2.46D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -56.2197601275343 IErMin= 7 ErrMin= 2.46D-06
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ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 5.05D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00
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Coeff-Com: 0.132D+01
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Coeff: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00
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Coeff: 0.132D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=2.17D-07 MaxDP=7.19D-06 DE=-2.22D-08 OVMax= 2.40D-05
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|
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Cycle 8 Pass 1 IDiag 1:
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E= -56.2197601281869 Delta-E= -0.000000000653 Rises=F Damp=F
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DIIS: error= 5.00D-07 at cycle 8 NSaved= 8.
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NSaved= 8 IEnMin= 8 EnMin= -56.2197601281869 IErMin= 8 ErrMin= 5.00D-07
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ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-12 BMatP= 1.85D-10
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01
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Coeff-Com: -0.331D+00 0.129D+01
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Coeff: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01
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Coeff: -0.331D+00 0.129D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=3.79D-08 MaxDP=9.27D-07 DE=-6.53D-10 OVMax= 3.95D-06
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Cycle 9 Pass 1 IDiag 1:
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E= -56.2197601282159 Delta-E= -0.000000000029 Rises=F Damp=F
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DIIS: error= 1.28D-07 at cycle 9 NSaved= 9.
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NSaved= 9 IEnMin= 9 EnMin= -56.2197601282159 IErMin= 9 ErrMin= 1.28D-07
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ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 8.57D-12
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01
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Coeff-Com: 0.120D-02-0.357D+00 0.135D+01
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Coeff: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01
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Coeff: 0.120D-02-0.357D+00 0.135D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=1.44D-08 MaxDP=5.78D-07 DE=-2.90D-11 OVMax= 1.42D-06
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|
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Cycle 10 Pass 1 IDiag 1:
|
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E= -56.2197601282184 Delta-E= -0.000000000002 Rises=F Damp=F
|
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DIIS: error= 1.92D-08 at cycle 10 NSaved= 10.
|
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NSaved=10 IEnMin=10 EnMin= -56.2197601282184 IErMin=10 ErrMin= 1.92D-08
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ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 5.92D-13
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02
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Coeff-Com: 0.203D-01-0.180D-01-0.227D+00 0.123D+01
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Coeff: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02
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Coeff: 0.203D-01-0.180D-01-0.227D+00 0.123D+01
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=2.05D-09 MaxDP=5.39D-08 DE=-2.47D-12 OVMax= 2.20D-07
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|
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SCF Done: E(ROHF) = -56.2197601282 A.U. after 10 cycles
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NFock= 10 Conv=0.20D-08 -V/T= 2.0019
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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<L.S>= 0.000000000000E+00
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KE= 5.611043670088D+01 PE=-1.556231678209D+02 EE= 3.138729879319D+01
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Annihilation of the first spin contaminant:
|
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S**2 before annihilation 0.0000, after 0.0000
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Leave Link 502 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 29.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
|
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GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
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FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
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wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 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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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
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ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
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ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
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Largest valence mixing into a core orbital is 1.78D-04
|
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Largest core mixing into a valence orbital is 2.74D-05
|
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Largest valence mixing into a core orbital is 1.78D-04
|
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Largest core mixing into a valence orbital is 2.74D-05
|
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Range of M.O.s used for correlation: 2 115
|
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NBasis= 115 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
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NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110
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|
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**** Warning!!: The largest alpha MO coefficient is 0.18892812D+02
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|
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**** Warning!!: The largest beta MO coefficient is 0.18892812D+02
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|
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Singles contribution to E2= -0.7154576129D-15
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Leave Link 801 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 7.7
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
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Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
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Semi-Direct transformation.
|
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ModeAB= 4 MOrb= 4 LenV= 13421233719
|
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LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170
|
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LTotAB= 1481453 MaxLAS= 2806224 LenRXY= 0
|
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NonZer= 4358887 LenScr= 7208960 LnRSAI= 2806224
|
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LnScr1= 4718592 LExtra= 0 Total= 17653946
|
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MaxDsk= -1 SrtSym= T ITran= 4
|
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DoSDTr: NPSUse= 24
|
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JobTyp=1 Pass 1: I= 1 to 4.
|
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(rs|ai) integrals will be sorted in core.
|
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Complete sort for first half transformation.
|
|
First half transformation complete.
|
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Complete sort for second half transformation.
|
|
Second half transformation complete.
|
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ModeAB= 4 MOrb= 4 LenV= 13421233719
|
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LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952
|
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LTotAB= 1379235 MaxLAS= 2806224 LenRXY= 0
|
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NonZer= 4256669 LenScr= 6815744 LnRSAI= 2806224
|
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LnScr1= 4718592 LExtra= 0 Total= 17158512
|
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MaxDsk= -1 SrtSym= T ITran= 4
|
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DoSDTr: NPSUse= 24
|
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JobTyp=2 Pass 1: I= 1 to 4.
|
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(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):
|
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alpha-alpha T2 = 0.7954301999D-02 E2= -0.2659819807D-01
|
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alpha-beta T2 = 0.5144708811D-01 E2= -0.1874684622D+00
|
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beta-beta T2 = 0.7954301999D-02 E2= -0.2659819807D-01
|
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ANorm= 0.1033129078D+01
|
|
E2 = -0.2406648583D+00 EUMP2 = -0.56460424986558D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.56219760128D+02 E(PMP2)= -0.56460424987D+02
|
|
Leave Link 804 at Fri Apr 5 08:32:52 2019, MaxMem= 13421772800 cpu: 26.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=33470771.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.15024741D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.4495462D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2361492244
|
|
E3= -0.10422759D-01 EROMP3= -0.56470847746D+02
|
|
E4(SDQ)= -0.14365965D-02 ROMP4(SDQ)= -0.56472284342D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23606288 E(Corr)= -56.455823005
|
|
NORM(A)= 0.10316493D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8000858D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2380899294
|
|
DE(Corr)= -0.24626354 E(CORR)= -56.466023668 Delta=-1.02D-02
|
|
NORM(A)= 0.10321844D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5263910D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2465825749
|
|
DE(Corr)= -0.24719273 E(CORR)= -56.466952860 Delta=-9.29D-04
|
|
NORM(A)= 0.10352858D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.8760753D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2534289880
|
|
DE(Corr)= -0.25003200 E(CORR)= -56.469792131 Delta=-2.84D-03
|
|
NORM(A)= 0.10387167D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3430137D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2521395846
|
|
DE(Corr)= -0.25275236 E(CORR)= -56.472512492 Delta=-2.72D-03
|
|
NORM(A)= 0.10381131D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.8215113D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2523496474
|
|
DE(Corr)= -0.25226366 E(CORR)= -56.472023790 Delta= 4.89D-04
|
|
NORM(A)= 0.10382357D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.2634239D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2523460631
|
|
DE(Corr)= -0.25234693 E(CORR)= -56.472107053 Delta=-8.33D-05
|
|
NORM(A)= 0.10382393D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4643574D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2523469539
|
|
DE(Corr)= -0.25234791 E(CORR)= -56.472108037 Delta=-9.84D-07
|
|
NORM(A)= 0.10382397D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.9010438D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2523468037
|
|
DE(Corr)= -0.25234658 E(CORR)= -56.472106707 Delta= 1.33D-06
|
|
NORM(A)= 0.10382402D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4627951D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2523467224
|
|
DE(Corr)= -0.25234677 E(CORR)= -56.472106895 Delta=-1.88D-07
|
|
NORM(A)= 0.10382403D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1068113D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2523468093
|
|
DE(Corr)= -0.25234677 E(CORR)= -56.472106903 Delta=-7.59D-09
|
|
NORM(A)= 0.10382403D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.9322444D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2523468223
|
|
DE(Corr)= -0.25234681 E(CORR)= -56.472106941 Delta=-3.83D-08
|
|
NORM(A)= 0.10382404D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.83D-08 Conv= 1.00D-07 ErrA1= 3.93D-06 Conv= 1.00D-05
|
|
Largest amplitude= 1.98D-02
|
|
Time for triples= 6411.21 seconds.
|
|
T4(CCSD)= -0.86289327D-02
|
|
T5(CCSD)= 0.22391541D-03
|
|
CCSD(T)= -0.56480511959D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:38:00 2019, MaxMem= 13421772800 cpu: 7136.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E)
|
|
(A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E)
|
|
(A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312
|
|
Alpha virt. eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235
|
|
Alpha virt. eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462
|
|
Alpha virt. eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057
|
|
Alpha virt. eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645
|
|
Alpha virt. eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929
|
|
Alpha virt. eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391
|
|
Alpha virt. eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438
|
|
Alpha virt. eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253
|
|
Alpha virt. eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011
|
|
Alpha virt. eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034
|
|
Alpha virt. eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358
|
|
Alpha virt. eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726
|
|
Alpha virt. eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757
|
|
Alpha virt. eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719
|
|
Alpha virt. eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681
|
|
Alpha virt. eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010
|
|
Alpha virt. eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167
|
|
Alpha virt. eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432
|
|
Alpha virt. eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571
|
|
Alpha virt. eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943
|
|
Alpha virt. eigenvalues -- 6.01462 6.34829 6.34829 6.36363 6.58814
|
|
Alpha virt. eigenvalues -- 6.92046 6.92046 7.67849 7.67849 17.05820
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312
|
|
1 1 N 1S 0.97776 -0.18719 0.00000 0.00000 -0.06034
|
|
2 2S -0.00781 0.45606 0.00000 0.00000 0.16412
|
|
3 3S 0.04245 0.11262 0.00000 0.00000 0.04491
|
|
4 4S 0.00064 0.27931 0.00000 0.00000 0.30127
|
|
5 5S 0.00026 0.02732 0.00000 0.00000 0.08397
|
|
6 6PX 0.00000 0.00000 0.00000 0.25376 0.00000
|
|
7 6PY 0.00000 0.00000 0.25376 0.00000 0.00000
|
|
8 6PZ -0.00201 -0.04262 0.00000 0.00000 0.29739
|
|
9 7PX 0.00000 0.00000 0.00000 0.30745 0.00000
|
|
10 7PY 0.00000 0.00000 0.30745 0.00000 0.00000
|
|
11 7PZ 0.00107 -0.06439 0.00000 0.00000 0.38077
|
|
12 8PX 0.00000 0.00000 0.00000 0.16915 0.00000
|
|
13 8PY 0.00000 0.00000 0.16915 0.00000 0.00000
|
|
14 8PZ 0.00084 -0.01382 0.00000 0.00000 0.26682
|
|
15 9PX 0.00000 0.00000 0.00000 0.00803 0.00000
|
|
16 9PY 0.00000 0.00000 0.00803 0.00000 0.00000
|
|
17 9PZ 0.00001 0.00005 0.00000 0.00000 0.03320
|
|
18 10D 0 -0.00018 -0.00291 0.00000 0.00000 -0.00482
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01179 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00894 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00894 0.00000
|
|
23 11D 0 0.00028 -0.00655 0.00000 0.00000 -0.01559
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02269 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.02269 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01229 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.01229 0.00000
|
|
28 12D 0 0.00005 0.00127 0.00000 0.00000 -0.01112
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.00727 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00727 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.00502 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.00502 0.00000
|
|
33 13F 0 0.00024 0.00291 0.00000 0.00000 -0.00272
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00151 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00151 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00041 -0.00324 0.00000 0.00000 -0.00033
|
|
40 14F 0 -0.00040 0.00179 0.00000 0.00000 0.00093
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00106 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00106 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00382 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00382 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00055 -0.00161 0.00000 0.00000 -0.00251
|
|
47 2 H 1S 0.00036 0.08675 0.16393 0.00000 -0.04305
|
|
48 2S 0.00125 0.08065 0.25044 0.00000 -0.09918
|
|
49 3S -0.00036 -0.01008 0.04910 0.00000 -0.05381
|
|
50 4S -0.00001 -0.00171 -0.00443 0.00000 -0.00320
|
|
51 5PX 0.00000 0.00000 0.00000 0.00586 0.00000
|
|
52 5PY 0.00018 -0.01009 -0.01459 0.00000 0.00560
|
|
53 5PZ -0.00009 0.00363 0.00840 0.00000 0.00626
|
|
54 6PX 0.00000 0.00000 0.00000 0.01610 0.00000
|
|
55 6PY -0.00033 -0.00486 -0.01948 0.00000 0.01728
|
|
56 6PZ 0.00004 -0.00089 0.01659 0.00000 0.01861
|
|
57 7PX 0.00000 0.00000 0.00000 0.00685 0.00000
|
|
58 7PY 0.00010 0.00763 0.01311 0.00000 0.00164
|
|
59 7PZ -0.00017 -0.00488 -0.00148 0.00000 0.01690
|
|
60 8D 0 0.00006 -0.00063 -0.00154 0.00000 0.00265
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00084 0.00000
|
|
62 8D-1 0.00030 -0.00104 -0.00514 0.00000 -0.00156
|
|
63 8D+2 0.00028 -0.00149 -0.00473 0.00000 0.00219
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00214 0.00000
|
|
65 9D 0 -0.00005 0.00096 0.00174 0.00000 0.00232
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
67 9D-1 -0.00002 0.00288 -0.00179 0.00000 -0.00524
|
|
68 9D+2 -0.00011 0.00237 0.00221 0.00000 -0.00162
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.00277 0.00000
|
|
70 3 H 1S 0.00036 0.08675 -0.08196 0.14197 -0.04305
|
|
71 2S 0.00125 0.08065 -0.12522 0.21689 -0.09918
|
|
72 3S -0.00036 -0.01008 -0.02455 0.04252 -0.05381
|
|
73 4S -0.00001 -0.00171 0.00221 -0.00384 -0.00320
|
|
74 5PX 0.00016 -0.00874 0.00886 -0.00947 0.00485
|
|
75 5PY -0.00009 0.00505 0.00075 0.00886 -0.00280
|
|
76 5PZ -0.00009 0.00363 -0.00420 0.00728 0.00626
|
|
77 6PX -0.00028 -0.00421 0.01540 -0.01058 0.01496
|
|
78 6PY 0.00016 0.00243 0.00721 0.01540 -0.00864
|
|
79 6PZ 0.00004 -0.00089 -0.00829 0.01437 0.01861
|
|
80 7PX 0.00008 0.00660 -0.00271 0.01154 0.00142
|
|
81 7PY -0.00005 -0.00381 0.00841 -0.00271 -0.00082
|
|
82 7PZ -0.00017 -0.00488 0.00074 -0.00128 0.01690
|
|
83 8D 0 0.00006 -0.00063 0.00077 -0.00134 0.00265
|
|
84 8D+1 0.00026 -0.00090 0.00259 -0.00365 -0.00135
|
|
85 8D-1 -0.00015 0.00052 -0.00065 0.00259 0.00078
|
|
86 8D+2 -0.00014 0.00075 -0.00279 0.00112 -0.00110
|
|
87 8D-2 0.00024 -0.00129 0.00112 -0.00408 0.00190
|
|
88 9D 0 -0.00005 0.00096 -0.00087 0.00151 0.00232
|
|
89 9D+1 -0.00002 0.00249 0.00075 -0.00135 -0.00454
|
|
90 9D-1 0.00001 -0.00144 -0.00049 0.00075 0.00262
|
|
91 9D+2 0.00005 -0.00118 -0.00152 -0.00215 0.00081
|
|
92 9D-2 -0.00009 0.00205 -0.00215 0.00097 -0.00140
|
|
93 4 H 1S 0.00036 0.08675 -0.08196 -0.14197 -0.04305
|
|
94 2S 0.00125 0.08065 -0.12522 -0.21689 -0.09918
|
|
95 3S -0.00036 -0.01008 -0.02455 -0.04252 -0.05381
|
|
96 4S -0.00001 -0.00171 0.00221 0.00384 -0.00320
|
|
97 5PX -0.00016 0.00874 -0.00886 -0.00947 -0.00485
|
|
98 5PY -0.00009 0.00505 0.00075 -0.00886 -0.00280
|
|
99 5PZ -0.00009 0.00363 -0.00420 -0.00728 0.00626
|
|
100 6PX 0.00028 0.00421 -0.01540 -0.01058 -0.01496
|
|
101 6PY 0.00016 0.00243 0.00721 -0.01540 -0.00864
|
|
102 6PZ 0.00004 -0.00089 -0.00829 -0.01437 0.01861
|
|
103 7PX -0.00008 -0.00660 0.00271 0.01154 -0.00142
|
|
104 7PY -0.00005 -0.00381 0.00841 0.00271 -0.00082
|
|
105 7PZ -0.00017 -0.00488 0.00074 0.00128 0.01690
|
|
106 8D 0 0.00006 -0.00063 0.00077 0.00134 0.00265
|
|
107 8D+1 -0.00026 0.00090 -0.00259 -0.00365 0.00135
|
|
108 8D-1 -0.00015 0.00052 -0.00065 -0.00259 0.00078
|
|
109 8D+2 -0.00014 0.00075 -0.00279 -0.00112 -0.00110
|
|
110 8D-2 -0.00024 0.00129 -0.00112 -0.00408 -0.00190
|
|
111 9D 0 -0.00005 0.00096 -0.00087 -0.00151 0.00232
|
|
112 9D+1 0.00002 -0.00249 -0.00075 -0.00135 0.00454
|
|
113 9D-1 0.00001 -0.00144 -0.00049 -0.00075 0.00262
|
|
114 9D+2 0.00005 -0.00118 -0.00152 0.00215 0.00081
|
|
115 9D-2 0.00009 -0.00205 0.00215 0.00097 0.00140
|
|
6 7 8 9 10
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235
|
|
1 1 N 1S -0.02447 0.00000 0.00000 0.00186 0.05672
|
|
2 2S 0.06709 0.00000 0.00000 -0.00501 -0.15193
|
|
3 3S 0.00959 0.00000 0.00000 -0.00349 -0.07094
|
|
4 4S 1.51098 0.00000 0.00000 0.69704 4.29266
|
|
5 5S 2.89425 0.00000 0.00000 3.60804 7.37591
|
|
6 6PX 0.00000 0.00000 -0.02615 0.00000 0.00000
|
|
7 6PY 0.00000 -0.02615 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01877 0.00000 0.00000 0.07609 0.02623
|
|
9 7PX 0.00000 0.00000 -0.09225 0.00000 0.00000
|
|
10 7PY 0.00000 -0.09225 0.00000 0.00000 0.00000
|
|
11 7PZ -0.07557 0.00000 0.00000 0.06493 -0.11414
|
|
12 8PX 0.00000 0.00000 -0.71757 0.00000 0.00000
|
|
13 8PY 0.00000 -0.71757 0.00000 0.00000 0.00000
|
|
14 8PZ -0.32015 0.00000 0.00000 -0.67726 -0.66286
|
|
15 9PX 0.00000 0.00000 -1.38235 0.00000 0.00000
|
|
16 9PY 0.00000 -1.38235 0.00000 0.00000 0.00000
|
|
17 9PZ -0.14595 0.00000 0.00000 -2.26068 0.12205
|
|
18 10D 0 0.00123 0.00000 0.00000 -0.00295 0.00308
|
|
19 10D+1 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00076 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
23 11D 0 -0.03150 0.00000 0.00000 0.01243 -0.10605
|
|
24 11D+1 0.00000 0.00000 0.03841 0.00000 0.00000
|
|
25 11D-1 0.00000 0.03841 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.03355 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.03355 0.00000 0.00000
|
|
28 12D 0 -0.09591 0.00000 0.00000 0.30788 -0.39624
|
|
29 12D+1 0.00000 0.00000 0.12366 0.00000 0.00000
|
|
30 12D-1 0.00000 0.12366 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.06997 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.06997 0.00000 0.00000
|
|
33 13F 0 0.00088 0.00000 0.00000 0.00188 0.00160
|
|
34 13F+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00237 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00237 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00212 0.00000 0.00000 -0.00069 -0.00635
|
|
40 14F 0 0.02183 0.00000 0.00000 -0.00823 0.06507
|
|
41 14F+1 0.00000 0.00000 0.00471 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00471 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.00844 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.00844 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.02599 0.00000 0.00000 0.01030 -0.08316
|
|
47 2 H 1S 0.00166 -0.01207 0.00000 -0.00728 0.01257
|
|
48 2S -0.22774 0.24955 0.00000 -0.06451 -0.66880
|
|
49 3S -0.85430 1.52791 0.00000 -1.24139 -2.37476
|
|
50 4S -0.75182 4.37596 0.00000 -0.37827 -0.87492
|
|
51 5PX 0.00000 0.00000 -0.00267 0.00000 0.00000
|
|
52 5PY -0.00290 -0.00081 0.00000 -0.00337 0.00637
|
|
53 5PZ 0.00052 -0.00081 0.00000 -0.00263 -0.00106
|
|
54 6PX 0.00000 0.00000 0.02432 0.00000 0.00000
|
|
55 6PY 0.07875 -0.07890 0.00000 0.10838 0.26277
|
|
56 6PZ -0.04031 0.04042 0.00000 0.03264 -0.15358
|
|
57 7PX 0.00000 0.00000 0.13487 0.00000 0.00000
|
|
58 7PY 0.18945 -0.40068 0.00000 0.17602 0.72505
|
|
59 7PZ -0.13608 0.22901 0.00000 0.44180 -0.64160
|
|
60 8D 0 0.00038 -0.00210 0.00000 0.00387 0.00176
|
|
61 8D+1 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
62 8D-1 0.00303 -0.00265 0.00000 0.00210 0.01029
|
|
