8694 lines
586 KiB
Plaintext
8694 lines
586 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH3SH.inp
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Output=CH3SH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189787.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189788.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=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 Tue Mar 26 17:40:21 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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S 1 CS
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H 2 SH 1 CSH
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H 1 CHA 2 HACS 3 180. 0
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X 1 1. 2 XCS 3 0. 0
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H 1 CHB 5 HALF 2 90. 0
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H 1 CHB 5 HALF 2 -90. 0
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Variables:
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CS 1.82939
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SH 1.34584
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CHA 1.0914
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CHB 1.0907
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CSH 97.10359
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HACS 106.02326
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XCS 129.48465
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HALF 55.21416
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NAtoms= 6 NQM= 6 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 5 6
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IAtWgt= 12 32 1 1 1 1
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AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.829390
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3 1 0 1.335512 0.000000 1.995822
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4 1 0 -1.048998 0.000000 -0.301256
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5 1 0 0.480253 0.895780 -0.395674
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6 1 0 0.480253 -0.895780 -0.395674
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 S 1.829390 0.000000
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3 H 2.401437 1.345843 0.000000
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4 H 1.091399 2.374879 3.310960 0.000000
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5 H 1.090698 2.446217 2.693166 1.774808 0.000000
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6 H 1.090698 2.446217 2.693166 1.774808 1.791560
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6
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6 H 0.000000
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Stoichiometry CH4S
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Framework group CS[SG(CH2S),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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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 6 0 -0.047962 1.160518 0.000000
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2 16 0 -0.047962 -0.668872 0.000000
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3 1 0 1.287550 -0.835304 0.000000
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4 1 0 -1.096960 1.461774 0.000000
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5 1 0 0.432291 1.556192 0.895780
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6 1 0 0.432291 1.556192 -0.895780
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---------------------------------------------------------------------
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Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
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Leave Link 202 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 118 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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|
Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000
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0.1871000000D+02 0.3942638716D-01
|
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0.4133000000D+01 0.2440889849D+00
|
||
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0.1200000000D+01 0.8154920089D+00
|
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|
Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000
|
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0.3827000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000
|
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|
0.1209000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000
|
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0.1097000000D+01 0.1000000000D+01
|
||
|
Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000
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0.3180000000D+00 0.1000000000D+01
|
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|
Atom C1 Shell 10 F 1 bf 24 - 30 -0.090635670085 2.193060453655 0.000000000000
|
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0.7610000000D+00 0.1000000000D+01
|
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Atom S2 Shell 11 S 11 bf 31 - 31 -0.090635670085 -1.263985693276 0.000000000000
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
|
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
|
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Atom S2 Shell 12 S 9 bf 32 - 32 -0.090635670085 -1.263985693276 0.000000000000
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0.3615000000D+04 -0.6417861173D-05
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|
0.1183000000D+04 -0.1906784738D-03
|
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|
0.4288000000D+03 -0.1488973130D-02
|
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0.1678000000D+03 -0.1015373592D-01
|
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|
0.6947000000D+02 -0.4321086128D-01
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|
0.2984000000D+02 -0.1051992395D+00
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|
0.1272000000D+02 0.3204684289D-01
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|
0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S2 Shell 13 S 8 bf 33 - 33 -0.090635670085 -1.263985693276 0.000000000000
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0.1183000000D+04 0.4301058736D-05
|
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|
0.1678000000D+03 0.2119665796D-03
|
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0.6947000000D+02 0.8527390273D-03
|
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|
0.2984000000D+02 0.4419341710D-02
|
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|
0.1272000000D+02 -0.1086181378D-02
|
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|
0.5244000000D+01 -0.7362011711D-01
|
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|
0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
|
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Atom S2 Shell 14 S 1 bf 34 - 34 -0.090635670085 -1.263985693276 0.000000000000
|
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|
0.7767000000D+00 0.1000000000D+01
|
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|
Atom S2 Shell 15 S 1 bf 35 - 35 -0.090635670085 -1.263985693276 0.000000000000
|
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|
0.1322000000D+00 0.1000000000D+01
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|
Atom S2 Shell 16 P 6 bf 36 - 38 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.5744000000D+03 0.2495012134D-02
|
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|
0.1358000000D+03 0.1985550782D-01
|
||
|
0.4319000000D+02 0.9117959218D-01
|
||
|
0.1587000000D+02 0.2622309055D+00
|
||
|
0.6208000000D+01 0.4468316811D+00
|
||
|
0.2483000000D+01 0.3655010168D+00
|
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|
Atom S2 Shell 17 P 6 bf 39 - 41 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.1358000000D+03 -0.7091748681D-05
|
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|
0.4319000000D+02 -0.1065836619D-02
|
||
|
0.1587000000D+02 -0.5910788532D-02
|
||
|
0.6208000000D+01 -0.2268816359D-01
|
||
|
0.2483000000D+01 -0.1079400613D-01
|
||
|
0.3229000000D+00 0.1005933734D+01
|
||
|
Atom S2 Shell 18 P 1 bf 42 - 44 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.8688000000D+00 0.1000000000D+01
|
||
|
Atom S2 Shell 19 P 1 bf 45 - 47 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.1098000000D+00 0.1000000000D+01
|
||
|
Atom S2 Shell 20 D 1 bf 48 - 52 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.2690000000D+00 0.1000000000D+01
|
||
|
Atom S2 Shell 21 D 1 bf 53 - 57 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.8190000000D+00 0.1000000000D+01
|
||
|
Atom S2 Shell 22 F 1 bf 58 - 64 -0.090635670085 -1.263985693276 0.000000000000
|
||
|
0.5570000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 23 S 3 bf 65 - 65 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H3 Shell 24 S 1 bf 66 - 66 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 25 S 1 bf 67 - 67 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 26 P 1 bf 68 - 70 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 27 P 1 bf 71 - 73 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 28 D 1 bf 74 - 78 2.433116402610 -1.578496271018 0.000000000000
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 29 S 3 bf 79 - 79 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H4 Shell 30 S 1 bf 80 - 80 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 31 S 1 bf 81 - 81 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 32 P 1 bf 82 - 84 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 33 P 1 bf 85 - 87 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 34 D 1 bf 88 - 92 -2.072954395657 2.762352079608 0.000000000000
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 35 S 3 bf 93 - 93 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H5 Shell 36 S 1 bf 94 - 94 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 37 S 1 bf 95 - 95 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 38 P 1 bf 96 - 98 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 39 P 1 bf 99 - 101 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 40 D 1 bf 102 - 106 0.816911367463 2.940776280946 1.692778433249
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 41 S 3 bf 107 - 107 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H6 Shell 42 S 1 bf 108 - 108 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 43 S 1 bf 109 - 109 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 44 P 1 bf 110 - 112 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 45 P 1 bf 113 - 115 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 46 D 1 bf 116 - 120 0.816911367463 2.940776280946 -1.692778433249
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
There are 88 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 46 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 77 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 43 symmetry adapted basis functions of A" symmetry.
|
||
|
120 basis functions, 214 primitive gaussians, 134 cartesian basis functions
|
||
|
13 alpha electrons 13 beta electrons
|
||
|
nuclear repulsion energy 56.0459244567 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 120 RedAO= T EigKep= 1.79D-03 NBF= 77 43
|
||
|
NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 77 43
|
||
|
Leave Link 302 at Tue Mar 26 17:40:22 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -437.525842947718
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A")
|
||
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
||
|
(A") (A") (A') (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A") (A') (A") (A') (A') (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A") (A") (A') (A') (A') (A') (A") (A") (A')
|
||
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A") (A') (A') (A") (A') (A')
|
||
|
The electronic state of the initial guess is 1-A'.
|
||
|
Leave Link 401 at Tue Mar 26 17:40:23 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 74374 IEndB= 74374 NGot= 33554432 MDV= 33514789
|
||
|
LenX= 33514789 LenY= 33496392
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
E= -437.636844254376
|
||
|
DIIS: error= 5.13D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -437.636844254376 IErMin= 1 ErrMin= 5.13D-02
|
||
|
ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-01 BMatP= 2.33D-01
|
||
|
IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.577 Goal= None Shift= 0.000
|
||
|
GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.34D-03 MaxDP=6.65D-02 OVMax= 1.30D-01
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 2.34D-03 CP: 1.00D+00
|
||
|
E= -437.733906298725 Delta-E= -0.097062044349 Rises=F Damp=F
|
||
|
DIIS: error= 1.78D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -437.733906298725 IErMin= 2 ErrMin= 1.78D-02
|
||
|
ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-02 BMatP= 2.33D-01
|
||
|
IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01
|
||
|
Coeff-Com: 0.174D+00 0.826D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.143D+00 0.857D+00
|
||
|
Gap= 0.490 Goal= None Shift= 0.000
|
||
|
RMSDP=8.31D-04 MaxDP=2.85D-02 DE=-9.71D-02 OVMax= 5.15D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 5.87D-04 CP: 1.01D+00 7.50D-01
|
||
|
E= -437.753962473054 Delta-E= -0.020056174329 Rises=F Damp=F
|
||
|
DIIS: error= 4.73D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -437.753962473054 IErMin= 3 ErrMin= 4.73D-03
|
||
|
ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.32D-02
|
||
|
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.73D-02
|
||
|
Coeff-Com: -0.182D-01 0.203D+00 0.815D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.173D-01 0.194D+00 0.824D+00
|
||
|
Gap= 0.483 Goal= None Shift= 0.000
|
||
|
RMSDP=2.36D-04 MaxDP=7.78D-03 DE=-2.01D-02 OVMax= 1.53D-02
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 1.31D-04 CP: 1.01D+00 8.21D-01 8.20D-01
|
||
|
E= -437.756193303408 Delta-E= -0.002230830354 Rises=F Damp=F
|
||
|
DIIS: error= 5.28D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -437.756193303408 IErMin= 4 ErrMin= 5.28D-04
|
||
|
ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.14D-03
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
|
||
|
Coeff-Com: -0.423D-03-0.399D-01-0.639D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.420D-03-0.397D-01-0.635D-01 0.110D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=4.40D-05 MaxDP=8.20D-04 DE=-2.23D-03 OVMax= 2.64D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 3.05D-05 CP: 1.01D+00 8.23D-01 8.55D-01 1.18D+00
|
||
|
E= -437.756240189124 Delta-E= -0.000046885716 Rises=F Damp=F
|
||
|
DIIS: error= 1.26D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -437.756240189124 IErMin= 5 ErrMin= 1.26D-04
|
||
|
ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.39D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
|
||
|
Coeff-Com: 0.796D-03-0.101D-01-0.419D-01-0.903D-01 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.795D-03-0.101D-01-0.418D-01-0.902D-01 0.114D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=1.71D-05 MaxDP=4.67D-04 DE=-4.69D-05 OVMax= 8.89D-04
|
||
|
|
||
|
Cycle 6 Pass 0 IDiag 1:
|
||
|
RMSU= 6.05D-06 CP: 1.01D+00 8.24D-01 8.60D-01 1.28D+00 1.29D+00
|
||
|
E= -437.756244221647 Delta-E= -0.000004032523 Rises=F Damp=F
|
||
|
DIIS: error= 2.39D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -437.756244221647 IErMin= 6 ErrMin= 2.39D-05
|
||
|
ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.45D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01
|
||
|
Coeff: 0.113D-03 0.173D-02 0.338D-02-0.386D-01-0.852D-01 0.112D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=4.32D-06 MaxDP=8.16D-05 DE=-4.03D-06 OVMax= 1.99D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -437.756243622605 Delta-E= 0.000000599043 Rises=F Damp=F
|
||
|
DIIS: error= 6.21D-06 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -437.756243622605 IErMin= 1 ErrMin= 6.21D-06
|
||
|
ErrMax= 6.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.05D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=4.32D-06 MaxDP=8.16D-05 DE= 5.99D-07 OVMax= 4.61D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 9.36D-07 CP: 1.00D+00
|
||
|
E= -437.756243633994 Delta-E= -0.000000011390 Rises=F Damp=F
|
||
|
DIIS: error= 2.42D-06 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -437.756243633994 IErMin= 2 ErrMin= 2.42D-06
|
||
|
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 4.05D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.415D+00 0.142D+01
|
||
|
Coeff: -0.415D+00 0.142D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=5.79D-07 MaxDP=1.25D-05 DE=-1.14D-08 OVMax= 3.34D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 1.72D-07 CP: 1.00D+00 1.59D+00
|
||
|
E= -437.756243636990 Delta-E= -0.000000002995 Rises=F Damp=F
|
||
|
DIIS: error= 8.24D-07 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -437.756243636990 IErMin= 3 ErrMin= 8.24D-07
|
||
|
ErrMax= 8.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-11 BMatP= 7.60D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.160D+00 0.123D+00 0.104D+01
|
||
|
Coeff: -0.160D+00 0.123D+00 0.104D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=1.79D-07 MaxDP=3.61D-06 DE=-3.00D-09 OVMax= 1.12D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
RMSU= 5.13D-08 CP: 1.00D+00 1.77D+00 1.21D+00
|
||
|
E= -437.756243637259 Delta-E= -0.000000000270 Rises=F Damp=F
|
||
|
DIIS: error= 1.88D-07 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -437.756243637259 IErMin= 4 ErrMin= 1.88D-07
|
||
|
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.00D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.484D-01-0.101D+00-0.146D+00 0.120D+01
|
||
|
Coeff: 0.484D-01-0.101D+00-0.146D+00 0.120D+01
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=3.33D-08 MaxDP=7.18D-07 DE=-2.70D-10 OVMax= 2.73D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
RMSU= 1.23D-08 CP: 1.00D+00 1.79D+00 1.32D+00 1.29D+00
|
||
|
E= -437.756243637266 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 7.17D-08 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -437.756243637266 IErMin= 5 ErrMin= 7.17D-08
|
||
|
ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 3.23D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00
|
||
|
Coeff: 0.140D-01-0.166D-01-0.805D-01 0.104D+00 0.980D+00
|
||
|
Gap= 0.481 Goal= None Shift= 0.000
|
||
|
RMSDP=6.72D-09 MaxDP=1.42D-07 DE=-6.48D-12 OVMax= 4.02D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -437.756243637 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.67D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.376488788218D+02 PE=-1.152263017595D+03 EE= 2.208119706787D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 17:40:37 2019, MaxMem= 33554432 cpu: 12.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 4.84D-04
|
||
|
Largest core mixing into a valence orbital is 9.41D-05
|
||
|
Largest valence mixing into a core orbital is 4.84D-04
|
||
|
Largest core mixing into a valence orbital is 9.41D-05
|
||
|
Range of M.O.s used for correlation: 7 120
|
||
|
NBasis= 120 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
||
|
NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11691385D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11691385D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4647979376D-13
|
||
|
Leave Link 801 at Tue Mar 26 17:40:39 2019, MaxMem= 33554432 cpu: 1.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 32966571
|
||
|
LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072
|
||
|
LTotAB= 2569179 MaxLAS= 5996970 LenRXY= 0
|
||
|
NonZer= 7544965 LenScr= 11796480 LnRSAI= 5996970
|
||
|
LnScr1= 9437184 LExtra= 0 Total= 32287706
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 32966571
|
||
|
LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247
|
||
|
LTotAB= 2263354 MaxLAS= 5996970 LenRXY= 0
|
||
|
NonZer= 7239140 LenScr= 11534336 LnRSAI= 5996970
|
||
|
LnScr1= 9437184 LExtra= 0 Total= 31719737
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1533888682D-01 E2= -0.3881406566D-01
|
||
|
alpha-beta T2 = 0.1005388234D+00 E2= -0.2858156859D+00
|
||
|
beta-beta T2 = 0.1533888682D-01 E2= -0.3881406566D-01
|
||
|
ANorm= 0.1063586666D+01
|
||
|
E2 = -0.3634438172D+00 EUMP2 = -0.43811968745447D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.43775624364D+03 E(PMP2)= -0.43811968745D+03
|
||
|
Leave Link 804 at Tue Mar 26 17:40:50 2019, MaxMem= 33554432 cpu: 10.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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.