63 8D+2 0.00214 -0.00422 0.00000 0.00416 0.00858
|
|
64 8D-2 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
65 9D 0 0.00504 0.00262 0.00000 0.01372 0.01066
|
|
66 9D+1 0.00000 0.00000 0.00798 0.00000 0.00000
|
|
67 9D-1 0.01785 -0.02747 0.00000 -0.05857 0.07796
|
|
68 9D+2 0.00941 -0.01602 0.00000 0.03029 0.02955
|
|
69 9D-2 0.00000 0.00000 -0.02779 0.00000 0.00000
|
|
70 3 H 1S 0.00166 0.00604 -0.01046 -0.00728 0.01257
|
|
71 2S -0.22774 -0.12478 0.21612 -0.06451 -0.66880
|
|
72 3S -0.85430 -0.76396 1.32321 -1.24139 -2.37476
|
|
73 4S -0.75182 -2.18798 3.78969 -0.37827 -0.87492
|
|
74 5PX -0.00251 -0.00081 -0.00128 -0.00291 0.00552
|
|
75 5PY 0.00145 -0.00221 -0.00081 0.00168 -0.00319
|
|
76 5PZ 0.00052 0.00040 -0.00070 -0.00263 -0.00106
|
|
77 6PX 0.06820 0.04469 -0.05309 0.09386 0.22757
|
|
78 6PY -0.03938 -0.00149 0.04469 -0.05419 -0.13139
|
|
79 6PZ -0.04031 -0.02021 0.03500 0.03264 -0.15358
|
|
80 7PX 0.16407 0.23190 -0.26679 0.15244 0.62791
|
|
81 7PY -0.09473 0.00098 0.23190 -0.08801 -0.36252
|
|
82 7PZ -0.13608 -0.11451 0.19833 0.44180 -0.64160
|
|
83 8D 0 0.00038 0.00105 -0.00182 0.00387 0.00176
|
|
84 8D+1 0.00262 0.00073 -0.00222 0.00181 0.00891
|
|
85 8D-1 -0.00151 -0.00138 0.00073 -0.00105 -0.00514
|
|
86 8D+2 -0.00107 -0.00056 0.00211 -0.00208 -0.00429
|
|
87 8D-2 0.00186 0.00211 -0.00300 0.00360 0.00743
|
|
88 9D 0 0.00504 -0.00131 0.00227 0.01372 0.01066
|
|
89 9D+1 0.01546 0.01535 -0.01861 -0.05073 0.06752
|
|
90 9D-1 -0.00893 -0.00088 0.01535 0.02929 -0.03898
|
|
91 9D+2 -0.00471 -0.02485 -0.00509 -0.01514 -0.01478
|
|
92 9D-2 0.00815 -0.00509 -0.01896 0.02623 0.02559
|
|
93 4 H 1S 0.00166 0.00604 0.01046 -0.00728 0.01257
|
|
94 2S -0.22774 -0.12478 -0.21612 -0.06451 -0.66880
|
|
95 3S -0.85430 -0.76396 -1.32321 -1.24139 -2.37476
|
|
96 4S -0.75182 -2.18798 -3.78969 -0.37827 -0.87492
|
|
97 5PX 0.00251 0.00081 -0.00128 0.00291 -0.00552
|
|
98 5PY 0.00145 -0.00221 0.00081 0.00168 -0.00319
|
|
99 5PZ 0.00052 0.00040 0.00070 -0.00263 -0.00106
|
|
100 6PX -0.06820 -0.04469 -0.05309 -0.09386 -0.22757
|
|
101 6PY -0.03938 -0.00149 -0.04469 -0.05419 -0.13139
|
|
102 6PZ -0.04031 -0.02021 -0.03500 0.03264 -0.15358
|
|
103 7PX -0.16407 -0.23190 -0.26679 -0.15244 -0.62791
|
|
104 7PY -0.09473 0.00098 -0.23190 -0.08801 -0.36252
|
|
105 7PZ -0.13608 -0.11451 -0.19833 0.44180 -0.64160
|
|
106 8D 0 0.00038 0.00105 0.00182 0.00387 0.00176
|
|
107 8D+1 -0.00262 -0.00073 -0.00222 -0.00181 -0.00891
|
|
108 8D-1 -0.00151 -0.00138 -0.00073 -0.00105 -0.00514
|
|
109 8D+2 -0.00107 -0.00056 -0.00211 -0.00208 -0.00429
|
|
110 8D-2 -0.00186 -0.00211 -0.00300 -0.00360 -0.00743
|
|
111 9D 0 0.00504 -0.00131 -0.00227 0.01372 0.01066
|
|
112 9D+1 -0.01546 -0.01535 -0.01861 0.05073 -0.06752
|
|
113 9D-1 -0.00893 -0.00088 -0.01535 0.02929 -0.03898
|
|
114 9D+2 -0.00471 -0.02485 0.00509 -0.01514 -0.01478
|
|
115 9D-2 -0.00815 0.00509 -0.01896 -0.02623 -0.02559
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.05509 0.00000 0.10324 0.01628
|
|
7 6PY 0.05509 0.00000 0.10324 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.03196 0.00000 -0.05320 -0.02887
|
|
10 7PY -0.03196 0.00000 -0.05320 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 2.12303 0.00000 -0.48583 0.13015
|
|
13 8PY -2.12303 0.00000 -0.48583 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 4.21449 0.00000 -0.08094 1.10876
|
|
16 9PY -4.21449 0.00000 -0.08094 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00514 0.00000 0.00345 0.00807
|
|
20 10D-1 -0.00514 0.00000 0.00345 0.00000 0.00000
|
|
21 10D+2 -0.00470 0.00000 0.00825 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00470 0.00000 0.00825 -0.01231
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.10041 0.00000 0.04270 -0.04259
|
|
25 11D-1 0.10041 0.00000 0.04270 0.00000 0.00000
|
|
26 11D+2 0.09882 0.00000 0.05203 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.09882 0.00000 0.05203 0.15148
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.60896 0.00000 -0.34582 -0.73776
|
|
30 12D-1 0.60896 0.00000 -0.34582 0.00000 0.00000
|
|
31 12D+2 0.52348 0.00000 -0.37272 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.52348 0.00000 -0.37272 1.03998
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00029 0.00000 -0.00279 -0.00258
|
|
35 13F-1 0.00029 0.00000 -0.00279 0.00000 0.00000
|
|
36 13F+2 -0.00584 0.00000 -0.00607 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00584 0.00000 -0.00607 -0.00120
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00246 0.00000 0.03169 0.08157
|
|
42 14F-1 0.00246 0.00000 0.03169 0.00000 0.00000
|
|
43 14F+2 -0.03916 0.00000 0.02137 0.00000 0.00000
|
|
44 14F-2 0.00000 0.03916 0.00000 0.02137 -0.05582
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01700 0.00000 -0.03218 0.00000 0.00000
|
|
48 2S 0.97728 0.00000 0.00694 0.00000 0.00000
|
|
49 3S 4.37147 0.00000 3.00104 0.00000 0.00000
|
|
50 4S 4.37987 0.00000 1.58967 0.00000 0.00000
|
|
51 5PX 0.00000 0.00941 0.00000 0.00602 0.00806
|
|
52 5PY -0.01583 0.00000 -0.00392 0.00000 0.00000
|
|
53 5PZ 0.00243 0.00000 0.00367 0.00000 0.00000
|
|
54 6PX 0.00000 -0.07398 0.00000 0.02236 -0.26921
|
|
55 6PY -0.19259 0.00000 -0.22450 0.00000 0.00000
|
|
56 6PZ 0.10095 0.00000 0.13780 0.00000 0.00000
|
|
57 7PX 0.00000 -0.34562 0.00000 0.06229 -1.87379
|
|
58 7PY -0.35442 0.00000 -2.59270 0.00000 0.00000
|
|
59 7PZ 0.51135 0.00000 0.98897 0.00000 0.00000
|
|
60 8D 0 -0.00760 0.00000 -0.00080 0.00000 0.00000
|
|
61 8D+1 0.00000 -0.00039 0.00000 -0.00364 0.00432
|
|
62 8D-1 -0.00762 0.00000 -0.00901 0.00000 0.00000
|
|
63 8D+2 -0.01345 0.00000 -0.00670 0.00000 0.00000
|
|
64 8D-2 0.00000 -0.00076 0.00000 -0.00082 0.01447
|
|
65 9D 0 0.07685 0.00000 -0.08886 0.00000 0.00000
|
|
66 9D+1 0.00000 0.03357 0.00000 0.09984 -0.08535
|
|
67 9D-1 -0.01254 0.00000 -0.16467 0.00000 0.00000
|
|
68 9D+2 0.06035 0.00000 -0.18870 0.00000 0.00000
|
|
69 9D-2 0.00000 0.08721 0.00000 -0.01332 0.19995
|
|
70 3 H 1S -0.00850 -0.01472 0.01609 -0.02787 0.01021
|
|
71 2S -0.48864 -0.84635 -0.00347 0.00601 0.17328
|
|
72 3S -2.18574 -3.78581 -1.50052 2.59897 2.36973
|
|
73 4S -2.18993 -3.79307 -0.79484 1.37669 -0.31919
|
|
74 5PX 0.00278 0.01423 0.00431 -0.00144 -0.00233
|
|
75 5PY -0.01102 -0.00278 0.00353 0.00431 0.00600
|
|
76 5PZ -0.00122 -0.00210 -0.00183 0.00317 -0.00256
|
|
77 6PX 0.11543 0.12594 0.10689 -0.16278 -0.08290
|
|
78 6PY 0.00734 -0.11543 -0.03936 0.10689 -0.10757
|
|
79 6PZ -0.05048 -0.08743 -0.06890 0.11934 0.20253
|
|
80 7PX 0.30313 0.17941 1.14964 -1.92895 -1.14050
|
|
81 7PY 0.17061 -0.30313 -0.60146 1.14964 -0.42336
|
|
82 7PZ -0.25568 -0.44284 -0.49448 0.85647 1.38654
|
|
83 8D 0 0.00380 0.00658 0.00040 -0.00069 0.00284
|
|
84 8D+1 0.00347 0.00562 0.00233 -0.00767 -0.00484
|
|
85 8D-1 -0.00161 -0.00347 -0.00498 0.00233 0.00529
|
|
86 8D+2 -0.00280 -0.00615 -0.00229 0.00255 0.00634
|
|
87 8D-2 0.00615 0.00990 0.00255 -0.00523 0.00349
|
|
88 9D 0 -0.03842 -0.06655 0.04443 -0.07696 0.09830
|
|
89 9D+1 -0.00911 0.01779 0.11454 -0.09855 -0.14549
|
|
90 9D-1 -0.02831 0.00911 0.03371 0.11454 0.03473
|
|
91 9D+2 -0.05032 0.06390 -0.05717 0.07594 0.09949
|
|
92 9D-2 -0.06390 -0.02346 0.07594 -0.14485 0.02762
|
|
93 4 H 1S -0.00850 0.01472 0.01609 0.02787 -0.01021
|
|
94 2S -0.48864 0.84635 -0.00347 -0.00601 -0.17328
|
|
95 3S -2.18574 3.78581 -1.50052 -2.59897 -2.36973
|
|
96 4S -2.18993 3.79307 -0.79484 -1.37669 0.31919
|
|
97 5PX -0.00278 0.01423 -0.00431 -0.00144 -0.00233
|
|
98 5PY -0.01102 0.00278 0.00353 -0.00431 -0.00600
|
|
99 5PZ -0.00122 0.00210 -0.00183 -0.00317 0.00256
|
|
100 6PX -0.11543 0.12594 -0.10689 -0.16278 -0.08290
|
|
101 6PY 0.00734 0.11543 -0.03936 -0.10689 0.10757
|
|
102 6PZ -0.05048 0.08743 -0.06890 -0.11934 -0.20253
|
|
103 7PX -0.30313 0.17941 -1.14964 -1.92895 -1.14050
|
|
104 7PY 0.17061 0.30313 -0.60146 -1.14964 0.42336
|
|
105 7PZ -0.25568 0.44284 -0.49448 -0.85647 -1.38654
|
|
106 8D 0 0.00380 -0.00658 0.00040 0.00069 -0.00284
|
|
107 8D+1 -0.00347 0.00562 -0.00233 -0.00767 -0.00484
|
|
108 8D-1 -0.00161 0.00347 -0.00498 -0.00233 -0.00529
|
|
109 8D+2 -0.00280 0.00615 -0.00229 -0.00255 -0.00634
|
|
110 8D-2 -0.00615 0.00990 -0.00255 -0.00523 0.00349
|
|
111 9D 0 -0.03842 0.06655 0.04443 0.07696 -0.09830
|
|
112 9D+1 0.00911 0.01779 -0.11454 -0.09855 -0.14549
|
|
113 9D-1 -0.02831 -0.00911 0.03371 -0.11454 -0.03473
|
|
114 9D+2 -0.05032 -0.06390 -0.05717 -0.07594 -0.09949
|
|
115 9D-2 0.06390 -0.02346 -0.07594 -0.14485 0.02762
|
|
16 17 18 19 20
|
|
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057
|
|
1 1 N 1S 0.00000 -0.02236 0.00000 -0.01914 0.00000
|
|
2 2S 0.00000 0.03739 0.00000 -0.02189 0.00000
|
|
3 3S 0.00000 0.01674 0.00000 -0.05407 0.00000
|
|
4 4S 0.00000 -0.64112 0.00000 2.65927 0.00000
|
|
5 5S 0.00000 3.18236 0.00000 8.00828 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.01628 0.00000 0.00000 0.00000 0.02884
|
|
8 6PZ 0.00000 0.01521 0.00000 -0.12683 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.02887 0.00000 0.00000 0.00000 -0.03498
|
|
11 7PZ 0.00000 0.06822 0.00000 -0.29533 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.13015 0.00000 0.00000 0.00000 1.56438
|
|
14 8PZ 0.00000 1.57426 0.00000 -3.17775 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 1.10876 0.00000 0.00000 0.00000 3.78883
|
|
17 9PZ 0.00000 0.55146 0.00000 -2.58660 0.00000
|
|
18 10D 0 0.00000 0.01024 0.00000 -0.00086 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00807 0.00000 0.00000 0.00000 -0.00682
|
|
21 10D+2 -0.01231 0.00000 0.00000 0.00000 -0.00534
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.04399 0.00000 -0.02219 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.04259 0.00000 0.00000 0.00000 0.05856
|
|
26 11D+2 0.15148 0.00000 0.00000 0.00000 0.04421
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.75925 0.00000 0.13075 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.73776 0.00000 0.00000 0.00000 0.04356
|
|
31 12D+2 1.03998 0.00000 0.00000 0.00000 0.07712
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00273 0.00000 0.00053 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00258 0.00000 0.00000 0.00000 0.00910
|
|
36 13F+2 -0.00120 0.00000 0.00000 0.00000 0.00679
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.01030 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00033 0.00000 -0.00477 0.00000
|
|
40 14F 0 0.00000 -0.01029 0.00000 0.12441 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.08157 0.00000 0.00000 0.00000 -0.10546
|
|
43 14F+2 -0.05582 0.00000 0.00000 0.00000 -0.09770
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.17242 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00052 0.00000 -0.09018 0.00000
|
|
47 2 H 1S 0.01178 -0.03420 0.00000 -0.00704 0.04431
|
|
48 2S 0.20008 0.16776 0.00000 -0.98337 -0.12625
|
|
49 3S 2.73633 -1.28213 0.00000 -3.32873 5.12442
|
|
50 4S -0.36857 -0.09508 0.00000 -0.38919 -1.82860
|
|
51 5PX 0.00000 0.00000 -0.00841 0.00000 0.00000
|
|
52 5PY -0.00579 -0.00178 0.00000 -0.01028 0.00511
|
|
53 5PZ -0.00296 0.00854 0.00000 -0.01002 0.00362
|
|
54 6PX 0.00000 0.00000 0.24349 0.00000 0.00000
|
|
55 6PY -0.02080 -0.08521 0.00000 0.35687 -0.25953
|
|
56 6PZ 0.23387 -0.13566 0.00000 0.02045 -0.14440
|
|
57 7PX 0.00000 0.00000 2.87416 0.00000 0.00000
|
|
58 7PY -0.89607 -0.85086 0.00000 -0.20133 -4.30114
|
|
59 7PZ 1.60103 -0.91331 0.00000 1.17299 -1.76630
|
|
60 8D 0 0.00328 0.00003 0.00000 0.00743 0.00418
|
|
61 8D+1 0.00000 0.00000 0.00913 0.00000 0.00000
|
|
62 8D-1 -0.00790 0.00105 0.00000 0.01317 -0.00663
|
|
63 8D+2 -0.00017 0.00261 0.00000 0.01302 -0.00690
|
|
64 8D-2 0.00000 0.00000 0.00752 0.00000 0.00000
|
|
65 9D 0 0.11351 -0.08646 0.00000 0.04853 -0.36442
|
|
66 9D+1 0.00000 0.00000 0.06025 0.00000 0.00000
|
|
67 9D-1 -0.16554 0.11667 0.00000 -0.16806 0.17930
|
|
68 9D+2 -0.02982 -0.12484 0.00000 -0.03128 -0.27584
|
|
69 9D-2 0.00000 0.00000 -0.45370 0.00000 0.00000
|
|
70 3 H 1S -0.00589 -0.03420 0.00000 -0.00704 -0.02216
|
|
71 2S -0.10004 0.16776 0.00000 -0.98337 0.06313
|
|
72 3S -1.36816 -1.28213 0.00000 -3.32873 -2.56221
|
|
73 4S 0.18428 -0.09508 0.00000 -0.38919 0.91430
|
|
74 5PX 0.00600 -0.00154 0.00420 -0.00890 0.00126
|
|
75 5PY 0.00460 0.00089 0.00728 0.00514 0.00730
|
|
76 5PZ 0.00148 0.00854 0.00000 -0.01002 -0.00181
|
|
77 6PX -0.10757 -0.07380 -0.12174 0.30905 0.01958
|
|
78 6PY -0.20711 0.04261 -0.21087 -0.17843 -0.22562
|
|
79 6PZ -0.11693 -0.13566 0.00000 0.02045 0.07220
|
|
80 7PX -0.42336 -0.73686 -1.43708 -0.17436 0.64794
|
|
81 7PY -1.62936 0.42543 -2.48909 0.10067 -3.17888
|
|
82 7PZ -0.80052 -0.91331 0.00000 1.17299 0.88315
|
|
83 8D 0 -0.00164 0.00003 0.00000 0.00743 -0.00209
|
|
84 8D+1 0.00529 0.00091 -0.00456 0.01141 0.00099
|
|
85 8D-1 0.00127 -0.00053 -0.00790 -0.00659 -0.00492
|
|
86 8D+2 0.01081 -0.00130 -0.00652 -0.00651 -0.00501
|
|
87 8D-2 0.00634 0.00226 -0.00376 0.01128 0.00109
|
|
88 9D 0 -0.05675 -0.08646 0.00000 0.04853 0.18221
|
|
89 9D+1 0.03473 0.10104 -0.03012 -0.14554 -0.09444
|
|
90 9D-1 -0.10540 -0.05833 -0.05217 0.08403 0.01573
|
|
91 9D+2 0.14250 0.06242 0.39292 0.01564 0.17189
|
|
92 9D-2 0.09949 -0.10811 0.22685 -0.02709 0.25850
|
|
93 4 H 1S -0.00589 -0.03420 0.00000 -0.00704 -0.02216
|
|
94 2S -0.10004 0.16776 0.00000 -0.98337 0.06313
|
|
95 3S -1.36816 -1.28213 0.00000 -3.32873 -2.56221
|
|
96 4S 0.18428 -0.09508 0.00000 -0.38919 0.91430
|
|
97 5PX -0.00600 0.00154 0.00420 0.00890 -0.00126
|
|
98 5PY 0.00460 0.00089 -0.00728 0.00514 0.00730
|
|
99 5PZ 0.00148 0.00854 0.00000 -0.01002 -0.00181
|
|
100 6PX 0.10757 0.07380 -0.12174 -0.30905 -0.01958
|
|
101 6PY -0.20711 0.04261 0.21087 -0.17843 -0.22562
|
|
102 6PZ -0.11693 -0.13566 0.00000 0.02045 0.07220
|
|
103 7PX 0.42336 0.73686 -1.43708 0.17436 -0.64794
|
|
104 7PY -1.62936 0.42543 2.48909 0.10067 -3.17888
|
|
105 7PZ -0.80052 -0.91331 0.00000 1.17299 0.88315
|
|
106 8D 0 -0.00164 0.00003 0.00000 0.00743 -0.00209
|
|
107 8D+1 -0.00529 -0.00091 -0.00456 -0.01141 -0.00099
|
|
108 8D-1 0.00127 -0.00053 0.00790 -0.00659 -0.00492
|
|
109 8D+2 0.01081 -0.00130 0.00652 -0.00651 -0.00501
|
|
110 8D-2 -0.00634 -0.00226 -0.00376 -0.01128 -0.00109
|
|
111 9D 0 -0.05675 -0.08646 0.00000 0.04853 0.18221
|
|
112 9D+1 -0.03473 -0.10104 -0.03012 0.14554 0.09444
|
|
113 9D-1 -0.10540 -0.05833 0.05217 0.08403 0.01573
|
|
114 9D+2 0.14250 0.06242 -0.39292 0.01564 0.17189
|
|
115 9D-2 -0.09949 0.10811 0.22685 0.02709 -0.25850
|
|
21 22 23 24 25
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645
|
|
1 1 N 1S 0.00000 -0.07454 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.29838 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.06674 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 10.04341 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 7.37817 0.00000 0.00000 0.00000
|
|
6 6PX 0.02884 0.00000 0.00000 -0.15266 0.00000
|
|
7 6PY 0.00000 0.00000 -0.15266 0.00000 0.03788
|
|
8 6PZ 0.00000 -0.02338 0.00000 0.00000 0.00000
|
|
9 7PX -0.03498 0.00000 0.00000 -0.67050 0.00000
|
|
10 7PY 0.00000 0.00000 -0.67050 0.00000 -0.06471
|
|
11 7PZ 0.00000 -0.33125 0.00000 0.00000 0.00000
|
|
12 8PX 1.56438 0.00000 0.00000 -4.90261 0.00000
|
|
13 8PY 0.00000 0.00000 -4.90261 0.00000 -3.80771
|
|
14 8PZ 0.00000 -0.93181 0.00000 0.00000 0.00000
|
|
15 9PX 3.78883 0.00000 0.00000 -2.14365 0.00000
|
|
16 9PY 0.00000 0.00000 -2.14365 0.00000 -1.57321
|
|
17 9PZ 0.00000 -0.04648 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00930 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.00682 0.00000 0.00000 -0.00219 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00219 0.00000 0.00111
|
|
21 10D+2 0.00000 0.00000 -0.00172 0.00000 0.00220
|
|
22 10D-2 -0.00534 0.00000 0.00000 -0.00172 0.00000
|
|
23 11D 0 0.00000 -0.14000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.05856 0.00000 0.00000 0.24713 0.00000
|
|
25 11D-1 0.00000 0.00000 0.24713 0.00000 0.31433
|
|
26 11D+2 0.00000 0.00000 0.20167 0.00000 0.37887
|
|
27 11D-2 0.04421 0.00000 0.00000 0.20167 0.00000
|
|
28 12D 0 0.00000 0.03709 0.00000 0.00000 0.00000
|
|
29 12D+1 0.04356 0.00000 0.00000 0.17566 0.00000
|
|
30 12D-1 0.00000 0.00000 0.17566 0.00000 2.03259
|
|
31 12D+2 0.00000 0.00000 0.07891 0.00000 2.39734
|
|
32 12D-2 0.07712 0.00000 0.00000 0.07891 0.00000
|
|
33 13F 0 0.00000 0.01057 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00910 0.00000 0.00000 0.00136 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00136 0.00000 0.00888
|
|
36 13F+2 0.00000 0.00000 -0.01742 0.00000 -0.00467
|
|
37 13F-2 0.00679 0.00000 0.00000 -0.01742 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.01228 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00357 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.10546 0.00000 0.00000 0.04871 0.00000
|
|
42 14F-1 0.00000 0.00000 0.04871 0.00000 -0.09696
|
|
43 14F+2 0.00000 0.00000 0.01677 0.00000 -0.29168
|
|
44 14F-2 -0.09770 0.00000 0.00000 0.01677 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.04403 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -0.01297 0.01501 0.00000 -0.09518
|
|
48 2S 0.00000 -0.75969 1.37192 0.00000 2.24191
|
|
49 3S 0.00000 -4.23899 15.23765 0.00000 10.00456
|
|
50 4S 0.00000 -0.60935 2.45424 0.00000 1.05041
|
|
51 5PX 0.00803 0.00000 0.00000 -0.01438 0.00000
|
|
52 5PY 0.00000 -0.01459 0.00724 0.00000 -0.03476
|
|
53 5PZ 0.00000 0.00474 -0.01202 0.00000 0.01124
|
|
54 6PX -0.21432 0.00000 0.00000 0.14763 0.00000
|
|
55 6PY 0.00000 0.39567 -0.68314 0.00000 -0.45928
|
|
56 6PZ 0.00000 -0.21025 0.38261 0.00000 0.04701
|
|
57 7PX -2.80480 0.00000 0.00000 -0.48177 0.00000
|
|
58 7PY 0.00000 1.94306 -5.74187 0.00000 -2.19024
|
|
59 7PZ 0.00000 -1.07875 1.82570 0.00000 -0.46114
|
|
60 8D 0 0.00000 0.00043 -0.01285 0.00000 -0.01015
|
|
61 8D+1 -0.00435 0.00000 0.00000 -0.00600 0.00000
|
|
62 8D-1 0.00000 0.01185 -0.02706 0.00000 -0.01024
|
|
63 8D+2 0.00000 0.00723 -0.03273 0.00000 -0.02436
|
|
64 8D-2 -0.00438 0.00000 0.00000 -0.00386 0.00000
|
|
65 9D 0 0.00000 0.05083 -0.09585 0.00000 0.00772
|
|
66 9D+1 -0.03879 0.00000 0.00000 0.07140 0.00000
|
|
67 9D-1 0.00000 0.19054 -0.25551 0.00000 0.27041
|
|
68 9D+2 0.00000 0.19730 -0.25463 0.00000 0.11102
|
|
69 9D-2 0.32113 0.00000 0.00000 -0.06884 0.00000
|
|
70 3 H 1S 0.03837 -0.01297 -0.00751 0.01300 0.04759
|
|
71 2S -0.10934 -0.75969 -0.68596 1.18812 -1.12095
|
|
72 3S 4.43788 -4.23899 -7.61883 13.19619 -5.00228
|
|
73 4S -1.58361 -0.60935 -1.22712 2.12544 -0.52521
|
|
74 5PX 0.00584 -0.01263 -0.00936 0.00183 0.01415
|
|
75 5PY 0.00126 0.00729 -0.00897 -0.00936 -0.01026
|
|
76 5PZ 0.00313 0.00474 0.00601 -0.01041 -0.00562
|
|
77 6PX -0.24823 0.34266 0.35973 -0.47545 0.16399
|
|
78 6PY 0.01958 -0.19783 -0.06006 0.35973 -0.17524
|
|
79 6PZ -0.12505 -0.21025 -0.19130 0.33135 -0.02351
|
|
80 7PX -3.92705 1.68274 2.27769 -4.42684 0.37957
|
|
81 7PY 0.64794 -0.97153 -1.79679 2.27769 -1.53282
|
|
82 7PZ -1.52966 -1.07875 -0.91285 1.58110 0.23057
|
|
83 8D 0 0.00362 0.00043 0.00643 -0.01113 0.00507
|
|
84 8D+1 -0.00606 0.01027 0.00912 -0.02180 0.00452
|
|
85 8D-1 0.00099 -0.00593 -0.01127 0.00912 -0.00242
|
|
86 8D+2 0.00109 -0.00361 -0.01107 0.01250 0.00202
|
|
87 8D-2 -0.00627 0.00626 0.01250 -0.02551 0.01523
|
|
88 9D 0 -0.31560 0.05083 0.04792 -0.08301 -0.00386
|
|
89 9D+1 0.12478 0.16501 0.14156 -0.17379 -0.19641
|
|
90 9D-1 -0.09444 -0.09527 -0.01033 0.14156 -0.06978
|
|
91 9D+2 0.25850 -0.09865 -0.11529 0.08045 0.09800
|
|
92 9D-2 -0.12660 0.17087 0.08045 -0.20818 -0.00751
|
|
93 4 H 1S -0.03837 -0.01297 -0.00751 -0.01300 0.04759
|
|
94 2S 0.10934 -0.75969 -0.68596 -1.18812 -1.12095
|
|
95 3S -4.43788 -4.23899 -7.61883 -13.19619 -5.00228
|
|
96 4S 1.58361 -0.60935 -1.22712 -2.12544 -0.52521
|
|
97 5PX 0.00584 0.01263 0.00936 0.00183 -0.01415
|
|
98 5PY -0.00126 0.00729 -0.00897 0.00936 -0.01026
|
|
99 5PZ -0.00313 0.00474 0.00601 0.01041 -0.00562
|
|
100 6PX -0.24823 -0.34266 -0.35973 -0.47545 -0.16399
|
|
101 6PY -0.01958 -0.19783 -0.06006 -0.35973 -0.17524
|
|
102 6PZ 0.12505 -0.21025 -0.19130 -0.33135 -0.02351
|
|
103 7PX -3.92705 -1.68274 -2.27769 -4.42684 -0.37957
|
|
104 7PY -0.64794 -0.97153 -1.79679 -2.27769 -1.53282
|
|
105 7PZ 1.52966 -1.07875 -0.91285 -1.58110 0.23057
|
|
106 8D 0 -0.00362 0.00043 0.00643 0.01113 0.00507
|
|
107 8D+1 -0.00606 -0.01027 -0.00912 -0.02180 -0.00452
|
|
108 8D-1 -0.00099 -0.00593 -0.01127 -0.00912 -0.00242
|
|
109 8D+2 -0.00109 -0.00361 -0.01107 -0.01250 0.00202
|
|
110 8D-2 -0.00627 -0.00626 -0.01250 -0.02551 -0.01523
|
|
111 9D 0 0.31560 0.05083 0.04792 0.08301 -0.00386
|
|
112 9D+1 0.12478 -0.16501 -0.14156 -0.17379 0.19641
|
|
113 9D-1 0.09444 -0.09527 -0.01033 -0.14156 -0.06978
|
|
114 9D+2 -0.25850 -0.09865 -0.11529 -0.08045 0.09800
|
|
115 9D-2 -0.12660 -0.17087 -0.08045 -0.20818 0.00751
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929
|
|
1 1 N 1S 0.00000 -0.02593 0.00000 0.00000 -0.05514
|
|
2 2S 0.00000 -0.04720 0.00000 0.00000 0.07170
|
|
3 3S 0.00000 -0.09062 0.00000 0.00000 -0.08458
|
|
4 4S 0.00000 6.31089 0.00000 0.00000 6.38721
|
|
5 5S 0.00000 5.41806 0.00000 0.00000 1.13506
|
|
6 6PX 0.03788 0.00000 -0.02646 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.02646 0.00000
|
|
8 6PZ 0.00000 0.05150 0.00000 0.00000 0.14058
|
|
9 7PX -0.06471 0.00000 -0.05237 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.05237 0.00000
|
|
11 7PZ 0.00000 -0.13816 0.00000 0.00000 -0.07203
|
|
12 8PX -3.80771 0.00000 0.49119 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.49119 0.00000
|
|
14 8PZ 0.00000 0.04787 0.00000 0.00000 -5.08905
|
|
15 9PX -1.57321 0.00000 0.99074 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.99074 0.00000
|
|
17 9PZ 0.00000 0.51523 0.00000 0.00000 -0.39045
|
|
18 10D 0 0.00000 -0.01098 0.00000 0.00000 0.00430
|
|
19 10D+1 0.00111 0.00000 -0.00741 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00741 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00098 0.00000
|
|
22 10D-2 0.00220 0.00000 -0.00098 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.34049 0.00000 0.00000 -0.03398
|
|
24 11D+1 0.31433 0.00000 -0.19439 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.19439 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.30252 0.00000
|
|
27 11D-2 0.37887 0.00000 0.30252 0.00000 0.00000
|
|
28 12D 0 0.00000 -2.41554 0.00000 0.00000 -0.17128
|
|
29 12D+1 2.03259 0.00000 -1.95947 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.95947 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 2.10394 0.00000
|
|
32 12D-2 2.39734 0.00000 2.10394 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00189 0.00000 0.00000 -0.01674
|
|
34 13F+1 0.00888 0.00000 -0.00471 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00471 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
37 13F-2 -0.00467 0.00000 0.00028 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00586 0.00000 0.00000 -0.00614
|
|
40 14F 0 0.00000 0.19661 0.00000 0.00000 0.36913
|
|
41 14F+1 -0.09696 0.00000 0.21496 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.21496 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.09900 0.00000
|
|
44 14F-2 -0.29168 0.00000 -0.09900 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.35449 0.00000 0.00000 -0.27670
|
|
47 2 H 1S 0.00000 0.02133 0.00000 0.01787 -0.03759
|
|
48 2S 0.00000 -1.71357 0.00000 0.04845 -2.93046
|
|
49 3S 0.00000 -2.82340 0.00000 3.42296 -0.57678
|
|
50 4S 0.00000 -0.25319 0.00000 -0.33558 -0.07118
|
|
51 5PX -0.00210 0.00000 0.03698 0.00000 0.00000
|
|
52 5PY 0.00000 0.02119 0.00000 -0.01232 0.01506
|
|
53 5PZ 0.00000 0.01776 0.00000 -0.03098 -0.03152
|
|
54 6PX -0.08056 0.00000 -0.47397 0.00000 0.00000
|
|
55 6PY 0.00000 0.35569 0.00000 0.08835 0.44977
|
|
56 6PZ 0.00000 -0.47388 0.00000 0.43722 0.00453
|
|
57 7PX -1.31368 0.00000 -2.13653 0.00000 0.00000
|
|
58 7PY 0.00000 -0.35071 0.00000 -1.04706 0.31007
|
|
59 7PZ 0.00000 -1.13045 0.00000 1.65475 0.77178
|
|
60 8D 0 0.00000 -0.00019 0.00000 0.00908 0.00184
|
|
61 8D+1 0.00019 0.00000 0.00669 0.00000 0.00000
|
|
62 8D-1 0.00000 0.02290 0.00000 -0.01382 0.01708
|
|
63 8D+2 0.00000 0.01703 0.00000 0.00706 0.01015
|
|
64 8D-2 0.01082 0.00000 0.02849 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.17269 0.00000 0.25188 0.33831
|
|
66 9D+1 -0.18318 0.00000 -0.12862 0.00000 0.00000
|
|
67 9D-1 0.00000 0.15063 0.00000 -0.31664 -0.24850
|
|
68 9D+2 0.00000 -0.15323 0.00000 0.04653 0.06449
|
|
69 9D-2 0.09367 0.00000 0.37661 0.00000 0.00000
|
|
70 3 H 1S -0.08243 0.02133 0.01548 -0.00894 -0.03759
|
|
71 2S 1.94155 -1.71357 0.04196 -0.02422 -2.93046
|
|
72 3S 8.66420 -2.82340 2.96437 -1.71148 -0.57678
|
|
73 4S 0.90968 -0.25319 -0.29062 0.16779 -0.07118
|
|
74 5PX -0.02660 0.01835 0.00000 0.02135 0.01305
|
|
75 5PY 0.01415 -0.01060 0.02135 0.02466 -0.00753
|
|
76 5PZ 0.00973 0.01776 -0.02683 0.01549 -0.03152
|
|
77 6PX -0.36460 0.30804 -0.05223 -0.24349 0.38951
|
|
78 6PY 0.16399 -0.17785 -0.24349 -0.33339 -0.22489
|
|
79 6PZ 0.04071 -0.47388 0.37864 -0.21861 0.00453
|
|
80 7PX -1.97110 -0.30373 -1.31943 -0.47175 0.26853
|
|
81 7PY 0.37957 0.17536 -0.47175 -1.86417 -0.15504
|
|
82 7PZ -0.39935 -1.13045 1.43305 -0.82737 0.77178
|
|
83 8D 0 -0.00879 -0.00019 0.00786 -0.00454 0.00184
|
|
84 8D+1 -0.00763 0.01983 -0.00869 0.00888 0.01479
|
|
85 8D-1 0.00452 -0.01145 0.00888 0.00156 -0.00854
|
|
86 8D+2 0.01523 -0.00851 0.00928 0.02313 -0.00507
|
|
87 8D-2 -0.01556 0.01475 0.01242 0.00928 0.00879
|
|
88 9D 0 0.00668 -0.17269 0.21814 -0.12594 0.33831
|
|
89 9D+1 0.15701 0.13045 -0.26964 0.08141 -0.21521
|
|
90 9D-1 -0.19641 -0.07531 0.08141 -0.17563 0.12425
|
|
91 9D+2 -0.00751 0.07661 0.14293 0.29409 -0.03225
|
|
92 9D-2 0.10668 -0.13270 0.12905 0.14293 0.05585
|
|
93 4 H 1S 0.08243 0.02133 -0.01548 -0.00894 -0.03759
|
|
94 2S -1.94155 -1.71357 -0.04196 -0.02422 -2.93046
|
|
95 3S -8.66420 -2.82340 -2.96437 -1.71148 -0.57678
|
|
96 4S -0.90968 -0.25319 0.29062 0.16779 -0.07118
|
|
97 5PX -0.02660 -0.01835 0.00000 -0.02135 -0.01305
|
|
98 5PY -0.01415 -0.01060 -0.02135 0.02466 -0.00753
|
|
99 5PZ -0.00973 0.01776 0.02683 0.01549 -0.03152
|
|
100 6PX -0.36460 -0.30804 -0.05223 0.24349 -0.38951
|
|
101 6PY -0.16399 -0.17785 0.24349 -0.33339 -0.22489
|
|
102 6PZ -0.04071 -0.47388 -0.37864 -0.21861 0.00453
|
|
103 7PX -1.97110 0.30373 -1.31943 0.47175 -0.26853
|
|
104 7PY -0.37957 0.17536 0.47175 -1.86417 -0.15504
|
|
105 7PZ 0.39935 -1.13045 -1.43305 -0.82737 0.77178
|
|
106 8D 0 0.00879 -0.00019 -0.00786 -0.00454 0.00184
|
|
107 8D+1 -0.00763 -0.01983 -0.00869 -0.00888 -0.01479
|
|
108 8D-1 -0.00452 -0.01145 -0.00888 0.00156 -0.00854
|
|
109 8D+2 -0.01523 -0.00851 -0.00928 0.02313 -0.00507
|
|
110 8D-2 -0.01556 -0.01475 0.01242 -0.00928 -0.00879
|
|
111 9D 0 -0.00668 -0.17269 -0.21814 -0.12594 0.33831
|
|
112 9D+1 0.15701 -0.13045 -0.26964 -0.08141 0.21521
|
|
113 9D-1 0.19641 -0.07531 -0.08141 -0.17563 0.12425
|
|
114 9D+2 0.00751 0.07661 -0.14293 0.29409 -0.03225
|
|
115 9D-2 0.10668 0.13270 0.12905 -0.14293 -0.05585
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391
|
|
1 1 N 1S 0.00000 0.00000 0.00951 0.04324 0.00000
|
|
2 2S 0.00000 0.00000 -0.08096 -0.21884 0.00000
|
|
3 3S 0.00000 0.00000 -0.07530 -0.15442 0.00000
|
|
4 4S 0.00000 0.00000 3.34164 9.13461 0.00000
|
|
5 5S 0.00000 0.00000 3.75583 7.13473 0.00000
|
|
6 6PX 0.00000 -0.11843 0.00000 0.00000 0.00000
|
|
7 6PY -0.11843 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.09304 0.22005 0.00000
|
|
9 7PX 0.00000 -0.21291 0.00000 0.00000 0.00000
|
|
10 7PY -0.21291 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.01755 -0.12440 0.00000
|
|
12 8PX 0.00000 -1.12971 0.00000 0.00000 0.00000
|
|
13 8PY -1.12971 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.76172 -5.36530 0.00000
|
|
15 9PX 0.00000 -0.22227 0.00000 0.00000 0.00000
|
|
16 9PY -0.22227 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.43225 -1.75115 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00336 -0.01733 0.00000
|
|
19 10D+1 0.00000 -0.00443 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00443 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.02394 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.02394 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.16534 -0.08904 0.00000
|
|
24 11D+1 0.00000 -0.03875 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.03875 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.16770 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.16770 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.93967 1.13974 0.00000
|
|
29 12D+1 0.00000 0.53784 0.00000 0.00000 0.00000
|
|
30 12D-1 0.53784 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 1.54041 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 1.54041 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.02458 0.02678 0.00000
|
|
34 13F+1 0.00000 -0.00557 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00557 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.02244 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.02244 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01810
|
|
39 13F-3 0.00000 0.00000 -0.05510 -0.01117 0.00000
|
|
40 14F 0 0.00000 0.00000 0.36749 0.08391 0.00000
|
|
41 14F+1 0.00000 0.07683 0.00000 0.00000 0.00000
|
|
42 14F-1 0.07683 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.41100 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.41100 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.55041
|
|
46 14F-3 0.00000 0.00000 0.24939 -0.25135 0.00000
|
|
47 2 H 1S 0.09323 0.00000 0.05295 0.08732 0.00000
|
|
48 2S 2.13944 0.00000 -0.71913 -1.55933 0.00000
|
|
49 3S -0.06871 0.00000 -1.98372 -4.20406 0.00000
|
|
50 4S 0.31706 0.00000 -0.15550 -0.33481 0.00000
|
|
51 5PX 0.00000 0.00611 0.00000 0.00000 -0.04244
|
|
52 5PY -0.03532 0.00000 0.00763 -0.01028 0.00000
|
|
53 5PZ 0.01491 0.00000 -0.00940 -0.02404 0.00000
|
|
54 6PX 0.00000 -0.55995 0.00000 0.00000 0.66242
|
|
55 6PY 0.21982 0.00000 0.47888 1.06852 0.00000
|
|
56 6PZ -0.12335 0.00000 0.03325 -0.11221 0.00000
|
|
57 7PX 0.00000 -0.12892 0.00000 0.00000 2.43971
|
|
58 7PY 0.20948 0.00000 -0.07372 0.76864 0.00000
|
|
59 7PZ -0.08718 0.00000 0.01109 0.82925 0.00000
|
|
60 8D 0 0.01368 0.00000 0.01031 0.02112 0.00000
|
|
61 8D+1 0.00000 -0.02047 0.00000 0.00000 0.01666
|
|
62 8D-1 0.00907 0.00000 0.01076 0.03351 0.00000
|
|
63 8D+2 0.01473 0.00000 0.02715 0.03389 0.00000
|
|
64 8D-2 0.00000 0.04765 0.00000 0.00000 0.01030
|
|
65 9D 0 -0.09202 0.00000 0.44909 -0.02132 0.00000
|
|
66 9D+1 0.00000 0.36756 0.00000 0.00000 0.35573
|
|
67 9D-1 -0.06706 0.00000 0.16208 -0.43366 0.00000
|
|
68 9D+2 -0.14457 0.00000 -0.47364 0.26168 0.00000
|
|
69 9D-2 0.00000 0.04717 0.00000 0.00000 -1.36198
|
|
70 3 H 1S -0.04662 0.08074 0.05295 0.08732 0.00000
|
|
71 2S -1.06972 1.85281 -0.71913 -1.55933 0.00000
|
|
72 3S 0.03436 -0.05951 -1.98372 -4.20406 0.00000
|
|
73 4S -0.15853 0.27458 -0.15550 -0.33481 0.00000
|
|
74 5PX 0.01794 -0.02496 0.00661 -0.00890 0.02122
|
|
75 5PY -0.00424 0.01794 -0.00382 0.00514 0.03675
|
|
76 5PZ -0.00745 0.01291 -0.00940 -0.02404 0.00000
|
|
77 6PX -0.33765 0.02488 0.41472 0.92536 -0.33121
|
|
78 6PY -0.36501 -0.33765 -0.23944 -0.53426 -0.57368
|
|
79 6PZ 0.06168 -0.10683 0.03325 -0.11221 0.00000
|
|
80 7PX -0.14653 0.12488 -0.06384 0.66566 -1.21985
|
|
81 7PY -0.04432 -0.14653 0.03686 -0.38432 -2.11285
|
|
82 7PZ 0.04359 -0.07550 0.01109 0.82925 0.00000
|
|
83 8D 0 -0.00684 0.01184 0.01031 0.02112 0.00000
|
|
84 8D+1 -0.01279 0.00168 0.00932 0.02902 -0.00833
|
|
85 8D-1 -0.01309 -0.01279 -0.00538 -0.01675 -0.01443
|
|
86 8D+2 0.03942 0.01425 -0.01357 -0.01694 -0.00892
|
|
87 8D-2 0.01425 0.02296 0.02351 0.02935 -0.00515
|
|
88 9D 0 0.04601 -0.07969 0.44909 -0.02132 0.00000
|
|
89 9D+1 0.18819 0.04160 0.14036 -0.37556 -0.17786
|
|
90 9D-1 0.25890 0.18819 -0.08104 0.21683 -0.30807
|
|
91 9D+2 -0.00077 0.08303 0.23682 -0.13084 1.17951
|
|
92 9D-2 0.08303 -0.09664 -0.41019 0.22662 0.68099
|
|
93 4 H 1S -0.04662 -0.08074 0.05295 0.08732 0.00000
|
|
94 2S -1.06972 -1.85281 -0.71913 -1.55933 0.00000
|
|
95 3S 0.03436 0.05951 -1.98372 -4.20406 0.00000
|
|
96 4S -0.15853 -0.27458 -0.15550 -0.33481 0.00000
|
|
97 5PX -0.01794 -0.02496 -0.00661 0.00890 0.02122
|
|
98 5PY -0.00424 -0.01794 -0.00382 0.00514 -0.03675
|
|
99 5PZ -0.00745 -0.01291 -0.00940 -0.02404 0.00000
|
|
100 6PX 0.33765 0.02488 -0.41472 -0.92536 -0.33121
|
|
101 6PY -0.36501 0.33765 -0.23944 -0.53426 0.57368
|
|
102 6PZ 0.06168 0.10683 0.03325 -0.11221 0.00000
|
|
103 7PX 0.14653 0.12488 0.06384 -0.66566 -1.21985
|
|
104 7PY -0.04432 0.14653 0.03686 -0.38432 2.11285
|
|
105 7PZ 0.04359 0.07550 0.01109 0.82925 0.00000
|
|
106 8D 0 -0.00684 -0.01184 0.01031 0.02112 0.00000
|
|
107 8D+1 0.01279 0.00168 -0.00932 -0.02902 -0.00833
|
|
108 8D-1 -0.01309 0.01279 -0.00538 -0.01675 0.01443
|
|
109 8D+2 0.03942 -0.01425 -0.01357 -0.01694 0.00892
|
|
110 8D-2 -0.01425 0.02296 -0.02351 -0.02935 -0.00515
|
|
111 9D 0 0.04601 0.07969 0.44909 -0.02132 0.00000
|
|
112 9D+1 -0.18819 0.04160 -0.14036 0.37556 -0.17786
|
|
113 9D-1 0.25890 -0.18819 -0.08104 0.21683 0.30807
|
|
114 9D+2 -0.00077 -0.08303 0.23682 -0.13084 -1.17951
|
|
115 9D-2 -0.08303 -0.09664 0.41019 -0.22662 0.68099
|
|
36 37 38 39 40
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12583
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06736
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00800
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 12.07158
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.55007
|
|
6 6PX 0.00000 -0.15415 0.00000 0.13768 0.00000
|
|
7 6PY -0.15415 0.00000 0.13768 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.04174
|
|
9 7PX 0.00000 -0.03952 0.00000 -0.09402 0.00000
|
|
10 7PY -0.03952 0.00000 -0.09402 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22956
|
|
12 8PX 0.00000 9.34155 0.00000 -0.77956 0.00000
|
|
13 8PY 9.34155 0.00000 -0.77956 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.74085
|
|
15 9PX 0.00000 3.26212 0.00000 0.52593 0.00000
|
|
16 9PY 3.26212 0.00000 0.52593 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.45632
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02206
|
|
19 10D+1 0.00000 0.00568 0.00000 0.00843 0.00000
|
|
20 10D-1 0.00568 0.00000 0.00843 0.00000 0.00000
|
|
21 10D+2 0.00350 0.00000 0.03901 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00350 0.00000 0.03901 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.31441
|
|
24 11D+1 0.00000 -0.07818 0.00000 0.11714 0.00000
|
|
25 11D-1 -0.07818 0.00000 0.11714 0.00000 0.00000
|
|
26 11D+2 -0.10013 0.00000 -0.08335 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.10013 0.00000 -0.08335 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.22234
|
|
29 12D+1 0.00000 -0.83121 0.00000 -1.74432 0.00000
|
|
30 12D-1 -0.83121 0.00000 -1.74432 0.00000 0.00000
|
|
31 12D+2 -0.93813 0.00000 -1.34236 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.93813 0.00000 -1.34236 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00264
|
|
34 13F+1 0.00000 0.01436 0.00000 -0.02242 0.00000
|
|
35 13F-1 0.01436 0.00000 -0.02242 0.00000 0.00000
|
|
36 13F+2 0.01646 0.00000 0.01137 0.00000 0.00000
|
|
37 13F-2 0.00000 0.01646 0.00000 0.01137 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00549
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00165
|
|
41 14F+1 0.00000 -0.33216 0.00000 0.24710 0.00000
|
|
42 14F-1 -0.33216 0.00000 0.24710 0.00000 0.00000
|
|
43 14F+2 -0.12302 0.00000 0.01221 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.12302 0.00000 0.01221 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.09903
|
|
47 2 H 1S 0.02962 0.00000 -0.08665 0.00000 0.03875
|
|
48 2S -2.56373 0.00000 -1.37376 0.00000 -0.74088
|
|
49 3S -6.61823 0.00000 7.59963 0.00000 -3.47064
|
|
50 4S -1.70175 0.00000 0.22701 0.00000 -0.27802
|
|
51 5PX 0.00000 0.04724 0.00000 0.00961 0.00000
|
|
52 5PY 0.04615 0.00000 0.03698 0.00000 -0.01735
|
|
53 5PZ 0.02899 0.00000 -0.02364 0.00000 0.01259
|
|
54 6PX 0.00000 -0.57360 0.00000 0.06801 0.00000
|
|
55 6PY 0.09845 0.00000 -0.38895 0.00000 0.52994
|
|
56 6PZ -0.74357 0.00000 0.57930 0.00000 -0.38598
|
|
57 7PX 0.00000 -1.88166 0.00000 -0.57386 0.00000
|
|
58 7PY -0.13621 0.00000 -4.00759 0.00000 1.74714
|
|
59 7PZ -2.34707 0.00000 0.62271 0.00000 -1.37990
|
|
60 8D 0 0.01687 0.00000 0.01807 0.00000 -0.00519
|
|
61 8D+1 0.00000 -0.00007 0.00000 -0.01865 0.00000
|
|
62 8D-1 0.01803 0.00000 -0.02555 0.00000 -0.00026
|
|
63 8D+2 0.01891 0.00000 -0.01452 0.00000 -0.00416
|
|
64 8D-2 0.00000 -0.00755 0.00000 -0.00873 0.00000
|
|
65 9D 0 -0.96823 0.00000 -0.68658 0.00000 0.03028
|
|
66 9D+1 0.00000 -0.30854 0.00000 0.99663 0.00000
|
|
67 9D-1 0.57632 0.00000 -0.15895 0.00000 0.82714
|
|
68 9D+2 -0.68611 0.00000 -0.22625 0.00000 0.53525
|
|
69 9D-2 0.00000 0.98912 0.00000 -0.05800 0.00000
|
|
70 3 H 1S -0.01481 0.02565 0.04332 -0.07504 0.03875
|
|
71 2S 1.28186 -2.22025 0.68688 -1.18971 -0.74088
|
|
72 3S 3.30912 -5.73156 -3.79982 6.58147 -3.47064
|
|
73 4S 0.85087 -1.47376 -0.11350 0.19660 -0.27802
|
|
74 5PX 0.00047 0.04642 -0.01186 0.03014 -0.01502
|
|
75 5PY 0.04697 0.00047 0.01645 -0.01186 0.00867
|
|
76 5PZ -0.01450 0.02511 0.01182 -0.02047 0.01259
|
|
77 6PX -0.29101 -0.06956 0.19787 -0.27471 0.45894
|
|
78 6PY -0.40559 -0.29101 -0.04623 0.19787 -0.26497
|
|
79 6PZ 0.37178 -0.64395 -0.28965 0.50169 -0.38598
|
|
80 7PX -0.75580 -0.57258 1.48685 -3.14916 1.51307
|
|
81 7PY -1.44530 -0.75580 -1.43230 1.48685 -0.87357
|
|
82 7PZ 1.17353 -2.03262 -0.31136 0.53929 -1.37990
|
|
83 8D 0 -0.00843 0.01461 -0.00904 0.01565 -0.00519
|
|
84 8D+1 -0.00784 0.01351 0.00299 -0.02382 -0.00022
|
|
85 8D-1 0.00446 -0.00784 -0.02037 0.00299 0.00013
|
|
86 8D+2 -0.00094 -0.01146 -0.01018 0.00251 0.00208
|
|
87 8D-2 -0.01146 0.01229 0.00251 -0.01307 -0.00360
|
|
88 9D 0 0.48411 -0.83851 0.34329 -0.59459 0.03028
|
|
89 9D+1 -0.38316 0.35511 0.50038 0.12994 0.71632
|
|
90 9D-1 -0.08732 -0.38316 0.70773 0.50038 -0.41357
|
|
91 9D+2 0.57031 0.72540 -0.10006 0.07286 -0.26762
|
|
92 9D-2 0.72540 -0.26730 0.07286 -0.18419 0.46354
|
|
93 4 H 1S -0.01481 -0.02565 0.04332 0.07504 0.03875
|
|
94 2S 1.28186 2.22025 0.68688 1.18971 -0.74088
|
|
95 3S 3.30912 5.73156 -3.79982 -6.58147 -3.47064
|
|
96 4S 0.85087 1.47376 -0.11350 -0.19660 -0.27802
|
|
97 5PX -0.00047 0.04642 0.01186 0.03014 0.01502
|
|
98 5PY 0.04697 -0.00047 0.01645 0.01186 0.00867
|
|
99 5PZ -0.01450 -0.02511 0.01182 0.02047 0.01259
|
|
100 6PX 0.29101 -0.06956 -0.19787 -0.27471 -0.45894
|
|
101 6PY -0.40559 0.29101 -0.04623 -0.19787 -0.26497
|
|
102 6PZ 0.37178 0.64395 -0.28965 -0.50169 -0.38598
|
|
103 7PX 0.75580 -0.57258 -1.48685 -3.14916 -1.51307
|
|
104 7PY -1.44530 0.75580 -1.43230 -1.48685 -0.87357
|
|
105 7PZ 1.17353 2.03262 -0.31136 -0.53929 -1.37990
|
|
106 8D 0 -0.00843 -0.01461 -0.00904 -0.01565 -0.00519
|
|
107 8D+1 0.00784 0.01351 -0.00299 -0.02382 0.00022
|
|
108 8D-1 0.00446 0.00784 -0.02037 -0.00299 0.00013
|
|
109 8D+2 -0.00094 0.01146 -0.01018 -0.00251 0.00208
|
|
110 8D-2 0.01146 0.01229 -0.00251 -0.01307 0.00360
|
|
111 9D 0 0.48411 0.83851 0.34329 0.59459 0.03028
|
|
112 9D+1 0.38316 0.35511 -0.50038 0.12994 -0.71632
|
|
113 9D-1 -0.08732 0.38316 0.70773 -0.50038 -0.41357
|
|
114 9D+2 0.57031 -0.72540 -0.10006 -0.07286 -0.26762
|
|
115 9D-2 -0.72540 -0.26730 -0.07286 -0.18419 -0.46354
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.13288 0.00000 0.17820 0.00000
|
|
7 6PY 0.13288 0.00000 0.00000 0.00000 0.17820
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.51347 0.00000 -0.66348 0.00000
|
|
10 7PY -0.51347 0.00000 0.00000 0.00000 -0.66348
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 2.40252 0.00000 -6.29332 0.00000
|
|
13 8PY 2.40252 0.00000 0.00000 0.00000 -6.29332
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.00872 0.00000 -1.18625 0.00000
|
|
16 9PY -0.00872 0.00000 0.00000 0.00000 -1.18625
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.04406 0.00000 -0.04763 0.00000
|
|
20 10D-1 0.04406 0.00000 0.00000 0.00000 -0.04763
|
|
21 10D+2 0.00498 0.00000 0.00000 0.00000 -0.00114
|
|
22 10D-2 0.00000 0.00498 0.00000 -0.00114 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.10515 0.00000 0.82110 0.00000
|
|
25 11D-1 -0.10515 0.00000 0.00000 0.00000 0.82110
|
|
26 11D+2 0.31886 0.00000 0.00000 0.00000 0.59687
|
|
27 11D-2 0.00000 0.31886 0.00000 0.59687 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.99418 0.00000 2.32866 0.00000
|
|
30 12D-1 -0.99418 0.00000 0.00000 0.00000 2.32866
|
|
31 12D+2 -1.02857 0.00000 0.00000 0.00000 1.78757
|
|
32 12D-2 0.00000 -1.02857 0.00000 1.78757 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00448 0.00000 0.01636 0.00000
|
|
35 13F-1 0.00448 0.00000 0.00000 0.00000 0.01636
|
|
36 13F+2 -0.01774 0.00000 0.00000 0.00000 -0.04491
|
|
37 13F-2 0.00000 -0.01774 0.00000 -0.04491 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.03923 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.01865 0.00000 -0.26981 0.00000
|
|
42 14F-1 -0.01865 0.00000 0.00000 0.00000 -0.26981
|
|
43 14F+2 0.11168 0.00000 0.00000 0.00000 -0.26504
|
|
44 14F-2 0.00000 0.11168 0.00000 -0.26504 0.00000
|
|
45 14F+3 0.00000 0.00000 0.68053 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.10257 0.00000 0.00000 0.00000 -0.01234
|
|
48 2S -0.71963 0.00000 0.00000 0.00000 4.73427
|
|
49 3S 0.08350 0.00000 0.00000 0.00000 12.26041
|
|
50 4S 0.46426 0.00000 0.00000 0.00000 1.07798
|
|
51 5PX 0.00000 0.00433 -0.00457 0.00062 0.00000
|
|
52 5PY 0.02479 0.00000 0.00000 0.00000 -0.05837
|
|
53 5PZ 0.00783 0.00000 0.00000 0.00000 0.03179
|
|
54 6PX 0.00000 -0.08195 0.59117 -0.05951 0.00000
|
|
55 6PY -0.72173 0.00000 0.00000 0.00000 -1.73553
|
|
56 6PZ 0.22098 0.00000 0.00000 0.00000 0.15905
|
|
57 7PX 0.00000 0.04934 -0.28459 -0.77098 0.00000
|
|
58 7PY -0.94292 0.00000 0.00000 0.00000 -3.97620
|
|
59 7PZ 1.16393 0.00000 0.00000 0.00000 0.15024
|
|
60 8D 0 -0.01732 0.00000 0.00000 0.00000 -0.02652
|
|
61 8D+1 0.00000 -0.00351 -0.01941 0.00855 0.00000
|
|
62 8D-1 -0.02011 0.00000 0.00000 0.00000 -0.04159
|
|
63 8D+2 -0.01156 0.00000 0.00000 0.00000 -0.08771
|
|
64 8D-2 0.00000 -0.00352 -0.02581 0.00624 0.00000
|
|
65 9D 0 0.13508 0.00000 0.00000 0.00000 -0.99621
|
|
66 9D+1 0.00000 -0.14770 1.22432 -0.67133 0.00000
|
|
67 9D-1 -1.25064 0.00000 0.00000 0.00000 0.02357
|
|
68 9D+2 -1.13005 0.00000 0.00000 0.00000 -0.85673
|
|
69 9D-2 0.00000 0.47772 0.05672 -0.12218 0.00000
|
|
70 3 H 1S 0.05128 -0.08883 0.00000 -0.01069 0.00617
|
|
71 2S 0.35981 -0.62322 0.00000 4.10000 -2.36714
|
|
72 3S -0.04175 0.07231 0.00000 10.61783 -6.13021
|
|
73 4S -0.23213 0.40206 0.00000 0.93355 -0.53899
|
|
74 5PX -0.00886 0.01967 0.00229 -0.04362 0.02554
|
|
75 5PY 0.00944 -0.00886 0.00396 0.02554 -0.01413
|
|
76 5PZ -0.00391 0.00678 0.00000 0.02753 -0.01589
|
|
77 6PX 0.27703 -0.56178 -0.29558 -1.31653 0.72574
|
|
78 6PY -0.24189 0.27703 -0.51196 0.72574 -0.47852
|
|
79 6PZ -0.11049 0.19137 0.00000 0.13774 -0.07953
|
|
80 7PX 0.42966 -0.69486 0.14230 -3.17489 1.38790
|
|
81 7PY -0.19873 0.42966 0.24646 1.38790 -1.57228
|
|
82 7PZ -0.58197 1.00800 0.00000 0.13012 -0.07512
|
|
83 8D 0 0.00866 -0.01500 0.00000 -0.02297 0.01326
|
|
84 8D+1 0.00719 -0.01596 0.00970 -0.02906 0.02171
|
|
85 8D-1 -0.00766 0.00719 0.01681 0.02171 -0.00399
|
|
86 8D+2 -0.00553 0.00348 0.02235 0.04068 -0.01725
|
|
87 8D-2 0.00348 -0.00955 0.01291 -0.06423 0.04068
|
|
88 9D 0 -0.06754 0.11698 0.00000 -0.86274 0.49810
|
|
89 9D+1 0.47759 -0.97490 -0.61216 -0.15016 -0.30090
|
|
90 9D-1 -0.42343 0.47759 -1.06029 -0.30090 -0.49760
|
|
91 9D+2 0.07577 0.69618 -0.04912 0.31807 -0.30582
|
|
92 9D-2 0.69618 -0.72811 -0.02836 -0.67309 0.31807
|
|
93 4 H 1S 0.05128 0.08883 0.00000 0.01069 0.00617
|
|
94 2S 0.35981 0.62322 0.00000 -4.10000 -2.36714
|
|
95 3S -0.04175 -0.07231 0.00000 -10.61783 -6.13021
|
|
96 4S -0.23213 -0.40206 0.00000 -0.93355 -0.53899
|
|
97 5PX 0.00886 0.01967 0.00229 -0.04362 -0.02554
|
|
98 5PY 0.00944 0.00886 -0.00396 -0.02554 -0.01413
|
|
99 5PZ -0.00391 -0.00678 0.00000 -0.02753 -0.01589
|
|
100 6PX -0.27703 -0.56178 -0.29558 -1.31653 -0.72574
|
|
101 6PY -0.24189 -0.27703 0.51196 -0.72574 -0.47852
|
|
102 6PZ -0.11049 -0.19137 0.00000 -0.13774 -0.07953
|
|
103 7PX -0.42966 -0.69486 0.14230 -3.17489 -1.38790
|
|
104 7PY -0.19873 -0.42966 -0.24646 -1.38790 -1.57228
|
|
105 7PZ -0.58197 -1.00800 0.00000 -0.13012 -0.07512
|
|
106 8D 0 0.00866 0.01500 0.00000 0.02297 0.01326
|
|
107 8D+1 -0.00719 -0.01596 0.00970 -0.02906 -0.02171
|
|
108 8D-1 -0.00766 -0.00719 -0.01681 -0.02171 -0.00399
|
|
109 8D+2 -0.00553 -0.00348 -0.02235 -0.04068 -0.01725
|
|
110 8D-2 -0.00348 -0.00955 0.01291 -0.06423 -0.04068
|
|
111 9D 0 -0.06754 -0.11698 0.00000 0.86274 0.49810
|
|
112 9D+1 -0.47759 -0.97490 -0.61216 -0.15016 0.30090
|
|
113 9D-1 -0.42343 -0.47759 1.06029 0.30090 -0.49760
|
|
114 9D+2 0.07577 -0.69618 0.04912 -0.31807 -0.30582
|
|
115 9D-2 -0.69618 -0.72811 -0.02836 -0.67309 -0.31807
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011
|
|
1 1 N 1S 0.00000 0.00000 -0.04546 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00338 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.15959 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.33416 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.66126 0.00000 0.00000
|
|
6 6PX 0.08109 0.00000 0.00000 0.05364 0.00000
|
|
7 6PY 0.00000 0.08109 0.00000 0.00000 0.05364
|
|
8 6PZ 0.00000 0.00000 0.07745 0.00000 0.00000
|
|
9 7PX -0.13396 0.00000 0.00000 -0.13437 0.00000
|
|
10 7PY 0.00000 -0.13396 0.00000 0.00000 -0.13437
|
|
11 7PZ 0.00000 0.00000 0.22393 0.00000 0.00000
|
|
12 8PX -4.13077 0.00000 0.00000 -2.48823 0.00000
|
|
13 8PY 0.00000 -4.13077 0.00000 0.00000 -2.48823
|
|
14 8PZ 0.00000 0.00000 -1.01467 0.00000 0.00000
|
|
15 9PX -0.19480 0.00000 0.00000 -0.01709 0.00000
|
|
16 9PY 0.00000 -0.19480 0.00000 0.00000 -0.01709
|
|
17 9PZ 0.00000 0.00000 -0.11254 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.05489 0.00000 0.00000
|
|
19 10D+1 -0.01692 0.00000 0.00000 0.02074 0.00000
|
|
20 10D-1 0.00000 -0.01692 0.00000 0.00000 0.02074
|
|
21 10D+2 0.00000 -0.03120 0.00000 0.00000 -0.05983
|
|
22 10D-2 -0.03120 0.00000 0.00000 -0.05983 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.57446 0.00000 0.00000
|
|
24 11D+1 0.37972 0.00000 0.00000 0.05637 0.00000
|
|
25 11D-1 0.00000 0.37972 0.00000 0.00000 0.05637
|
|
26 11D+2 0.00000 0.55398 0.00000 0.00000 0.70734
|
|
27 11D-2 0.55398 0.00000 0.00000 0.70734 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.10731 0.00000 0.00000
|
|
29 12D+1 -0.41316 0.00000 0.00000 0.47979 0.00000
|
|
30 12D-1 0.00000 -0.41316 0.00000 0.00000 0.47979
|
|
31 12D+2 0.00000 2.01853 0.00000 0.00000 0.38861
|
|
32 12D-2 2.01853 0.00000 0.00000 0.38861 0.00000
|
|
33 13F 0 0.00000 0.00000 0.02408 0.00000 0.00000
|
|
34 13F+1 0.00950 0.00000 0.00000 -0.00927 0.00000
|
|
35 13F-1 0.00000 0.00950 0.00000 0.00000 -0.00927
|
|
36 13F+2 0.00000 -0.01289 0.00000 0.00000 -0.00464
|
|
37 13F-2 -0.01289 0.00000 0.00000 -0.00464 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00584 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.16610 0.00000 0.00000
|
|
41 14F+1 -0.03251 0.00000 0.00000 0.24654 0.00000
|
|
42 14F-1 0.00000 -0.03251 0.00000 0.00000 0.24654
|
|
43 14F+2 0.00000 -0.33508 0.00000 0.00000 -0.29428
|
|
44 14F-2 -0.33508 0.00000 0.00000 -0.29428 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.59252 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.04673 -0.02770 0.00000 0.06014
|
|
48 2S 0.00000 2.75581 -3.26140 0.00000 2.37695
|
|
49 3S 0.00000 9.08436 -1.01640 0.00000 5.92646
|
|
50 4S 0.00000 0.28402 -0.02535 0.00000 0.09737
|
|
51 5PX -0.00316 0.00000 0.00000 -0.01747 0.00000
|
|
52 5PY 0.00000 -0.03869 0.01477 0.00000 -0.02325
|
|
53 5PZ 0.00000 0.00968 -0.02484 0.00000 0.00649
|
|
54 6PX -0.30600 0.00000 0.00000 -0.26416 0.00000
|
|