|
||
|
Would need an additional 6310330 words for in-memory AO integral storage.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
MP4(R+Q)= 0.41959833D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.0474141D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3539992620
|
||
|
E3= -0.32263301D-01 EROMP3= -0.43815195076D+03
|
||
|
E4(SDQ)= -0.17879756D-02 ROMP4(SDQ)= -0.43815373873D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.35374729 E(Corr)= -438.10999092
|
||
|
NORM(A)= 0.10597879D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.7112041D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3620976023
|
||
|
DE(Corr)= -0.38543341 E(CORR)= -438.14167705 Delta=-3.17D-02
|
||
|
NORM(A)= 0.10627635D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.7970226D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3818691326
|
||
|
DE(Corr)= -0.38771317 E(CORR)= -438.14395681 Delta=-2.28D-03
|
||
|
NORM(A)= 0.10714051D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.7669623D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3957236017
|
||
|
DE(Corr)= -0.39269043 E(CORR)= -438.14893406 Delta=-4.98D-03
|
||
|
NORM(A)= 0.10788935D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.7504700D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3974612109
|
||
|
DE(Corr)= -0.39670621 E(CORR)= -438.15294984 Delta=-4.02D-03
|
||
|
NORM(A)= 0.10799517D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.7866413D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970814770
|
||
|
DE(Corr)= -0.39717983 E(CORR)= -438.15342347 Delta=-4.74D-04
|
||
|
NORM(A)= 0.10797565D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 7.3705290D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970821257
|
||
|
DE(Corr)= -0.39708105 E(CORR)= -438.15332469 Delta= 9.88D-05
|
||
|
NORM(A)= 0.10797610D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.5606774D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970829403
|
||
|
DE(Corr)= -0.39708377 E(CORR)= -438.15332740 Delta=-2.71D-06
|
||
|
NORM(A)= 0.10797604D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.0757411D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970824087
|
||
|
DE(Corr)= -0.39708230 E(CORR)= -438.15332594 Delta= 1.46D-06
|
||
|
NORM(A)= 0.10797603D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.9168762D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970824570
|
||
|
DE(Corr)= -0.39708244 E(CORR)= -438.15332608 Delta=-1.37D-07
|
||
|
NORM(A)= 0.10797603D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.8562131D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3970824494
|
||
|
DE(Corr)= -0.39708242 E(CORR)= -438.15332606 Delta= 1.96D-08
|
||
|
NORM(A)= 0.10797604D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 9.86D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.72D-02
|
||
|
Time for triples= 222.30 seconds.
|
||
|
T4(CCSD)= -0.15893058D-01
|
||
|
T5(CCSD)= 0.30883226D-03
|
||
|
CCSD(T)= -0.43816891028D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 18:08:08 2019, MaxMem= 33554432 cpu: 311.0
|
||
|
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A")
|
||
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
|
||
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
|
||
|
(A') (A') (A") (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A") (A') (A") (A') (A') (A') (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A') (A") (A') (A") (A") (A")
|
||
|
(A') (A') (A") (A') (A') (A') (A') (A") (A") (A')
|
||
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A")
|
||
|
(A') (A') (A') (A') (A') (A") (A') (A") (A') (A")
|
||
|
(A') (A") (A') (A') (A") (A') (A')
|
||
|
The electronic state is 1-A'.
|
||
|
Alpha occ. eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279
|
||
|
Alpha occ. eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061
|
||
|
Alpha occ. eigenvalues -- -0.52552 -0.45723 -0.35658
|
||
|
Alpha virt. eigenvalues -- 0.12417 0.16157 0.20591 0.20654 0.21114
|
||
|
Alpha virt. eigenvalues -- 0.35025 0.36529 0.38506 0.38733 0.43578
|
||
|
Alpha virt. eigenvalues -- 0.45796 0.51093 0.52716 0.55354 0.57067
|
||
|
Alpha virt. eigenvalues -- 0.62697 0.63156 0.64552 0.65213 0.78425
|
||
|
Alpha virt. eigenvalues -- 0.88056 0.90233 0.91680 1.00494 1.03552
|
||
|
Alpha virt. eigenvalues -- 1.08672 1.10863 1.16440 1.17357 1.23244
|
||
|
Alpha virt. eigenvalues -- 1.26354 1.27737 1.34715 1.44482 1.47400
|
||
|
Alpha virt. eigenvalues -- 1.51697 1.51868 1.54381 1.77380 1.84202
|
||
|
Alpha virt. eigenvalues -- 1.89926 1.91303 1.93448 1.95388 2.00519
|
||
|
Alpha virt. eigenvalues -- 2.08200 2.14244 2.16064 2.21004 2.25460
|
||
|
Alpha virt. eigenvalues -- 2.28241 2.36276 2.53996 2.55051 2.57679
|
||
|
Alpha virt. eigenvalues -- 2.62399 2.75992 2.86109 2.99271 3.04843
|
||
|
Alpha virt. eigenvalues -- 3.06635 3.10768 3.23511 3.26857 3.34946
|
||
|
Alpha virt. eigenvalues -- 3.36059 3.37041 3.39496 3.58861 3.59976
|
||
|
Alpha virt. eigenvalues -- 3.60593 3.66353 3.70933 3.73997 3.77133
|
||
|
Alpha virt. eigenvalues -- 3.83936 3.88300 3.88345 3.97487 4.05612
|
||
|
Alpha virt. eigenvalues -- 4.08206 4.09015 4.16947 4.27577 4.29452
|
||
|
Alpha virt. eigenvalues -- 4.29721 4.35913 4.36734 4.40890 4.42843
|
||
|
Alpha virt. eigenvalues -- 4.44034 4.56344 4.68844 4.95171 5.04961
|
||
|
Alpha virt. eigenvalues -- 5.05492 5.27776 5.36428 5.39204 5.47367
|
||
|
Alpha virt. eigenvalues -- 5.55005 5.55946 5.57888 5.97500 6.17816
|
||
|
Alpha virt. eigenvalues -- 6.19848 13.17189
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -91.95071 -11.25967 -8.95246 -6.63379 -6.63279
|
||
|
1 1 C 1S 0.00000 0.97882 -0.00010 0.00003 -0.00012
|
||
|
2 2S -0.00001 -0.00689 0.00023 -0.00058 0.00024
|
||
|
3 3S 0.00001 0.04122 -0.00006 0.00016 -0.00015
|
||
|
4 4S 0.00000 0.00532 -0.00004 -0.00353 0.00315
|
||
|
5 5PX 0.00000 -0.00002 -0.00001 0.00000 -0.00003
|
||
|
6 5PY -0.00001 -0.00073 -0.00006 -0.00001 -0.00002
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.00001 -0.00001 0.00024 -0.00033 0.00002
|
||
|
9 6PY 0.00006 0.00200 -0.00084 0.00170 -0.00177
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00006 0.00010 0.00028 0.00019
|
||
|
12 7PY 0.00001 0.00059 0.00009 0.00094 -0.00149
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00016 -0.00004 0.00006 -0.00010
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00027 -0.00011 0.00014 -0.00009
|
||
|
18 8D-2 0.00000 0.00004 0.00002 0.00002 0.00002
|
||
|
19 9D 0 0.00001 0.00053 -0.00004 0.00003 -0.00012
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00003 0.00082 -0.00018 0.00056 -0.00058
|
||
|
23 9D-2 0.00001 0.00009 -0.00011 -0.00091 -0.00087
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00062 0.00002 -0.00009 0.00005
|
||
|
26 10F-1 0.00000 0.00023 -0.00005 0.00007 -0.00012
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 -0.00020 -0.00002 -0.00006 -0.00007
|
||
|
30 10F-3 0.00000 0.00021 -0.00005 0.00015 -0.00012
|
||
|
31 2 S 1S 0.99924 0.00001 -0.27687 0.00026 0.00173
|
||
|
32 2S 0.00326 0.00021 0.98601 -0.00148 -0.00749
|
||
|
33 3S 0.00037 0.00062 -0.00859 -0.00070 -0.00009
|
||
|
34 4S -0.00071 -0.00041 0.06998 0.00038 0.00203
|
||
|
35 5S -0.00007 0.00061 0.00265 0.00166 -0.00340
|
||
|
36 6PX 0.00007 0.00001 0.00387 0.76624 0.59575
|
||
|
37 6PY 0.00006 -0.00001 0.00364 -0.59519 0.76658
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00011 0.00011 -0.00082 -0.00644 -0.00408
|
||
|
40 7PY 0.00007 0.00122 -0.00084 0.00543 -0.00583
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.00006 -0.00002 0.00132 0.05045 0.03816
|
||
|
43 8PY -0.00005 -0.00014 0.00122 -0.03967 0.04971
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.00001 0.00010 0.00036 0.00106 0.00082
|
||
|
46 9PY -0.00002 0.00019 0.00026 -0.00008 -0.00013
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.00003 -0.00040 0.00053 0.00004 0.00095
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00001 -0.00052 0.00008 -0.00234 0.00071
|
||
|
52 10D-2 0.00000 0.00013 0.00010 -0.00024 -0.00106
|
||
|
53 11D 0 -0.00001 -0.00008 -0.00056 -0.00012 -0.00057
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 -0.00015 0.00004 0.00116 -0.00015
|
||
|
57 11D-2 0.00000 -0.00002 -0.00022 0.00012 0.00093
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 -0.00001 -0.00002 -0.00003 0.00003 -0.00001
|
||
|
60 12F-1 -0.00001 -0.00015 0.00003 -0.00009 0.00008
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00001 0.00002 0.00008 0.00002 0.00022
|
||
|
64 12F-3 -0.00001 -0.00010 -0.00002 -0.00029 0.00007
|
||
|
65 3 H 1S 0.00000 0.00003 0.00026 0.00038 0.00014
|
||
|
66 2S -0.00009 -0.00018 0.00055 0.00264 0.00102
|
||
|
67 3S 0.00002 -0.00012 -0.00046 -0.00038 -0.00023
|
||
|
68 4PX 0.00000 0.00001 0.00001 0.00020 0.00013
|
||
|
69 4PY 0.00000 0.00002 0.00001 -0.00003 -0.00001
|
||
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PX 0.00005 0.00006 -0.00019 -0.00111 -0.00039
|
||
|
72 5PY -0.00001 -0.00021 0.00004 0.00015 0.00049
|
||
|
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D 0 0.00000 0.00003 0.00007 0.00022 0.00004
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6D+2 0.00000 0.00002 -0.00014 -0.00028 -0.00011
|
||
|
78 6D-2 0.00000 0.00005 0.00000 0.00004 0.00006
|
||
|
79 4 H 1S 0.00000 0.00016 -0.00004 -0.00006 0.00007
|
||
|
80 2S -0.00002 -0.00098 0.00035 -0.00038 -0.00043
|
||
|
81 3S 0.00000 -0.00076 0.00003 0.00074 0.00009
|
||
|
82 4PX 0.00000 -0.00029 0.00001 -0.00003 0.00002
|
||
|
83 4PY 0.00000 0.00009 0.00004 -0.00003 0.00002
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX -0.00001 -0.00044 0.00020 -0.00040 -0.00014
|
||
|
86 5PY 0.00000 0.00012 -0.00009 -0.00039 -0.00011
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D 0 0.00000 0.00012 -0.00002 0.00003 -0.00001
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 -0.00019 0.00005 -0.00012 0.00001
|
||
|
92 6D-2 0.00000 0.00013 0.00000 -0.00007 0.00001
|
||
|
93 5 H 1S 0.00000 0.00017 0.00002 -0.00007 0.00005
|
||
|
94 2S -0.00001 -0.00116 0.00002 0.00069 0.00004
|
||
|
95 3S 0.00001 -0.00087 -0.00016 0.00017 -0.00016
|
||
|
96 4PX 0.00000 0.00013 -0.00001 0.00003 -0.00001
|
||
|
97 4PY 0.00000 0.00012 0.00000 -0.00002 0.00003
|
||
|
98 4PZ 0.00000 0.00025 -0.00001 0.00001 -0.00002
|
||
|
99 5PX 0.00000 0.00021 0.00000 -0.00009 -0.00001
|
||
|
100 5PY 0.00000 0.00023 0.00013 -0.00011 0.00024
|
||
|
101 5PZ 0.00001 0.00044 -0.00003 -0.00015 -0.00031
|
||
|
102 6D 0 0.00000 -0.00013 0.00003 -0.00001 0.00011
|
||
|
103 6D+1 0.00000 -0.00015 0.00001 -0.00003 0.00002
|
||
|
104 6D-1 0.00000 -0.00015 -0.00002 0.00000 -0.00004
|
||
|
105 6D+2 0.00000 -0.00001 0.00004 -0.00005 0.00005
|
||
|
106 6D-2 0.00000 -0.00007 -0.00001 0.00006 0.00001
|
||
|
107 6 H 1S 0.00000 0.00017 0.00002 -0.00007 0.00005
|
||
|
108 2S -0.00001 -0.00116 0.00002 0.00069 0.00004
|
||
|
109 3S 0.00001 -0.00087 -0.00016 0.00017 -0.00016
|
||
|
110 4PX 0.00000 0.00013 -0.00001 0.00003 -0.00001
|
||
|
111 4PY 0.00000 0.00012 0.00000 -0.00002 0.00003
|
||
|
112 4PZ 0.00000 -0.00025 0.00001 -0.00001 0.00002
|
||
|
113 5PX 0.00000 0.00021 0.00000 -0.00009 -0.00001
|
||
|
114 5PY 0.00000 0.00023 0.00013 -0.00011 0.00024
|
||
|
115 5PZ -0.00001 -0.00044 0.00003 0.00015 0.00031
|
||
|
116 6D 0 0.00000 -0.00013 0.00003 -0.00001 0.00011
|
||
|
117 6D+1 0.00000 0.00015 -0.00001 0.00003 -0.00002
|
||
|
118 6D-1 0.00000 0.00015 0.00002 0.00000 0.00004
|
||
|
119 6D+2 0.00000 -0.00001 0.00004 -0.00005 0.00005
|
||
|
120 6D-2 0.00000 -0.00007 -0.00001 0.00006 0.00001
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -6.63176 -1.03290 -0.86558 -0.60550 -0.59061
|
||
|
1 1 C 1S 0.00000 -0.13424 0.11513 -0.00622 0.00000
|
||
|
2 2S 0.00000 0.32821 -0.28480 0.01597 0.00000
|
||
|
3 3S 0.00000 0.06660 -0.06126 0.00464 0.00000
|
||
|
4 4S 0.00000 0.11023 -0.15098 0.01480 0.00000
|
||
|
5 5PX 0.00000 -0.00105 0.00740 0.19633 0.00000
|
||
|
6 5PY 0.00000 -0.02114 -0.06860 0.05721 0.00000
|
||
|
7 5PZ -0.00002 0.00000 0.00000 0.00000 0.23360
|
||
|
8 6PX 0.00000 -0.00192 0.00940 0.24111 0.00000
|
||
|
9 6PY 0.00000 -0.03674 -0.08948 0.07799 0.00000
|
||
|
10 6PZ 0.00005 0.00000 0.00000 0.00000 0.28645
|
||
|
11 7PX 0.00000 0.00082 0.00121 0.11229 0.00000
|
||
|
12 7PY 0.00000 0.00068 -0.02798 0.03513 0.00000
|
||
|
13 7PZ 0.00033 0.00000 0.00000 0.00000 0.12465
|
||
|
14 8D 0 0.00000 -0.00136 -0.00473 0.01260 0.00000
|
||
|
15 8D+1 -0.00004 0.00000 0.00000 0.00000 0.01312
|
||
|
16 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00891
|
||
|
17 8D+2 0.00000 -0.00232 -0.00775 -0.00293 0.00000
|
||
|
18 8D-2 0.00000 0.00012 -0.00106 0.00487 0.00000
|
||
|
19 9D 0 0.00000 -0.00473 -0.00712 0.01755 0.00000
|
||
|
20 9D+1 0.00025 0.00000 0.00000 0.00000 0.01560
|
||
|
21 9D-1 -0.00063 0.00000 0.00000 0.00000 0.00153
|
||
|
22 9D+2 0.00000 -0.00453 -0.01363 0.00126 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00189 -0.00457 0.00000
|
||
|
24 10F 0 0.00002 0.00000 0.00000 0.00000 -0.00144
|
||
|
25 10F+1 0.00000 0.00391 -0.00420 -0.00019 0.00000
|
||
|
26 10F-1 0.00000 0.00457 -0.00180 -0.00067 0.00000
|
||
|
27 10F+2 0.00002 0.00000 0.00000 0.00000 -0.00161
|
||
|
28 10F-2 -0.00004 0.00000 0.00000 0.00000 0.00027
|
||
|
29 10F+3 0.00000 -0.00166 0.00094 -0.00237 0.00000
|
||
|
30 10F-3 0.00000 0.00489 -0.00165 -0.00092 0.00000
|
||
|
31 2 S 1S 0.00000 0.04980 0.05148 -0.01050 0.00000
|
||
|
32 2S 0.00000 -0.18739 -0.19665 0.04000 0.00000
|
||
|
33 3S 0.00000 0.36695 0.38469 -0.08345 0.00000
|
||
|
34 4S 0.00000 0.03997 0.04777 -0.01284 0.00000
|
||
|
35 5S 0.00000 0.19394 0.24384 -0.07765 0.00000
|
||
|
36 6PX 0.00000 -0.01564 -0.03350 -0.09976 0.00000
|
||
|
37 6PY 0.00000 -0.03949 0.02835 0.02790 0.00000
|
||
|
38 6PZ 0.97198 0.00000 0.00000 0.00000 -0.05399
|
||
|
39 7PX 0.00000 0.02001 0.05567 0.20308 0.00000
|
||
|
40 7PY 0.00000 0.07548 -0.05661 -0.05583 0.00000
|
||
|
41 7PZ -0.00500 0.00000 0.00000 0.00000 0.11764
|
||
|
42 8PX 0.00000 0.01095 0.02505 0.08330 0.00000
|
||
|
43 8PY 0.00000 0.02843 -0.02489 -0.02195 0.00000
|
||
|
44 8PZ 0.05998 0.00000 0.00000 0.00000 0.04634
|
||
|
45 9PX 0.00000 0.00234 0.00686 0.07135 0.00000
|
||
|
46 9PY 0.00000 0.01450 -0.01427 -0.00828 0.00000
|
||
|
47 9PZ 0.00143 0.00000 0.00000 0.00000 0.04673
|
||
|
48 10D 0 0.00000 -0.00891 0.00075 -0.00656 0.00000
|
||
|
49 10D+1 -0.00036 0.00000 0.00000 0.00000 0.00300
|
||
|
50 10D-1 -0.00058 0.00000 0.00000 0.00000 0.01580
|
||
|
51 10D+2 0.00000 -0.01181 0.01536 0.02295 0.00000
|
||
|
52 10D-2 0.00000 0.00067 -0.00154 0.01182 0.00000
|
||
|
53 11D 0 0.00000 -0.01341 -0.00532 -0.00586 0.00000
|
||
|
54 11D+1 0.00058 0.00000 0.00000 0.00000 0.00146
|
||
|
55 11D-1 0.00061 0.00000 0.00000 0.00000 0.01472
|
||
|
56 11D+2 0.00000 -0.00851 0.01957 0.02467 0.00000
|
||
|
57 11D-2 0.00000 -0.00163 -0.00335 0.00853 0.00000
|
||
|
58 12F 0 -0.00008 0.00000 0.00000 0.00000 -0.00539
|
||
|
59 12F+1 0.00000 -0.00229 -0.00424 -0.00641 0.00000
|
||
|
60 12F-1 0.00000 -0.00451 0.00088 0.00267 0.00000
|
||
|
61 12F+2 0.00010 0.00000 0.00000 0.00000 -0.00483
|
||
|
62 12F-2 -0.00007 0.00000 0.00000 0.00000 0.00052
|
||
|
63 12F+3 0.00000 0.00254 0.00411 -0.00169 0.00000
|
||
|
64 12F-3 0.00000 -0.00643 -0.00229 0.00008 0.00000
|
||
|
65 3 H 1S 0.00000 0.04889 0.07891 0.07463 0.00000
|
||
|
66 2S 0.00000 0.06835 0.11229 0.12452 0.00000
|
||
|
67 3S 0.00000 0.00767 0.02516 0.04675 0.00000
|
||
|
68 4PX 0.00000 -0.00550 -0.00830 -0.00562 0.00000
|
||
|
69 4PY 0.00000 0.00127 0.00066 0.00124 0.00000
|
||
|
70 4PZ 0.00002 0.00000 0.00000 0.00000 0.00100
|
||
|
71 5PX 0.00000 -0.01064 -0.01251 -0.00722 0.00000
|
||
|
72 5PY 0.00000 0.00265 0.00102 0.00022 0.00000
|
||
|
73 5PZ 0.00014 0.00000 0.00000 0.00000 0.00393
|
||
|
74 6D 0 0.00000 -0.00115 -0.00111 -0.00102 0.00000
|
||
|
75 6D+1 0.00010 0.00000 0.00000 0.00000 -0.00053
|
||
|
76 6D-1 0.00001 0.00000 0.00000 0.00000 0.00028
|
||
|
77 6D+2 0.00000 0.00149 0.00188 0.00104 0.00000
|
||
|
78 6D-2 0.00000 -0.00098 -0.00042 -0.00028 0.00000
|
||
|
79 4 H 1S 0.00000 0.05546 -0.07206 -0.11713 0.00000
|
||
|
80 2S 0.00000 0.06423 -0.08629 -0.19276 0.00000
|
||
|
81 3S 0.00000 0.00591 -0.01455 -0.06325 0.00000
|
||
|
82 4PX 0.00000 0.00510 -0.00714 -0.00931 0.00000
|
||
|
83 4PY 0.00000 -0.00213 0.00074 0.00560 0.00000
|
||
|
84 4PZ 0.00002 0.00000 0.00000 0.00000 0.00450
|
||
|
85 5PX 0.00000 0.00320 -0.00385 -0.01411 0.00000
|
||
|
86 5PY 0.00000 -0.00238 0.00004 0.00894 0.00000
|
||
|
87 5PZ 0.00005 0.00000 0.00000 0.00000 0.01216
|
||
|
88 6D 0 0.00000 -0.00057 0.00068 0.00177 0.00000
|
||
|
89 6D+1 0.00003 0.00000 0.00000 0.00000 0.00209
|
||
|
90 6D-1 0.00004 0.00000 0.00000 0.00000 -0.00038
|
||
|
91 6D+2 0.00000 0.00036 -0.00103 -0.00158 0.00000
|
||
|
92 6D-2 0.00000 -0.00074 0.00024 0.00246 0.00000
|
||
|
93 5 H 1S -0.00002 0.05383 -0.06963 0.07947 0.13506
|
||
|
94 2S 0.00014 0.06345 -0.08072 0.12028 0.21725
|
||
|
95 3S -0.00032 0.00540 -0.01134 0.03997 0.08224
|
||
|
96 4PX 0.00000 -0.00221 0.00333 -0.00008 -0.00686
|
||
|
97 4PY 0.00002 -0.00234 0.00136 -0.00250 -0.00607
|
||
|
98 4PZ 0.00001 -0.00418 0.00593 -0.00750 -0.00809
|
||
|
99 5PX -0.00013 -0.00189 0.00174 0.00373 -0.01100
|
||
|
100 5PY 0.00020 -0.00324 -0.00133 0.00026 -0.00688
|
||
|
101 5PZ -0.00015 -0.00298 0.00234 -0.01069 -0.01044
|
||
|
102 6D 0 0.00003 0.00018 -0.00068 0.00215 0.00073
|
||
|
103 6D+1 0.00005 0.00051 -0.00085 0.00041 0.00250
|
||
|
104 6D-1 -0.00001 0.00072 -0.00013 0.00103 0.00224
|
||
|
105 6D+2 0.00004 -0.00026 -0.00031 -0.00037 0.00035
|
||
|
106 6D-2 -0.00003 0.00035 -0.00012 -0.00001 0.00138
|
||
|
107 6 H 1S 0.00002 0.05383 -0.06963 0.07947 -0.13506
|
||
|
108 2S -0.00014 0.06345 -0.08072 0.12028 -0.21725
|
||
|
109 3S 0.00032 0.00540 -0.01134 0.03997 -0.08224
|
||
|
110 4PX 0.00000 -0.00221 0.00333 -0.00008 0.00686
|
||
|
111 4PY -0.00002 -0.00234 0.00136 -0.00250 0.00607
|
||
|
112 4PZ 0.00001 0.00418 -0.00593 0.00750 -0.00809
|
||
|
113 5PX 0.00013 -0.00189 0.00174 0.00373 0.01100
|
||
|
114 5PY -0.00020 -0.00324 -0.00133 0.00026 0.00688
|
||
|
115 5PZ -0.00015 0.00298 -0.00234 0.01069 -0.01044
|
||
|
116 6D 0 -0.00003 0.00018 -0.00068 0.00215 -0.00073
|
||
|
117 6D+1 0.00005 -0.00051 0.00085 -0.00041 0.00250
|
||
|
118 6D-1 -0.00001 -0.00072 0.00013 -0.00103 0.00224
|
||
|
119 6D+2 -0.00004 -0.00026 -0.00031 -0.00037 -0.00035
|
||
|
120 6D-2 0.00003 0.00035 -0.00012 -0.00001 -0.00138
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.52552 -0.45723 -0.35658 0.12417 0.16157
|
||
|
1 1 C 1S -0.00387 -0.01207 0.00000 -0.06480 -0.05379
|
||
|
2 2S 0.01437 0.03636 0.00000 0.22968 0.13962
|
||
|
3 3S 0.00050 0.00648 0.00000 0.03916 0.01495
|
||
|
4 4S 0.02096 0.02483 0.00000 2.84992 2.19893
|
||
|
5 5PX 0.12810 -0.05403 0.00000 -0.00250 -0.00314
|
||
|