55 6PY 0.00000 -0.88780 0.81815 0.00000 -0.76175
|
|
56 6PZ 0.00000 0.44928 -0.45679 0.00000 0.75780
|
|
57 7PX -1.35950 0.00000 0.00000 -1.33471 0.00000
|
|
58 7PY 0.00000 -2.76633 -0.50746 0.00000 -1.61462
|
|
59 7PZ 0.00000 0.32079 -0.25759 0.00000 0.37775
|
|
60 8D 0 0.00000 -0.04648 0.02439 0.00000 0.02163
|
|
61 8D+1 -0.03232 0.00000 0.00000 -0.00690 0.00000
|
|
62 8D-1 0.00000 -0.06598 0.02807 0.00000 -0.03072
|
|
63 8D+2 0.00000 -0.01479 0.03084 0.00000 -0.06479
|
|
64 8D-2 0.00769 0.00000 0.00000 0.00802 0.00000
|
|
65 9D 0 0.00000 0.51186 -1.01373 0.00000 -0.26141
|
|
66 9D+1 0.38639 0.00000 0.00000 -0.20275 0.00000
|
|
67 9D-1 0.00000 1.02204 0.32854 0.00000 -0.57467
|
|
68 9D+2 0.00000 -0.64828 -0.46499 0.00000 1.04046
|
|
69 9D-2 0.60093 0.00000 0.00000 1.37394 0.00000
|
|
70 3 H 1S 0.04047 -0.02337 -0.02770 0.05209 -0.03007
|
|
71 2S 2.38660 -1.37790 -3.26140 2.05850 -1.18848
|
|
72 3S 7.86728 -4.54218 -1.01640 5.13247 -2.96323
|
|
73 4S 0.24597 -0.14201 -0.02535 0.08432 -0.04868
|
|
74 5PX -0.02981 0.01538 0.01279 -0.02181 0.00250
|
|
75 5PY 0.01538 -0.01205 -0.00739 0.00250 -0.01891
|
|
76 5PZ 0.00838 -0.00484 -0.02484 0.00562 -0.00325
|
|
77 6PX -0.74235 0.25193 0.70854 -0.63735 0.21546
|
|
78 6PY 0.25193 -0.45145 -0.40907 0.21546 -0.38856
|
|
79 6PZ 0.38909 -0.22464 -0.45679 0.65627 -0.37890
|
|
80 7PX -2.41462 0.60918 -0.43948 -1.54465 0.12120
|
|
81 7PY 0.60918 -1.71120 0.25373 0.12120 -1.40469
|
|
82 7PZ 0.27781 -0.16039 -0.25759 0.32714 -0.18887
|
|
83 8D 0 -0.04026 0.02324 0.02439 0.01873 -0.01081
|
|
84 8D+1 -0.05756 0.01457 0.02431 -0.02476 0.01031
|
|
85 8D-1 0.01457 -0.04073 -0.01404 0.01031 -0.01285
|
|
86 8D+2 0.00973 0.00207 -0.01542 0.03153 -0.01018
|
|
87 8D-2 -0.00917 0.00973 0.02671 -0.04659 0.03153
|
|
88 9D 0 0.44328 -0.25593 -1.01373 -0.22639 0.13070
|
|
89 9D+1 0.86312 -0.27524 0.28452 -0.48169 0.16105
|
|
90 9D-1 -0.27524 0.54530 -0.16427 0.16105 -0.29573
|
|
91 9D+2 0.54092 0.28862 0.23249 0.14440 1.29057
|
|
92 9D-2 -0.33598 0.54092 -0.40269 1.12383 0.14440
|
|
93 4 H 1S -0.04047 -0.02337 -0.02770 -0.05209 -0.03007
|
|
94 2S -2.38660 -1.37790 -3.26140 -2.05850 -1.18848
|
|
95 3S -7.86728 -4.54218 -1.01640 -5.13247 -2.96323
|
|
96 4S -0.24597 -0.14201 -0.02535 -0.08432 -0.04868
|
|
97 5PX -0.02981 -0.01538 -0.01279 -0.02181 -0.00250
|
|
98 5PY -0.01538 -0.01205 -0.00739 -0.00250 -0.01891
|
|
99 5PZ -0.00838 -0.00484 -0.02484 -0.00562 -0.00325
|
|
100 6PX -0.74235 -0.25193 -0.70854 -0.63735 -0.21546
|
|
101 6PY -0.25193 -0.45145 -0.40907 -0.21546 -0.38856
|
|
102 6PZ -0.38909 -0.22464 -0.45679 -0.65627 -0.37890
|
|
103 7PX -2.41462 -0.60918 0.43948 -1.54465 -0.12120
|
|
104 7PY -0.60918 -1.71120 0.25373 -0.12120 -1.40469
|
|
105 7PZ -0.27781 -0.16039 -0.25759 -0.32714 -0.18887
|
|
106 8D 0 0.04026 0.02324 0.02439 -0.01873 -0.01081
|
|
107 8D+1 -0.05756 -0.01457 -0.02431 -0.02476 -0.01031
|
|
108 8D-1 -0.01457 -0.04073 -0.01404 -0.01031 -0.01285
|
|
109 8D+2 -0.00973 0.00207 -0.01542 -0.03153 -0.01018
|
|
110 8D-2 -0.00917 -0.00973 -0.02671 -0.04659 -0.03153
|
|
111 9D 0 -0.44328 -0.25593 -1.01373 0.22639 0.13070
|
|
112 9D+1 0.86312 0.27524 -0.28452 -0.48169 -0.16105
|
|
113 9D-1 0.27524 0.54530 -0.16427 -0.16105 -0.29573
|
|
114 9D+2 -0.54092 0.28862 0.23249 -0.14440 1.29057
|
|
115 9D-2 -0.33598 -0.54092 0.40269 1.12383 -0.14440
|
|
51 52 53 54 55
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034
|
|
1 1 N 1S 0.01709 0.00000 0.00000 0.00153 0.00000
|
|
2 2S -0.39667 0.00000 0.00000 -0.23661 0.00000
|
|
3 3S -0.32974 0.00000 0.00000 -0.30299 0.00000
|
|
4 4S 15.85764 0.00000 0.00000 13.28258 0.00000
|
|
5 5S 5.39944 0.00000 0.00000 4.12595 0.00000
|
|
6 6PX 0.00000 0.00000 0.03919 0.00000 0.00000
|
|
7 6PY 0.00000 0.03919 0.00000 0.00000 0.12487
|
|
8 6PZ -0.02879 0.00000 0.00000 -0.09376 0.00000
|
|
9 7PX 0.00000 0.00000 0.09544 0.00000 0.00000
|
|
10 7PY 0.00000 0.09544 0.00000 0.00000 0.71712
|
|
11 7PZ -1.00461 0.00000 0.00000 -1.25276 0.00000
|
|
12 8PX 0.00000 0.00000 2.26105 0.00000 0.00000
|
|
13 8PY 0.00000 2.26105 0.00000 0.00000 6.64031
|
|
14 8PZ -0.38738 0.00000 0.00000 -5.99318 0.00000
|
|
15 9PX 0.00000 0.00000 0.63286 0.00000 0.00000
|
|
16 9PY 0.00000 0.63286 0.00000 0.00000 1.65043
|
|
17 9PZ 0.17911 0.00000 0.00000 -0.96226 0.00000
|
|
18 10D 0 0.04850 0.00000 0.00000 -0.02460 0.00000
|
|
19 10D+1 0.00000 0.00000 0.03752 0.00000 0.00000
|
|
20 10D-1 0.00000 0.03752 0.00000 0.00000 -0.00477
|
|
21 10D+2 0.00000 -0.03623 0.00000 0.00000 -0.00178
|
|
22 10D-2 0.00000 0.00000 -0.03623 0.00000 0.00000
|
|
23 11D 0 -0.51750 0.00000 0.00000 -0.53266 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.08991 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.08991 0.00000 0.00000 0.11929
|
|
26 11D+2 0.00000 0.14521 0.00000 0.00000 0.01578
|
|
27 11D-2 0.00000 0.00000 0.14521 0.00000 0.00000
|
|
28 12D 0 -2.56331 0.00000 0.00000 1.03679 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.86782 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.86782 0.00000 0.00000 -0.93053
|
|
31 12D+2 0.00000 2.36735 0.00000 0.00000 -0.92599
|
|
32 12D-2 0.00000 0.00000 2.36735 0.00000 0.00000
|
|
33 13F 0 0.04440 0.00000 0.00000 0.10890 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00211 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00211 0.00000 0.00000 -0.02485
|
|
36 13F+2 0.00000 -0.00981 0.00000 0.00000 -0.02866
|
|
37 13F-2 0.00000 0.00000 -0.00981 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.07029 0.00000 0.00000 -0.14257 0.00000
|
|
40 14F 0 0.18594 0.00000 0.00000 -0.21018 0.00000
|
|
41 14F+1 0.00000 0.00000 0.28401 0.00000 0.00000
|
|
42 14F-1 0.00000 0.28401 0.00000 0.00000 0.25728
|
|
43 14F+2 0.00000 -0.00395 0.00000 0.00000 0.34608
|
|
44 14F-2 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.57890 0.00000 0.00000 0.50552 0.00000
|
|
47 2 H 1S -0.01815 -0.00635 0.00000 -0.00157 -0.02043
|
|
48 2S -4.03653 -0.73449 0.00000 -3.92403 -2.52305
|
|
49 3S -3.90756 0.10317 0.00000 -2.94062 -3.55694
|
|
50 4S -0.23513 -0.23441 0.00000 -0.16329 -0.87993
|
|
51 5PX 0.00000 0.00000 0.06118 0.00000 0.00000
|
|
52 5PY 0.05566 -0.02389 0.00000 0.02560 0.01598
|
|
53 5PZ 0.01836 -0.03873 0.00000 -0.05291 0.06044
|
|
54 6PX 0.00000 0.00000 -1.48238 0.00000 0.00000
|
|
55 6PY 1.04900 0.66203 0.00000 1.83101 -0.17068
|
|
56 6PZ -1.55121 1.15674 0.00000 0.24736 -1.26245
|
|
57 7PX 0.00000 0.00000 -1.25071 0.00000 0.00000
|
|
58 7PY 0.24267 0.02172 0.00000 0.48543 -0.04314
|
|
59 7PZ -1.13691 1.11756 0.00000 0.52513 -1.33273
|
|
60 8D 0 0.00284 0.03265 0.00000 0.05979 0.02451
|
|
61 8D+1 0.00000 0.00000 0.02436 0.00000 0.00000
|
|
62 8D-1 0.10025 -0.02172 0.00000 0.09107 -0.01467
|
|
63 8D+2 0.06659 0.02570 0.00000 0.11460 0.00527
|
|
64 8D-2 0.00000 0.00000 0.07718 0.00000 0.00000
|
|
65 9D 0 -0.14177 0.38880 0.00000 -0.12911 -0.91684
|
|
66 9D+1 0.00000 0.00000 -0.51266 0.00000 0.00000
|
|
67 9D-1 0.10988 -0.45111 0.00000 -0.47491 0.89119
|
|
68 9D+2 -0.33273 -0.33733 0.00000 -0.22027 -0.05900
|
|
69 9D-2 0.00000 0.00000 -0.03673 0.00000 0.00000
|
|
70 3 H 1S -0.01815 0.00317 -0.00550 -0.00157 0.01021
|
|
71 2S -4.03653 0.36725 -0.63609 -3.92403 1.26153
|
|
72 3S -3.90756 -0.05158 0.08934 -2.94062 1.77847
|
|
73 4S -0.23513 0.11721 -0.20301 -0.16329 0.43996
|
|
74 5PX 0.04820 0.03684 -0.00263 0.02217 0.01712
|
|
75 5PY -0.02783 0.03991 0.03684 -0.01280 0.04564
|
|
76 5PZ 0.01836 0.01936 -0.03354 -0.05291 -0.03022
|
|
77 6PX 0.90846 -0.92856 0.12592 1.58570 -0.41768
|
|
78 6PY -0.52450 -0.94628 -0.92856 -0.91550 -0.89413
|
|
79 6PZ -1.55121 -0.57837 1.00177 0.24736 0.63123
|
|
80 7PX 0.21016 -0.55098 -0.29639 0.42039 -0.45518
|
|
81 7PY -0.12134 -0.93260 -0.55098 -0.24271 -0.83154
|
|
82 7PZ -1.13691 -0.55878 0.96784 0.52513 0.66637
|
|
83 8D 0 0.00284 -0.01632 0.02827 0.05979 -0.01225
|
|
84 8D+1 0.08682 0.01996 -0.01020 0.07886 0.00714
|
|
85 8D-1 -0.05013 0.01284 0.01996 -0.04553 -0.00231
|
|
86 8D+2 -0.03330 0.06431 0.02229 -0.05730 -0.00960
|
|
87 8D-2 0.05767 0.02229 0.03857 0.09925 -0.00859
|
|
88 9D 0 -0.14177 -0.19440 0.33671 -0.12911 0.45842
|
|
89 9D+1 0.09516 -0.02665 -0.46650 -0.41129 -0.42099
|
|
90 9D-1 -0.05494 -0.49727 -0.02665 0.23746 0.16202
|
|
91 9D+2 0.16636 -0.11188 0.13016 0.11014 0.73837
|
|
92 9D-2 -0.28815 0.13016 -0.26218 -0.19076 0.46036
|
|
93 4 H 1S -0.01815 0.00317 0.00550 -0.00157 0.01021
|
|
94 2S -4.03653 0.36725 0.63609 -3.92403 1.26153
|
|
95 3S -3.90756 -0.05158 -0.08934 -2.94062 1.77847
|
|
96 4S -0.23513 0.11721 0.20301 -0.16329 0.43996
|
|
97 5PX -0.04820 -0.03684 -0.00263 -0.02217 -0.01712
|
|
98 5PY -0.02783 0.03991 -0.03684 -0.01280 0.04564
|
|
99 5PZ 0.01836 0.01936 0.03354 -0.05291 -0.03022
|
|
100 6PX -0.90846 0.92856 0.12592 -1.58570 0.41768
|
|
101 6PY -0.52450 -0.94628 0.92856 -0.91550 -0.89413
|
|
102 6PZ -1.55121 -0.57837 -1.00177 0.24736 0.63123
|
|
103 7PX -0.21016 0.55098 -0.29639 -0.42039 0.45518
|
|
104 7PY -0.12134 -0.93260 0.55098 -0.24271 -0.83154
|
|
105 7PZ -1.13691 -0.55878 -0.96784 0.52513 0.66637
|
|
106 8D 0 0.00284 -0.01632 -0.02827 0.05979 -0.01225
|
|
107 8D+1 -0.08682 -0.01996 -0.01020 -0.07886 -0.00714
|
|
108 8D-1 -0.05013 0.01284 -0.01996 -0.04553 -0.00231
|
|
109 8D+2 -0.03330 0.06431 -0.02229 -0.05730 -0.00960
|
|
110 8D-2 -0.05767 -0.02229 0.03857 -0.09925 0.00859
|
|
111 9D 0 -0.14177 -0.19440 -0.33671 -0.12911 0.45842
|
|
112 9D+1 -0.09516 0.02665 -0.46650 0.41129 0.42099
|
|
113 9D-1 -0.05494 -0.49727 0.02665 0.23746 0.16202
|
|
114 9D+2 0.16636 -0.11188 -0.13016 0.11014 0.73837
|
|
115 9D-2 0.28815 -0.13016 -0.26218 0.19076 -0.46036
|
|
56 57 58 59 60
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03121
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02592
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.21613
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 18.89281
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.53843
|
|
6 6PX 0.12487 0.00000 0.00000 0.06728 0.00000
|
|
7 6PY 0.00000 0.00000 0.06728 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.24099
|
|
9 7PX 0.71712 0.00000 0.00000 0.13990 0.00000
|
|
10 7PY 0.00000 0.00000 0.13990 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.51737
|
|
12 8PX 6.64031 0.00000 0.00000 4.15809 0.00000
|
|
13 8PY 0.00000 0.00000 4.15809 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -7.79431
|
|
15 9PX 1.65043 0.00000 0.00000 0.85275 0.00000
|
|
16 9PY 0.00000 0.00000 0.85275 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.74999
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01439
|
|
19 10D+1 -0.00477 0.00000 0.00000 -0.02392 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02392 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.04090 0.00000 0.00000
|
|
22 10D-2 -0.00178 0.00000 0.00000 -0.04090 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.19754
|
|
24 11D+1 0.11929 0.00000 0.00000 -0.23154 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.23154 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.05239 0.00000 0.00000
|
|
27 11D-2 0.01578 0.00000 0.00000 -0.05239 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.19173
|
|
29 12D+1 -0.93053 0.00000 0.00000 -0.75002 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.75002 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.50291 0.00000 0.00000
|
|
32 12D-2 -0.92599 0.00000 0.00000 0.50291 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.02187
|
|
34 13F+1 -0.02485 0.00000 0.00000 -0.01637 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01637 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.10621 0.00000 0.00000
|
|
37 13F-2 -0.02866 0.00000 0.00000 0.10621 0.00000
|
|
38 13F+3 0.00000 0.00296 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.04004
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.87907
|
|
41 14F+1 0.25728 0.00000 0.00000 0.11175 0.00000
|
|
42 14F-1 0.00000 0.00000 0.11175 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.65736 0.00000 0.00000
|
|
44 14F-2 0.34608 0.00000 0.00000 -1.65736 0.00000
|
|
45 14F+3 0.00000 0.16187 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -1.44461
|
|
47 2 H 1S 0.00000 0.00000 -0.01642 0.00000 0.02913
|
|
48 2S 0.00000 0.00000 -0.68629 0.00000 -6.33467
|
|
49 3S 0.00000 0.00000 -0.82725 0.00000 -3.30441
|
|
50 4S 0.00000 0.00000 -0.25284 0.00000 -0.20938
|
|
51 5PX 0.05552 -0.06291 0.00000 0.02770 0.00000
|
|
52 5PY 0.00000 0.00000 -0.00185 0.00000 -0.01181
|
|
53 5PZ 0.00000 0.00000 0.02880 0.00000 -0.04659
|
|
54 6PX -1.13528 1.71421 0.00000 -1.57930 0.00000
|
|
55 6PY 0.00000 0.00000 -0.43238 0.00000 1.98219
|
|
56 6PZ 0.00000 0.00000 -0.94216 0.00000 0.12157
|
|
57 7PX -1.09434 1.62542 0.00000 -0.84452 0.00000
|
|
58 7PY 0.00000 0.00000 -0.60365 0.00000 0.73509
|
|
59 7PZ 0.00000 0.00000 -0.57478 0.00000 0.43223
|
|
60 8D 0 0.00000 0.00000 0.02606 0.00000 0.00175
|
|
61 8D+1 0.00181 0.01704 0.00000 -0.01932 0.00000
|
|
62 8D-1 0.00000 0.00000 0.04869 0.00000 0.03142
|
|
63 8D+2 0.00000 0.00000 0.04536 0.00000 0.01549
|
|
64 8D-2 -0.01455 0.01991 0.00000 0.07459 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.63140 0.00000 0.10438
|
|
66 9D+1 -0.08104 0.01803 0.00000 0.45477 0.00000
|
|
67 9D-1 0.00000 0.00000 0.19899 0.00000 -0.39706
|
|
68 9D+2 0.00000 0.00000 -0.64143 0.00000 0.21677
|
|
69 9D-2 1.00416 -1.47457 0.00000 0.38568 0.00000
|
|
70 3 H 1S -0.01769 0.00000 0.00821 -0.01422 0.02913
|
|
71 2S -2.18503 0.00000 0.34315 -0.59435 -6.33467
|
|
72 3S -3.08040 0.00000 0.41363 -0.71642 -3.30441
|
|
73 4S -0.76204 0.00000 0.12642 -0.21897 -0.20938
|
|
74 5PX 0.02587 0.03145 0.01280 0.00554 -0.01023
|
|
75 5PY 0.01712 0.05448 0.02031 0.01280 0.00590
|
|
76 5PZ 0.05234 0.00000 -0.01440 0.02495 -0.04659
|
|
77 6PX -0.41183 -0.85710 -0.49663 -0.71911 1.71663
|
|
78 6PY -0.41768 -1.48455 -1.29257 -0.49663 -0.99109
|
|
79 6PZ -1.09332 0.00000 0.47108 -0.81593 0.12157
|
|
80 7PX -0.30594 -0.81271 -0.10430 -0.66387 0.63661
|
|
81 7PY -0.45518 -1.40765 -0.78430 -0.10430 -0.36754
|
|
82 7PZ -1.15418 0.00000 0.28739 -0.49778 0.43223
|
|
83 8D 0 0.02123 0.00000 -0.01303 0.02257 0.00175
|
|
84 8D+1 -0.01055 -0.00852 -0.02945 0.03168 0.02721
|
|
85 8D-1 0.00714 -0.01476 -0.00232 -0.02945 -0.01571
|
|
86 8D+2 -0.00859 -0.01725 0.06728 0.01266 -0.00774
|
|
87 8D-2 0.00032 -0.00996 0.01266 0.05267 0.01341
|
|
88 9D 0 -0.79401 0.00000 0.31570 -0.54681 0.10438
|
|
89 9D+1 0.64814 -0.00901 0.11076 0.26293 -0.34387
|
|
90 9D-1 -0.42099 -0.01561 0.39083 0.11076 0.19853
|
|
91 9D+2 0.46036 1.27701 0.12890 0.44475 -0.10839
|
|
92 9D-2 0.20679 0.73728 0.44475 -0.38465 0.18773
|
|
93 4 H 1S 0.01769 0.00000 0.00821 0.01422 0.02913
|
|
94 2S 2.18503 0.00000 0.34315 0.59435 -6.33467
|
|
95 3S 3.08040 0.00000 0.41363 0.71642 -3.30441
|
|
96 4S 0.76204 0.00000 0.12642 0.21897 -0.20938
|
|
97 5PX 0.02587 0.03145 -0.01280 0.00554 0.01023
|
|
98 5PY -0.01712 -0.05448 0.02031 -0.01280 0.00590
|
|
99 5PZ -0.05234 0.00000 -0.01440 -0.02495 -0.04659
|
|
100 6PX -0.41183 -0.85710 0.49663 -0.71911 -1.71663
|
|
101 6PY 0.41768 1.48455 -1.29257 0.49663 -0.99109
|
|
102 6PZ 1.09332 0.00000 0.47108 0.81593 0.12157
|
|
103 7PX -0.30594 -0.81271 0.10430 -0.66387 -0.63661
|
|
104 7PY 0.45518 1.40765 -0.78430 0.10430 -0.36754
|
|
105 7PZ 1.15418 0.00000 0.28739 0.49778 0.43223
|
|
106 8D 0 -0.02123 0.00000 -0.01303 -0.02257 0.00175
|
|
107 8D+1 -0.01055 -0.00852 0.02945 0.03168 -0.02721
|
|
108 8D-1 -0.00714 0.01476 -0.00232 0.02945 -0.01571
|
|
109 8D+2 0.00859 0.01725 0.06728 -0.01266 -0.00774
|
|
110 8D-2 0.00032 -0.00996 -0.01266 0.05267 -0.01341
|
|
111 9D 0 0.79401 0.00000 0.31570 0.54681 0.10438
|
|
112 9D+1 0.64814 -0.00901 -0.11076 0.26293 0.34387
|
|
113 9D-1 0.42099 0.01561 0.39083 -0.11076 0.19853
|
|
114 9D+2 -0.46036 -1.27701 0.12890 -0.44475 -0.10839
|
|
115 9D-2 0.20679 0.73728 -0.44475 -0.38465 -0.18773
|
|
61 62 63 64 65
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726
|
|
1 1 N 1S -0.00238 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02355 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03302 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.29114 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.53034 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.21827 0.00000 0.12106
|
|
7 6PY 0.00000 -0.21827 0.00000 0.12106 0.00000
|
|
8 6PZ -0.07364 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -2.02851 0.00000 0.92556
|
|
10 7PY 0.00000 -2.02851 0.00000 0.92556 0.00000
|
|
11 7PZ -0.36859 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.58238 0.00000 9.53531
|
|
13 8PY 0.00000 3.58238 0.00000 9.53531 0.00000
|
|
14 8PZ -1.35307 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.45829 0.00000 1.11961
|
|
16 9PY 0.00000 0.45829 0.00000 1.11961 0.00000
|
|
17 9PZ 0.00596 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00854 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00549 0.00000 -0.01303
|
|
20 10D-1 0.00000 0.00549 0.00000 -0.01303 0.00000
|
|
21 10D+2 0.00000 0.01116 0.00000 -0.00607 0.00000
|
|
22 10D-2 0.00000 0.00000 0.01116 0.00000 -0.00607
|
|
23 11D 0 -0.22946 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.04109 0.00000 -0.73058
|
|
25 11D-1 0.00000 -0.04109 0.00000 -0.73058 0.00000
|
|
26 11D+2 0.00000 -0.49593 0.00000 -0.30173 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.49593 0.00000 -0.30173
|
|
28 12D 0 -0.99269 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.63965 0.00000 -0.21290
|
|
30 12D-1 0.00000 -1.63965 0.00000 -0.21290 0.00000
|
|
31 12D+2 0.00000 -1.79357 0.00000 -0.78967 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.79357 0.00000 -0.78967
|
|
33 13F 0 -0.09936 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00944 0.00000 0.09788
|
|
35 13F-1 0.00000 0.00944 0.00000 0.09788 0.00000
|
|
36 13F+2 0.00000 -0.00485 0.00000 0.02123 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00485 0.00000 0.02123
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.06478 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 1.57538 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.06615 0.00000 -1.85819
|
|
42 14F-1 0.00000 -0.06615 0.00000 -1.85819 0.00000
|
|
43 14F+2 0.00000 0.71892 0.00000 -0.07051 0.00000
|
|
44 14F-2 0.00000 0.00000 0.71892 0.00000 -0.07051
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.89950 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00315 0.19032 0.00000 0.01369 0.00000
|
|
48 2S -1.32793 -1.64264 0.00000 -4.44064 0.00000
|
|
49 3S -1.00025 2.79224 0.00000 -9.26315 0.00000
|
|
50 4S -0.06866 0.11078 0.00000 -0.72178 0.00000
|
|
51 5PX 0.00000 0.00000 0.00892 0.00000 0.04356
|
|
52 5PY -0.00352 0.13217 0.00000 0.02073 0.00000
|
|
53 5PZ -0.00487 -0.04855 0.00000 0.00457 0.00000
|
|
54 6PX 0.00000 0.00000 0.06739 0.00000 -1.45043
|
|
55 6PY 0.45500 -2.72162 0.00000 0.32627 0.00000
|
|
56 6PZ 0.07280 0.92994 0.00000 -2.00498 0.00000
|
|
57 7PX 0.00000 0.00000 -0.27812 0.00000 -0.17169
|
|
58 7PY 0.07188 -2.27866 0.00000 2.28684 0.00000
|
|
59 7PZ -0.14089 0.57568 0.00000 -1.22939 0.00000
|
|
60 8D 0 0.02635 -0.01796 0.00000 -0.01410 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00395 0.00000 -0.01602
|
|
62 8D-1 -0.00293 -0.05443 0.00000 0.08527 0.00000
|
|
63 8D+2 0.00645 -0.05860 0.00000 0.02183 0.00000
|
|
64 8D-2 0.00000 0.00000 -0.05491 0.00000 -0.00507
|
|
65 9D 0 0.51188 -0.63442 0.00000 -0.02980 0.00000
|
|
66 9D+1 0.00000 0.00000 0.19535 0.00000 -0.69797
|
|
67 9D-1 0.23681 -0.86724 0.00000 0.08948 0.00000
|
|
68 9D+2 -0.34204 -1.23854 0.00000 -0.47452 0.00000
|
|
69 9D-2 0.00000 0.00000 0.06532 0.00000 0.38624
|
|
70 3 H 1S -0.00315 -0.09516 0.16482 -0.00685 0.01186
|
|
71 2S -1.32793 0.82132 -1.42256 2.22032 -3.84571
|
|
72 3S -1.00025 -1.39612 2.41815 4.63157 -8.02212
|
|
73 4S -0.06866 -0.05539 0.09593 0.36089 -0.62508
|
|
74 5PX -0.00305 -0.05337 0.10136 0.00989 0.02644
|
|
75 5PY 0.00176 0.03974 -0.05337 0.03786 0.00989
|
|
76 5PZ -0.00487 0.02427 -0.04204 -0.00228 0.00395
|
|
77 6PX 0.39404 1.20768 -2.02437 -0.76934 -0.11790
|
|
78 6PY -0.22750 -0.62986 1.20768 -1.00625 -0.76934
|
|
79 6PZ 0.07280 -0.46497 0.80535 1.00249 -1.73637
|
|
80 7PX 0.06225 0.86626 -1.77853 -1.06458 1.67221
|
|
81 7PY -0.03594 -0.77826 0.86626 0.44294 -1.06458
|
|
82 7PZ -0.14089 -0.28784 0.49855 0.61469 -1.06468
|
|
83 8D 0 0.02635 0.00898 -0.01555 0.00705 -0.01221
|
|
84 8D+1 -0.00254 0.02528 -0.03984 -0.04386 0.05995
|
|
85 8D-1 0.00147 -0.01065 0.02528 0.00930 -0.04386
|
|
86 8D+2 -0.00323 -0.05583 0.00160 0.00165 -0.01165
|
|
87 8D-2 0.00559 0.00160 -0.05768 -0.01165 0.01511
|
|
88 9D 0 0.51188 0.31721 -0.54942 0.01490 -0.02581
|
|
89 9D+1 0.20508 0.46011 -0.60159 -0.34098 -0.10738
|
|
90 9D-1 -0.11840 -0.07030 0.46011 -0.50111 -0.34098
|
|
91 9D+2 0.17102 -0.26065 0.56459 0.17105 0.37272
|
|
92 9D-2 -0.29621 0.56459 -0.91258 0.37272 -0.25933
|
|
93 4 H 1S -0.00315 -0.09516 -0.16482 -0.00685 -0.01186
|
|
94 2S -1.32793 0.82132 1.42256 2.22032 3.84571
|
|
95 3S -1.00025 -1.39612 -2.41815 4.63157 8.02212
|
|
96 4S -0.06866 -0.05539 -0.09593 0.36089 0.62508
|
|
97 5PX 0.00305 0.05337 0.10136 -0.00989 0.02644
|
|
98 5PY 0.00176 0.03974 0.05337 0.03786 -0.00989
|
|
99 5PZ -0.00487 0.02427 0.04204 -0.00228 -0.00395
|
|
100 6PX -0.39404 -1.20768 -2.02437 0.76934 -0.11790
|
|
101 6PY -0.22750 -0.62986 -1.20768 -1.00625 0.76934
|
|
102 6PZ 0.07280 -0.46497 -0.80535 1.00249 1.73637
|
|
103 7PX -0.06225 -0.86626 -1.77853 1.06458 1.67221
|
|
104 7PY -0.03594 -0.77826 -0.86626 0.44294 1.06458
|
|
105 7PZ -0.14089 -0.28784 -0.49855 0.61469 1.06468
|
|
106 8D 0 0.02635 0.00898 0.01555 0.00705 0.01221
|
|
107 8D+1 0.00254 -0.02528 -0.03984 0.04386 0.05995
|
|
108 8D-1 0.00147 -0.01065 -0.02528 0.00930 0.04386
|
|
109 8D+2 -0.00323 -0.05583 -0.00160 0.00165 0.01165
|
|
110 8D-2 -0.00559 -0.00160 -0.05768 0.01165 0.01511
|
|
111 9D 0 0.51188 0.31721 0.54942 0.01490 0.02581
|
|
112 9D+1 -0.20508 -0.46011 -0.60159 0.34098 -0.10738
|
|
113 9D-1 -0.11840 -0.07030 -0.46011 -0.50111 0.34098
|
|
114 9D+2 0.17102 -0.26065 -0.56459 0.17105 -0.37272
|
|
115 9D-2 0.29621 -0.56459 -0.91258 -0.37272 -0.25933
|
|
66 67 68 69 70
|
|
(A1)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757
|
|
1 1 N 1S 0.04084 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -1.07076 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.91877 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 13.91280 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.49326 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.11560 0.00000 -0.01963
|
|
7 6PY 0.00000 0.00000 0.00000 -0.11560 0.00000
|
|
8 6PZ 0.08214 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -2.87036 0.00000 -0.43200
|
|
10 7PY 0.00000 0.00000 0.00000 -2.87036 0.00000
|
|
11 7PZ -0.58194 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -6.47832 0.00000 1.02968
|
|
13 8PY 0.00000 0.00000 0.00000 -6.47832 0.00000
|
|
14 8PZ -2.76745 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.72197 0.00000 0.30558
|
|
16 9PY 0.00000 0.00000 0.00000 -0.72197 0.00000
|
|
17 9PZ 0.20763 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.01195 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00895 0.00000 0.00714
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00895 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00387 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00387 0.00000 -0.01078
|
|
23 11D 0 -1.98804 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 2.44840 0.00000 -1.81534
|
|
25 11D-1 0.00000 0.00000 0.00000 2.44840 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 3.04370 0.00000
|
|
27 11D-2 0.00000 0.00000 3.04370 0.00000 2.07594
|
|
28 12D 0 -1.23027 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.67945 0.00000 -1.56206
|
|
30 12D-1 0.00000 0.00000 0.00000 1.67945 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 2.11691 0.00000
|
|
32 12D-2 0.00000 0.00000 2.11691 0.00000 0.94697
|
|
33 13F 0 0.14227 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.04299 0.00000 -0.00703