6 5PY -0.13534 -0.13012 0.00000 0.00037 -0.04823
|
||
|
7 5PZ 0.00000 0.00000 -0.06127 0.00000 0.00000
|
||
|
8 6PX 0.15767 -0.06268 0.00000 -0.01590 -0.01969
|
||
|
9 6PY -0.18840 -0.17992 0.00000 0.10107 -0.05052
|
||
|
10 6PZ 0.00000 0.00000 -0.07771 0.00000 0.00000
|
||
|
11 7PX 0.08011 -0.02784 0.00000 -0.12292 -0.04204
|
||
|
12 7PY -0.09527 -0.07606 0.00000 0.19314 -0.59217
|
||
|
13 7PZ 0.00000 0.00000 -0.06114 0.00000 0.00000
|
||
|
14 8D 0 0.00112 -0.00849 0.00000 0.00191 0.00722
|
||
|
15 8D+1 0.00000 0.00000 -0.00539 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.01115 0.00000 0.00000
|
||
|
17 8D+2 -0.01532 -0.00504 0.00000 0.00278 0.01456
|
||
|
18 8D-2 0.00631 -0.00585 0.00000 -0.00398 0.00482
|
||
|
19 9D 0 -0.00347 -0.01305 0.00000 0.02362 -0.02585
|
||
|
20 9D+1 0.00000 0.00000 -0.00842 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.02486 0.00000 0.00000
|
||
|
22 9D+2 -0.02472 -0.00799 0.00000 0.03988 -0.03359
|
||
|
23 9D-2 0.00701 -0.01122 0.00000 0.00890 -0.00300
|
||
|
24 10F 0 0.00000 0.00000 -0.00222 0.00000 0.00000
|
||
|
25 10F+1 -0.00091 -0.00118 0.00000 0.01585 0.00768
|
||
|
26 10F-1 0.00207 0.00136 0.00000 0.01048 0.01248
|
||
|
27 10F+2 0.00000 0.00000 -0.00279 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.00032 0.00000 0.00000
|
||
|
29 10F+3 0.00097 -0.00117 0.00000 -0.00695 -0.00265
|
||
|
30 10F-3 0.00276 0.00146 0.00000 0.01412 0.00922
|
||
|
31 2 S 1S 0.00648 -0.02422 0.00000 0.00845 -0.02151
|
||
|
32 2S -0.02441 0.09730 0.00000 -0.03706 0.14478
|
||
|
33 3S 0.05143 -0.19017 0.00000 0.06280 -0.05254
|
||
|
34 4S 0.00738 -0.03529 0.00000 0.00613 0.01121
|
||
|
35 5S 0.04629 -0.25256 0.00000 0.43902 -2.06171
|
||
|
36 6PX 0.10145 -0.13064 0.00000 -0.05712 0.06683
|
||
|
37 6PY -0.11068 -0.14421 0.00000 0.04669 0.03108
|
||
|
38 6PZ 0.00000 0.00000 -0.23382 0.00000 0.00000
|
||
|
39 7PX -0.21180 0.26626 0.00000 0.18857 -0.23685
|
||
|
40 7PY 0.23526 0.31326 0.00000 -0.15351 -0.14077
|
||
|
41 7PZ 0.00000 0.00000 0.51269 0.00000 0.00000
|
||
|
42 8PX -0.08638 0.11702 0.00000 0.04895 -0.05838
|
||
|
43 8PY 0.09181 0.12471 0.00000 -0.03309 -0.01441
|
||
|
44 8PZ 0.00000 0.00000 0.21613 0.00000 0.00000
|
||
|
45 9PX -0.08775 0.16325 0.00000 0.67771 -0.89812
|
||
|
46 9PY 0.08095 0.18189 0.00000 -0.45986 -0.72977
|
||
|
47 9PZ 0.00000 0.00000 0.41908 0.00000 0.00000
|
||
|
48 10D 0 0.00477 -0.03565 0.00000 -0.03621 0.08699
|
||
|
49 10D+1 0.00000 0.00000 0.00860 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00270 0.00000 0.00000
|
||
|
51 10D+2 -0.05435 -0.01483 0.00000 0.07937 -0.01300
|
||
|
52 10D-2 0.01778 -0.00208 0.00000 -0.00323 -0.01168
|
||
|
53 11D 0 0.00382 -0.02563 0.00000 -0.00713 -0.03311
|
||
|
54 11D+1 0.00000 0.00000 0.00434 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.00169 0.00000 0.00000
|
||
|
56 11D+2 -0.05132 -0.00389 0.00000 -0.04619 -0.02145
|
||
|
57 11D-2 0.01591 -0.00449 0.00000 -0.00076 -0.00174
|
||
|
58 12F 0 0.00000 0.00000 -0.00692 0.00000 0.00000
|
||
|
59 12F+1 0.00659 -0.00447 0.00000 -0.01252 0.01520
|
||
|
60 12F-1 -0.00696 -0.00759 0.00000 0.00146 0.00668
|
||
|
61 12F+2 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 -0.00263 0.00000 0.00000
|
||
|
63 12F+3 -0.00994 0.00481 0.00000 0.00772 -0.01376
|
||
|
64 12F-3 -0.00318 -0.00745 0.00000 -0.00675 0.01416
|
||
|
65 3 H 1S -0.11465 0.07254 0.00000 -0.03267 0.03319
|
||
|
66 2S -0.18623 0.14340 0.00000 -0.16984 0.13619
|
||
|
67 3S -0.09989 0.05775 0.00000 -1.05154 1.69582
|
||
|
68 4PX 0.00802 -0.00389 0.00000 -0.01130 0.01940
|
||
|
69 4PY 0.00110 0.00365 0.00000 0.00059 -0.00640
|
||
|
70 4PZ 0.00000 0.00000 0.00518 0.00000 0.00000
|
||
|
71 5PX 0.00632 -0.00805 0.00000 0.10268 -0.14065
|
||
|
72 5PY 0.00522 0.01059 0.00000 -0.03209 0.02548
|
||
|
73 5PZ 0.00000 0.00000 0.02147 0.00000 0.00000
|
||
|
74 6D 0 0.00049 -0.00129 0.00000 0.00330 -0.00639
|
||
|
75 6D+1 0.00000 0.00000 -0.00262 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
77 6D+2 -0.00125 0.00090 0.00000 -0.00530 0.00758
|
||
|
78 6D-2 -0.00131 -0.00219 0.00000 0.00296 -0.00199
|
||
|
79 4 H 1S -0.12054 0.02115 0.00000 0.01127 -0.00099
|
||
|
80 2S -0.19195 0.04583 0.00000 -0.23523 -0.10671
|
||
|
81 3S -0.09290 0.01939 0.00000 -0.93660 -0.72688
|
||
|
82 4PX -0.01007 0.00118 0.00000 0.00877 0.00658
|
||
|
83 4PY 0.00013 -0.00280 0.00000 -0.00100 -0.00794
|
||
|
84 4PZ 0.00000 0.00000 -0.00119 0.00000 0.00000
|
||
|
85 5PX -0.01115 0.00312 0.00000 -0.13535 -0.08975
|
||
|
86 5PY -0.00272 -0.01117 0.00000 0.03804 0.02076
|
||
|
87 5PZ 0.00000 0.00000 -0.00191 0.00000 0.00000
|
||
|
88 6D 0 0.00115 -0.00069 0.00000 0.00419 0.00384
|
||
|
89 6D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
91 6D+2 -0.00277 -0.00009 0.00000 -0.00739 -0.00509
|
||
|
92 6D-2 0.00002 -0.00174 0.00000 0.00410 0.00060
|
||
|
93 5 H 1S 0.00867 -0.04934 -0.04945 -0.00029 0.00364
|
||
|
94 2S 0.02115 -0.07898 -0.08288 -0.21971 -0.09615
|
||
|
95 3S 0.01105 -0.06076 -0.05846 -0.97095 -0.42914
|
||
|
96 4PX 0.00220 0.00134 0.00204 -0.00528 -0.00145
|
||
|
97 4PY -0.00313 -0.00131 0.00072 -0.00313 -0.00636
|
||
|
98 4PZ -0.00063 0.00411 0.00264 -0.00795 -0.00207
|
||
|
99 5PX 0.00399 -0.00024 0.00137 0.06495 0.04121
|
||
|
100 5PY -0.00925 -0.00565 -0.00058 0.04443 0.02370
|
||
|
101 5PZ -0.00371 0.00651 0.00042 0.11911 0.05196
|
||
|
102 6D 0 0.00017 -0.00151 -0.00051 -0.00550 -0.00290
|
||
|
103 6D+1 -0.00050 -0.00061 -0.00066 -0.00540 -0.00517
|
||
|
104 6D-1 0.00134 0.00039 -0.00026 -0.00413 -0.00072
|
||
|
105 6D+2 -0.00118 -0.00077 -0.00047 -0.00134 -0.00060
|
||
|
106 6D-2 0.00051 0.00029 -0.00011 -0.00259 -0.00041
|
||
|
107 6 H 1S 0.00867 -0.04934 0.04945 -0.00029 0.00364
|
||
|
108 2S 0.02115 -0.07898 0.08288 -0.21971 -0.09615
|
||
|
109 3S 0.01105 -0.06076 0.05846 -0.97095 -0.42914
|
||
|
110 4PX 0.00220 0.00134 -0.00204 -0.00528 -0.00145
|
||
|
111 4PY -0.00313 -0.00131 -0.00072 -0.00313 -0.00636
|
||
|
112 4PZ 0.00063 -0.00411 0.00264 0.00795 0.00207
|
||
|
113 5PX 0.00399 -0.00024 -0.00137 0.06495 0.04121
|
||
|
114 5PY -0.00925 -0.00565 0.00058 0.04443 0.02370
|
||
|
115 5PZ 0.00371 -0.00651 0.00042 -0.11911 -0.05196
|
||
|
116 6D 0 0.00017 -0.00151 0.00051 -0.00550 -0.00290
|
||
|
117 6D+1 0.00050 0.00061 -0.00066 0.00540 0.00517
|
||
|
118 6D-1 -0.00134 -0.00039 -0.00026 0.00413 0.00072
|
||
|
119 6D+2 -0.00118 -0.00077 0.00047 -0.00134 -0.00060
|
||
|
120 6D-2 0.00051 0.00029 0.00011 -0.00259 -0.00041
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.20591 0.20654 0.21114 0.35025 0.36529
|
||
|
1 1 C 1S -0.00327 0.00000 0.01144 0.00853 -0.00133
|
||
|
2 2S 0.01397 0.00000 0.02080 0.04479 -0.00252
|
||
|
3 3S 0.00375 0.00000 0.01384 0.01302 0.00102
|
||
|
4 4S 0.27867 0.00000 0.75466 -0.14480 -0.02370
|
||
|
5 5PX 0.12636 0.00000 -0.02724 0.01210 -0.08782
|
||
|
6 5PY 0.02097 0.00000 0.14676 -0.00431 -0.00976
|
||
|
7 5PZ 0.00000 -0.12998 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.41523 0.00000 -0.04213 0.13842 0.37892
|
||
|
9 6PY 0.07661 0.00000 0.32914 -0.11746 0.04819
|
||
|
10 6PZ 0.00000 -0.43616 0.00000 0.00000 0.00000
|
||
|
11 7PX 1.92507 0.00000 -0.16333 0.25653 2.13340
|
||
|
12 7PY 0.21254 0.00000 1.52919 1.70014 0.04890
|
||
|
13 7PZ 0.00000 -1.96406 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00195 0.00000 -0.00437 -0.02199 -0.00644
|
||
|
15 8D+1 0.00000 0.00265 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00124 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00244 0.00000 -0.01132 -0.02701 0.00634
|
||
|
18 8D-2 0.00268 0.00000 0.00572 -0.01169 0.00574
|
||
|
19 9D 0 0.12901 0.00000 0.06266 0.11970 0.32816
|
||
|
20 9D+1 0.00000 -0.13292 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.09905 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.07152 0.00000 0.09336 0.03232 -0.19531
|
||
|
23 9D-2 0.07801 0.00000 0.01611 0.07603 0.14739
|
||
|
24 10F 0 0.00000 -0.00175 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00252 0.00000 0.00615 0.00150 0.00212
|
||
|
26 10F-1 0.00508 0.00000 0.00136 0.00176 0.03541
|
||
|
27 10F+2 0.00000 -0.00155 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.00514 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00324 0.00000 0.00123 0.00044 0.02068
|
||
|
30 10F-3 -0.00097 0.00000 -0.00160 -0.01713 -0.02433
|
||
|
31 2 S 1S -0.00070 0.00000 0.01159 0.01327 0.00412
|
||
|
32 2S 0.00528 0.00000 -0.06616 -0.03706 0.00466
|
||
|
33 3S -0.00021 0.00000 0.05247 0.13358 0.07479
|
||
|
34 4S 0.00081 0.00000 -0.00406 -0.01219 0.00571
|
||
|
35 5S 0.00136 0.00000 0.91218 0.72821 -0.06495
|
||
|
36 6PX 0.00727 0.00000 0.06489 0.01231 -0.01395
|
||
|
37 6PY -0.00442 0.00000 -0.08257 -0.02551 0.02506
|
||
|
38 6PZ 0.00000 0.00802 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.02319 0.00000 -0.13218 -0.35084 0.06880
|
||
|
40 7PY -0.00134 0.00000 0.16572 0.44556 -0.10757
|
||
|
41 7PZ 0.00000 -0.06088 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.01038 0.00000 -0.06203 0.02019 0.01297
|
||
|
43 8PY 0.00481 0.00000 0.07815 -0.02251 -0.01856
|
||
|
44 8PZ 0.00000 -0.00201 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.42239 0.00000 -0.52219 0.41532 -0.71529
|
||
|
46 9PY 0.12405 0.00000 1.43890 0.40311 0.04923
|
||
|
47 9PZ 0.00000 0.29381 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.02543 0.00000 -0.06357 0.02600 -0.08197
|
||
|
49 10D+1 0.00000 0.03654 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.01967 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00684 0.00000 -0.02257 -0.27122 -0.04277
|
||
|
52 10D-2 -0.00635 0.00000 -0.00703 0.07070 0.00449
|
||
|
53 11D 0 -0.01708 0.00000 0.01353 0.03482 -0.00699
|
||
|
54 11D+1 0.00000 0.01344 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 -0.03498 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.02686 0.00000 0.08836 -0.07859 0.00839
|
||
|
57 11D-2 0.02986 0.00000 -0.01171 0.01889 0.08409
|
||
|
58 12F 0 0.00000 0.00121 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00194 0.00000 0.00102 0.00452 0.01318
|
||
|
60 12F-1 -0.00562 0.00000 -0.01359 -0.01091 -0.01776
|
||
|
61 12F+2 0.00000 0.00169 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00420 0.00000 0.00000 0.00000
|
||
|
63 12F+3 -0.00325 0.00000 0.00864 -0.01776 0.00335
|
||
|
64 12F-3 0.00567 0.00000 -0.00833 -0.00512 0.00878
|
||
|
65 3 H 1S 0.01130 0.00000 0.06103 -0.06483 -0.02893
|
||
|
66 2S 0.14483 0.00000 0.17365 -0.62144 0.17344
|
||
|
67 3S 0.03892 0.00000 0.68000 1.08480 -0.13698
|
||
|
68 4PX -0.00267 0.00000 0.00089 0.01756 -0.00141
|
||
|
69 4PY 0.00486 0.00000 0.00583 -0.00564 -0.00632
|
||
|
70 4PZ 0.00000 0.00023 0.00000 0.00000 0.00000
|
||
|
71 5PX 0.00903 0.00000 0.00286 -0.14123 -0.01965
|
||
|
72 5PY 0.00058 0.00000 -0.00693 0.02525 0.13532
|
||
|
73 5PZ 0.00000 0.01670 0.00000 0.00000 0.00000
|
||
|
74 6D 0 0.00125 0.00000 0.00229 -0.00803 0.00031
|
||
|
75 6D+1 0.00000 -0.00028 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00000 -0.00029 0.00000 0.00000 0.00000
|
||
|
77 6D+2 -0.00080 0.00000 -0.00111 0.01384 -0.00019
|
||
|
78 6D-2 -0.00021 0.00000 -0.00137 -0.00225 -0.00301
|
||
|
79 4 H 1S 0.01293 0.00000 -0.02055 0.01096 0.03935
|
||
|
80 2S 0.31189 0.00000 -0.10345 0.12145 1.71562
|
||
|
81 3S 2.58089 0.00000 -1.30177 0.18686 0.23531
|
||
|
82 4PX -0.01755 0.00000 0.01394 0.00601 0.03394
|
||
|
83 4PY 0.00901 0.00000 0.00552 0.01331 -0.00350
|
||
|
84 4PZ 0.00000 -0.01335 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.20706 0.00000 -0.09984 0.07989 0.29394
|
||
|
86 5PY -0.08337 0.00000 0.00002 -0.02040 -0.14454
|
||
|
87 5PZ 0.00000 0.04979 0.00000 0.00000 0.00000
|
||
|
88 6D 0 -0.00755 0.00000 0.00034 -0.01039 -0.01963
|
||
|
89 6D+1 0.00000 0.00127 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00246 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00860 0.00000 -0.00416 0.00845 0.01823
|
||
|
92 6D-2 -0.00705 0.00000 0.00347 0.00187 -0.01604
|
||
|
93 5 H 1S -0.00630 0.01131 0.00664 -0.03339 -0.01888
|
||
|
94 2S -0.19393 0.28961 -0.12193 -0.34543 -0.84717
|
||
|
95 3S -1.51084 2.44606 -0.73462 -0.50007 -0.10524
|
||
|
96 4PX 0.00568 0.01325 -0.00505 -0.00082 0.01996
|
||
|
97 4PY -0.00514 0.01077 0.00691 0.01631 0.00245
|
||
|
98 4PZ -0.01507 0.01111 -0.00799 -0.00185 0.00837
|
||
|
99 5PX 0.02269 -0.11265 0.04278 0.04075 0.06607
|
||
|
100 5PY 0.06075 -0.09851 0.02704 -0.05185 0.09176
|
||
|
101 5PZ 0.13513 -0.16255 0.07294 0.02467 0.12946
|
||
|
102 6D 0 -0.00514 0.00594 -0.00166 0.00040 -0.00610
|
||
|
103 6D+1 -0.00524 0.00891 -0.00147 0.00174 -0.01193
|
||
|
104 6D-1 -0.00382 0.00797 -0.00468 0.00042 -0.00504
|
||
|
105 6D+2 0.00074 0.00010 -0.00076 -0.00294 0.00263
|
||
|
106 6D-2 -0.00422 0.00273 -0.00244 -0.00447 -0.01082
|
||
|
107 6 H 1S -0.00630 -0.01131 0.00664 -0.03339 -0.01888
|
||
|
108 2S -0.19393 -0.28961 -0.12193 -0.34543 -0.84717
|
||
|
109 3S -1.51084 -2.44606 -0.73462 -0.50007 -0.10524
|
||
|
110 4PX 0.00568 -0.01325 -0.00505 -0.00082 0.01996
|
||
|
111 4PY -0.00514 -0.01077 0.00691 0.01631 0.00245
|
||
|
112 4PZ 0.01507 0.01111 0.00799 0.00185 -0.00837
|
||
|
113 5PX 0.02269 0.11265 0.04278 0.04075 0.06607
|
||
|
114 5PY 0.06075 0.09851 0.02704 -0.05185 0.09176
|
||
|
115 5PZ -0.13513 -0.16255 -0.07294 -0.02467 -0.12946
|
||
|
116 6D 0 -0.00514 -0.00594 -0.00166 0.00040 -0.00610
|
||
|
117 6D+1 0.00524 0.00891 0.00147 -0.00174 0.01193
|
||
|
118 6D-1 0.00382 0.00797 0.00468 -0.00042 0.00504
|
||
|
119 6D+2 0.00074 -0.00010 -0.00076 -0.00294 0.00263
|
||
|
120 6D-2 -0.00422 -0.00273 -0.00244 -0.00447 -0.01082
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.38506 0.38733 0.43578 0.45796 0.51093
|
||
|
1 1 C 1S 0.00000 -0.01157 0.02485 0.00000 0.00000
|
||
|
2 2S 0.00000 0.11819 -0.12768 0.00000 0.00000
|
||
|
3 3S 0.00000 0.02831 -0.08478 0.00000 0.00000
|
||
|
4 4S 0.00000 0.16501 2.74616 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.01750 0.00054 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.11510 0.13963 0.00000 0.00000
|
||
|
7 5PZ -0.08051 0.00000 0.00000 0.01064 0.05892
|
||
|
8 6PX 0.00000 0.05178 -0.22709 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.28954 0.15816 0.00000 0.00000
|
||
|
10 6PZ 0.49073 0.00000 0.00000 0.16160 -0.11492
|
||
|
11 7PX 0.00000 0.17981 -0.48913 0.00000 0.00000
|
||
|
12 7PY 0.00000 1.22035 -0.94877 0.00000 0.00000
|
||
|
13 7PZ 2.32066 0.00000 0.00000 0.11074 -0.35213
|
||
|
14 8D 0 0.00000 -0.01251 0.00070 0.00000 0.00000
|
||
|
15 8D+1 -0.00670 0.00000 0.00000 0.00714 -0.01234
|
||
|
16 8D-1 0.00028 0.00000 0.00000 0.00120 -0.02843
|
||
|
17 8D+2 0.00000 -0.03056 0.01178 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.01590 -0.00404 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.12107 -0.20145 0.00000 0.00000
|
||
|
20 9D+1 0.37446 0.00000 0.00000 0.03786 -0.08203
|
||
|
21 9D-1 0.30906 0.00000 0.00000 0.20135 -0.05223
|
||
|
22 9D+2 0.00000 0.09474 -0.07018 0.00000 0.00000
|
||
|
23 9D-2 0.00000 -0.02932 -0.18384 0.00000 0.00000
|
||
|
24 10F 0 0.01466 0.00000 0.00000 0.00198 -0.01081
|
||
|
25 10F+1 0.00000 0.01006 0.02231 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00944 0.01112 0.00000 0.00000
|
||
|
27 10F+2 0.00952 0.00000 0.00000 0.00063 -0.01130
|
||
|
28 10F-2 0.05230 0.00000 0.00000 0.01142 -0.00113
|
||
|
29 10F+3 0.00000 0.00546 -0.02125 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.01098 0.02855 0.00000 0.00000
|
||
|
31 2 S 1S 0.00000 -0.00562 -0.00615 0.00000 0.00000
|
||
|
32 2S 0.00000 0.07098 0.02251 0.00000 0.00000
|
||
|
33 3S 0.00000 0.03613 -0.03785 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.05454 0.07511 0.00000 0.00000
|
||
|
35 5S 0.00000 0.60242 -1.56574 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.01123 -0.07469 0.00000 0.00000
|
||
|
37 6PY 0.00000 -0.00228 -0.13836 0.00000 0.00000
|
||
|
38 6PZ 0.02002 0.00000 0.00000 0.12494 0.06022
|
||
|
39 7PX 0.00000 0.11467 0.48843 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.53365 0.54285 0.00000 0.00000
|
||
|
41 7PZ -0.06153 0.00000 0.00000 -1.10561 -0.34616
|
||
|
42 8PX 0.00000 -0.02176 0.03235 0.00000 0.00000
|
||
|
43 8PY 0.00000 -0.06433 0.12793 0.00000 0.00000
|
||
|
44 8PZ -0.01582 0.00000 0.00000 -0.02497 -0.04380
|
||
|
45 9PX 0.00000 -0.48406 -0.73723 0.00000 0.00000
|
||
|
46 9PY 0.00000 -0.36385 -1.80380 0.00000 0.00000
|
||
|
47 9PZ -0.49593 0.00000 0.00000 1.44802 0.33749
|
||
|
48 10D 0 0.00000 -0.35210 0.42313 0.00000 0.00000
|
||
|
49 10D+1 -0.20515 0.00000 0.00000 -0.08227 0.59527
|
||
|
50 10D-1 0.05628 0.00000 0.00000 -0.13259 0.39897
|
||
|
51 10D+2 0.00000 -0.10544 0.27801 0.00000 0.00000
|
||
|
52 10D-2 0.00000 -0.15177 0.11904 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.08912 0.00981 0.00000 0.00000
|
||
|
54 11D+1 -0.01473 0.00000 0.00000 -0.02756 0.09467
|
||
|
55 11D-1 0.07423 0.00000 0.00000 -0.04953 0.05232
|
||
|
56 11D+2 0.00000 -0.00867 -0.00853 0.00000 0.00000
|
||
|
57 11D-2 0.00000 -0.01811 0.05306 0.00000 0.00000
|
||
|
58 12F 0 0.00769 0.00000 0.00000 -0.00564 -0.01346
|
||
|
59 12F+1 0.00000 -0.00283 0.01183 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.01640 0.03827 0.00000 0.00000
|
||
|
61 12F+2 0.00002 0.00000 0.00000 -0.00364 -0.01494
|
||
|
62 12F-2 -0.02047 0.00000 0.00000 -0.00544 0.01733
|
||
|
63 12F+3 0.00000 0.01462 -0.00936 0.00000 0.00000
|
||
|
64 12F-3 0.00000 -0.02259 0.03459 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.06098 -0.03956 0.00000 0.00000
|
||
|
66 2S 0.00000 0.52879 0.09491 0.00000 0.00000
|
||
|
67 3S 0.00000 -0.40670 0.20244 0.00000 0.00000
|
||
|
68 4PX 0.00000 -0.00959 0.00568 0.00000 0.00000
|
||
|
69 4PY 0.00000 -0.00403 -0.01309 0.00000 0.00000
|
||
|
70 4PZ 0.00065 0.00000 0.00000 0.00973 -0.01325
|
||
|
71 5PX 0.00000 0.07574 -0.08086 0.00000 0.00000
|
||
|
72 5PY 0.00000 -0.00619 0.17100 0.00000 0.00000
|
||
|
73 5PZ -0.02168 0.00000 0.00000 -0.08598 0.18440
|
||
|
74 6D 0 0.00000 0.00021 -0.00209 0.00000 0.00000
|
||
|
75 6D+1 -0.00459 0.00000 0.00000 -0.00118 0.00741
|
||
|
76 6D-1 0.00352 0.00000 0.00000 -0.00256 0.00084
|
||
|
77 6D+2 0.00000 -0.00713 -0.00308 0.00000 0.00000
|
||
|
78 6D-2 0.00000 -0.00049 -0.00093 0.00000 0.00000
|
||
|
79 4 H 1S 0.00000 -0.04673 0.02039 0.00000 0.00000
|
||
|
80 2S 0.00000 -0.21744 -0.71750 0.00000 0.00000
|
||
|
81 3S 0.00000 -0.04925 -0.62813 0.00000 0.00000
|
||
|
82 4PX 0.00000 -0.00001 -0.00994 0.00000 0.00000
|
||
|
83 4PY 0.00000 0.01922 -0.00443 0.00000 0.00000
|
||
|
84 4PZ 0.01382 0.00000 0.00000 -0.00327 0.00520
|
||
|
85 5PX 0.00000 0.03202 -0.24295 0.00000 0.00000
|
||
|
86 5PY 0.00000 -0.16573 0.16102 0.00000 0.00000
|
||
|
87 5PZ 0.01619 0.00000 0.00000 0.03108 -0.04037
|
||
|
88 6D 0 0.00000 -0.01076 0.01429 0.00000 0.00000
|
||
|
89 6D+1 -0.00018 0.00000 0.00000 -0.00327 0.00032
|
||
|