|
|
35 13F-1 0.00000 0.00000 0.00000 0.04299 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.13143 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.13143 0.00000 -0.04550
|
|
38 13F+3 0.00000 -0.11220 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.18881 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.58515 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.81401 0.00000 1.27145
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.81401 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -1.18895 0.00000
|
|
44 14F-2 0.00000 0.00000 -1.18895 0.00000 0.04785
|
|
45 14F+3 0.00000 3.45933 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.30835 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.35402 0.00000 0.00000 -0.19464 0.00000
|
|
48 2S -6.68505 0.00000 0.00000 10.42894 0.00000
|
|
49 3S -0.44792 0.00000 0.00000 10.07513 0.00000
|
|
50 4S 0.02027 0.00000 0.00000 0.68617 0.00000
|
|
51 5PX 0.00000 -0.01310 0.01787 0.00000 0.06836
|
|
52 5PY 0.19845 0.00000 0.00000 -0.13992 0.00000
|
|
53 5PZ -0.06232 0.00000 0.00000 0.07693 0.00000
|
|
54 6PX 0.00000 2.95110 -1.49521 0.00000 -1.71244
|
|
55 6PY 0.52964 0.00000 0.00000 -4.68436 0.00000
|
|
56 6PZ -1.06017 0.00000 0.00000 0.29563 0.00000
|
|
57 7PX 0.00000 0.64337 -1.03060 0.00000 -0.82746
|
|
58 7PY -0.47669 0.00000 0.00000 -3.03643 0.00000
|
|
59 7PZ -0.16036 0.00000 0.00000 0.29778 0.00000
|
|
60 8D 0 0.01090 0.00000 0.00000 -0.08536 0.00000
|
|
61 8D+1 0.00000 0.05652 -0.03983 0.00000 -0.03954
|
|
62 8D-1 0.15449 0.00000 0.00000 -0.12656 0.00000
|
|
63 8D+2 0.12328 0.00000 0.00000 -0.20329 0.00000
|
|
64 8D-2 0.00000 -0.06584 0.05702 0.00000 0.06461
|
|
65 9D 0 -0.58055 0.00000 0.00000 -0.62708 0.00000
|
|
66 9D+1 0.00000 0.93323 -0.51214 0.00000 -0.10352
|
|
67 9D-1 -0.17749 0.00000 0.00000 0.11397 0.00000
|
|
68 9D+2 -0.73819 0.00000 0.00000 -0.83459 0.00000
|
|
69 9D-2 0.00000 -0.70296 0.74961 0.00000 0.82541
|
|
70 3 H 1S 0.35402 0.00000 -0.16856 0.09732 -0.05213
|
|
71 2S -6.68505 0.00000 9.03173 -5.21447 0.56264
|
|
72 3S -0.44792 0.00000 8.72532 -5.03757 0.52116
|
|
73 4S 0.02027 0.00000 0.59424 -0.34309 -0.05592
|
|
74 5PX 0.17186 0.00655 -0.10047 0.06833 -0.01905
|
|
75 5PY -0.09923 0.01134 0.06833 -0.02158 0.05047
|
|
76 5PZ -0.06232 0.00000 0.06662 -0.03846 -0.03472
|
|
77 6PX 0.45868 -1.47555 -3.88707 1.38094 -0.19589
|
|
78 6PY -0.26482 -2.55573 1.38094 -2.29250 -0.87558
|
|
79 6PZ -1.06017 0.00000 0.25602 -0.14781 2.28968
|
|
80 7PX -0.41283 -0.32169 -2.53497 0.86855 -0.28404
|
|
81 7PY 0.23835 -0.55718 0.86855 -1.53206 -0.31374
|
|
82 7PZ -0.16036 0.00000 0.25789 -0.14889 0.88548
|
|
83 8D 0 0.01090 0.00000 -0.07392 0.04268 0.02981
|
|
84 8D+1 0.13379 -0.02826 -0.10488 0.03755 -0.06892
|
|
85 8D-1 -0.07725 -0.04894 0.03755 -0.06151 0.01696
|
|
86 8D+2 -0.06164 0.05702 0.11272 -0.00806 0.01953
|
|
87 8D-2 0.10677 0.03292 -0.13821 0.11272 0.03078
|
|
88 9D 0 -0.58055 0.00000 -0.54307 0.31354 0.49462
|
|
89 9D+1 -0.15371 -0.46661 -0.04256 -0.27111 -0.67551
|
|
90 9D-1 0.08875 -0.80820 -0.27111 -0.35561 0.33024
|
|
91 9D+2 0.36910 0.60878 0.68598 0.35356 0.26087
|
|
92 9D-2 -0.63930 0.35148 -0.43854 0.68598 0.37357
|
|
93 4 H 1S 0.35402 0.00000 0.16856 0.09732 0.05213
|
|
94 2S -6.68505 0.00000 -9.03173 -5.21447 -0.56264
|
|
95 3S -0.44792 0.00000 -8.72532 -5.03757 -0.52116
|
|
96 4S 0.02027 0.00000 -0.59424 -0.34309 0.05592
|
|
97 5PX -0.17186 0.00655 -0.10047 -0.06833 -0.01905
|
|
98 5PY -0.09923 -0.01134 -0.06833 -0.02158 -0.05047
|
|
99 5PZ -0.06232 0.00000 -0.06662 -0.03846 0.03472
|
|
100 6PX -0.45868 -1.47555 -3.88707 -1.38094 -0.19589
|
|
101 6PY -0.26482 2.55573 -1.38094 -2.29250 0.87558
|
|
102 6PZ -1.06017 0.00000 -0.25602 -0.14781 -2.28968
|
|
103 7PX 0.41283 -0.32169 -2.53497 -0.86855 -0.28404
|
|
104 7PY 0.23835 0.55718 -0.86855 -1.53206 0.31374
|
|
105 7PZ -0.16036 0.00000 -0.25789 -0.14889 -0.88548
|
|
106 8D 0 0.01090 0.00000 0.07392 0.04268 -0.02981
|
|
107 8D+1 -0.13379 -0.02826 -0.10488 -0.03755 -0.06892
|
|
108 8D-1 -0.07725 0.04894 -0.03755 -0.06151 -0.01696
|
|
109 8D+2 -0.06164 -0.05702 -0.11272 -0.00806 -0.01953
|
|
110 8D-2 -0.10677 0.03292 -0.13821 -0.11272 0.03078
|
|
111 9D 0 -0.58055 0.00000 0.54307 0.31354 -0.49462
|
|
112 9D+1 0.15371 -0.46661 -0.04256 0.27111 -0.67551
|
|
113 9D-1 0.08875 0.80820 0.27111 -0.35561 -0.33024
|
|
114 9D+2 0.36910 -0.60878 -0.68598 0.35356 -0.26087
|
|
115 9D-2 0.63930 0.35148 -0.43854 -0.68598 0.37357
|
|
71 72 73 74 75
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719
|
|
1 1 N 1S 0.00000 -0.07049 -0.00799 0.00000 0.00000
|
|
2 2S 0.00000 1.07450 1.04185 0.00000 0.00000
|
|
3 3S 0.00000 0.53778 0.59522 0.00000 0.00000
|
|
4 4S 0.00000 13.90245 0.98934 0.00000 0.00000
|
|
5 5S 0.00000 2.71564 -1.02631 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.24528
|
|
7 6PY -0.01963 0.00000 0.00000 0.24528 0.00000
|
|
8 6PZ 0.00000 -0.09514 0.13682 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 1.42912
|
|
10 7PY -0.43200 0.00000 0.00000 -1.42912 0.00000
|
|
11 7PZ 0.00000 -0.33736 -0.56614 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 3.99205
|
|
13 8PY 1.02968 0.00000 0.00000 -3.99205 0.00000
|
|
14 8PZ 0.00000 1.55600 -0.43449 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.73885
|
|
16 9PY 0.30558 0.00000 0.00000 -0.73885 0.00000
|
|
17 9PZ 0.00000 0.33392 0.18701 0.00000 0.00000
|
|
18 10D 0 0.00000 0.03080 0.08021 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02203
|
|
20 10D-1 0.00714 0.00000 0.00000 -0.02203 0.00000
|
|
21 10D+2 -0.01078 0.00000 0.00000 -0.14562 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.14562
|
|
23 11D 0 0.00000 -2.16346 0.51846 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.16814
|
|
25 11D-1 -1.81534 0.00000 0.00000 0.16814 0.00000
|
|
26 11D+2 2.07594 0.00000 0.00000 0.23742 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.23742
|
|
28 12D 0 0.00000 -1.14333 0.71150 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.05528
|
|
30 12D-1 -1.56206 0.00000 0.00000 1.05528 0.00000
|
|
31 12D+2 0.94697 0.00000 0.00000 -0.06702 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.06702
|
|
33 13F 0 0.00000 -0.02336 0.15823 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03150
|
|
35 13F-1 -0.00703 0.00000 0.00000 0.03150 0.00000
|
|
36 13F+2 -0.04550 0.00000 0.00000 -0.30941 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.30941
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.07870 -0.23203 0.00000 0.00000
|
|
40 14F 0 0.00000 0.04315 -0.52868 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00397
|
|
42 14F-1 1.27145 0.00000 0.00000 0.00397 0.00000
|
|
43 14F+2 0.04785 0.00000 0.00000 0.90279 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.90279
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.02050 1.11155 0.00000 0.00000
|
|
47 2 H 1S -0.06020 -0.10072 0.85600 -1.17411 0.00000
|
|
48 2S 0.64968 -3.35729 -0.42670 4.06921 0.00000
|
|
49 3S 0.60178 -2.78216 0.19009 0.88558 0.00000
|
|
50 4S -0.06457 -0.15292 0.01033 0.42140 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02670
|
|
52 5PY -0.04819 -0.05785 0.11369 -0.36540 0.00000
|
|
53 5PZ -0.04010 0.06263 -0.11763 0.25235 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.91713
|
|
55 6PY 0.30963 1.02313 0.65122 -0.85186 0.00000
|
|
56 6PZ 2.64390 -2.05869 0.30867 0.77490 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.73784
|
|
58 7PY -0.10291 0.76346 0.55647 0.12187 0.00000
|
|
59 7PZ 1.02246 -1.18115 -0.03994 0.30286 0.00000
|
|
60 8D 0 0.03442 -0.05538 -0.04790 0.05850 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.24693
|
|
62 8D-1 -0.07872 -0.03015 -0.02832 0.01356 0.00000
|
|
63 8D+2 0.01951 -0.05803 -0.10294 0.00678 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.12996
|
|
65 9D 0 0.57114 -0.33660 0.18251 0.13609 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.11945
|
|
67 9D-1 -0.86617 0.78661 0.12156 -0.28725 0.00000
|
|
68 9D+2 0.22295 0.12132 0.29243 0.07340 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.27835
|
|
70 3 H 1S 0.03010 -0.10072 0.85600 0.58705 1.01681
|
|
71 2S -0.32484 -3.35729 -0.42670 -2.03461 -3.52404
|
|
72 3S -0.30089 -2.78216 0.19009 -0.44279 -0.76693
|
|
73 4S 0.03229 -0.15292 0.01033 -0.21070 -0.36494
|
|
74 5PX 0.05047 -0.05010 0.09846 0.14666 0.28073
|
|
75 5PY 0.03923 0.02892 -0.05684 -0.11138 -0.14666
|
|
76 5PZ 0.02005 0.06263 -0.11763 -0.12617 -0.21854
|
|
77 6PX -0.87558 0.88606 0.56397 0.76600 0.40961
|
|
78 6PY -1.20692 -0.51157 -0.32561 0.47488 -0.76600
|
|
79 6PZ -1.32195 -2.05869 0.30867 -0.38745 -0.67108
|
|
80 7PX -0.31374 0.66117 0.48192 0.26672 -0.27587
|
|
81 7PY -0.64632 -0.38173 -0.27824 0.58385 -0.26672
|
|
82 7PZ -0.51123 -1.18115 -0.03994 -0.15143 -0.26228
|
|
83 8D 0 -0.01721 -0.05538 -0.04790 -0.02925 -0.05066
|
|
84 8D+1 0.01696 -0.02611 -0.02453 -0.11280 0.05156
|
|
85 8D-1 -0.04933 0.01508 0.01416 -0.18181 0.11280
|
|
86 8D+2 0.05333 0.02901 0.05147 0.09916 -0.05334
|
|
87 8D-2 0.01953 -0.05025 -0.08915 0.05334 -0.03758
|
|
88 9D 0 -0.28557 -0.33660 0.18251 -0.06805 -0.11786
|
|
89 9D+1 0.33024 0.68123 0.10528 0.07266 0.24530
|
|
90 9D-1 -0.29418 -0.39331 -0.06078 -0.16140 -0.07266
|
|
91 9D+2 0.67480 -0.06066 -0.14622 -0.19042 0.15231
|
|
92 9D-2 0.26087 0.10507 0.25326 -0.15231 0.01454
|
|
93 4 H 1S 0.03010 -0.10072 0.85600 0.58705 -1.01681
|
|
94 2S -0.32484 -3.35729 -0.42670 -2.03461 3.52404
|
|
95 3S -0.30089 -2.78216 0.19009 -0.44279 0.76693
|
|
96 4S 0.03229 -0.15292 0.01033 -0.21070 0.36494
|
|
97 5PX -0.05047 0.05010 -0.09846 -0.14666 0.28073
|
|
98 5PY 0.03923 0.02892 -0.05684 -0.11138 0.14666
|
|
99 5PZ 0.02005 0.06263 -0.11763 -0.12617 0.21854
|
|
100 6PX 0.87558 -0.88606 -0.56397 -0.76600 0.40961
|
|
101 6PY -1.20692 -0.51157 -0.32561 0.47488 0.76600
|
|
102 6PZ -1.32195 -2.05869 0.30867 -0.38745 0.67108
|
|
103 7PX 0.31374 -0.66117 -0.48192 -0.26672 -0.27587
|
|
104 7PY -0.64632 -0.38173 -0.27824 0.58385 0.26672
|
|
105 7PZ -0.51123 -1.18115 -0.03994 -0.15143 0.26228
|
|
106 8D 0 -0.01721 -0.05538 -0.04790 -0.02925 0.05066
|
|
107 8D+1 -0.01696 0.02611 0.02453 0.11280 0.05156
|
|
108 8D-1 -0.04933 0.01508 0.01416 -0.18181 -0.11280
|
|
109 8D+2 0.05333 0.02901 0.05147 0.09916 0.05334
|
|
110 8D-2 -0.01953 0.05025 0.08915 -0.05334 -0.03758
|
|
111 9D 0 -0.28557 -0.33660 0.18251 -0.06805 0.11786
|
|
112 9D+1 -0.33024 -0.68123 -0.10528 -0.07266 0.24530
|
|
113 9D-1 -0.29418 -0.39331 -0.06078 -0.16140 0.07266
|
|
114 9D+2 0.67480 -0.06066 -0.14622 -0.19042 -0.15231
|
|
115 9D-2 -0.26087 -0.10507 -0.25326 0.15231 0.01454
|
|
76 77 78 79 80
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681
|
|
1 1 N 1S 0.00000 0.00000 -0.07122 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.49788 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.32918 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 16.20741 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.84481 0.00000 0.00000
|
|
6 6PX 0.02422 0.00000 0.00000 0.00000 0.13515
|
|
7 6PY 0.00000 0.02422 0.00000 -0.13515 0.00000
|
|
8 6PZ 0.00000 0.00000 1.10117 0.00000 0.00000
|
|
9 7PX 0.00663 0.00000 0.00000 0.00000 -1.24705
|
|
10 7PY 0.00000 0.00663 0.00000 1.24705 0.00000
|
|
11 7PZ 0.00000 0.00000 -2.65415 0.00000 0.00000
|
|
12 8PX -0.17209 0.00000 0.00000 0.00000 0.46689
|
|
13 8PY 0.00000 -0.17209 0.00000 -0.46689 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.03539 0.00000 0.00000
|
|
15 9PX -0.03436 0.00000 0.00000 0.00000 0.11300
|
|
16 9PY 0.00000 -0.03436 0.00000 -0.11300 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.24892 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.05197 0.00000 0.00000
|
|
19 10D+1 -0.07543 0.00000 0.00000 0.00000 0.15206
|
|
20 10D-1 0.00000 -0.07543 0.00000 -0.15206 0.00000
|
|
21 10D+2 0.00000 0.04423 0.00000 -0.08508 0.00000
|
|
22 10D-2 0.04423 0.00000 0.00000 0.00000 0.08508
|
|
23 11D 0 0.00000 0.00000 -0.86268 0.00000 0.00000
|
|
24 11D+1 -0.06390 0.00000 0.00000 0.00000 0.16252
|
|
25 11D-1 0.00000 -0.06390 0.00000 -0.16252 0.00000
|
|
26 11D+2 0.00000 0.12496 0.00000 -0.10178 0.00000
|
|
27 11D-2 0.12496 0.00000 0.00000 0.00000 0.10178
|
|
28 12D 0 0.00000 0.00000 -0.75329 0.00000 0.00000
|
|
29 12D+1 0.35509 0.00000 0.00000 0.00000 -0.11258
|
|
30 12D-1 0.00000 0.35509 0.00000 0.11258 0.00000
|
|
31 12D+2 0.00000 0.38792 0.00000 1.04343 0.00000
|
|
32 12D-2 0.38792 0.00000 0.00000 0.00000 -1.04343
|
|
33 13F 0 0.00000 0.00000 0.12955 0.00000 0.00000
|
|
34 13F+1 0.08531 0.00000 0.00000 0.00000 0.19848
|
|
35 13F-1 0.00000 0.08531 0.00000 -0.19848 0.00000
|
|
36 13F+2 0.00000 0.02674 0.00000 0.13577 0.00000
|
|
37 13F-2 0.02674 0.00000 0.00000 0.00000 -0.13577
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.17807 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.42312 0.00000 0.00000
|
|
41 14F+1 -0.16197 0.00000 0.00000 0.00000 -0.46836
|
|
42 14F-1 0.00000 -0.16197 0.00000 0.46836 0.00000
|
|
43 14F+2 0.00000 -0.10960 0.00000 -0.53915 0.00000
|
|
44 14F-2 -0.10960 0.00000 0.00000 0.00000 0.53915
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.63454 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -0.09660 -0.08886 0.03784 0.00000
|
|
48 2S 0.00000 0.48059 -4.75986 -0.42901 0.00000
|
|
49 3S 0.00000 0.03259 -3.14256 -1.44292 0.00000
|
|
50 4S 0.00000 0.01130 -0.18239 -0.03255 0.00000
|
|
51 5PX 0.17135 0.00000 0.00000 0.00000 -0.04167
|
|
52 5PY 0.00000 -0.16143 -0.05775 -0.31958 0.00000
|
|
53 5PZ 0.00000 -0.22424 0.15602 0.16794 0.00000
|
|
54 6PX -0.30767 0.00000 0.00000 0.00000 0.27652
|
|
55 6PY 0.00000 0.13623 1.71788 1.54668 0.00000
|
|
56 6PZ 0.00000 0.21291 -0.88959 -0.39404 0.00000
|
|
57 7PX -0.12218 0.00000 0.00000 0.00000 -0.03749
|
|
58 7PY 0.00000 0.12801 0.65912 0.90783 0.00000
|
|
59 7PZ 0.00000 0.07752 -0.35083 0.05253 0.00000
|
|
60 8D 0 0.00000 0.50806 -0.11676 -0.29911 0.00000
|
|
61 8D+1 0.35405 0.00000 0.00000 0.00000 -0.64980
|
|
62 8D-1 0.00000 0.38697 0.32790 0.16380 0.00000
|
|
63 8D+2 0.00000 -0.44245 0.15306 0.43416 0.00000
|
|
64 8D-2 0.17203 0.00000 0.00000 0.00000 -0.33095
|
|
65 9D 0 0.00000 -0.19240 0.12618 0.29314 0.00000
|
|
66 9D+1 -0.34267 0.00000 0.00000 0.00000 0.13481
|
|
67 9D-1 0.00000 -0.33740 -0.08299 0.26107 0.00000
|
|
68 9D+2 0.00000 0.27474 0.02108 0.13347 0.00000
|
|
69 9D-2 -0.07449 0.00000 0.00000 0.00000 0.23192
|
|
70 3 H 1S -0.08366 0.04830 -0.08886 -0.01892 -0.03277
|
|
71 2S 0.41620 -0.24029 -4.75986 0.21450 0.37153
|
|
72 3S 0.02822 -0.01629 -3.14256 0.72146 1.24961
|
|
73 4S 0.00979 -0.00565 -0.18239 0.01628 0.02819
|
|
74 5PX -0.07824 0.14410 -0.05001 0.15643 0.22927
|
|
75 5PY 0.14410 0.08815 0.02887 -0.04864 -0.15643
|
|
76 5PZ -0.19420 0.11212 0.15602 -0.08397 -0.14544
|
|
77 6PX 0.02526 -0.19222 1.48773 -0.78947 -1.09088
|
|
78 6PY -0.19222 -0.19670 -0.85894 0.17928 0.78947
|
|
79 6PZ 0.18439 -0.10646 -0.88959 0.19702 0.34125
|
|
80 7PX 0.06546 -0.10833 0.57081 -0.37687 -0.69025
|
|
81 7PY -0.10833 -0.05963 -0.32956 0.25508 0.37687
|
|
82 7PZ 0.06713 -0.03876 -0.35083 -0.02627 -0.04549
|
|
83 8D 0 0.43999 -0.25403 -0.11676 0.14955 0.25903
|
|
84 8D+1 0.37874 -0.01425 0.28397 0.21044 -0.28530
|
|
85 8D-1 -0.01425 0.36228 -0.16395 0.52830 -0.21044
|
|
86 8D+2 0.26607 0.01841 -0.07653 0.35675 0.04469
|
|
87 8D-2 -0.28883 0.26607 0.13256 -0.04469 -0.40836
|
|
88 9D 0 -0.16662 0.09620 0.12618 -0.14657 -0.25387
|
|
89 9D+1 -0.33872 -0.00228 -0.07187 -0.17142 -0.16210
|
|
90 9D-1 -0.00228 -0.34135 0.04150 -0.03584 0.17142
|
|
91 9D+2 -0.15122 0.01282 -0.01054 -0.14057 0.15822
|
|
92 9D-2 0.18743 -0.15122 0.01826 -0.15822 -0.04212
|
|
93 4 H 1S 0.08366 0.04830 -0.08886 -0.01892 0.03277
|
|
94 2S -0.41620 -0.24029 -4.75986 0.21450 -0.37153
|
|
95 3S -0.02822 -0.01629 -3.14256 0.72146 -1.24961
|
|
96 4S -0.00979 -0.00565 -0.18239 0.01628 -0.02819
|
|
97 5PX -0.07824 -0.14410 0.05001 -0.15643 0.22927
|
|
98 5PY -0.14410 0.08815 0.02887 -0.04864 0.15643
|
|
99 5PZ 0.19420 0.11212 0.15602 -0.08397 0.14544
|
|
100 6PX 0.02526 0.19222 -1.48773 0.78947 -1.09088
|
|
101 6PY 0.19222 -0.19670 -0.85894 0.17928 -0.78947
|
|
102 6PZ -0.18439 -0.10646 -0.88959 0.19702 -0.34125
|
|
103 7PX 0.06546 0.10833 -0.57081 0.37687 -0.69025
|
|
104 7PY 0.10833 -0.05963 -0.32956 0.25508 -0.37687
|
|
105 7PZ -0.06713 -0.03876 -0.35083 -0.02627 0.04549
|
|
106 8D 0 -0.43999 -0.25403 -0.11676 0.14955 -0.25903
|
|
107 8D+1 0.37874 0.01425 -0.28397 -0.21044 -0.28530
|
|
108 8D-1 0.01425 0.36228 -0.16395 0.52830 0.21044
|
|
109 8D+2 -0.26607 0.01841 -0.07653 0.35675 -0.04469
|
|
110 8D-2 -0.28883 -0.26607 -0.13256 0.04469 -0.40836
|
|
111 9D 0 0.16662 0.09620 0.12618 -0.14657 0.25387
|
|
112 9D+1 -0.33872 0.00228 0.07187 0.17142 -0.16210
|
|
113 9D-1 0.00228 -0.34135 0.04150 -0.03584 -0.17142
|
|
114 9D+2 0.15122 0.01282 -0.01054 -0.14057 -0.15822
|
|
115 9D-2 0.18743 0.15122 -0.01826 0.15822 -0.04212
|
|
81 82 83 84 85
|
|
(A2)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01061
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.60894
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.47457
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.49465
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.59426
|
|
6 6PX 0.00000 0.00000 -0.40378 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.40378 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01303
|
|
9 7PX 0.00000 0.00000 1.50668 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 1.50668 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.41797
|
|
12 8PX 0.00000 0.00000 4.61283 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 4.61283 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00262
|
|
15 9PX 0.00000 0.00000 0.80504 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.80504 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12166
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.09396
|
|
19 10D+1 0.00000 0.00000 -0.00362 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00362 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.02027 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.02027 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.58302
|
|
24 11D+1 0.00000 0.00000 -0.51085 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.51085 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.60261 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.60261 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.20085
|
|
29 12D+1 0.00000 0.00000 -0.39783 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.39783 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.95325 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.95325 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.08574
|
|
34 13F+1 0.00000 0.00000 -0.33714 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.33714 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.16765 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.16765 0.00000 0.00000
|
|
38 13F+3 -0.38630 0.13728 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.34065
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.40842
|
|
41 14F+1 0.00000 0.00000 0.21334 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.21334 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.24383 0.00000
|
|
44 14F-2 0.00000 0.00000 0.24383 0.00000 0.00000
|
|
45 14F+3 1.26374 0.44908 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -1.37032
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.13190 -0.14817
|
|
48 2S 0.00000 0.00000 0.00000 -3.48397 -0.89908
|
|
49 3S 0.00000 0.00000 0.00000 -3.72332 0.38790
|
|
50 4S 0.00000 0.00000 0.00000 -0.48653 0.03135
|
|
51 5PX 0.46262 -0.36783 0.28326 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.24008 0.18456
|
|
53 5PZ 0.00000 0.00000 0.00000 0.71708 -0.13860
|
|
54 6PX 0.14601 1.02257 -0.44886 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.80182 -0.47212
|
|
56 6PZ 0.00000 0.00000 0.00000 -1.40441 -0.34741
|
|
57 7PX -0.20542 0.73699 -0.24410 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.61758 -0.12725
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.81973 -0.01342
|
|
60 8D 0 0.00000 0.00000 0.00000 0.33400 -0.62407
|
|
61 8D+1 0.47727 0.42390 0.12067 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.04255 -0.14964
|
|
63 8D+2 0.00000 0.00000 0.00000 0.03896 0.13051
|
|
64 8D-2 -0.04511 0.39490 -0.24315 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 -0.49895 -0.17814
|
|
66 9D+1 0.06282 -0.10297 0.00535 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.45179 -0.09605
|
|
68 9D+2 0.00000 0.00000 0.00000 0.14037 -0.04385
|
|
69 9D-2 0.27791 -0.67505 0.43488 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.11423 -0.06595 -0.14817
|
|
71 2S 0.00000 0.00000 -3.01721 1.74199 -0.89908
|
|
72 3S 0.00000 0.00000 -3.22449 1.86166 0.38790
|
|
73 4S 0.00000 0.00000 -0.42134 0.24326 0.03135
|
|
74 5PX -0.23131 0.18391 0.25087 0.01870 0.15983
|
|
75 5PY -0.40064 0.31855 0.01870 0.27247 -0.09228
|
|
76 5PZ 0.00000 0.00000 0.62101 -0.35854 -0.13860
|
|
77 6PX -0.07301 -0.51129 0.48915 -0.54156 -0.40887
|
|
78 6PY -0.12645 -0.88557 -0.54156 -0.13619 0.23606
|
|
79 6PZ 0.00000 0.00000 -1.21625 0.70220 -0.34741
|
|
80 7PX 0.10271 -0.36850 0.40216 -0.37312 -0.11020
|
|
81 7PY 0.17790 -0.63826 -0.37312 -0.02868 0.06362
|
|
82 7PZ 0.00000 0.00000 -0.70991 0.40987 -0.01342
|
|
83 8D 0 0.00000 0.00000 0.28925 -0.16700 -0.62407
|
|
84 8D+1 -0.23864 -0.21195 0.06208 0.03383 -0.12959
|
|
85 8D-1 -0.41333 -0.36711 0.03383 0.10114 0.07482
|
|
86 8D+2 0.03906 -0.34199 -0.12216 -0.17262 -0.06525
|
|
87 8D-2 0.02255 -0.19745 -0.03157 -0.12216 0.11302
|
|
88 9D 0 0.00000 0.00000 -0.43211 0.24948 -0.17814
|
|
89 9D+1 -0.03141 0.05148 0.34018 -0.19331 -0.08318
|
|
90 9D-1 -0.05440 0.08917 -0.19331 0.11696 0.04802
|
|
91 9D+2 -0.24068 0.58461 0.12753 0.36125 0.02193
|
|
92 9D-2 -0.13895 0.33753 0.21400 0.12753 -0.03798
|
|
93 4 H 1S 0.00000 0.00000 -0.11423 -0.06595 -0.14817
|
|
94 2S 0.00000 0.00000 3.01721 1.74199 -0.89908
|
|
95 3S 0.00000 0.00000 3.22449 1.86166 0.38790
|
|
96 4S 0.00000 0.00000 0.42134 0.24326 0.03135
|
|
97 5PX -0.23131 0.18391 0.25087 -0.01870 -0.15983
|
|
98 5PY 0.40064 -0.31855 -0.01870 0.27247 -0.09228
|
|
99 5PZ 0.00000 0.00000 -0.62101 -0.35854 -0.13860
|
|
100 6PX -0.07301 -0.51129 0.48915 0.54156 0.40887
|
|
101 6PY 0.12645 0.88557 0.54156 -0.13619 0.23606
|
|
102 6PZ 0.00000 0.00000 1.21625 0.70220 -0.34741
|
|
103 7PX 0.10271 -0.36850 0.40216 0.37312 0.11020
|
|
104 7PY -0.17790 0.63826 0.37312 -0.02868 0.06362
|
|
105 7PZ 0.00000 0.00000 0.70991 0.40987 -0.01342
|
|
106 8D 0 0.00000 0.00000 -0.28925 -0.16700 -0.62407
|
|
107 8D+1 -0.23864 -0.21195 0.06208 -0.03383 0.12959
|
|
108 8D-1 0.41333 0.36711 -0.03383 0.10114 0.07482
|
|
109 8D+2 -0.03906 0.34199 0.12216 -0.17262 -0.06525
|
|
110 8D-2 0.02255 -0.19745 -0.03157 0.12216 -0.11302
|
|
111 9D 0 0.00000 0.00000 0.43211 0.24948 -0.17814
|
|
112 9D+1 -0.03141 0.05148 0.34018 0.19331 0.08318
|
|
113 9D-1 0.05440 -0.08917 0.19331 0.11696 0.04802
|
|
114 9D+2 0.24068 -0.58461 -0.12753 0.36125 0.02193
|
|
115 9D-2 -0.13895 0.33753 0.21400 -0.12753 0.03798
|
|
86 87 88 89 90
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167
|
|
1 1 N 1S 0.00000 0.00000 0.02919 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.31239 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12045 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.85920 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.55708 0.00000 0.00000
|
|
6 6PX -0.56223 0.00000 0.00000 0.00000 0.81792
|
|
7 6PY 0.00000 -0.56223 0.00000 0.81792 0.00000
|
|
8 6PZ 0.00000 0.00000 0.17761 0.00000 0.00000
|
|
9 7PX 1.77549 0.00000 0.00000 0.00000 -2.36772
|
|
10 7PY 0.00000 1.77549 0.00000 -2.36772 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.17661 0.00000 0.00000
|
|
12 8PX 2.70284 0.00000 0.00000 0.00000 2.51765
|
|
13 8PY 0.00000 2.70284 0.00000 2.51765 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.87111 0.00000 0.00000