90 6D-1 -0.01154 0.00000 0.00000 -0.00350 -0.00318
|
||
|
91 6D+2 0.00000 -0.00098 -0.01688 0.00000 0.00000
|
||
|
92 6D-2 0.00000 -0.00656 0.00964 0.00000 0.00000
|
||
|
93 5 H 1S -0.03347 0.00209 0.00109 0.00639 -0.04880
|
||
|
94 2S -1.62223 -0.30570 -0.14781 -0.13610 0.04919
|
||
|
95 3S -0.41469 0.00669 0.14290 -0.49068 0.24736
|
||
|
96 4PX 0.00876 -0.00006 0.00221 0.00108 -0.00324
|
||
|
97 4PY 0.00281 0.01031 0.00255 -0.00399 0.01515
|
||
|
98 4PZ 0.02948 0.00117 0.00497 -0.00208 0.00221
|
||
|
99 5PX 0.13368 0.01848 -0.02181 0.04153 -0.02404
|
||
|
100 5PY 0.16284 0.02583 0.03810 0.02693 -0.24790
|
||
|
101 5PZ 0.27918 0.00859 -0.00415 0.11010 -0.10961
|
||
|
102 6D 0 -0.01522 0.00483 -0.00053 -0.00507 0.00070
|
||
|
103 6D+1 -0.02210 0.00356 -0.00230 -0.00912 0.00658
|
||
|
104 6D-1 -0.01848 -0.00563 -0.00317 -0.00224 0.01131
|
||
|
105 6D+2 0.00131 -0.00097 -0.00250 -0.00182 -0.00732
|
||
|
106 6D-2 -0.00306 -0.00073 0.00151 0.00076 0.00729
|
||
|
107 6 H 1S 0.03347 0.00209 0.00109 -0.00639 0.04880
|
||
|
108 2S 1.62223 -0.30570 -0.14781 0.13610 -0.04919
|
||
|
109 3S 0.41469 0.00669 0.14290 0.49068 -0.24736
|
||
|
110 4PX -0.00876 -0.00006 0.00221 -0.00108 0.00324
|
||
|
111 4PY -0.00281 0.01031 0.00255 0.00399 -0.01515
|
||
|
112 4PZ 0.02948 -0.00117 -0.00497 -0.00208 0.00221
|
||
|
113 5PX -0.13368 0.01848 -0.02181 -0.04153 0.02404
|
||
|
114 5PY -0.16284 0.02583 0.03810 -0.02693 0.24790
|
||
|
115 5PZ 0.27918 -0.00859 0.00415 0.11010 -0.10961
|
||
|
116 6D 0 0.01522 0.00483 -0.00053 0.00507 -0.00070
|
||
|
117 6D+1 -0.02210 -0.00356 0.00230 -0.00912 0.00658
|
||
|
118 6D-1 -0.01848 0.00563 0.00317 -0.00224 0.01131
|
||
|
119 6D+2 -0.00131 -0.00097 -0.00250 0.00182 0.00732
|
||
|
120 6D-2 0.00306 -0.00073 0.00151 -0.00076 -0.00729
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.52716 0.55354 0.57067 0.62697 0.63156
|
||
|
1 1 C 1S 0.04783 0.02831 0.00000 0.12376 0.03224
|
||
|
2 2S -0.16083 -0.05888 0.00000 -0.19019 -0.04870
|
||
|
3 3S -0.08012 -0.04606 0.00000 -0.11550 -0.03250
|
||
|
4 4S 1.94196 1.73797 0.00000 5.93867 1.70346
|
||
|
5 5PX -0.05895 0.06895 0.00000 0.07865 -0.27112
|
||
|
6 5PY 0.09359 -0.00110 0.00000 -0.17164 -0.06307
|
||
|
7 5PZ 0.00000 0.00000 -0.12738 0.00000 0.00000
|
||
|
8 6PX 0.45695 -0.24906 0.00000 -0.11610 0.33659
|
||
|
9 6PY 0.16009 0.02084 0.00000 0.27624 0.11733
|
||
|
10 6PZ 0.00000 0.00000 0.48376 0.00000 0.00000
|
||
|
11 7PX 1.55342 -1.39643 0.00000 -0.63972 2.39999
|
||
|
12 7PY -1.43183 -0.64445 0.00000 1.73824 0.55289
|
||
|
13 7PZ 0.00000 0.00000 2.57444 0.00000 0.00000
|
||
|
14 8D 0 0.01599 0.00355 0.00000 0.00173 0.03762
|
||
|
15 8D+1 0.00000 0.00000 0.00902 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.03368 0.00000 0.00000
|
||
|
17 8D+2 0.01130 0.01254 0.00000 0.02596 -0.01637
|
||
|
18 8D-2 0.01989 -0.02594 0.00000 -0.00060 0.01891
|
||
|
19 9D 0 0.27747 -0.30830 0.00000 0.17455 0.63589
|
||
|
20 9D+1 0.00000 0.00000 0.56628 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.45457 0.00000 0.00000
|
||
|
22 9D+2 -0.42974 0.19236 0.00000 0.53447 -0.24493
|
||
|
23 9D-2 0.34980 -0.10841 0.00000 -0.08136 0.42445
|
||
|
24 10F 0 0.00000 0.00000 0.01733 0.00000 0.00000
|
||
|
25 10F+1 0.01587 0.01701 0.00000 0.07720 0.02715
|
||
|
26 10F-1 0.04770 -0.00305 0.00000 0.03079 0.03788
|
||
|
27 10F+2 0.00000 0.00000 0.01423 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.04337 0.00000 0.00000
|
||
|
29 10F+3 0.02039 -0.02366 0.00000 -0.03320 0.01086
|
||
|
30 10F-3 0.01054 0.02419 0.00000 0.04031 -0.00760
|
||
|
31 2 S 1S 0.00745 -0.00307 0.00000 -0.01696 -0.00334
|
||
|
32 2S 0.03290 0.03412 0.00000 -0.01852 0.00431
|
||
|
33 3S 0.18698 0.01428 0.00000 -0.31757 -0.04502
|
||
|
34 4S -0.00383 -0.03530 0.00000 -0.04908 -0.00161
|
||
|
35 5S -0.47332 0.17670 0.00000 0.78093 0.08866
|
||
|
36 6PX 0.07170 0.12923 0.00000 -0.01738 -0.00155
|
||
|
37 6PY -0.10848 -0.02791 0.00000 0.02822 0.01501
|
||
|
38 6PZ 0.00000 0.00000 -0.01986 0.00000 0.00000
|
||
|
39 7PX -0.17637 -0.43555 0.00000 0.29534 -0.07598
|
||
|
40 7PY 0.23936 0.02152 0.00000 -0.08935 -0.06008
|
||
|
41 7PZ 0.00000 0.00000 0.10859 0.00000 0.00000
|
||
|
42 8PX -0.06330 -0.11652 0.00000 -0.00933 0.01371
|
||
|
43 8PY 0.13058 0.04051 0.00000 -0.02605 -0.01253
|
||
|
44 8PZ 0.00000 0.00000 0.01974 0.00000 0.00000
|
||
|
45 9PX 1.37187 1.62510 0.00000 -0.31895 -0.18853
|
||
|
46 9PY -1.79912 -0.98580 0.00000 0.42308 0.05345
|
||
|
47 9PZ 0.00000 0.00000 -0.60020 0.00000 0.00000
|
||
|
48 10D 0 -0.02605 -0.27152 0.00000 0.06340 0.09998
|
||
|
49 10D+1 0.00000 0.00000 0.38042 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.57172 0.00000 0.00000
|
||
|
51 10D+2 0.75933 0.52541 0.00000 -0.01604 -0.11617
|
||
|
52 10D-2 -0.50376 0.44846 0.00000 -0.07847 0.11875
|
||
|
53 11D 0 -0.00065 -0.04928 0.00000 0.02252 0.00755
|
||
|
54 11D+1 0.00000 0.00000 0.09072 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.06302 0.00000 0.00000
|
||
|
56 11D+2 -0.00623 0.02559 0.00000 0.00187 -0.00988
|
||
|
57 11D-2 -0.06413 0.05850 0.00000 -0.01013 0.03041
|
||
|
58 12F 0 0.00000 0.00000 0.01313 0.00000 0.00000
|
||
|
59 12F+1 -0.04729 -0.04724 0.00000 -0.00971 0.00805
|
||
|
60 12F-1 0.02801 0.02616 0.00000 -0.01228 -0.00064
|
||
|
61 12F+2 0.00000 0.00000 0.01546 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 -0.02144 0.00000 0.00000
|
||
|
63 12F+3 0.07486 0.02772 0.00000 0.00622 0.00962
|
||
|
64 12F-3 0.03757 -0.00363 0.00000 -0.01940 -0.00355
|
||
|
65 3 H 1S 0.05101 0.07939 0.00000 -0.00522 0.00017
|
||
|
66 2S -0.56999 -0.12002 0.00000 -0.17382 0.13211
|
||
|
67 3S -1.55743 -1.40729 0.00000 0.33691 -0.02090
|
||
|
68 4PX -0.00953 -0.01921 0.00000 0.00200 -0.00600
|
||
|
69 4PY 0.00411 -0.00749 0.00000 0.00147 -0.00077
|
||
|
70 4PZ 0.00000 0.00000 -0.01224 0.00000 0.00000
|
||
|
71 5PX 0.41920 0.43095 0.00000 0.06217 0.03150
|
||
|
72 5PY -0.10168 0.08411 0.00000 -0.02801 0.07198
|
||
|
73 5PZ 0.00000 0.00000 0.21094 0.00000 0.00000
|
||
|
74 6D 0 0.01349 0.00754 0.00000 0.00506 0.00143
|
||
|
75 6D+1 0.00000 0.00000 0.00291 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
77 6D+2 -0.02208 -0.01664 0.00000 -0.01085 0.00570
|
||
|
78 6D-2 0.00674 0.01185 0.00000 0.00076 0.00252
|
||
|
79 4 H 1S -0.00198 0.05404 0.00000 0.09476 -0.07906
|
||
|
80 2S 1.01958 -0.82912 0.00000 -1.10905 0.50829
|
||
|
81 3S 1.32929 -0.88112 0.00000 -2.25636 1.97388
|
||
|
82 4PX 0.01058 -0.01317 0.00000 0.00262 -0.00975
|
||
|
83 4PY 0.00517 -0.01248 0.00000 0.01133 -0.00242
|
||
|
84 4PZ 0.00000 0.00000 0.00266 0.00000 0.00000
|
||
|
85 5PX 0.30334 -0.36797 0.00000 -0.92965 0.65465
|
||
|
86 5PY -0.19108 0.33741 0.00000 0.10130 -0.11904
|
||
|
87 5PZ 0.00000 0.00000 0.08703 0.00000 0.00000
|
||
|
88 6D 0 -0.01758 0.01996 0.00000 0.02241 -0.01761
|
||
|
89 6D+1 0.00000 0.00000 0.00656 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 -0.00291 0.00000 0.00000
|
||
|
91 6D+2 0.01042 -0.01442 0.00000 -0.04825 0.02722
|
||
|
92 6D-2 -0.01431 0.02010 0.00000 0.02319 -0.01485
|
||
|
93 5 H 1S 0.04073 0.00268 0.04561 0.05649 0.06735
|
||
|
94 2S -0.58458 0.09789 -1.09242 -0.85038 -0.68447
|
||
|
95 3S -0.44722 0.37715 -1.59151 -1.34450 -1.62654
|
||
|
96 4PX 0.00407 -0.00042 0.00614 -0.00396 0.01481
|
||
|
97 4PY -0.01219 0.00355 -0.01061 0.00924 0.00519
|
||
|
98 4PZ 0.00856 -0.00307 0.01267 0.00425 -0.01208
|
||
|
99 5PX 0.21557 -0.06345 0.15379 0.35430 0.06113
|
||
|
100 5PY 0.24141 -0.08814 0.35737 0.13531 0.15683
|
||
|
101 5PZ 0.22265 0.06291 0.40866 0.47028 0.65562
|
||
|
102 6D 0 -0.01081 -0.00861 -0.01674 -0.01732 -0.02906
|
||
|
103 6D+1 -0.02108 0.00446 -0.02181 -0.02448 -0.01661
|
||
|
104 6D-1 -0.00917 0.00312 -0.02120 -0.02038 -0.01487
|
||
|
105 6D+2 0.00400 -0.00117 0.00767 -0.01036 0.00120
|
||
|
106 6D-2 -0.01114 0.00077 -0.00822 -0.00964 -0.01547
|
||
|
107 6 H 1S 0.04073 0.00268 -0.04561 0.05649 0.06735
|
||
|
108 2S -0.58458 0.09789 1.09242 -0.85038 -0.68447
|
||
|
109 3S -0.44722 0.37715 1.59151 -1.34450 -1.62654
|
||
|
110 4PX 0.00407 -0.00042 -0.00614 -0.00396 0.01481
|
||
|
111 4PY -0.01219 0.00355 0.01061 0.00924 0.00519
|
||
|
112 4PZ -0.00856 0.00307 0.01267 -0.00425 0.01208
|
||
|
113 5PX 0.21557 -0.06345 -0.15379 0.35430 0.06113
|
||
|
114 5PY 0.24141 -0.08814 -0.35737 0.13531 0.15683
|
||
|
115 5PZ -0.22265 -0.06291 0.40866 -0.47028 -0.65562
|
||
|
116 6D 0 -0.01081 -0.00861 0.01674 -0.01732 -0.02906
|
||
|
117 6D+1 0.02108 -0.00446 -0.02181 0.02448 0.01661
|
||
|
118 6D-1 0.00917 -0.00312 -0.02120 0.02038 0.01487
|
||
|
119 6D+2 0.00400 -0.00117 -0.00767 -0.01036 0.00120
|
||
|
120 6D-2 -0.01114 0.00077 0.00822 -0.00964 -0.01547
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.64552 0.65213 0.78425 0.88056 0.90233
|
||
|
1 1 C 1S 0.00000 -0.06280 0.00847 -0.01130 0.00308
|
||
|
2 2S 0.00000 0.20286 -0.14718 0.05576 -0.04546
|
||
|
3 3S 0.00000 0.06039 -0.17546 0.07116 -0.06879
|
||
|
4 4S 0.00000 -0.83137 6.16352 -2.78777 2.57185
|
||
|
5 5PX 0.00000 -0.00018 -0.00427 -0.05429 0.03646
|
||
|
6 5PY 0.00000 -0.06268 0.08976 -0.03172 0.01367
|
||
|
7 5PZ -0.26969 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.10257 -0.17505 0.03511 0.26427
|
||
|
9 6PY 0.00000 -0.05487 0.82121 -0.31003 0.16183
|
||
|
10 6PZ 0.33036 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.51045 -0.47291 0.11130 1.11836
|
||
|
12 7PY 0.00000 0.98073 -0.70937 1.25124 -0.52412
|
||
|
13 7PZ 2.25937 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.01243 0.01642 -0.00009 0.00983
|
||
|
15 8D+1 0.03812 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.01591 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.00908 0.01847 -0.01013 0.00872
|
||
|
18 8D-2 0.00000 -0.00314 0.01010 -0.00146 -0.01428
|
||
|
19 9D 0 0.00000 0.24185 -0.04970 -0.03320 0.24316
|
||
|
20 9D+1 0.54505 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.45574 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.09814 0.28287 -0.06488 -0.13863
|
||
|
23 9D-2 0.00000 0.12564 -0.09829 -0.10745 0.11987
|
||
|
24 10F 0 0.00898 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00896 0.09528 -0.04004 0.02667
|
||
|
26 10F-1 0.00000 -0.00367 0.04331 -0.02391 0.04970
|
||
|
27 10F+2 0.00478 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.02861 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00332 -0.03978 0.01029 -0.02142
|
||
|
30 10F-3 0.00000 -0.02031 0.06274 -0.01885 0.00164
|
||
|
31 2 S 1S 0.00000 -0.06744 0.00459 -0.03323 0.01880
|
||
|
32 2S 0.00000 -0.08733 0.03235 -0.14096 0.07193
|
||
|
33 3S 0.00000 -1.30201 0.14877 -0.86430 0.47356
|
||
|
34 4S 0.00000 -0.23051 0.05493 -0.23237 0.12897
|
||
|
35 5S 0.00000 3.86568 -1.77637 3.88771 -2.25338
|
||
|
36 6PX 0.00000 0.07460 -0.01806 -0.02275 0.01601
|
||
|
37 6PY 0.00000 0.05060 0.01997 0.01222 -0.01353
|
||
|
38 6PZ 0.00230 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.33679 -0.09331 0.77070 -0.19108
|
||
|
40 7PY 0.00000 -0.01843 -0.57597 0.12024 -0.06951
|
||
|
41 7PZ -0.07987 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 -0.13443 0.03533 -0.05515 -0.01099
|
||
|
43 8PY 0.00000 -0.08230 0.04644 -0.04176 0.03331
|
||
|
44 8PZ 0.00572 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.93995 0.29709 0.99564 -0.98524
|
||
|
46 9PY 0.00000 0.55162 -0.70734 0.86123 -0.48772
|
||
|
47 9PZ -0.06899 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.07117 -0.25797 -0.83005 0.25547
|
||
|
49 10D+1 -0.03585 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.25192 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.33350 0.05942 1.09766 -0.07761
|
||
|
52 10D-2 0.00000 -0.14641 -0.23135 -0.22418 -0.19690
|
||
|
53 11D 0 0.00000 0.05248 -0.06155 -0.06186 -0.01008
|
||
|
54 11D+1 -0.01720 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.04998 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.03277 -0.02203 0.10634 -0.00178
|
||
|
57 11D-2 0.00000 -0.02095 -0.00675 0.00009 -0.11465
|
||
|
58 12F 0 0.00635 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.07275 0.00059 -0.05213 0.00444
|
||
|
60 12F-1 0.00000 -0.01673 0.02980 -0.01057 0.04173
|
||
|
61 12F+2 0.01052 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.01221 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.08517 -0.00995 0.08348 -0.08417
|
||
|
64 12F-3 0.00000 -0.06495 0.02825 -0.03767 0.00740
|
||
|
65 3 H 1S 0.00000 0.08576 -0.03965 0.01545 -0.00241
|
||
|
66 2S 0.00000 -0.48227 -0.23434 -2.45364 0.76425
|
||
|
67 3S 0.00000 -1.58609 -0.01133 -0.09755 0.31706
|
||
|
68 4PX 0.00000 -0.01585 0.00518 0.02768 0.00576
|
||
|
69 4PY 0.00000 0.00037 -0.02208 0.00696 0.02512
|
||
|
70 4PZ 0.00426 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PX 0.00000 0.68943 -0.09669 0.32226 -0.33806
|
||
|
72 5PY 0.00000 -0.09927 0.30252 -0.17644 -0.40915
|
||
|
73 5PZ -0.06232 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D 0 0.00000 0.02912 -0.00622 0.03364 -0.01635
|
||
|
75 6D+1 0.00020 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00328 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6D+2 0.00000 -0.04157 -0.00677 -0.05201 0.01592
|
||
|
78 6D-2 0.00000 0.01241 -0.00788 0.01534 -0.00091
|
||
|
79 4 H 1S 0.00000 -0.03131 -0.04530 -0.01304 0.01068
|
||
|
80 2S 0.00000 0.05588 -2.11255 0.51629 0.28717
|
||
|
81 3S 0.00000 0.40811 -0.63954 0.34155 0.09246
|
||
|
82 4PX 0.00000 -0.00407 -0.04136 0.00149 -0.01249
|
||
|
83 4PY 0.00000 0.00566 0.01586 0.00575 -0.04761
|
||
|
84 4PZ 0.02503 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.22291 -0.40619 0.33276 0.20114
|
||
|
86 5PY 0.00000 -0.06791 0.05510 -0.18108 0.70661
|
||
|
87 5PZ -0.36665 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D 0 0.00000 -0.00951 0.02459 -0.01826 0.00474
|
||
|
89 6D+1 -0.01706 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 -0.00975 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00595 -0.04051 0.00986 0.00890
|
||
|
92 6D-2 0.00000 0.00171 0.02010 -0.01777 0.01667
|
||
|
93 5 H 1S 0.07711 -0.04668 -0.02464 0.00419 -0.01551
|
||
|
94 2S -0.62295 -0.54848 -1.48432 0.58885 -0.96575
|
||
|
95 3S -1.94139 -0.07064 -0.40300 -0.17371 -0.26454
|
||
|
96 4PX -0.01623 0.00706 0.01325 -0.00929 0.01695
|
||
|
97 4PY 0.00676 0.01153 0.00630 0.01088 0.02245
|
||
|
98 4PZ -0.00226 0.01035 0.02804 -0.01758 0.00093
|
||
|
99 5PX 0.50257 -0.01798 0.09634 -0.04831 0.00844
|
||
|
100 5PY 0.13615 -0.07949 0.19516 -0.23402 -0.20703
|
||
|
101 5PZ 0.53332 -0.09900 0.22503 -0.00371 0.32383
|
||
|
102 6D 0 -0.01579 0.00310 -0.02302 0.00168 -0.01657
|
||
|
103 6D+1 -0.02921 0.00191 -0.02436 0.01140 -0.01501
|
||
|
104 6D-1 -0.02089 -0.00062 -0.02565 0.01141 -0.00046
|
||
|
105 6D+2 -0.01060 -0.00284 -0.00109 -0.00047 0.00060
|
||
|
106 6D-2 -0.00697 -0.00331 -0.00967 -0.00015 -0.01201
|
||
|
107 6 H 1S -0.07711 -0.04668 -0.02464 0.00419 -0.01551
|
||
|
108 2S 0.62295 -0.54848 -1.48432 0.58885 -0.96575
|
||
|
109 3S 1.94139 -0.07064 -0.40300 -0.17371 -0.26454
|
||
|
110 4PX 0.01623 0.00706 0.01325 -0.00929 0.01695
|
||
|
111 4PY -0.00676 0.01153 0.00630 0.01088 0.02245
|
||
|
112 4PZ -0.00226 -0.01035 -0.02804 0.01758 -0.00093
|
||
|
113 5PX -0.50257 -0.01798 0.09634 -0.04831 0.00844
|
||
|
114 5PY -0.13615 -0.07949 0.19516 -0.23402 -0.20703
|
||
|
115 5PZ 0.53332 0.09900 -0.22503 0.00371 -0.32383
|
||
|
116 6D 0 0.01579 0.00310 -0.02302 0.00168 -0.01657
|
||
|
117 6D+1 -0.02921 -0.00191 0.02436 -0.01140 0.01501
|
||
|
118 6D-1 -0.02089 0.00062 0.02565 -0.01141 0.00046
|
||
|
119 6D+2 0.01060 -0.00284 -0.00109 -0.00047 0.00060
|
||
|
120 6D-2 0.00697 -0.00331 -0.00967 -0.00015 -0.01201
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.91680 1.00494 1.03552 1.08672 1.10863
|
||
|
1 1 C 1S 0.00000 0.04575 0.00000 0.00000 0.01498
|
||
|
2 2S 0.00000 -0.13911 0.00000 0.00000 -0.10980
|
||
|
3 3S 0.00000 0.05108 0.00000 0.00000 -0.07235
|
||
|
4 4S 0.00000 -3.81100 0.00000 0.00000 1.51354
|
||
|
5 5PX 0.00000 0.01179 0.00000 0.00000 -0.10623
|
||
|
6 5PY 0.00000 0.08570 0.00000 0.00000 0.07168
|
||
|
7 5PZ 0.05756 0.00000 0.01659 0.01405 0.00000
|
||
|
8 6PX 0.00000 0.09442 0.00000 0.00000 -0.05860
|
||
|
9 6PY 0.00000 0.55138 0.00000 0.00000 0.46344
|
||
|
10 6PZ 0.27524 0.00000 0.07470 0.04401 0.00000
|
||
|
11 7PX 0.00000 0.39844 0.00000 0.00000 -0.42204
|
||
|
12 7PY 0.00000 0.82631 0.00000 0.00000 -0.01095
|
||
|
13 7PZ 1.13829 0.00000 0.31138 0.24557 0.00000
|
||
|
14 8D 0 0.00000 -0.01046 0.00000 0.00000 -0.01785
|
||
|
15 8D+1 0.00629 0.00000 0.00153 0.00315 0.00000
|
||
|
16 8D-1 -0.00467 0.00000 0.00273 0.00394 0.00000
|
||
|
17 8D+2 0.00000 -0.01577 0.00000 0.00000 0.01699
|
||
|
18 8D-2 0.00000 0.00075 0.00000 0.00000 -0.02819
|
||
|
19 9D 0 0.00000 -0.03889 0.00000 0.00000 0.44162
|
||
|
20 9D+1 0.19671 0.00000 0.01486 -0.09844 0.00000
|
||
|
21 9D-1 0.03269 0.00000 -0.02330 -0.07427 0.00000
|
||
|
22 9D+2 0.00000 -0.32264 0.00000 0.00000 -0.37883
|
||
|
23 9D-2 0.00000 -0.11087 0.00000 0.00000 0.41543
|
||
|
24 10F 0 -0.01525 0.00000 0.05386 -0.04099 0.00000
|
||
|
25 10F+1 0.00000 -0.03707 0.00000 0.00000 0.01457
|
||
|
26 10F-1 0.00000 -0.02178 0.00000 0.00000 0.04635
|
||
|
27 10F+2 -0.01947 0.00000 -0.03744 0.03455 0.00000
|
||
|
28 10F-2 0.02485 0.00000 -0.00290 0.00317 0.00000
|
||
|
29 10F+3 0.00000 0.01359 0.00000 0.00000 0.00243
|
||
|
30 10F-3 0.00000 -0.02503 0.00000 0.00000 0.00762
|
||
|
31 2 S 1S 0.00000 -0.04981 0.00000 0.00000 -0.00489
|
||
|
32 2S 0.00000 -0.20438 0.00000 0.00000 -0.02395
|
||
|
33 3S 0.00000 -1.26958 0.00000 0.00000 -0.13191
|
||
|
34 4S 0.00000 -0.26261 0.00000 0.00000 -0.02547
|
||
|
35 5S 0.00000 4.60028 0.00000 0.00000 0.27715
|
||
|
36 6PX 0.00000 0.02710 0.00000 0.00000 -0.01547
|
||
|
37 6PY 0.00000 -0.07331 0.00000 0.00000 -0.03515
|
||
|
38 6PZ 0.00564 0.00000 0.01773 0.02440 0.00000
|
||
|
39 7PX 0.00000 0.78805 0.00000 0.00000 0.20772
|
||
|
40 7PY 0.00000 -0.05020 0.00000 0.00000 -0.00706
|
||
|
41 7PZ 0.20962 0.00000 -0.09085 -0.12280 0.00000
|
||
|
42 8PX 0.00000 -0.11199 0.00000 0.00000 0.00279
|
||
|
43 8PY 0.00000 0.10742 0.00000 0.00000 0.05007
|
||
|
44 8PZ -0.03660 0.00000 -0.01499 -0.02279 0.00000
|
||
|
45 9PX 0.00000 0.23254 0.00000 0.00000 0.56113
|
||
|
46 9PY 0.00000 1.83006 0.00000 0.00000 0.25772
|
||
|
47 9PZ -0.55336 0.00000 -0.33492 -0.40338 0.00000
|
||
|
48 10D 0 0.00000 -0.82797 0.00000 0.00000 -0.22804
|
||
|
49 10D+1 0.10166 0.00000 -0.49482 -0.64068 0.00000
|
||
|
50 10D-1 -0.68074 0.00000 -0.07681 -0.06364 0.00000
|
||
|
51 10D+2 0.00000 -0.48743 0.00000 0.00000 0.21873
|
||
|
52 10D-2 0.00000 -0.30348 0.00000 0.00000 0.99514
|
||
|
53 11D 0 0.00000 -0.07226 0.00000 0.00000 -0.03340
|
||
|
54 11D+1 -0.02059 0.00000 -0.04031 -0.07152 0.00000
|
||
|
55 11D-1 -0.14091 0.00000 -0.03353 -0.03874 0.00000
|
||
|
56 11D+2 0.00000 -0.13573 0.00000 0.00000 -0.02669
|
||
|
57 11D-2 0.00000 -0.01688 0.00000 0.00000 0.12932