|
|
15 9PX 0.59958 0.00000 0.00000 0.00000 0.38012
|
|
16 9PY 0.00000 0.59958 0.00000 0.38012 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.56817 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02239 0.00000 0.00000
|
|
19 10D+1 -0.12780 0.00000 0.00000 0.00000 0.17354
|
|
20 10D-1 0.00000 -0.12780 0.00000 0.17354 0.00000
|
|
21 10D+2 0.00000 -0.08751 0.00000 0.23987 0.00000
|
|
22 10D-2 -0.08751 0.00000 0.00000 0.00000 0.23987
|
|
23 11D 0 0.00000 0.00000 0.58487 0.00000 0.00000
|
|
24 11D+1 -0.48566 0.00000 0.00000 0.00000 -0.64775
|
|
25 11D-1 0.00000 -0.48566 0.00000 -0.64775 0.00000
|
|
26 11D+2 0.00000 0.65000 0.00000 0.23460 0.00000
|
|
27 11D-2 0.65000 0.00000 0.00000 0.00000 0.23460
|
|
28 12D 0 0.00000 0.00000 1.17488 0.00000 0.00000
|
|
29 12D+1 -0.76613 0.00000 0.00000 0.00000 -1.33151
|
|
30 12D-1 0.00000 -0.76613 0.00000 -1.33151 0.00000
|
|
31 12D+2 0.00000 0.95751 0.00000 -0.17567 0.00000
|
|
32 12D-2 0.95751 0.00000 0.00000 0.00000 -0.17567
|
|
33 13F 0 0.00000 0.00000 0.25610 0.00000 0.00000
|
|
34 13F+1 0.18110 0.00000 0.00000 0.00000 -0.13324
|
|
35 13F-1 0.00000 0.18110 0.00000 -0.13324 0.00000
|
|
36 13F+2 0.00000 -0.13966 0.00000 -0.15837 0.00000
|
|
37 13F-2 -0.13966 0.00000 0.00000 0.00000 -0.15837
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.07958 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.23716 0.00000 0.00000
|
|
41 14F+1 -0.11447 0.00000 0.00000 0.00000 0.49809
|
|
42 14F-1 0.00000 -0.11447 0.00000 0.49809 0.00000
|
|
43 14F+2 0.00000 -0.16295 0.00000 0.32274 0.00000
|
|
44 14F-2 -0.16295 0.00000 0.00000 0.00000 0.32274
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.23052 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.30866 0.07293 -0.16082 0.00000
|
|
48 2S 0.00000 -1.95370 -1.57172 0.40644 0.00000
|
|
49 3S 0.00000 -1.76414 -1.09441 1.21276 0.00000
|
|
50 4S 0.00000 -0.37169 -0.06821 0.01416 0.00000
|
|
51 5PX 0.72076 0.00000 0.00000 0.00000 0.56650
|
|
52 5PY 0.00000 -0.43244 -0.46617 0.52835 0.00000
|
|
53 5PZ 0.00000 -0.29928 -0.57149 -0.18923 0.00000
|
|
54 6PX -1.67203 0.00000 0.00000 0.00000 -0.97291
|
|
55 6PY 0.00000 1.47768 1.23951 -1.96552 0.00000
|
|
56 6PZ 0.00000 0.01127 0.96584 1.52683 0.00000
|
|
57 7PX -0.67170 0.00000 0.00000 0.00000 -0.44103
|
|
58 7PY 0.00000 0.51371 0.33023 -1.07190 0.00000
|
|
59 7PZ 0.00000 -0.14957 0.49311 0.52523 0.00000
|
|
60 8D 0 0.00000 0.14847 0.14074 0.07182 0.00000
|
|
61 8D+1 -0.25228 0.00000 0.00000 0.00000 0.14446
|
|
62 8D-1 0.00000 -0.27088 -0.14155 -0.25171 0.00000
|
|
63 8D+2 0.00000 0.19993 0.30711 0.13907 0.00000
|
|
64 8D-2 0.27533 0.00000 0.00000 0.00000 0.29480
|
|
65 9D 0 0.00000 0.22445 0.01126 -0.27447 0.00000
|
|
66 9D+1 -0.22482 0.00000 0.00000 0.00000 0.02443
|
|
67 9D-1 0.00000 0.29701 -0.30955 -0.62279 0.00000
|
|
68 9D+2 0.00000 0.14101 0.19830 -0.77954 0.00000
|
|
69 9D-2 0.32406 0.00000 0.00000 0.00000 0.15182
|
|
70 3 H 1S 0.26731 -0.15433 0.07293 0.08041 -0.13927
|
|
71 2S -1.69195 0.97685 -1.57172 -0.20322 0.35198
|
|
72 3S -1.52779 0.88207 -1.09441 -0.60638 1.05028
|
|
73 4S -0.32190 0.18585 -0.06821 -0.00708 0.01227
|
|
74 5PX -0.14414 0.49935 -0.40371 0.01652 0.53789
|
|
75 5PY 0.49935 0.43246 0.23308 0.55697 0.01652
|
|
76 5PZ -0.25918 0.14964 -0.57149 0.09461 -0.16388
|
|
77 6PX 0.69025 -1.36387 1.07345 0.42981 -1.71736
|
|
78 6PY -1.36387 -0.88460 -0.61976 -1.22106 0.42981
|
|
79 6PZ 0.00976 -0.00563 0.96584 -0.76342 1.32228
|
|
80 7PX 0.21736 -0.51330 0.28598 0.27317 -0.91418
|
|
81 7PY -0.51330 -0.37535 -0.16511 -0.59875 0.27317
|
|
82 7PZ -0.12953 0.07478 0.49311 -0.26261 0.45486
|
|
83 8D 0 0.12858 -0.07424 0.14074 -0.03591 0.06220
|
|
84 8D+1 -0.26623 0.00805 -0.12259 0.17155 -0.15267
|
|
85 8D-1 0.00805 -0.25693 0.07078 0.04541 0.17155
|
|
86 8D+2 0.03265 0.25648 -0.15355 0.25587 0.06743
|
|
87 8D-2 0.21878 0.03265 0.26596 0.06743 0.17801
|
|
88 9D 0 0.19438 -0.11223 0.01126 0.13724 -0.23770
|
|
89 9D+1 0.16656 -0.22596 -0.26808 0.28025 -0.46099
|
|
90 9D-1 -0.22596 -0.09436 0.15477 -0.13738 0.28025
|
|
91 9D+2 0.07926 0.27830 -0.09915 -0.08102 0.40329
|
|
92 9D-2 0.18678 0.07926 0.17174 0.40329 -0.54670
|
|
93 4 H 1S -0.26731 -0.15433 0.07293 0.08041 0.13927
|
|
94 2S 1.69195 0.97685 -1.57172 -0.20322 -0.35198
|
|
95 3S 1.52779 0.88207 -1.09441 -0.60638 -1.05028
|
|
96 4S 0.32190 0.18585 -0.06821 -0.00708 -0.01227
|
|
97 5PX -0.14414 -0.49935 0.40371 -0.01652 0.53789
|
|
98 5PY -0.49935 0.43246 0.23308 0.55697 -0.01652
|
|
99 5PZ 0.25918 0.14964 -0.57149 0.09461 0.16388
|
|
100 6PX 0.69025 1.36387 -1.07345 -0.42981 -1.71736
|
|
101 6PY 1.36387 -0.88460 -0.61976 -1.22106 -0.42981
|
|
102 6PZ -0.00976 -0.00563 0.96584 -0.76342 -1.32228
|
|
103 7PX 0.21736 0.51330 -0.28598 -0.27317 -0.91418
|
|
104 7PY 0.51330 -0.37535 -0.16511 -0.59875 -0.27317
|
|
105 7PZ 0.12953 0.07478 0.49311 -0.26261 -0.45486
|
|
106 8D 0 -0.12858 -0.07424 0.14074 -0.03591 -0.06220
|
|
107 8D+1 -0.26623 -0.00805 0.12259 -0.17155 -0.15267
|
|
108 8D-1 -0.00805 -0.25693 0.07078 0.04541 -0.17155
|
|
109 8D+2 -0.03265 0.25648 -0.15355 0.25587 -0.06743
|
|
110 8D-2 0.21878 -0.03265 -0.26596 -0.06743 0.17801
|
|
111 9D 0 -0.19438 -0.11223 0.01126 0.13724 0.23770
|
|
112 9D+1 0.16656 0.22596 0.26808 -0.28025 -0.46099
|
|
113 9D-1 0.22596 -0.09436 0.15477 -0.13738 -0.28025
|
|
114 9D+2 -0.07926 0.27830 -0.09915 -0.08102 -0.40329
|
|
115 9D-2 0.18678 -0.07926 -0.17174 -0.40329 -0.54670
|
|
91 92 93 94 95
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432
|
|
1 1 N 1S 0.01027 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.90077 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.80549 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 7.87398 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.85428 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.04439 0.00000 0.00000 0.08850
|
|
7 6PY 0.00000 0.00000 0.04439 0.08850 0.00000
|
|
8 6PZ 0.56599 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 3.09256 0.00000 0.00000 -1.70380
|
|
10 7PY 0.00000 0.00000 -3.09256 -1.70380 0.00000
|
|
11 7PZ -0.97189 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 4.30507 0.00000 0.00000 1.39325
|
|
13 8PY 0.00000 0.00000 -4.30507 1.39325 0.00000
|
|
14 8PZ -3.43144 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.55261 0.00000 0.00000 0.17070
|
|
16 9PY 0.00000 0.00000 -0.55261 0.17070 0.00000
|
|
17 9PZ -0.16839 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00903 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.22935 0.00000 0.00000 -0.14199
|
|
20 10D-1 0.00000 0.00000 -0.22935 -0.14199 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.07199 -0.10075 0.00000
|
|
22 10D-2 0.00000 0.07199 0.00000 0.00000 -0.10075
|
|
23 11D 0 -0.80131 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -1.06916 0.00000 0.00000 1.87559
|
|
25 11D-1 0.00000 0.00000 1.06916 1.87559 0.00000
|
|
26 11D+2 0.00000 0.00000 0.19291 1.47737 0.00000
|
|
27 11D-2 0.00000 -0.19291 0.00000 0.00000 1.47737
|
|
28 12D 0 -0.08592 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.52496 0.00000 0.00000 0.30620
|
|
30 12D-1 0.00000 0.00000 0.52496 0.30620 0.00000
|
|
31 12D+2 0.00000 0.00000 0.22209 0.17798 0.00000
|
|
32 12D-2 0.00000 -0.22209 0.00000 0.00000 0.17798
|
|
33 13F 0 -0.38212 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.16450 0.00000 0.00000 -0.00621
|
|
35 13F-1 0.00000 0.00000 0.16450 -0.00621 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.63681 -0.24511 0.00000
|
|
37 13F-2 0.00000 0.63681 0.00000 0.00000 -0.24511
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.42388 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 1.02984 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00892 0.00000 0.00000 -0.99417
|
|
42 14F-1 0.00000 0.00000 0.00892 -0.99417 0.00000
|
|
43 14F+2 0.00000 0.00000 0.67368 -0.77548 0.00000
|
|
44 14F-2 0.00000 -0.67368 0.00000 0.00000 -0.77548
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.70907 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.08257 0.00000 -0.45011 0.27235 0.00000
|
|
48 2S -3.17235 0.00000 4.92408 3.57591 0.00000
|
|
49 3S -0.60885 0.00000 4.63708 0.90607 0.00000
|
|
50 4S -0.03397 0.00000 0.35333 0.01085 0.00000
|
|
51 5PX 0.00000 0.09792 0.00000 0.00000 0.44724
|
|
52 5PY 0.10979 0.00000 -0.04607 0.10996 0.00000
|
|
53 5PZ -0.39197 0.00000 -0.18040 0.53614 0.00000
|
|
54 6PX 0.00000 -0.94442 0.00000 0.00000 -1.69101
|
|
55 6PY 0.33629 0.00000 -2.59731 -3.31018 0.00000
|
|
56 6PZ 0.33331 0.00000 1.42197 -1.40701 0.00000
|
|
57 7PX 0.00000 -0.01632 0.00000 0.00000 -0.43456
|
|
58 7PY 0.07814 0.00000 -1.22323 -0.63891 0.00000
|
|
59 7PZ 0.23583 0.00000 0.49802 -0.36683 0.00000
|
|
60 8D 0 0.12032 0.00000 -0.31285 -0.67496 0.00000
|
|
61 8D+1 0.00000 -0.41150 0.00000 0.00000 -0.28162
|
|
62 8D-1 0.03213 0.00000 -0.65053 0.22916 0.00000
|
|
63 8D+2 -0.44367 0.00000 -0.56047 -0.73817 0.00000
|
|
64 8D-2 0.00000 0.28315 0.00000 0.00000 0.39011
|
|
65 9D 0 0.02967 0.00000 -0.03841 -0.60202 0.00000
|
|
66 9D+1 0.00000 0.17634 0.00000 0.00000 -0.21203
|
|
67 9D-1 -0.25320 0.00000 -0.20641 0.26484 0.00000
|
|
68 9D+2 -0.11107 0.00000 -0.20593 -0.61254 0.00000
|
|
69 9D-2 0.00000 0.10490 0.00000 0.00000 0.51527
|
|
70 3 H 1S -0.08257 0.38981 0.22506 -0.13618 0.23587
|
|
71 2S -3.17235 -4.26438 -2.46204 -1.78795 3.09683
|
|
72 3S -0.60885 -4.01583 -2.31854 -0.45303 0.78468
|
|
73 4S -0.03397 -0.30599 -0.17666 -0.00543 0.00940
|
|
74 5PX 0.09508 0.05903 -0.02245 0.14605 0.19428
|
|
75 5PY -0.05489 0.02245 -0.08496 0.36292 0.14605
|
|
76 5PZ -0.39197 0.15623 0.09020 -0.26807 0.46431
|
|
77 6PX 0.29123 1.71188 1.53361 0.70112 -2.90539
|
|
78 6PY -0.16814 -1.53361 0.05899 -2.09581 0.70112
|
|
79 6PZ 0.33331 -1.23146 -0.71098 0.70350 -1.21851
|
|
80 7PX 0.06767 0.91334 0.53674 0.08849 -0.58782
|
|
81 7PY -0.03907 -0.53674 -0.29357 -0.48565 0.08849
|
|
82 7PZ 0.23583 -0.43130 -0.24901 0.18342 -0.31769
|
|
83 8D 0 0.12032 0.27094 0.15643 0.33748 -0.58453
|
|
84 8D+1 0.02783 0.38502 0.45987 -0.22117 0.10147
|
|
85 8D-1 -0.01607 -0.45987 0.14599 -0.15392 -0.22117
|
|
86 8D+2 0.22183 -0.12008 -0.35248 0.10804 0.48856
|
|
87 8D-2 -0.38423 0.49114 0.12008 0.48856 -0.45610
|
|
88 9D 0 0.02967 0.03326 0.01920 0.30101 -0.52137
|
|
89 9D+1 -0.21928 0.19890 0.01302 -0.20649 0.14563
|
|
90 9D-1 0.12660 -0.01302 -0.18386 -0.09281 -0.20649
|
|
91 9D+2 0.05554 -0.04375 -0.13016 0.23331 0.48836
|
|
92 9D-2 -0.09619 0.18067 0.04375 0.48836 -0.33059
|
|
93 4 H 1S -0.08257 -0.38981 0.22506 -0.13618 -0.23587
|
|
94 2S -3.17235 4.26438 -2.46204 -1.78795 -3.09683
|
|
95 3S -0.60885 4.01583 -2.31854 -0.45303 -0.78468
|
|
96 4S -0.03397 0.30599 -0.17666 -0.00543 -0.00940
|
|
97 5PX -0.09508 0.05903 0.02245 -0.14605 0.19428
|
|
98 5PY -0.05489 -0.02245 -0.08496 0.36292 -0.14605
|
|
99 5PZ -0.39197 -0.15623 0.09020 -0.26807 -0.46431
|
|
100 6PX -0.29123 1.71188 -1.53361 -0.70112 -2.90539
|
|
101 6PY -0.16814 1.53361 0.05899 -2.09581 -0.70112
|
|
102 6PZ 0.33331 1.23146 -0.71098 0.70350 1.21851
|
|
103 7PX -0.06767 0.91334 -0.53674 -0.08849 -0.58782
|
|
104 7PY -0.03907 0.53674 -0.29357 -0.48565 -0.08849
|
|
105 7PZ 0.23583 0.43130 -0.24901 0.18342 0.31769
|
|
106 8D 0 0.12032 -0.27094 0.15643 0.33748 0.58453
|
|
107 8D+1 -0.02783 0.38502 -0.45987 0.22117 0.10147
|
|
108 8D-1 -0.01607 0.45987 0.14599 -0.15392 0.22117
|
|
109 8D+2 0.22183 0.12008 -0.35248 0.10804 -0.48856
|
|
110 8D-2 0.38423 0.49114 -0.12008 -0.48856 -0.45610
|
|
111 9D 0 0.02967 -0.03326 0.01920 0.30101 0.52137
|
|
112 9D+1 0.21928 0.19890 -0.01302 0.20649 0.14563
|
|
113 9D-1 0.12660 0.01302 -0.18386 -0.09281 0.20649
|
|
114 9D+2 0.05554 0.04375 -0.13016 0.23331 -0.48836
|
|
115 9D-2 0.09619 0.18067 -0.04375 -0.48836 -0.33059
|
|
96 97 98 99 100
|
|
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.10188 -0.14263
|
|
2 2S 0.00000 0.00000 0.00000 0.51994 0.29462
|
|
3 3S 0.00000 0.00000 0.00000 0.26143 0.17927
|
|
4 4S 0.00000 0.00000 0.00000 8.14727 9.30367
|
|
5 5S 0.00000 0.00000 0.00000 0.96726 1.35582
|
|
6 6PX 0.00000 0.43015 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.43015 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.44135 0.28701
|
|
9 7PX 0.00000 -3.43867 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -3.43867 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.38181 -1.88599
|
|
12 8PX 0.00000 -4.94017 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -4.94017 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.73205 -2.61653
|
|
15 9PX 0.00000 -0.37995 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.37995 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.04855 -0.07176
|
|
18 10D 0 0.00000 0.00000 0.00000 0.50771 0.45088
|
|
19 10D+1 0.00000 -0.13597 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.13597 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.31044 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.31044 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -2.44613 -0.70177
|
|
24 11D+1 0.00000 0.61732 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.61732 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 3.33066 0.00000 0.00000
|
|
27 11D-2 0.00000 3.33066 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.46372 -0.50921
|
|
29 12D+1 0.00000 0.17662 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.17662 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 1.48888 0.00000 0.00000
|
|
32 12D-2 0.00000 1.48888 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.45799 -0.48781
|
|
34 13F+1 0.00000 -0.42467 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.42467 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.29126 0.00000 0.00000
|
|
37 13F-2 0.00000 0.29126 0.00000 0.00000 0.00000
|
|
38 13F+3 0.20528 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.09597 -0.54813
|
|
40 14F 0 0.00000 0.00000 0.00000 0.12595 0.76153
|
|
41 14F+1 0.00000 0.88464 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.88464 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.03253 0.00000 0.00000
|
|
44 14F-2 0.00000 -1.03253 0.00000 0.00000 0.00000
|
|
45 14F+3 1.46110 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.86778 -0.25585
|
|
47 2 H 1S 0.00000 0.00000 0.23765 -0.17799 -0.08692
|
|
48 2S 0.00000 0.00000 7.30916 -3.36412 -3.87228
|
|
49 3S 0.00000 0.00000 6.45637 -0.84708 -1.02255
|
|
50 4S 0.00000 0.00000 0.38517 -0.02595 -0.04663
|
|
51 5PX -0.55011 -0.18714 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 -0.33344 0.23847 0.44699
|
|
53 5PZ 0.00000 0.00000 0.11382 -0.25573 -0.24525
|
|
54 6PX 2.31934 -1.17212 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 -2.50083 0.45001 0.89033
|
|
56 6PZ 0.00000 0.00000 2.13131 -1.25980 -0.10067
|
|
57 7PX 0.46351 -0.64594 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 -1.84546 -0.05103 -0.00340
|
|
59 7PZ 0.00000 0.00000 0.64573 -0.16958 -0.03617
|
|
60 8D 0 0.00000 0.00000 0.23728 -0.01942 0.13858
|
|
61 8D+1 0.37624 -0.13835 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.70129 0.74363 -0.00339
|
|
63 8D+2 0.00000 0.00000 -0.43481 0.01923 0.47340
|
|
64 8D-2 -0.65661 0.41954 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.14474 -0.36237 -0.01718
|
|
66 9D+1 0.26031 0.09807 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.24078 0.00801 -0.09487
|
|
68 9D+2 0.00000 0.00000 -0.14523 -0.26460 -0.34380
|
|
69 9D-2 -0.65902 0.39116 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.20581 -0.11882 -0.17799 -0.08692
|
|
71 2S 0.00000 6.32992 -3.65458 -3.36412 -3.87228
|
|
72 3S 0.00000 5.59138 -3.22818 -0.84708 -1.02255
|
|
73 4S 0.00000 0.33356 -0.19258 -0.02595 -0.04663
|
|
74 5PX 0.27505 -0.29687 0.06335 0.20652 0.38710
|
|
75 5PY 0.47641 0.06335 -0.22371 -0.11923 -0.22349
|
|
76 5PZ 0.00000 0.09857 -0.05691 -0.25573 -0.24525
|
|
77 6PX -1.15967 -2.16865 0.57535 0.38972 0.77105
|
|
78 6PY -2.00861 0.57535 -1.50430 -0.22501 -0.44517
|
|
79 6PZ 0.00000 1.84577 -1.06565 -1.25980 -0.10067
|
|
80 7PX -0.23175 -1.54558 0.51941 -0.04419 -0.00295
|
|
81 7PY -0.40141 0.51941 -0.94582 0.02551 0.00170
|
|
82 7PZ 0.00000 0.55922 -0.32286 -0.16958 -0.03617
|
|
83 8D 0 0.00000 0.20549 -0.11864 -0.01942 0.13858
|
|
84 8D+1 -0.18812 -0.56055 0.24376 0.64401 -0.00294
|
|
85 8D-1 -0.32584 0.24376 -0.27908 -0.37182 0.00170
|
|
86 8D+2 0.56864 0.36995 0.20595 -0.00962 -0.23670
|
|
87 8D-2 0.32831 -0.22122 0.36995 0.01665 0.40998
|
|
88 9D 0 0.00000 -0.12535 0.07237 -0.36237 -0.01718
|
|
89 9D+1 -0.13015 -0.15607 0.14673 0.00694 -0.08216
|
|
90 9D-1 -0.22543 0.14673 0.01336 -0.00401 0.04743
|
|
91 9D+2 0.57073 0.23226 0.25706 0.13230 0.17190
|
|
92 9D-2 0.32951 -0.01113 0.23226 -0.22915 -0.29774
|
|
93 4 H 1S 0.00000 -0.20581 -0.11882 -0.17799 -0.08692
|
|
94 2S 0.00000 -6.32992 -3.65458 -3.36412 -3.87228
|
|
95 3S 0.00000 -5.59138 -3.22818 -0.84708 -1.02255
|
|
96 4S 0.00000 -0.33356 -0.19258 -0.02595 -0.04663
|
|
97 5PX 0.27505 -0.29687 -0.06335 -0.20652 -0.38710
|
|
98 5PY -0.47641 -0.06335 -0.22371 -0.11923 -0.22349
|
|
99 5PZ 0.00000 -0.09857 -0.05691 -0.25573 -0.24525
|
|
100 6PX -1.15967 -2.16865 -0.57535 -0.38972 -0.77105
|
|
101 6PY 2.00861 -0.57535 -1.50430 -0.22501 -0.44517
|
|
102 6PZ 0.00000 -1.84577 -1.06565 -1.25980 -0.10067
|
|
103 7PX -0.23175 -1.54558 -0.51941 0.04419 0.00295
|
|
104 7PY 0.40141 -0.51941 -0.94582 0.02551 0.00170
|
|
105 7PZ 0.00000 -0.55922 -0.32286 -0.16958 -0.03617
|
|
106 8D 0 0.00000 -0.20549 -0.11864 -0.01942 0.13858
|
|
107 8D+1 -0.18812 -0.56055 -0.24376 -0.64401 0.00294
|
|
108 8D-1 0.32584 -0.24376 -0.27908 -0.37182 0.00170
|
|
109 8D+2 -0.56864 -0.36995 0.20595 -0.00962 -0.23670
|
|
110 8D-2 0.32831 -0.22122 -0.36995 -0.01665 -0.40998
|
|
111 9D 0 0.00000 0.12535 0.07237 -0.36237 -0.01718
|
|
112 9D+1 -0.13015 -0.15607 -0.14673 -0.00694 0.08216
|
|
113 9D-1 0.22543 -0.14673 0.01336 -0.00401 0.04743
|
|
114 9D+2 -0.57073 -0.23226 0.25706 0.13230 0.17190
|
|
115 9D-2 0.32951 -0.01113 -0.23226 0.22915 0.29774
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943
|
|
1 1 N 1S 0.00000 0.00000 0.17531 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.09089 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.36043 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.57550 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.41538 0.00000 0.00000
|
|
6 6PX -0.25713 0.00000 0.00000 0.00000 0.88719
|
|
7 6PY 0.00000 -0.25713 0.00000 0.88719 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.34250 0.00000 0.00000
|
|
9 7PX 0.56906 0.00000 0.00000 0.00000 -3.06022
|
|
10 7PY 0.00000 0.56906 0.00000 -3.06022 0.00000
|
|
11 7PZ 0.00000 0.00000 1.81176 0.00000 0.00000
|
|
12 8PX 2.42400 0.00000 0.00000 0.00000 -2.50654
|
|
13 8PY 0.00000 2.42400 0.00000 -2.50654 0.00000
|
|
14 8PZ 0.00000 0.00000 1.11564 0.00000 0.00000
|
|
15 9PX 0.29444 0.00000 0.00000 0.00000 -0.17780
|
|
16 9PY 0.00000 0.29444 0.00000 -0.17780 0.00000
|
|
17 9PZ 0.00000 0.00000 0.04881 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.33607 0.00000 0.00000
|
|
19 10D+1 1.06448 0.00000 0.00000 0.00000 -0.11954
|
|
20 10D-1 0.00000 1.06448 0.00000 -0.11954 0.00000
|
|
21 10D+2 0.00000 -0.74913 0.00000 -0.48399 0.00000
|
|
22 10D-2 -0.74913 0.00000 0.00000 0.00000 -0.48399
|
|
23 11D 0 0.00000 0.00000 -1.33786 0.00000 0.00000
|
|
24 11D+1 -2.15413 0.00000 0.00000 0.00000 1.67902
|
|
25 11D-1 0.00000 -2.15413 0.00000 1.67902 0.00000
|
|
26 11D+2 0.00000 1.56882 0.00000 0.72581 0.00000
|
|
27 11D-2 1.56882 0.00000 0.00000 0.00000 0.72581
|
|
28 12D 0 0.00000 0.00000 -0.40221 0.00000 0.00000
|
|
29 12D+1 -0.78864 0.00000 0.00000 0.00000 0.83155
|
|
30 12D-1 0.00000 -0.78864 0.00000 0.83155 0.00000
|
|
31 12D+2 0.00000 0.21461 0.00000 0.47416 0.00000
|
|
32 12D-2 0.21461 0.00000 0.00000 0.00000 0.47416
|
|
33 13F 0 0.00000 0.00000 -0.85308 0.00000 0.00000
|
|
34 13F+1 0.13902 0.00000 0.00000 0.00000 0.59746
|
|
35 13F-1 0.00000 0.13902 0.00000 0.59746 0.00000
|
|
36 13F+2 0.00000 -0.06374 0.00000 0.32440 0.00000
|
|
37 13F-2 -0.06374 0.00000 0.00000 0.00000 0.32440
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.36804 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.34534 0.00000 0.00000
|
|
41 14F+1 0.61694 0.00000 0.00000 0.00000 -0.50684
|
|
42 14F-1 0.00000 0.61694 0.00000 -0.50684 0.00000
|
|
43 14F+2 0.00000 -0.13592 0.00000 -0.28680 0.00000
|
|
44 14F-2 -0.13592 0.00000 0.00000 0.00000 -0.28680
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.17349 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -0.03106 0.02454 0.45196 0.00000
|
|
48 2S 0.00000 -0.95968 0.31795 3.80992 0.00000
|
|
49 3S 0.00000 -1.68006 -0.38710 2.29371 0.00000
|
|
50 4S 0.00000 -0.16604 -0.02642 0.15517 0.00000
|
|
51 5PX -0.02201 0.00000 0.00000 0.00000 0.35190
|
|
52 5PY 0.00000 0.16697 -0.54294 -0.45795 0.00000
|
|
53 5PZ 0.00000 -0.01682 -0.00681 0.36666 0.00000
|
|
54 6PX -1.39914 0.00000 0.00000 0.00000 0.38617
|
|
55 6PY 0.00000 0.46035 -0.22438 -1.27591 0.00000
|
|
56 6PZ 0.00000 1.24531 -0.80213 -0.10882 0.00000
|
|
57 7PX -0.34449 0.00000 0.00000 0.00000 -0.17190
|
|
58 7PY 0.00000 0.52863 0.11557 -0.67146 0.00000
|
|
59 7PZ 0.00000 0.24130 -0.22005 -0.05580 0.00000
|
|
60 8D 0 0.00000 0.09810 -0.52527 0.08345 0.00000
|
|
61 8D+1 0.17346 0.00000 0.00000 0.00000 0.16889
|
|
62 8D-1 0.00000 -0.18573 0.23295 -0.07549 0.00000
|
|
63 8D+2 0.00000 -0.06912 -0.32455 0.15634 0.00000
|
|
64 8D-2 0.34527 0.00000 0.00000 0.00000 -0.79415
|
|
65 9D 0 0.00000 0.29447 0.07463 -0.11961 0.00000
|
|
66 9D+1 -0.14044 0.00000 0.00000 0.00000 -0.17585
|
|
67 9D-1 0.00000 -0.44249 0.28777 0.07705 0.00000
|
|
68 9D+2 0.00000 0.13274 0.00026 -0.20929 0.00000
|
|
69 9D-2 0.47977 0.00000 0.00000 0.00000 0.12986
|
|
70 3 H 1S -0.02690 0.01553 0.02454 -0.22598 0.39141
|
|
71 2S -0.83111 0.47984 0.31795 -1.90496 3.29949
|
|
72 3S -1.45497 0.84003 -0.38710 -1.14685 1.98641
|
|
73 4S -0.14380 0.08302 -0.02642 -0.07759 0.13438
|
|
74 5PX 0.11973 -0.08183 -0.47020 0.35067 -0.25548
|
|
75 5PY -0.08183 0.02523 0.27147 0.14944 0.35067
|
|
76 5PZ -0.01457 0.00841 -0.00681 -0.18333 0.31754
|
|
77 6PX -0.00452 -0.80518 -0.19432 0.71970 -0.86039
|
|
78 6PY -0.80518 -0.93427 0.11219 -0.02935 0.71970
|
|
79 6PZ 1.07847 -0.62265 -0.80213 0.05441 -0.09424
|
|
80 7PX 0.31035 -0.37807 0.10009 0.21631 -0.54657
|
|
81 7PY -0.37807 -0.12621 -0.05779 -0.29679 0.21631
|
|
82 7PZ 0.20897 -0.12065 -0.22005 0.02790 -0.04833
|
|
83 8D 0 0.08496 -0.04905 -0.52527 -0.04173 0.07227
|
|
84 8D+1 -0.09593 0.15553 0.20174 0.10582 -0.01440
|
|
85 8D-1 0.15553 0.08366 -0.11648 0.10780 0.10582
|
|
86 8D+2 0.17944 0.24167 0.16228 -0.55653 -0.41158
|
|
87 8D-2 0.03448 0.17944 -0.28107 -0.41158 -0.08128
|
|
88 9D 0 0.25502 -0.14724 0.07463 0.05980 -0.10358
|
|
89 9D+1 -0.36697 0.13079 0.24921 -0.10951 0.01383
|
|
90 9D-1 0.13079 -0.21595 -0.14388 -0.11263 -0.10951
|
|
91 9D+2 0.15027 0.39301 -0.00013 0.04507 0.14685
|
|
92 9D-2 0.21950 0.15027 0.00022 0.14685 -0.12450
|
|
93 4 H 1S 0.02690 0.01553 0.02454 -0.22598 -0.39141
|
|
94 2S 0.83111 0.47984 0.31795 -1.90496 -3.29949
|
|
95 3S 1.45497 0.84003 -0.38710 -1.14685 -1.98641
|
|
96 4S 0.14380 0.08302 -0.02642 -0.07759 -0.13438
|
|
97 5PX 0.11973 0.08183 0.47020 -0.35067 -0.25548
|
|
98 5PY 0.08183 0.02523 0.27147 0.14944 -0.35067
|
|
99 5PZ 0.01457 0.00841 -0.00681 -0.18333 -0.31754
|
|
100 6PX -0.00452 0.80518 0.19432 -0.71970 -0.86039
|
|
101 6PY 0.80518 -0.93427 0.11219 -0.02935 -0.71970
|
|
102 6PZ -1.07847 -0.62265 -0.80213 0.05441 0.09424
|
|
103 7PX 0.31035 0.37807 -0.10009 -0.21631 -0.54657
|
|
104 7PY 0.37807 -0.12621 -0.05779 -0.29679 -0.21631
|
|
105 7PZ -0.20897 -0.12065 -0.22005 0.02790 0.04833
|
|
106 8D 0 -0.08496 -0.04905 -0.52527 -0.04173 -0.07227
|
|
107 8D+1 -0.09593 -0.15553 -0.20174 -0.10582 -0.01440
|
|
108 8D-1 -0.15553 0.08366 -0.11648 0.10780 -0.10582
|
|
109 8D+2 -0.17944 0.24167 0.16228 -0.55653 0.41158
|
|
110 8D-2 0.03448 -0.17944 0.28107 0.41158 -0.08128
|
|
111 9D 0 -0.25502 -0.14724 0.07463 0.05980 0.10358
|
|
112 9D+1 -0.36697 -0.13079 -0.24921 0.10951 0.01383
|
|
113 9D-1 -0.13079 -0.21595 -0.14388 -0.11263 0.10951
|
|
114 9D+2 -0.15027 0.39301 -0.00013 0.04507 -0.14685
|
|
115 9D-2 0.21950 -0.15027 -0.00022 -0.14685 -0.12450
|
|
106 107 108 109 110
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 6.01462 6.34829 6.34829 6.36363 6.58814
|
|
1 1 N 1S 0.13526 0.00000 0.00000 0.00000 0.18299
|
|
2 2S -0.67785 0.00000 0.00000 0.00000 1.11515
|
|
3 3S -0.84681 0.00000 0.00000 0.00000 0.50975
|
|
4 4S 2.81209 0.00000 0.00000 0.00000 1.64406
|
|
5 5S 0.20064 0.00000 0.00000 0.00000 0.96884
|
|
6 6PX 0.00000 0.00000 -0.21548 0.00000 0.00000
|
|
7 6PY 0.00000 -0.21548 0.00000 0.00000 0.00000
|
|
8 6PZ 0.31416 0.00000 0.00000 0.00000 -0.08248
|
|
9 7PX 0.00000 0.00000 0.21638 0.00000 0.00000
|
|
10 7PY 0.00000 0.21638 0.00000 0.00000 0.00000
|
|
11 7PZ -0.08451 0.00000 0.00000 0.00000 -0.23529
|
|
12 8PX 0.00000 0.00000 1.91214 0.00000 0.00000
|
|
13 8PY 0.00000 1.91214 0.00000 0.00000 0.00000
|
|
14 8PZ 0.56757 0.00000 0.00000 0.00000 0.22085
|
|
15 9PX 0.00000 0.00000 0.28785 0.00000 0.00000
|
|
16 9PY 0.00000 0.28785 0.00000 0.00000 0.00000
|
|
17 9PZ 0.13623 0.00000 0.00000 0.00000 -0.01976
|
|
18 10D 0 1.09126 0.00000 0.00000 0.00000 0.25323
|
|
19 10D+1 0.00000 0.00000 -0.03608 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03608 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.29249 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.29249 0.00000 0.00000
|
|
23 11D 0 -1.04165 0.00000 0.00000 0.00000 0.69756
|
|
24 11D+1 0.00000 0.00000 -1.65567 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.65567 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.86690 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.86690 0.00000 0.00000
|
|
28 12D 0 -0.21087 0.00000 0.00000 0.00000 0.00213
|
|
29 12D+1 0.00000 0.00000 -0.37668 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.37668 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.17909 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.17909 0.00000 0.00000
|
|
33 13F 0 0.33109 0.00000 0.00000 0.00000 -0.59157
|
|
34 13F+1 0.00000 0.00000 1.16061 0.00000 0.00000
|
|
35 13F-1 0.00000 1.16061 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.32148 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.32148 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 1.55742 0.00000
|
|
39 13F-3 0.14420 0.00000 0.00000 0.00000 1.26298
|
|
40 14F 0 0.11868 0.00000 0.00000 0.00000 -0.11906
|
|
41 14F+1 0.00000 0.00000 0.19710 0.00000 0.00000
|
|
42 14F-1 0.00000 0.19710 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.20288 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.20288 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.53578 0.00000
|
|
46 14F-3 -0.50523 0.00000 0.00000 0.00000 0.04173
|
|
47 2 H 1S -0.26718 -0.19909 0.00000 0.00000 0.78298
|
|
48 2S -0.51527 -0.53214 0.00000 0.00000 -0.27800
|
|
49 3S -0.32024 -0.76153 0.00000 0.00000 -0.85552
|
|
50 4S -0.01300 -0.13270 0.00000 0.00000 -0.06067
|
|
51 5PX 0.00000 0.00000 -0.13114 0.48705 0.00000
|
|
52 5PY -0.05849 0.42687 0.00000 0.00000 -0.57657
|
|
53 5PZ 0.17552 0.53978 0.00000 0.00000 0.51078
|
|
54 6PX 0.00000 0.00000 -1.00164 -0.32988 0.00000
|
|
55 6PY -0.24219 -0.00614 0.00000 0.00000 0.85773
|
|
56 6PZ -0.34317 0.74430 0.00000 0.00000 -0.30724
|
|
57 7PX 0.00000 0.00000 -0.25296 -0.22281 0.00000
|
|
58 7PY 0.06853 0.02536 0.00000 0.00000 0.32707
|
|
59 7PZ -0.28050 -0.12070 0.00000 0.00000 -0.20598
|
|
60 8D 0 0.08591 0.54992 0.00000 0.00000 0.19929
|
|
61 8D+1 0.00000 0.00000 0.15576 0.35509 0.00000
|
|
62 8D-1 -0.39503 -0.79634 0.00000 0.00000 -0.09664
|
|
63 8D+2 -0.29456 0.21874 0.00000 0.00000 0.21039
|
|
64 8D-2 0.00000 0.00000 0.58268 -0.44693 0.00000
|
|
65 9D 0 -0.20517 -0.02813 0.00000 0.00000 0.05597
|
|
66 9D+1 0.00000 0.00000 -0.07418 -0.22521 0.00000
|
|
67 9D-1 0.18811 -0.09859 0.00000 0.00000 0.25152
|
|
68 9D+2 -0.06558 -0.18912 0.00000 0.00000 0.28635
|
|
69 9D-2 0.00000 0.00000 0.12656 0.16810 0.00000
|
|
70 3 H 1S -0.26718 0.09954 -0.17241 0.00000 0.78298
|
|
71 2S -0.51527 0.26607 -0.46085 0.00000 -0.27800
|
|
72 3S -0.32024 0.38077 -0.65951 0.00000 -0.85552
|
|
73 4S -0.01300 0.06635 -0.11492 0.00000 -0.06067
|
|
74 5PX -0.05065 -0.24162 0.28737 -0.24352 -0.49932
|
|
75 5PY 0.02924 0.00836 -0.24162 -0.42180 0.28828
|
|
76 5PZ 0.17552 -0.26989 0.46746 0.00000 0.51078
|
|
77 6PX -0.20974 -0.43106 -0.25502 0.16494 0.74281
|
|
78 6PY 0.12110 -0.75277 -0.43106 0.28568 -0.42886
|
|
79 6PZ -0.34317 -0.37215 0.64458 0.00000 -0.30724
|
|
80 7PX 0.05935 -0.12052 -0.04422 0.11141 0.28325
|
|
81 7PY -0.03426 -0.18338 -0.12052 0.19296 -0.16354
|
|
82 7PZ -0.28050 0.06035 -0.10453 0.00000 -0.20598
|
|
83 8D 0 0.08591 -0.27496 0.47625 0.00000 0.19929
|
|
84 8D+1 -0.34211 0.41227 -0.55831 -0.17755 -0.08369
|
|
85 8D-1 0.19751 -0.08226 0.41227 -0.30752 0.04832
|
|
86 8D+2 0.14728 0.49169 0.15759 0.38705 -0.10520
|
|
87 8D-2 -0.25509 0.15759 0.30972 0.22346 0.18220
|
|
88 9D 0 -0.20517 0.01407 -0.02436 0.00000 0.05597
|
|
89 9D+1 0.16291 0.01057 -0.09249 0.11260 0.21782
|
|
90 9D-1 -0.09406 -0.08029 0.01057 0.19504 -0.12576
|
|
91 9D+2 0.03279 0.04764 0.13669 -0.14558 -0.14317
|
|
92 9D-2 -0.05679 0.13669 -0.11020 -0.08405 0.24798
|
|
93 4 H 1S -0.26718 0.09954 0.17241 0.00000 0.78298
|
|
94 2S -0.51527 0.26607 0.46085 0.00000 -0.27800
|
|
95 3S -0.32024 0.38077 0.65951 0.00000 -0.85552
|
|
96 4S -0.01300 0.06635 0.11492 0.00000 -0.06067
|
|
97 5PX 0.05065 0.24162 0.28737 -0.24352 0.49932
|
|
98 5PY 0.02924 0.00836 0.24162 0.42180 0.28828
|
|
99 5PZ 0.17552 -0.26989 -0.46746 0.00000 0.51078
|
|
100 6PX 0.20974 0.43106 -0.25502 0.16494 -0.74281
|
|
101 6PY 0.12110 -0.75277 0.43106 -0.28568 -0.42886
|
|
102 6PZ -0.34317 -0.37215 -0.64458 0.00000 -0.30724
|
|
103 7PX -0.05935 0.12052 -0.04422 0.11141 -0.28325
|
|
104 7PY -0.03426 -0.18338 0.12052 -0.19296 -0.16354
|
|
105 7PZ -0.28050 0.06035 0.10453 0.00000 -0.20598
|
|
106 8D 0 0.08591 -0.27496 -0.47625 0.00000 0.19929
|
|
107 8D+1 0.34211 -0.41227 -0.55831 -0.17755 0.08369
|
|
108 8D-1 0.19751 -0.08226 -0.41227 0.30752 0.04832
|
|
109 8D+2 0.14728 0.49169 -0.15759 -0.38705 -0.10520
|
|
110 8D-2 0.25509 -0.15759 0.30972 0.22346 -0.18220
|
|
111 9D 0 -0.20517 0.01407 0.02436 0.00000 0.05597
|
|
112 9D+1 -0.16291 -0.01057 -0.09249 0.11260 -0.21782
|
|
113 9D-1 -0.09406 -0.08029 -0.01057 -0.19504 -0.12576
|
|
114 9D+2 0.03279 0.04764 -0.13669 0.14558 -0.14317
|
|
115 9D-2 0.05679 -0.13669 -0.11020 -0.08405 -0.24798
|
|
111 112 113 114 115
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 6.92046 6.92046 7.67849 7.67849 17.05820
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 2.31446
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 10.82669
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.65079
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 8.25757
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.03829
|
|
6 6PX 0.00000 0.34207 0.53746 0.00000 0.00000
|
|
7 6PY 0.34207 0.00000 0.00000 0.53746 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.22594
|
|
9 7PX 0.00000 0.56664 -5.89666 0.00000 0.00000
|
|
10 7PY 0.56664 0.00000 0.00000 -5.89666 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.10700
|
|
12 8PX 0.00000 -0.78797 -4.82422 0.00000 0.00000
|
|
13 8PY -0.78797 0.00000 0.00000 -4.82422 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15969
|
|
15 9PX 0.00000 -0.00324 -0.61336 0.00000 0.00000
|
|
16 9PY -0.00324 0.00000 0.00000 -0.61336 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.13390
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.28899
|
|
19 10D+1 0.00000 -0.35930 0.83822 0.00000 0.00000
|
|
20 10D-1 -0.35930 0.00000 0.00000 0.83822 0.00000
|
|
21 10D+2 -0.54083 0.00000 0.00000 1.01147 0.00000
|
|
22 10D-2 0.00000 -0.54083 1.01147 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.73929
|
|
24 11D+1 0.00000 0.27638 1.50967 0.00000 0.00000
|
|
25 11D-1 0.27638 0.00000 0.00000 1.50967 0.00000
|
|
26 11D+2 3.37537 0.00000 0.00000 1.63166 0.00000
|
|
27 11D-2 0.00000 3.37537 1.63166 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.18597
|
|
29 12D+1 0.00000 0.16060 0.79031 0.00000 0.00000
|
|
30 12D-1 0.16060 0.00000 0.00000 0.79031 0.00000
|
|
31 12D+2 1.12929 0.00000 0.00000 0.48737 0.00000
|
|
32 12D-2 0.00000 1.12929 0.48737 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.49537
|
|
34 13F+1 0.00000 0.17287 0.09422 0.00000 0.00000
|
|
35 13F-1 0.17287 0.00000 0.00000 0.09422 0.00000
|
|
36 13F+2 -1.05838 0.00000 0.00000 -0.84387 0.00000
|
|
37 13F-2 0.00000 -1.05838 -0.84387 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.69024
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.33885
|
|
41 14F+1 0.00000 0.11371 -0.01813 0.00000 0.00000
|
|
42 14F-1 0.11371 0.00000 0.00000 -0.01813 0.00000
|
|
43 14F+2 -0.99681 0.00000 0.00000 0.22171 0.00000
|
|
44 14F-2 0.00000 -0.99681 0.22171 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.43904
|
|
47 2 H 1S 1.42272 0.00000 0.00000 0.28030 -0.02607
|
|
48 2S 1.20318 0.00000 0.00000 8.13795 -3.78495
|
|
49 3S 0.32729 0.00000 0.00000 4.11903 -1.54350
|
|
50 4S -0.01686 0.00000 0.00000 0.43822 -0.09173
|
|
51 5PX 0.00000 -0.56410 -0.08803 0.00000 0.00000
|
|
52 5PY -0.53080 0.00000 0.00000 -1.30734 0.57215
|
|
53 5PZ 0.22846 0.00000 0.00000 0.50666 -0.20081
|
|
54 6PX 0.00000 -1.65469 0.32078 0.00000 0.00000
|
|
55 6PY 0.91180 0.00000 0.00000 -3.63435 2.61613
|
|
56 6PZ -0.07714 0.00000 0.00000 1.62835 -1.27087
|
|
57 7PX 0.00000 -0.34386 0.11167 0.00000 0.00000
|
|
58 7PY 0.17590 0.00000 0.00000 -1.06290 0.90298
|
|
59 7PZ 0.03953 0.00000 0.00000 0.47450 -0.48853
|
|
60 8D 0 0.31720 0.00000 0.00000 -0.37912 0.20630
|
|
61 8D+1 0.00000 -0.21865 -0.00295 0.00000 0.00000
|
|
62 8D-1 0.26962 0.00000 0.00000 -0.75215 0.50449
|
|
63 8D+2 0.34147 0.00000 0.00000 -0.95070 0.57662
|
|
64 8D-2 0.00000 0.88830 0.05099 0.00000 0.00000
|
|
65 9D 0 0.16647 0.00000 0.00000 -0.10042 0.11666
|
|
66 9D+1 0.00000 -0.22781 -0.11258 0.00000 0.00000
|
|
67 9D-1 0.19266 0.00000 0.00000 -0.33098 0.56578
|
|
68 9D+2 0.20933 0.00000 0.00000 -0.29442 0.51552
|
|
69 9D-2 0.00000 0.28964 -0.01949 0.00000 0.00000
|
|
70 3 H 1S -0.71136 1.23211 0.24274 -0.14015 -0.02607
|
|
71 2S -0.60159 1.04199 7.04767 -4.06897 -3.78495
|
|
72 3S -0.16364 0.28344 3.56719 -2.05952 -1.54350
|
|
73 4S 0.00843 -0.01460 0.37951 -0.21911 -0.09173
|
|
74 5PX -0.01442 -0.53913 -1.00252 0.52798 0.49550
|
|
75 5PY -0.55577 -0.01442 0.52798 -0.39286 -0.28608
|
|
76 5PZ -0.11423 0.19785 0.43878 -0.25333 -0.20081
|
|
77 6PX -1.11133 0.27018 -2.64557 1.71262 2.26564
|
|
78 6PY -1.01307 -1.11133 1.71262 -0.66800 -1.30807
|
|
79 6PZ 0.03857 -0.06681 1.41019 -0.81417 -1.27087
|
|
80 7PX -0.22506 0.04596 -0.76926 0.50861 0.78200
|
|
81 7PY -0.21392 -0.22506 0.50861 -0.18197 -0.45149
|
|
82 7PZ -0.01976 0.03423 0.41093 -0.23725 -0.48853
|
|
83 8D 0 -0.15860 0.27470 -0.32833 0.18956 0.20630
|
|
84 8D+1 -0.21143 0.14755 -0.56485 0.32441 0.43690
|
|
85 8D-1 -0.09658 -0.21143 0.32441 -0.19025 -0.25224
|
|
86 8D+2 0.75159 0.23679 0.43374 -0.19943 -0.28831
|
|
87 8D-2 0.23679 0.47818 -0.70028 0.43374 0.49936
|
|
88 9D 0 -0.08323 0.14416 -0.08697 0.05021 0.11666
|
|
89 9D+1 -0.18207 0.08754 -0.27638 0.09457 0.48998
|
|
90 9D-1 -0.12269 -0.18207 0.09457 -0.16718 -0.28289
|
|
91 9D+2 0.26957 0.03478 0.11905 -0.08822 -0.25776
|
|
92 9D-2 0.03478 0.22941 -0.22569 0.11905 0.44645
|
|
93 4 H 1S -0.71136 -1.23211 -0.24274 -0.14015 -0.02607
|
|
94 2S -0.60159 -1.04199 -7.04767 -4.06897 -3.78495
|
|
95 3S -0.16364 -0.28344 -3.56719 -2.05952 -1.54350
|
|
96 4S 0.00843 0.01460 -0.37951 -0.21911 -0.09173
|
|
97 5PX 0.01442 -0.53913 -1.00252 -0.52798 -0.49550
|
|
98 5PY -0.55577 0.01442 -0.52798 -0.39286 -0.28608
|
|
99 5PZ -0.11423 -0.19785 -0.43878 -0.25333 -0.20081
|
|
100 6PX 1.11133 0.27018 -2.64557 -1.71262 -2.26564
|
|
101 6PY -1.01307 1.11133 -1.71262 -0.66800 -1.30807
|
|
102 6PZ 0.03857 0.06681 -1.41019 -0.81417 -1.27087
|
|
103 7PX 0.22506 0.04596 -0.76926 -0.50861 -0.78200
|
|
104 7PY -0.21392 0.22506 -0.50861 -0.18197 -0.45149
|
|
105 7PZ -0.01976 -0.03423 -0.41093 -0.23725 -0.48853
|
|
106 8D 0 -0.15860 -0.27470 0.32833 0.18956 0.20630
|
|
107 8D+1 0.21143 0.14755 -0.56485 -0.32441 -0.43690
|
|
108 8D-1 -0.09658 0.21143 -0.32441 -0.19025 -0.25224
|
|
109 8D+2 0.75159 -0.23679 -0.43374 -0.19943 -0.28831
|
|
110 8D-2 -0.23679 0.47818 -0.70028 -0.43374 -0.49936
|
|
111 9D 0 -0.08323 -0.14416 0.08697 0.05021 0.11666
|
|
112 9D+1 0.18207 0.08754 -0.27638 -0.09457 -0.48998
|
|
113 9D-1 -0.12269 0.18207 -0.09457 -0.16718 -0.28289
|
|
114 9D+2 0.26957 -0.03478 -0.11905 -0.08822 -0.25776
|
|
115 9D-2 -0.03478 0.22941 -0.22569 -0.11905 -0.44645
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99469
|
|
2 2S -0.10291 0.23499
|
|
3 3S 0.01771 0.05840 0.01650
|
|
4 4S -0.06983 0.17682 0.04501 0.16878
|
|
5 5S -0.00993 0.02624 0.00686 0.03293 0.00780
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01193 0.02939 0.00847 0.07769 0.02381
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00988 0.03312 0.00989 0.09673 0.03021
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01270 0.03748 0.01046 0.07653 0.02203
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00200 0.00547 0.00150 0.01002 0.00279
|
|
18 10D 0 0.00066 -0.00212 -0.00055 -0.00227 -0.00048
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00244 -0.00555 -0.00143 -0.00652 -0.00149
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6PX -0.00003 0.00035 0.00015 0.00006 0.00059
|
|
101 6PY -0.00002 0.00015 0.00018 0.00004 0.00019
|
|
102 6PZ -0.00013 0.00011 0.00006 0.00025 0.00000
|
|
103 7PX 0.00007 -0.00018 -0.00013 -0.00013 -0.00017
|
|
104 7PY 0.00004 -0.00013 -0.00003 -0.00007 -0.00016
|
|
105 7PZ -0.00004 -0.00014 -0.00008 0.00008 -0.00030
|
|
106 8D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00007
|
|
107 8D+1 -0.00003 0.00006 0.00003 0.00005 0.00006
|
|
108 8D-1 -0.00001 0.00003 0.00002 0.00003 0.00003
|
|
109 8D+2 -0.00001 0.00005 0.00001 0.00002 0.00007
|
|
110 8D-2 -0.00001 0.00007 0.00005 0.00003 0.00009
|
|
111 9D 0 -0.00002 0.00002 0.00001 0.00003 0.00000
|
|
112 9D+1 -0.00002 -0.00002 -0.00001 0.00003 -0.00005
|
|
113 9D-1 -0.00001 -0.00001 -0.00001 0.00002 -0.00003
|
|
114 9D+2 0.00000 -0.00002 -0.00003 -0.00001 -0.00002
|
|
115 9D-2 0.00001 -0.00005 -0.00002 -0.00001 -0.00007
|
|
101 102 103 104 105
|
|
101 6PY 0.00037
|
|
102 6PZ 0.00000 0.00062
|
|
103 7PX -0.00016 -0.00021 0.00019
|
|
104 7PY 0.00002 -0.00012 0.00008 0.00009
|
|
105 7PZ -0.00017 0.00029 0.00003 0.00001 0.00031
|
|
106 8D 0 -0.00004 0.00002 0.00002 0.00001 0.00005
|
|
107 8D+1 0.00003 0.00010 -0.00006 -0.00004 0.00001
|
|
108 8D-1 0.00003 0.00006 -0.00004 -0.00002 0.00001
|
|
109 8D+2 0.00001 0.00002 -0.00002 -0.00003 -0.00003
|
|
110 8D-2 0.00007 0.00003 -0.00006 -0.00002 -0.00004
|
|
111 9D 0 0.00000 0.00007 -0.00003 -0.00002 0.00003
|
|
112 9D+1 -0.00003 0.00011 -0.00001 0.00000 0.00009
|
|
113 9D-1 -0.00002 0.00006 0.00000 0.00000 0.00005
|
|
114 9D+2 -0.00005 0.00000 0.00003 0.00000 0.00002
|
|
115 9D-2 -0.00002 0.00000 0.00003 0.00003 0.00004
|
|
106 107 108 109 110
|
|
106 8D 0 0.00001
|
|
107 8D+1 0.00000 0.00002
|
|
108 8D-1 0.00000 0.00001 0.00001
|
|
109 8D+2 -0.00001 0.00001 0.00000 0.00001
|
|
110 8D-2 -0.00001 0.00002 0.00001 0.00001 0.00002
|
|
111 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
112 9D+1 0.00001 0.00001 0.00001 0.00000 -0.00001
|
|
113 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
115 9D-2 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00001
|
|
112 9D+1 0.00001 0.00003
|
|
113 9D-1 0.00001 0.00002 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00001
|
|
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99469
|
|
2 2S -0.10291 0.23499
|
|
3 3S 0.01771 0.05840 0.01650
|
|
4 4S -0.06983 0.17682 0.04501 0.16878
|
|
5 5S -0.00993 0.02624 0.00686 0.03293 0.00780
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01193 0.02939 0.00847 0.07769 0.02381
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00988 0.03312 0.00989 0.09673 0.03021
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01270 0.03748 0.01046 0.07653 0.02203
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00200 0.00547 0.00150 0.01002 0.00279
|
|
18 10D 0 0.00066 -0.00212 -0.00055 -0.00227 -0.00048
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00244 -0.00555 -0.00143 -0.00652 -0.00149
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00048 -0.00124 -0.00035 -0.00299 -0.00090
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00014 0.00088 0.00022 -0.00001 -0.00015
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00023 -0.00153 -0.00040 -0.00101 -0.00012
|
|
40 14F 0 -0.00078 0.00097 0.00023 0.00078 0.00013
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00099 -0.00115 -0.00027 -0.00120 -0.00025
|
|
47 2 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
|
|
48 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
|
|
49 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
|
|
50 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00173 -0.00368 -0.00088 -0.00113 0.00019
|
|
53 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.00045 0.00062 0.00021 0.00385 0.00132
|
|
56 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00143 0.00375 0.00094 0.00262 0.00035
|
|
59 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
|
|
60 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00058 -0.00073 -0.00017 -0.00076 -0.00016
|
|
63 8D+2 0.00042 -0.00032 -0.00006 0.00024 0.00014
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.00024 0.00045 0.00009 -0.00077 -0.00036
|
|
68 9D+2 -0.00045 0.00081 0.00019 0.00017 -0.00007
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
|
|
71 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
|
|
72 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
|
|
73 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
|
|
74 5PX 0.00150 -0.00319 -0.00076 -0.00098 0.00017
|
|
75 5PY -0.00087 0.00184 0.00044 0.00057 -0.00010
|
|
76 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
|
|
77 6PX -0.00039 0.00054 0.00019 0.00333 0.00114
|
|
78 6PY 0.00023 -0.00031 -0.00011 -0.00192 -0.00066
|
|
79 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
|
|
80 7PX -0.00124 0.00324 0.00081 0.00227 0.00030
|
|
81 7PY 0.00072 -0.00187 -0.00047 -0.00131 -0.00017
|
|
82 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
|
|
83 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
|
|
84 8D+1 0.00050 -0.00063 -0.00015 -0.00066 -0.00014
|
|
85 8D-1 -0.00029 0.00037 0.00009 0.00038 0.00008
|
|
86 8D+2 -0.00021 0.00016 0.00003 -0.00012 -0.00007
|
|
87 8D-2 0.00036 -0.00028 -0.00005 0.00021 0.00012
|
|
88 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
|
|
89 9D+1 -0.00021 0.00039 0.00008 -0.00067 -0.00031
|
|
90 9D-1 0.00012 -0.00023 -0.00004 0.00039 0.00018
|
|
91 9D+2 0.00023 -0.00041 -0.00009 -0.00009 0.00004
|
|
92 9D-2 -0.00039 0.00071 0.00016 0.00015 -0.00006
|
|
93 4 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
|
|
94 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
|
|
95 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
|
|
96 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
|
|
97 5PX -0.00150 0.00319 0.00076 0.00098 -0.00017
|
|
98 5PY -0.00087 0.00184 0.00044 0.00057 -0.00010
|
|
99 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
|
|
100 6PX 0.00039 -0.00054 -0.00019 -0.00333 -0.00114
|
|
101 6PY 0.00023 -0.00031 -0.00011 -0.00192 -0.00066
|
|
102 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
|
|
103 7PX 0.00124 -0.00324 -0.00081 -0.00227 -0.00030
|
|
104 7PY 0.00072 -0.00187 -0.00047 -0.00131 -0.00017
|
|
105 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
|
|
106 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
|
|
107 8D+1 -0.00050 0.00063 0.00015 0.00066 0.00014
|
|
108 8D-1 -0.00029 0.00037 0.00009 0.00038 0.00008
|
|
109 8D+2 -0.00021 0.00016 0.00003 -0.00012 -0.00007
|
|
110 8D-2 -0.00036 0.00028 0.00005 -0.00021 -0.00012
|
|
111 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
|
|
112 9D+1 0.00021 -0.00039 -0.00008 0.00067 0.00031
|
|
113 9D-1 0.00012 -0.00023 -0.00004 0.00039 0.00018
|
|
114 9D+2 0.00023 -0.00041 -0.00009 -0.00009 0.00004
|
|
115 9D-2 0.00039 -0.00071 -0.00016 -0.00015 0.00006
|
|
6 7 8 9 10
|
|
6 6PX 0.06439
|
|
7 6PY 0.00000 0.06439
|
|
8 6PZ 0.00000 0.00000 0.09026
|
|
9 7PX 0.07802 0.00000 0.00000 0.09452
|
|
10 7PY 0.00000 0.07802 0.00000 0.00000 0.09452
|
|
11 7PZ 0.00000 0.00000 0.11598 0.00000 0.00000
|
|
12 8PX 0.04292 0.00000 0.00000 0.05200 0.00000
|
|
13 8PY 0.00000 0.04292 0.00000 0.00000 0.05200
|
|
14 8PZ 0.00000 0.00000 0.07994 0.00000 0.00000
|
|
15 9PX 0.00204 0.00000 0.00000 0.00247 0.00000
|
|
16 9PY 0.00000 0.00204 0.00000 0.00000 0.00247
|
|
17 9PZ 0.00000 0.00000 0.00987 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00131 0.00000 0.00000
|
|
19 10D+1 -0.00299 0.00000 0.00000 -0.00363 0.00000
|
|
20 10D-1 0.00000 -0.00299 0.00000 0.00000 -0.00363
|
|
21 10D+2 0.00000 -0.00227 0.00000 0.00000 -0.00275
|
|
22 10D-2 -0.00227 0.00000 0.00000 -0.00275 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00436 0.00000 0.00000
|
|
24 11D+1 -0.00576 0.00000 0.00000 -0.00698 0.00000
|
|
25 11D-1 0.00000 -0.00576 0.00000 0.00000 -0.00698
|
|
26 11D+2 0.00000 -0.00312 0.00000 0.00000 -0.00378
|
|
27 11D-2 -0.00312 0.00000 0.00000 -0.00378 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00336 0.00000 0.00000
|
|
29 12D+1 -0.00184 0.00000 0.00000 -0.00223 0.00000
|
|
30 12D-1 0.00000 -0.00184 0.00000 0.00000 -0.00223
|
|
31 12D+2 0.00000 -0.00127 0.00000 0.00000 -0.00154
|
|
32 12D-2 -0.00127 0.00000 0.00000 -0.00154 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
34 13F+1 -0.00038 0.00000 0.00000 -0.00046 0.00000
|
|
35 13F-1 0.00000 -0.00038 0.00000 0.00000 -0.00046
|
|
36 13F+2 0.00000 -0.00008 0.00000 0.00000 -0.00010
|
|
37 13F-2 -0.00008 0.00000 0.00000 -0.00010 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
41 14F+1 0.00027 0.00000 0.00000 0.00033 0.00000
|
|
42 14F-1 0.00000 0.00027 0.00000 0.00000 0.00033
|
|
43 14F+2 0.00000 0.00097 0.00000 0.00000 0.00117
|
|
44 14F-2 0.00097 0.00000 0.00000 0.00117 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.04160 -0.01650 0.00000 0.05040
|
|
48 2S 0.00000 0.06355 -0.03293 0.00000 0.07700
|
|
49 3S 0.00000 0.01246 -0.01557 0.00000 0.01509
|
|
50 4S 0.00000 -0.00112 -0.00088 0.00000 -0.00136
|
|
51 5PX 0.00149 0.00000 0.00000 0.00180 0.00000
|
|
52 5PY 0.00000 -0.00370 0.00210 0.00000 -0.00448
|
|
53 5PZ 0.00000 0.00213 0.00171 0.00000 0.00258
|
|
54 6PX 0.00409 0.00000 0.00000 0.00495 0.00000
|
|
55 6PY 0.00000 -0.00494 0.00535 0.00000 -0.00599
|
|
56 6PZ 0.00000 0.00421 0.00557 0.00000 0.00510
|
|
57 7PX 0.00174 0.00000 0.00000 0.00210 0.00000
|
|
58 7PY 0.00000 0.00333 0.00016 0.00000 0.00403
|
|
59 7PZ 0.00000 -0.00038 0.00523 0.00000 -0.00045
|
|
60 8D 0 0.00000 -0.00039 0.00081 0.00000 -0.00047
|
|
61 8D+1 0.00021 0.00000 0.00000 0.00026 0.00000
|
|
62 8D-1 0.00000 -0.00131 -0.00042 0.00000 -0.00158
|
|
63 8D+2 0.00000 -0.00120 0.00072 0.00000 -0.00145
|
|
64 8D-2 -0.00054 0.00000 0.00000 -0.00066 0.00000
|
|
65 9D 0 0.00000 0.00044 0.00065 0.00000 0.00054
|
|
66 9D+1 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
67 9D-1 0.00000 -0.00045 -0.00168 0.00000 -0.00055
|
|
68 9D+2 0.00000 0.00056 -0.00058 0.00000 0.00068
|
|
69 9D-2 -0.00070 0.00000 0.00000 -0.00085 0.00000
|
|
70 3 H 1S 0.03603 -0.02080 -0.01650 0.04365 -0.02520
|
|
71 2S 0.05504 -0.03178 -0.03293 0.06668 -0.03850
|
|
72 3S 0.01079 -0.00623 -0.01557 0.01307 -0.00755
|
|
73 4S -0.00097 0.00056 -0.00088 -0.00118 0.00068
|
|
74 5PX -0.00240 0.00225 0.00182 -0.00291 0.00272
|
|
75 5PY 0.00225 0.00019 -0.00105 0.00272 0.00023
|
|
76 5PZ 0.00185 -0.00107 0.00171 0.00224 -0.00129
|
|
77 6PX -0.00269 0.00391 0.00463 -0.00325 0.00474
|
|
78 6PY 0.00391 0.00183 -0.00267 0.00474 0.00222
|
|
79 6PZ 0.00365 -0.00210 0.00557 0.00442 -0.00255
|
|
80 7PX 0.00293 -0.00069 0.00014 0.00355 -0.00083
|
|
81 7PY -0.00069 0.00213 -0.00008 -0.00083 0.00259
|
|
82 7PZ -0.00033 0.00019 0.00523 -0.00039 0.00023
|
|
83 8D 0 -0.00034 0.00020 0.00081 -0.00041 0.00024
|
|
84 8D+1 -0.00093 0.00066 -0.00036 -0.00112 0.00080
|
|
85 8D-1 0.00066 -0.00017 0.00021 0.00080 -0.00020
|
|
86 8D+2 0.00028 -0.00071 -0.00036 0.00034 -0.00086
|
|
87 8D-2 -0.00104 0.00028 0.00062 -0.00125 0.00034
|
|
88 9D 0 0.00038 -0.00022 0.00065 0.00046 -0.00027
|
|
89 9D+1 -0.00034 0.00019 -0.00146 -0.00042 0.00023
|
|
90 9D-1 0.00019 -0.00012 0.00084 0.00023 -0.00015
|
|
91 9D+2 -0.00055 -0.00039 0.00029 -0.00066 -0.00047
|
|
92 9D-2 0.00025 -0.00055 -0.00050 0.00030 -0.00066
|
|
93 4 H 1S -0.03603 -0.02080 -0.01650 -0.04365 -0.02520
|
|
94 2S -0.05504 -0.03178 -0.03293 -0.06668 -0.03850
|
|
95 3S -0.01079 -0.00623 -0.01557 -0.01307 -0.00755
|
|
96 4S 0.00097 0.00056 -0.00088 0.00118 0.00068
|
|
97 5PX -0.00240 -0.00225 -0.00182 -0.00291 -0.00272
|
|
98 5PY -0.00225 0.00019 -0.00105 -0.00272 0.00023
|
|
99 5PZ -0.00185 -0.00107 0.00171 -0.00224 -0.00129
|
|
100 6PX -0.00269 -0.00391 -0.00463 -0.00325 -0.00474
|
|
101 6PY -0.00391 0.00183 -0.00267 -0.00474 0.00222
|
|
102 6PZ -0.00365 -0.00210 0.00557 -0.00442 -0.00255
|
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|
|
103 7PX 0.00002 0.00000 -0.00001 -0.00003 0.00002
|
|
104 7PY 0.00008 0.00001 0.00000 0.00002 0.00000
|
|
105 7PZ 0.00001 0.00031 0.00005 -0.00002 0.00001
|
|
106 8D 0 0.00000 0.00005 0.00001 -0.00001 0.00000
|
|
107 8D+1 -0.00002 0.00002 0.00001 0.00000 -0.00001
|
|
108 8D-1 0.00000 0.00001 0.00000 0.00001 -0.00001
|
|
109 8D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 -0.00003 0.00000 0.00001 -0.00001
|
|
111 9D 0 -0.00001 0.00004 0.00001 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00009 0.00001 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00005 0.00001 0.00000 0.00000
|
|
114 9D+2 -0.00001 0.00002 0.00000 -0.00001 0.00001
|
|
115 9D-2 0.00002 0.00003 0.00001 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00001
|
|
87 8D-2 -0.00001 0.00002
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 -0.00001 -0.00001 0.00003
|
|
90 9D-1 0.00000 0.00000 0.00001 -0.00002 0.00001
|
|
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
93 4 H 1S 0.00018 0.00029 -0.00016 0.00054 -0.00030
|
|
94 2S 0.00027 0.00045 -0.00037 0.00085 -0.00048
|
|
95 3S 0.00007 0.00006 -0.00018 0.00026 -0.00015
|
|
96 4S 0.00000 -0.00002 -0.00001 0.00001 0.00000
|
|
97 5PX 0.00003 0.00001 -0.00001 0.00005 -0.00003
|
|
98 5PY -0.00001 0.00003 -0.00002 0.00004 -0.00002
|
|
99 5PZ 0.00000 0.00003 0.00001 -0.00001 0.00001
|
|
100 6PX 0.00005 -0.00001 -0.00003 0.00008 -0.00005
|
|
101 6PY -0.00003 0.00005 -0.00005 0.00007 -0.00004
|
|
102 6PZ -0.00001 0.00009 0.00003 -0.00007 0.00004
|
|
103 7PX 0.00000 -0.00004 0.00001 -0.00002 0.00001
|
|
104 7PY -0.00002 0.00000 -0.00001 0.00000 0.00000
|
|
105 7PZ -0.00002 0.00003 0.00004 -0.00009 0.00005
|
|
106 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
107 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
110 8D-2 0.00000 0.00001 -0.00001 0.00002 -0.00001
|
|
111 9D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
112 9D+1 -0.00001 0.00002 0.00001 -0.00003 0.00001
|
|
113 9D-1 0.00000 0.00001 0.00000 -0.00001 0.00001
|
|
114 9D+2 0.00000 -0.00001 0.00001 -0.00001 0.00001
|
|
115 9D-2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
91 92 93 94 95
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00001
|
|
93 4 H 1S 0.00029 0.00028 0.03625
|
|
94 2S 0.00048 0.00036 0.05232 0.07906
|
|
95 3S 0.00010 0.00007 0.00949 0.01682 0.00541
|
|
96 4S -0.00001 0.00000 -0.00074 -0.00093 -0.00003
|
|
97 5PX 0.00002 0.00003 0.00304 0.00435 0.00079
|
|
98 5PY 0.00001 0.00000 0.00175 0.00251 0.00046
|
|
99 5PZ 0.00002 0.00000 0.00142 0.00178 0.00004
|
|
100 6PX 0.00003 0.00005 0.00377 0.00605 0.00159
|
|
101 6PY 0.00001 -0.00001 0.00218 0.00349 0.00092
|
|
102 6PZ 0.00006 -0.00002 0.00184 0.00224 -0.00018
|
|
103 7PX -0.00002 -0.00001 -0.00237 -0.00323 -0.00041
|
|
104 7PY -0.00001 -0.00002 -0.00137 -0.00187 -0.00024
|
|
105 7PZ 0.00002 -0.00003 -0.00139 -0.00244 -0.00093
|
|
106 8D 0 0.00000 -0.00001 -0.00042 -0.00070 -0.00021
|
|
107 8D+1 0.00001 0.00000 0.00075 0.00105 0.00014
|
|
108 8D-1 0.00001 0.00000 0.00043 0.00061 0.00008
|
|
109 8D+2 0.00000 0.00001 0.00050 0.00076 0.00017
|
|
110 8D-2 0.00001 0.00000 0.00087 0.00132 0.00029
|
|
111 9D 0 0.00001 0.00000 0.00027 0.00028 -0.00005
|
|
112 9D+1 0.00001 -0.00001 -0.00016 -0.00026 -0.00014
|
|
113 9D-1 0.00001 -0.00001 -0.00009 -0.00015 -0.00008
|
|
114 9D+2 0.00000 0.00000 -0.00032 -0.00045 -0.00009
|
|
115 9D-2 0.00000 -0.00001 -0.00055 -0.00078 -0.00015
|
|
96 97 98 99 100
|
|
96 4S 0.00003
|
|
97 5PX -0.00006 0.00027
|
|
98 5PY -0.00003 0.00013 0.00011
|
|
99 5PZ -0.00006 0.00011 0.00006 0.00012
|
|
100 6PX -0.00003 0.00035 0.00015 0.00006 0.00059
|
|
101 6PY -0.00002 0.00015 0.00018 0.00004 0.00019
|
|
102 6PZ -0.00013 0.00011 0.00006 0.00025 0.00000
|
|
103 7PX 0.00007 -0.00018 -0.00013 -0.00013 -0.00017
|
|
104 7PY 0.00004 -0.00013 -0.00003 -0.00007 -0.00016
|
|
105 7PZ -0.00004 -0.00014 -0.00008 0.00008 -0.00030
|
|
106 8D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00007
|
|
107 8D+1 -0.00003 0.00006 0.00003 0.00005 0.00006
|
|
108 8D-1 -0.00001 0.00003 0.00002 0.00003 0.00003
|
|
109 8D+2 -0.00001 0.00005 0.00001 0.00002 0.00007
|
|
110 8D-2 -0.00001 0.00007 0.00005 0.00003 0.00009
|
|
111 9D 0 -0.00002 0.00002 0.00001 0.00003 0.00000
|
|
112 9D+1 -0.00002 -0.00002 -0.00001 0.00003 -0.00005
|
|
113 9D-1 -0.00001 -0.00001 -0.00001 0.00002 -0.00003
|
|
114 9D+2 0.00000 -0.00002 -0.00003 -0.00001 -0.00002
|
|
115 9D-2 0.00001 -0.00005 -0.00002 -0.00001 -0.00007
|
|
101 102 103 104 105
|
|
101 6PY 0.00037
|
|
102 6PZ 0.00000 0.00062
|
|
103 7PX -0.00016 -0.00021 0.00019
|
|
104 7PY 0.00002 -0.00012 0.00008 0.00009
|
|
105 7PZ -0.00017 0.00029 0.00003 0.00001 0.00031
|
|
106 8D 0 -0.00004 0.00002 0.00002 0.00001 0.00005
|
|
107 8D+1 0.00003 0.00010 -0.00006 -0.00004 0.00001
|
|
108 8D-1 0.00003 0.00006 -0.00004 -0.00002 0.00001
|
|
109 8D+2 0.00001 0.00002 -0.00002 -0.00003 -0.00003
|
|
110 8D-2 0.00007 0.00003 -0.00006 -0.00002 -0.00004
|
|
111 9D 0 0.00000 0.00007 -0.00003 -0.00002 0.00003
|
|
112 9D+1 -0.00003 0.00011 -0.00001 0.00000 0.00009
|
|
113 9D-1 -0.00002 0.00006 0.00000 0.00000 0.00005
|
|
114 9D+2 -0.00005 0.00000 0.00003 0.00000 0.00002
|
|
115 9D-2 -0.00002 0.00000 0.00003 0.00003 0.00004
|
|
106 107 108 109 110
|
|
106 8D 0 0.00001
|
|
107 8D+1 0.00000 0.00002
|
|
108 8D-1 0.00000 0.00001 0.00001
|
|
109 8D+2 -0.00001 0.00001 0.00000 0.00001
|
|
110 8D-2 -0.00001 0.00002 0.00001 0.00001 0.00002
|
|
111 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
112 9D+1 0.00001 0.00001 0.00001 0.00000 -0.00001
|
|
113 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
115 9D-2 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00001
|
|
112 9D+1 0.00001 0.00003
|
|
113 9D-1 0.00001 0.00002 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00001
|
|
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.98937
|
|
2 2S -0.02112 0.46997
|
|
3 3S 0.01856 0.08858 0.03301
|
|
4 4S -0.02059 0.29415 0.04753 0.33756
|
|
5 5S -0.00129 0.02526 0.00352 0.05240 0.01559
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00029 0.01499 0.00144 0.00659 -0.00052
|
|
48 2S -0.00112 0.01934 0.00257 -0.00898 -0.00617
|
|
49 3S 0.00065 -0.01294 -0.00189 -0.02825 -0.00786
|
|
50 4S 0.00003 -0.00068 -0.00009 -0.00142 -0.00052
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00009 0.00177 0.00029 0.00030 -0.00001
|
|
53 5PZ -0.00002 0.00055 0.00010 0.00033 0.00002
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00012 -0.00068 -0.00019 -0.00304 -0.00034
|
|
56 6PZ -0.00011 0.00123 0.00028 0.00182 0.00017
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00022 -0.00336 -0.00052 -0.00280 -0.00023
|
|
59 7PZ -0.00002 0.00021 0.00005 0.00171 0.00037
|
|
60 8D 0 0.00000 -0.00002 -0.00001 -0.00002 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.00008 0.00021 0.00007 0.00006 0.00000
|
|
63 8D+2 -0.00007 0.00011 0.00003 -0.00002 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00003 -0.00020 -0.00005 -0.00013 -0.00001
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00005 -0.00026 -0.00005 0.00024 0.00002
|
|
68 9D+2 0.00010 -0.00054 -0.00012 -0.00006 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.00029 0.01499 0.00144 0.00659 -0.00052
|
|
71 2S -0.00112 0.01934 0.00257 -0.00898 -0.00617
|
|
72 3S 0.00065 -0.01294 -0.00189 -0.02825 -0.00786
|
|
73 4S 0.00003 -0.00068 -0.00009 -0.00142 -0.00052
|
|
74 5PX -0.00007 0.00133 0.00022 0.00022 -0.00001
|
|
75 5PY -0.00002 0.00044 0.00007 0.00007 0.00000
|
|
76 5PZ -0.00002 0.00055 0.00010 0.00033 0.00002
|
|
77 6PX 0.00009 -0.00051 -0.00014 -0.00228 -0.00026
|
|
78 6PY 0.00003 -0.00017 -0.00005 -0.00076 -0.00009
|
|
79 6PZ -0.00011 0.00123 0.00028 0.00182 0.00017
|
|
80 7PX 0.00016 -0.00252 -0.00039 -0.00210 -0.00017
|
|
81 7PY 0.00005 -0.00084 -0.00013 -0.00070 -0.00006
|
|
82 7PZ -0.00002 0.00021 0.00005 0.00171 0.00037
|
|
83 8D 0 0.00000 -0.00002 -0.00001 -0.00002 0.00000
|
|
84 8D+1 -0.00006 0.00016 0.00005 0.00005 0.00000
|
|
85 8D-1 -0.00002 0.00005 0.00002 0.00002 0.00000
|
|
86 8D+2 -0.00002 0.00003 0.00001 -0.00001 0.00000
|
|
87 8D-2 -0.00005 0.00008 0.00002 -0.00002 0.00000
|
|
88 9D 0 0.00003 -0.00020 -0.00005 -0.00013 -0.00001
|
|
89 9D+1 0.00003 -0.00019 -0.00004 0.00018 0.00001
|
|
90 9D-1 0.00001 -0.00006 -0.00001 0.00006 0.00000
|
|
91 9D+2 0.00002 -0.00014 -0.00003 -0.00002 0.00000
|
|
92 9D-2 0.00007 -0.00041 -0.00009 -0.00005 0.00000
|
|
93 4 H 1S -0.00029 0.01499 0.00144 0.00659 -0.00052
|
|
94 2S -0.00112 0.01934 0.00257 -0.00898 -0.00617
|
|
95 3S 0.00065 -0.01294 -0.00189 -0.02825 -0.00786
|
|
96 4S 0.00003 -0.00068 -0.00009 -0.00142 -0.00052
|
|
97 5PX -0.00007 0.00133 0.00022 0.00022 -0.00001
|
|
98 5PY -0.00002 0.00044 0.00007 0.00007 0.00000
|
|
99 5PZ -0.00002 0.00055 0.00010 0.00033 0.00002
|
|
100 6PX 0.00009 -0.00051 -0.00014 -0.00228 -0.00026
|
|
101 6PY 0.00003 -0.00017 -0.00005 -0.00076 -0.00009
|
|
102 6PZ -0.00011 0.00123 0.00028 0.00182 0.00017
|
|
103 7PX 0.00016 -0.00252 -0.00039 -0.00210 -0.00017
|
|
104 7PY 0.00005 -0.00084 -0.00013 -0.00070 -0.00006
|
|
105 7PZ -0.00002 0.00021 0.00005 0.00171 0.00037
|
|
106 8D 0 0.00000 -0.00002 -0.00001 -0.00002 0.00000
|
|
107 8D+1 -0.00006 0.00016 0.00005 0.00005 0.00000
|
|
108 8D-1 -0.00002 0.00005 0.00002 0.00002 0.00000
|
|
109 8D+2 -0.00002 0.00003 0.00001 -0.00001 0.00000
|
|
110 8D-2 -0.00005 0.00008 0.00002 -0.00002 0.00000
|
|
111 9D 0 0.00003 -0.00020 -0.00005 -0.00013 -0.00001
|
|
112 9D+1 0.00003 -0.00019 -0.00004 0.00018 0.00001
|
|
113 9D-1 0.00001 -0.00006 -0.00001 0.00006 0.00000
|
|
114 9D+2 0.00002 -0.00014 -0.00003 -0.00002 0.00000
|
|
115 9D-2 0.00007 -0.00041 -0.00009 -0.00005 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.12879
|
|
7 6PY 0.00000 0.12879
|
|
8 6PZ 0.00000 0.00000 0.18052
|
|
9 7PX 0.09510 0.00000 0.00000 0.18905
|
|
10 7PY 0.00000 0.09510 0.00000 0.00000 0.18905
|
|
11 7PZ 0.00000 0.00000 0.14137 0.00000 0.00000
|
|
12 8PX 0.01865 0.00000 0.00000 0.06941 0.00000
|
|
13 8PY 0.00000 0.01865 0.00000 0.00000 0.06941
|
|
14 8PZ 0.00000 0.00000 0.03473 0.00000 0.00000
|
|
15 9PX 0.00022 0.00000 0.00000 0.00109 0.00000
|
|
16 9PY 0.00000 0.00022 0.00000 0.00000 0.00109
|
|
17 9PZ 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 9D+2 0.00002
|
|
92 9D-2 0.00000 0.00002
|
|
93 4 H 1S 0.00017 0.00000 0.07250
|
|
94 2S 0.00038 0.00000 0.07391 0.15812
|
|
95 3S 0.00003 0.00000 0.00709 0.02654 0.01082
|
|
96 4S 0.00000 0.00000 -0.00021 -0.00069 -0.00004
|
|
97 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 4S 0.00007
|
|
97 5PX 0.00000 0.00054
|
|
98 5PY 0.00000 0.00000 0.00022
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00025
|
|
100 6PX 0.00000 0.00043 0.00000 0.00000 0.00118
|
|
101 6PY 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
103 7PX 0.00000 -0.00007 0.00000 0.00000 -0.00020
|
|
104 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6PY 0.00074
|
|
102 6PZ 0.00000 0.00124
|
|
103 7PX 0.00000 0.00000 0.00037
|
|
104 7PY 0.00002 0.00000 0.00000 0.00019
|
|
105 7PZ 0.00000 0.00035 0.00000 0.00000 0.00062
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00002
|
|
107 8D+1 0.00000 0.00005
|
|
108 8D-1 0.00000 0.00000 0.00002
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00002
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 112 113 114 115
|
|
111 9D 0 0.00002
|
|
112 9D+1 0.00000 0.00006
|
|
113 9D-1 0.00000 0.00000 0.00002
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00002
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96316 0.98158 0.98158 0.00000
|
|
2 2S 0.91606 0.45803 0.45803 0.00000
|
|
3 3S 0.19694 0.09847 0.09847 0.00000
|
|
4 4S 0.61004 0.30502 0.30502 0.00000
|
|
5 5S 0.05024 0.02512 0.02512 0.00000
|
|
6 6PX 0.29689 0.14845 0.14845 0.00000
|
|
7 6PY 0.29689 0.14845 0.14845 0.00000
|
|
8 6PZ 0.39033 0.19516 0.19516 0.00000
|
|
9 7PX 0.54633 0.27316 0.27316 0.00000
|
|
10 7PY 0.54633 0.27316 0.27316 0.00000
|
|
11 7PZ 0.70964 0.35482 0.35482 0.00000
|
|
12 8PX 0.27443 0.13721 0.13721 0.00000
|
|
13 8PY 0.27443 0.13721 0.13721 0.00000
|
|
14 8PZ 0.43880 0.21940 0.21940 0.00000
|
|
15 9PX 0.00647 0.00324 0.00324 0.00000
|
|
16 9PY 0.00647 0.00324 0.00324 0.00000
|
|
17 9PZ 0.02900 0.01450 0.01450 0.00000
|
|
18 10D 0 0.00027 0.00013 0.00013 0.00000
|
|
19 10D+1 0.00189 0.00095 0.00095 0.00000
|
|
20 10D-1 0.00189 0.00095 0.00095 0.00000
|
|
21 10D+2 0.00134 0.00067 0.00067 0.00000
|
|
22 10D-2 0.00134 0.00067 0.00067 0.00000
|
|
23 11D 0 0.00130 0.00065 0.00065 0.00000
|
|
24 11D+1 0.00865 0.00432 0.00432 0.00000
|
|
25 11D-1 0.00865 0.00432 0.00432 0.00000
|
|
26 11D+2 0.00456 0.00228 0.00228 0.00000
|
|
27 11D-2 0.00456 0.00228 0.00228 0.00000
|
|
28 12D 0 0.00024 0.00012 0.00012 0.00000
|
|
29 12D+1 0.00231 0.00116 0.00116 0.00000
|
|
30 12D-1 0.00231 0.00116 0.00116 0.00000
|
|
31 12D+2 0.00155 0.00078 0.00078 0.00000
|
|
32 12D-2 0.00155 0.00078 0.00078 0.00000
|
|
33 13F 0 0.00043 0.00022 0.00022 0.00000
|
|
34 13F+1 0.00005 0.00002 0.00002 0.00000
|
|
35 13F-1 0.00005 0.00002 0.00002 0.00000
|
|
36 13F+2 -0.00004 -0.00002 -0.00002 0.00000
|
|
37 13F-2 -0.00004 -0.00002 -0.00002 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00039 0.00019 0.00019 0.00000
|
|
40 14F 0 0.00013 0.00007 0.00007 0.00000
|
|
41 14F+1 -0.00005 -0.00003 -0.00003 0.00000
|
|
42 14F-1 -0.00005 -0.00003 -0.00003 0.00000
|
|
43 14F+2 0.00070 0.00035 0.00035 0.00000
|
|
44 14F-2 0.00070 0.00035 0.00035 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00006 0.00003 0.00003 0.00000
|
|
47 2 H 1S 0.26010 0.13005 0.13005 0.00000
|
|
48 2S 0.43039 0.21520 0.21520 0.00000
|
|
49 3S 0.02109 0.01055 0.01055 0.00000
|
|
50 4S -0.00194 -0.00097 -0.00097 0.00000
|
|
51 5PX 0.00160 0.00080 0.00080 0.00000
|
|
52 5PY 0.00893 0.00447 0.00447 0.00000
|
|
53 5PZ 0.00415 0.00208 0.00208 0.00000
|
|
54 6PX 0.01259 0.00630 0.00630 0.00000
|
|
55 6PY 0.00680 0.00340 0.00340 0.00000
|
|
56 6PZ 0.02062 0.01031 0.01031 0.00000
|
|
57 7PX 0.00639 0.00319 0.00319 0.00000
|
|
58 7PY 0.00117 0.00059 0.00059 0.00000
|
|
59 7PZ 0.01631 0.00816 0.00816 0.00000
|
|
60 8D 0 0.00071 0.00035 0.00035 0.00000
|
|
61 8D+1 0.00010 0.00005 0.00005 0.00000
|
|
62 8D-1 0.00168 0.00084 0.00084 0.00000
|
|
63 8D+2 0.00099 0.00050 0.00050 0.00000
|
|
64 8D-2 0.00086 0.00043 0.00043 0.00000
|
|
65 9D 0 0.00159 0.00079 0.00079 0.00000
|
|
66 9D+1 -0.00001 -0.00001 -0.00001 0.00000
|
|
67 9D-1 0.00408 0.00204 0.00204 0.00000
|
|
68 9D+2 -0.00036 -0.00018 -0.00018 0.00000
|
|
69 9D-2 0.00308 0.00154 0.00154 0.00000
|
|
70 3 H 1S 0.26010 0.13005 0.13005 0.00000
|
|
71 2S 0.43039 0.21520 0.21520 0.00000
|
|
72 3S 0.02109 0.01055 0.01055 0.00000
|
|
73 4S -0.00194 -0.00097 -0.00097 0.00000
|
|
74 5PX 0.00710 0.00355 0.00355 0.00000
|
|
75 5PY 0.00343 0.00172 0.00172 0.00000
|
|
76 5PZ 0.00415 0.00208 0.00208 0.00000
|
|
77 6PX 0.00824 0.00412 0.00412 0.00000
|
|
78 6PY 0.01114 0.00557 0.00557 0.00000
|
|
79 6PZ 0.02062 0.01031 0.01031 0.00000
|
|
80 7PX 0.00248 0.00124 0.00124 0.00000
|
|
81 7PY 0.00508 0.00254 0.00254 0.00000
|
|
82 7PZ 0.01631 0.00816 0.00816 0.00000
|
|
83 8D 0 0.00071 0.00035 0.00035 0.00000
|
|
84 8D+1 0.00129 0.00064 0.00064 0.00000
|
|
85 8D-1 0.00050 0.00025 0.00025 0.00000
|
|
86 8D+2 0.00089 0.00045 0.00045 0.00000
|
|
87 8D-2 0.00096 0.00048 0.00048 0.00000
|
|
88 9D 0 0.00159 0.00079 0.00079 0.00000
|
|
89 9D+1 0.00306 0.00153 0.00153 0.00000
|
|
90 9D-1 0.00101 0.00051 0.00051 0.00000
|
|
91 9D+2 0.00222 0.00111 0.00111 0.00000
|
|
92 9D-2 0.00050 0.00025 0.00025 0.00000
|
|
93 4 H 1S 0.26010 0.13005 0.13005 0.00000
|
|
94 2S 0.43039 0.21520 0.21520 0.00000
|
|
95 3S 0.02109 0.01055 0.01055 0.00000
|
|
96 4S -0.00194 -0.00097 -0.00097 0.00000
|
|
97 5PX 0.00710 0.00355 0.00355 0.00000
|
|
98 5PY 0.00343 0.00172 0.00172 0.00000
|
|
99 5PZ 0.00415 0.00208 0.00208 0.00000
|
|
100 6PX 0.00824 0.00412 0.00412 0.00000
|
|
101 6PY 0.01114 0.00557 0.00557 0.00000
|
|
102 6PZ 0.02062 0.01031 0.01031 0.00000
|
|
103 7PX 0.00248 0.00124 0.00124 0.00000
|
|
104 7PY 0.00508 0.00254 0.00254 0.00000
|
|
105 7PZ 0.01631 0.00816 0.00816 0.00000
|
|
106 8D 0 0.00071 0.00035 0.00035 0.00000
|
|
107 8D+1 0.00129 0.00064 0.00064 0.00000
|
|
108 8D-1 0.00050 0.00025 0.00025 0.00000
|
|
109 8D+2 0.00089 0.00045 0.00045 0.00000
|
|
110 8D-2 0.00096 0.00048 0.00048 0.00000
|
|
111 9D 0 0.00159 0.00079 0.00079 0.00000
|
|
112 9D+1 0.00306 0.00153 0.00153 0.00000
|
|
113 9D-1 0.00101 0.00051 0.00051 0.00000
|
|
114 9D+2 0.00222 0.00111 0.00111 0.00000
|
|
115 9D-2 0.00050 0.00025 0.00025 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 N 6.607925 0.329759 0.329759 0.329759
|
|
2 H 0.329759 0.462483 0.004345 0.004345
|
|
3 H 0.329759 0.004345 0.462483 0.004345
|
|
4 H 0.329759 0.004345 0.004345 0.462483
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 N 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.597203 0.000000
|
|
2 H 0.199068 0.000000
|
|
3 H 0.199068 0.000000
|
|
4 H 0.199068 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 26.7419
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6758 Tot= 1.6758
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.2770 YY= -6.2770 ZZ= -9.2030
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9754 YY= 0.9754 ZZ= -1.9507
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9527 ZZZ= -1.4207 XYY= 0.0000
|
|
XXY= -0.9527 XXZ= -0.9363 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.9363 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.0806 YYYY= -10.0806 ZZZZ= -12.2739 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3758 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.3602 XXZZ= -3.8460 YYZZ= -3.8460
|
|
XXYZ= 0.3758 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.190567219859D+01 E-N=-1.556231675332D+02 KE= 5.611043670088D+01
|
|
Symmetry A' KE= 5.350483280249D+01
|
|
Symmetry A" KE= 2.605603898390D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.544389 22.117671
|
|
2 (A1)--O -1.142143 1.780978
|
|
3 (E)--O -0.624708 1.302802
|
|
4 (E)--O -0.624708 1.302802
|
|
5 (A1)--O -0.433120 1.550966
|
|
6 (A1)--V 0.029347 0.076315
|
|
7 (E)--V 0.048743 0.065635
|
|
8 (E)--V 0.048743 0.065635
|
|
9 (A1)--V 0.117757 0.189683
|
|
10 (A1)--V 0.152346 0.337106
|
|
11 (E)--V 0.162512 0.202301
|
|
12 (E)--V 0.162512 0.202301
|
|
13 (E)--V 0.221100 0.382636
|
|
14 (E)--V 0.221100 0.382636
|
|
15 (E)--V 0.234622 0.257732
|
|
16 (E)--V 0.234622 0.257732
|
|
17 (A1)--V 0.253961 0.314924
|
|
18 (A2)--V 0.356250 0.368132
|
|
19 (A1)--V 0.357140 0.589945
|
|
20 (E)--V 0.370566 0.405827
|
|
21 (E)--V 0.370566 0.405827
|
|
22 (A1)--V 0.427623 0.828495
|
|
23 (E)--V 0.460400 0.861637
|
|
24 (E)--V 0.460400 0.861637
|
|
25 (E)--V 0.486446 0.633248
|
|
26 (E)--V 0.486446 0.633248
|
|
27 (A1)--V 0.566051 0.647629
|
|
28 (E)--V 0.600143 0.707266
|
|
29 (E)--V 0.600143 0.707266
|
|
30 (A1)--V 0.749291 1.158296
|
|
31 (E)--V 0.783610 1.112040
|
|
32 (E)--V 0.783610 1.112040
|
|
33 (A1)--V 0.810858 0.967673
|
|
34 (A1)--V 0.877826 1.532249
|
|
35 (A2)--V 0.903915 0.974912
|
|
36 (E)--V 0.915518 1.167869
|
|
37 (E)--V 0.915518 1.167869
|
|
38 (E)--V 0.974472 1.263608
|
|
39 (E)--V 0.974472 1.263608
|
|
40 (A1)--V 1.034375 1.551285
|
|
41 (E)--V 1.036744 1.218916
|
|
42 (E)--V 1.036744 1.218916
|
|
43 (A2)--V 1.081583 1.114811
|
|
44 (E)--V 1.102530 1.304763
|
|
45 (E)--V 1.102530 1.304763
|
|
46 (E)--V 1.143117 1.233667
|
|
47 (E)--V 1.143117 1.233667
|
|
48 (A1)--V 1.185503 1.389886
|
|
49 (E)--V 1.220108 1.331881
|
|
50 (E)--V 1.220108 1.331881
|
|
51 (A1)--V 1.327295 1.630604
|
|
52 (E)--V 1.355195 1.596188
|
|
53 (E)--V 1.355195 1.596188
|
|
54 (A1)--V 1.616200 1.977382
|
|
55 (E)--V 1.760338 2.066565
|
|
56 (E)--V 1.760338 2.066565
|
|
57 (A2)--V 1.767446 1.971333
|
|
58 (E)--V 1.861322 2.058192
|
|
59 (E)--V 1.861322 2.058192
|
|
60 (A1)--V 1.863582 2.516021
|
|
61 (A1)--V 1.999080 2.148316
|
|
62 (E)--V 2.035792 2.809885
|
|
63 (E)--V 2.035792 2.809885
|
|
64 (E)--V 2.047257 2.283686
|
|
65 (E)--V 2.047257 2.283686
|
|
66 (A1)--V 2.287498 3.364840
|
|
67 (A2)--V 2.327711 2.411176
|
|
68 (E)--V 2.372916 2.885928
|
|
69 (E)--V 2.372916 2.885928
|
|
70 (E)--V 2.437574 2.839670
|
|
71 (E)--V 2.437574 2.839670
|
|
72 (A1)--V 2.462475 3.544695
|
|
73 (A1)--V 3.362495 4.586841
|
|
74 (E)--V 3.547189 4.611015
|
|
75 (E)--V 3.547189 4.611015
|
|
76 (E)--V 3.972041 4.315834
|
|
77 (E)--V 3.972041 4.315834
|
|
78 (A1)--V 4.048625 7.033567
|
|
79 (E)--V 4.126809 4.524253
|
|
80 (E)--V 4.126809 4.524253
|
|
81 (A2)--V 4.201705 4.686870
|
|
82 (A2)--V 4.233480 4.635074
|
|
83 (E)--V 4.259677 5.129688
|
|
84 (E)--V 4.259677 5.129688
|
|
85 (A1)--V 4.300100 4.720500
|
|
86 (E)--V 4.350316 5.446458
|
|
87 (E)--V 4.350316 5.446458
|
|
88 (A1)--V 4.475178 5.037423
|
|
89 (E)--V 4.541672 6.367073
|
|
90 (E)--V 4.541672 6.367073
|
|
91 (A1)--V 4.684412 5.878160
|
|
92 (E)--V 4.724671 5.418048
|
|
93 (E)--V 4.724671 5.418048
|
|
94 (E)--V 4.944324 5.388391
|
|
95 (E)--V 4.944324 5.388391
|
|
96 (A2)--V 4.990247 5.372550
|
|
97 (E)--V 5.047110 5.879994
|
|
98 (E)--V 5.047110 5.879994
|
|
99 (A1)--V 5.097403 6.455499
|
|
100 (A1)--V 5.265715 6.629108
|
|
101 (E)--V 5.695174 7.349871
|
|
102 (E)--V 5.695174 7.349871
|
|
103 (A1)--V 5.697972 6.991755
|
|
104 (E)--V 5.879428 7.546389
|
|
105 (E)--V 5.879428 7.546389
|
|
106 (A1)--V 6.014620 8.062792
|
|
107 (E)--V 6.348290 7.104140
|
|
108 (E)--V 6.348290 7.104140
|
|
109 (A2)--V 6.363629 7.107774
|
|
110 (A1)--V 6.588138 7.785028
|
|
111 (E)--V 6.920455 8.159508
|
|
112 (E)--V 6.920455 8.159508
|
|
113 (E)--V 7.678487 9.344682
|
|
114 (E)--V 7.678487 9.344682
|
|
115 (A1)--V 17.058200 41.482175
|
|
Total kinetic energy from orbitals= 5.611043670088D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 7.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3N1\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.
|
|
01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0
|
|
1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H
|
|
F=-56.2197601\MP2=-56.460425\MP3=-56.4708477\PUHF=-56.2197601\PMP2-0=-
|
|
56.460425\MP4SDQ=-56.4722843\CCSD=-56.4721069\CCSD(T)=-56.480512\RMSD=
|
|
2.049e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
|
|
|
|
|
|
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS,
|
|
WHEN HE HAS SUFFERED LONG AND WANDERED FAR.
|
|
|
|
-- HOMER
|
|
Job cpu time: 0 days 2 hours 0 minutes 26.5 seconds.
|
|
File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:38:01 2019.
|