|
||
|
58 12F 0 -0.03120 0.00000 -0.02747 -0.01674 0.00000
|
||
|
59 12F+1 0.00000 -0.05960 0.00000 0.00000 -0.00236
|
||
|
60 12F-1 0.00000 0.02092 0.00000 0.00000 0.05608
|
||
|
61 12F+2 -0.03492 0.00000 0.00715 0.00004 0.00000
|
||
|
62 12F-2 0.02557 0.00000 -0.00472 -0.00450 0.00000
|
||
|
63 12F+3 0.00000 0.05918 0.00000 0.00000 0.02805
|
||
|
64 12F-3 0.00000 -0.02652 0.00000 0.00000 0.02357
|
||
|
65 3 H 1S 0.00000 -0.00145 0.00000 0.00000 0.00884
|
||
|
66 2S 0.00000 -0.84350 0.00000 0.00000 -0.31588
|
||
|
67 3S 0.00000 -0.66776 0.00000 0.00000 -0.26046
|
||
|
68 4PX 0.00000 -0.01586 0.00000 0.00000 0.00784
|
||
|
69 4PY 0.00000 0.00177 0.00000 0.00000 0.08998
|
||
|
70 4PZ 0.02014 0.00000 -0.06522 -0.08026 0.00000
|
||
|
71 5PX 0.00000 0.79610 0.00000 0.00000 0.03079
|
||
|
72 5PY 0.00000 -0.08903 0.00000 0.00000 -1.11993
|
||
|
73 5PZ -0.28597 0.00000 0.78518 1.05099 0.00000
|
||
|
74 6D 0 0.00000 0.02514 0.00000 0.00000 0.00919
|
||
|
75 6D+1 0.00525 0.00000 -0.00791 -0.00876 0.00000
|
||
|
76 6D-1 -0.00296 0.00000 0.00304 -0.00209 0.00000
|
||
|
77 6D+2 0.00000 -0.04917 0.00000 0.00000 0.00118
|
||
|
78 6D-2 0.00000 0.00546 0.00000 0.00000 0.01737
|
||
|
79 4 H 1S 0.00000 -0.00152 0.00000 0.00000 0.02399
|
||
|
80 2S 0.00000 0.99346 0.00000 0.00000 -0.13451
|
||
|
81 3S 0.00000 0.09707 0.00000 0.00000 -0.17595
|
||
|
82 4PX 0.00000 0.01901 0.00000 0.00000 0.01833
|
||
|
83 4PY 0.00000 -0.00802 0.00000 0.00000 0.01041
|
||
|
84 4PZ 0.02027 0.00000 -0.03534 0.03891 0.00000
|
||
|
85 5PX 0.00000 0.03524 0.00000 0.00000 -0.01084
|
||
|
86 5PY 0.00000 0.03333 0.00000 0.00000 -0.21590
|
||
|
87 5PZ -0.21627 0.00000 0.51318 -0.62873 0.00000
|
||
|
88 6D 0 0.00000 -0.01267 0.00000 0.00000 0.00536
|
||
|
89 6D+1 -0.00405 0.00000 0.00829 -0.01577 0.00000
|
||
|
90 6D-1 -0.00857 0.00000 -0.01918 0.00622 0.00000
|
||
|
91 6D+2 0.00000 -0.00846 0.00000 0.00000 -0.00617
|
||
|
92 6D-2 0.00000 -0.01221 0.00000 0.00000 0.00668
|
||
|
93 5 H 1S -0.00821 0.00072 0.00666 0.01004 -0.03827
|
||
|
94 2S -0.66863 0.59223 -0.12520 0.00392 -0.63172
|
||
|
95 3S -0.22416 -0.03619 -0.07522 -0.07622 -0.14925
|
||
|
96 4PX -0.01155 -0.00473 -0.04241 0.01789 -0.02067
|
||
|
97 4PY 0.03692 0.00270 0.00435 0.00737 0.01483
|
||
|
98 4PZ -0.00112 -0.01799 0.02206 -0.01842 0.02733
|
||
|
99 5PX 0.22197 0.00065 0.61908 -0.31963 0.53368
|
||
|
100 5PY -0.50447 -0.07726 -0.04248 -0.12018 -0.04678
|
||
|
101 5PZ 0.18447 0.06762 -0.29246 0.26309 -0.03581
|
||
|
102 6D 0 -0.00750 -0.00305 0.00914 -0.00255 -0.00002
|
||
|
103 6D+1 -0.01005 0.00128 -0.00869 0.00172 -0.02482
|
||
|
104 6D-1 0.00121 0.00695 0.00603 -0.00551 -0.00154
|
||
|
105 6D+2 -0.00492 -0.01225 -0.00165 0.00186 -0.01568
|
||
|
106 6D-2 0.00642 0.00001 -0.01379 0.01026 -0.00742
|
||
|
107 6 H 1S 0.00821 0.00072 -0.00666 -0.01004 -0.03827
|
||
|
108 2S 0.66863 0.59223 0.12520 -0.00392 -0.63172
|
||
|
109 3S 0.22416 -0.03619 0.07522 0.07622 -0.14925
|
||
|
110 4PX 0.01155 -0.00473 0.04241 -0.01789 -0.02067
|
||
|
111 4PY -0.03692 0.00270 -0.00435 -0.00737 0.01483
|
||
|
112 4PZ -0.00112 0.01799 0.02206 -0.01842 -0.02733
|
||
|
113 5PX -0.22197 0.00065 -0.61908 0.31963 0.53368
|
||
|
114 5PY 0.50447 -0.07726 0.04248 0.12018 -0.04678
|
||
|
115 5PZ 0.18447 -0.06762 -0.29246 0.26309 0.03581
|
||
|
116 6D 0 0.00750 -0.00305 -0.00914 0.00255 -0.00002
|
||
|
117 6D+1 -0.01005 -0.00128 -0.00869 0.00172 0.02482
|
||
|
118 6D-1 0.00121 -0.00695 0.00603 -0.00551 0.00154
|
||
|
119 6D+2 0.00492 -0.01225 0.00165 -0.00186 -0.01568
|
||
|
120 6D-2 -0.00642 0.00001 0.01379 -0.01026 -0.00742
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.16440 1.17357 1.23244 1.26354 1.27737
|
||
|
1 1 C 1S 0.00000 0.00072 0.02741 -0.00461 0.00000
|
||
|
2 2S 0.00000 0.00955 0.03745 -0.02647 0.00000
|
||
|
3 3S 0.00000 0.01794 0.05548 -0.03089 0.00000
|
||
|
4 4S 0.00000 -0.81701 -2.65634 1.30675 0.00000
|
||
|
5 5PX 0.00000 0.11492 0.00093 0.04687 0.00000
|
||
|
6 5PY 0.00000 0.04261 0.21443 0.00049 0.00000
|
||
|
7 5PZ -0.11863 0.00000 0.00000 0.00000 0.09077
|
||
|
8 6PX 0.00000 1.46132 -0.15540 0.05225 0.00000
|
||
|
9 6PY 0.00000 0.19062 0.71720 -0.01518 0.00000
|
||
|
10 6PZ -1.44414 0.00000 0.00000 0.00000 -0.14995
|
||
|
11 7PX 0.00000 2.00192 -0.10770 1.67637 0.00000
|
||
|
12 7PY 0.00000 0.85291 2.75852 -0.56796 0.00000
|
||
|
13 7PZ -2.16002 0.00000 0.00000 0.00000 1.79069
|
||
|
14 8D 0 0.00000 0.01863 -0.00856 0.00722 0.00000
|
||
|
15 8D+1 -0.01594 0.00000 0.00000 0.00000 0.01187
|
||
|
16 8D-1 -0.00452 0.00000 0.00000 0.00000 0.00308
|
||
|
17 8D+2 0.00000 -0.01105 -0.02229 0.00799 0.00000
|
||
|
18 8D-2 0.00000 0.00334 0.00613 -0.00107 0.00000
|
||
|
19 9D 0 0.00000 1.52865 0.27480 -0.32136 0.00000
|
||
|
20 9D+1 -1.63850 0.00000 0.00000 0.00000 -0.74394
|
||
|
21 9D-1 -1.13815 0.00000 0.00000 0.00000 -1.03552
|
||
|
22 9D+2 0.00000 -0.86405 1.28414 -0.19886 0.00000
|
||
|
23 9D-2 0.00000 0.94928 -0.31030 -0.93602 0.00000
|
||
|
24 10F 0 -0.02677 0.00000 0.00000 0.00000 0.02088
|
||
|
25 10F+1 0.00000 0.00060 0.02512 0.00410 0.00000
|
||
|
26 10F-1 0.00000 0.07478 -0.04662 -0.04067 0.00000
|
||
|
27 10F+2 -0.02314 0.00000 0.00000 0.00000 0.03696
|
||
|
28 10F-2 -0.09727 0.00000 0.00000 0.00000 -0.08696
|
||
|
29 10F+3 0.00000 0.04994 -0.01176 0.03165 0.00000
|
||
|
30 10F-3 0.00000 -0.05966 -0.01163 0.06737 0.00000
|
||
|
31 2 S 1S 0.00000 -0.00448 0.01378 0.00968 0.00000
|
||
|
32 2S 0.00000 -0.03251 -0.04658 0.04959 0.00000
|
||
|
33 3S 0.00000 -0.15181 0.12119 0.26795 0.00000
|
||
|
34 4S 0.00000 -0.06821 -0.12268 0.04222 0.00000
|
||
|
35 5S 0.00000 1.23187 3.05695 -0.81484 0.00000
|
||
|
36 6PX 0.00000 -0.01278 -0.00216 0.05144 0.00000
|
||
|
37 6PY 0.00000 -0.00434 -0.04570 -0.00365 0.00000
|
||
|
38 6PZ 0.00860 0.00000 0.00000 0.00000 0.04971
|
||
|
39 7PX 0.00000 0.10895 -0.00780 -0.00430 0.00000
|
||
|
40 7PY 0.00000 0.25184 1.44693 -0.26862 0.00000
|
||
|
41 7PZ -0.06843 0.00000 0.00000 0.00000 -0.22351
|
||
|
42 8PX 0.00000 0.01147 0.01460 -0.08422 0.00000
|
||
|
43 8PY 0.00000 -0.02551 -0.07801 0.03640 0.00000
|
||
|
44 8PZ -0.00784 0.00000 0.00000 0.00000 -0.06532
|
||
|
45 9PX 0.00000 -0.02816 -0.30682 -0.10968 0.00000
|
||
|
46 9PY 0.00000 0.28215 1.27770 -0.49697 0.00000
|
||
|
47 9PZ 0.34429 0.00000 0.00000 0.00000 -0.37542
|
||
|
48 10D 0 0.00000 -0.31790 -0.42246 0.15342 0.00000
|
||
|
49 10D+1 0.20572 0.00000 0.00000 0.00000 0.16295
|
||
|
50 10D-1 -0.06211 0.00000 0.00000 0.00000 -0.66875
|
||
|
51 10D+2 0.00000 0.07961 -1.06795 0.42813 0.00000
|
||
|
52 10D-2 0.00000 -0.00908 -0.12515 -0.38305 0.00000
|
||
|
53 11D 0 0.00000 -0.01750 0.10870 0.09805 0.00000
|
||
|
54 11D+1 0.01329 0.00000 0.00000 0.00000 0.08383
|
||
|
55 11D-1 0.03857 0.00000 0.00000 0.00000 0.01190
|
||
|
56 11D+2 0.00000 0.06007 0.06108 -0.07132 0.00000
|
||
|
57 11D-2 0.00000 -0.03003 0.00687 0.11489 0.00000
|
||
|
58 12F 0 -0.01029 0.00000 0.00000 0.00000 -0.01356
|
||
|
59 12F+1 0.00000 0.01768 0.00971 -0.00928 0.00000
|
||
|
60 12F-1 0.00000 0.03515 -0.05543 -0.01457 0.00000
|
||
|
61 12F+2 -0.01000 0.00000 0.00000 0.00000 -0.03745
|
||
|
62 12F-2 -0.06280 0.00000 0.00000 0.00000 -0.08945
|
||
|
63 12F+3 0.00000 0.02693 -0.01589 -0.02635 0.00000
|
||
|
64 12F-3 0.00000 -0.02132 -0.02446 0.01728 0.00000
|
||
|
65 3 H 1S 0.00000 0.04282 -0.03849 -0.08673 0.00000
|
||
|
66 2S 0.00000 -0.47839 0.32736 0.00042 0.00000
|
||
|
67 3S 0.00000 -0.03296 0.14080 -0.49399 0.00000
|
||
|
68 4PX 0.00000 -0.00079 -0.01784 0.00352 0.00000
|
||
|
69 4PY 0.00000 -0.00461 -0.00124 0.02630 0.00000
|
||
|
70 4PZ 0.00733 0.00000 0.00000 0.00000 0.01035
|
||
|
71 5PX 0.00000 0.01870 0.09155 0.26795 0.00000
|
||
|
72 5PY 0.00000 0.05422 0.06058 -0.49028 0.00000
|
||
|
73 5PZ -0.07842 0.00000 0.00000 0.00000 -0.08678
|
||
|
74 6D 0 0.00000 0.01616 -0.00634 -0.01091 0.00000
|
||
|
75 6D+1 0.00469 0.00000 0.00000 0.00000 -0.00285
|
||
|
76 6D-1 -0.01401 0.00000 0.00000 0.00000 -0.00817
|
||
|
77 6D+2 0.00000 0.00554 0.00426 -0.02864 0.00000
|
||
|
78 6D-2 0.00000 0.01234 -0.01171 -0.00880 0.00000
|
||
|
79 4 H 1S 0.00000 -0.06798 0.06022 0.00473 0.00000
|
||
|
80 2S 0.00000 3.22380 -0.76530 -0.09580 0.00000
|
||
|
81 3S 0.00000 0.33683 -0.02231 0.88171 0.00000
|
||
|
82 4PX 0.00000 0.08220 -0.02977 -0.00031 0.00000
|
||
|
83 4PY 0.00000 0.01132 0.05386 0.06325 0.00000
|
||
|
84 4PZ -0.02893 0.00000 0.00000 0.00000 0.05932
|
||
|
85 5PX 0.00000 0.32859 -0.01068 -0.35493 0.00000
|
||
|
86 5PY 0.00000 -0.47864 -0.55316 -0.94184 0.00000
|
||
|
87 5PZ 0.27472 0.00000 0.00000 0.00000 -1.05173
|
||
|
88 6D 0 0.00000 -0.02908 -0.00599 0.01033 0.00000
|
||
|
89 6D+1 -0.03007 0.00000 0.00000 0.00000 -0.03361
|
||
|
90 6D-1 0.00800 0.00000 0.00000 0.00000 0.00227
|
||
|
91 6D+2 0.00000 0.04118 0.00112 -0.02863 0.00000
|
||
|
92 6D-2 0.00000 -0.01909 0.00340 -0.03620 0.00000
|
||
|
93 5 H 1S -0.05872 0.04711 0.04568 -0.03110 -0.01821
|
||
|
94 2S 2.76638 -1.56080 0.02200 -0.10254 0.45817
|
||
|
95 3S 0.33702 -0.20312 -0.14308 -0.42316 -0.85189
|
||
|
96 4PX -0.02598 0.03763 -0.00125 0.02674 -0.03137
|
||
|
97 4PY -0.00529 0.01975 0.04081 -0.03079 -0.05690
|
||
|
98 4PZ -0.06740 0.02158 -0.00939 -0.02240 -0.00346
|
||
|
99 5PX -0.14060 -0.11706 -0.06621 -0.56198 0.23344
|
||
|
100 5PY -0.32117 -0.04018 -0.49523 0.36590 0.62327
|
||
|
101 5PZ -0.14830 0.23294 0.05938 0.20907 -0.59264
|
||
|
102 6D 0 0.03499 0.00352 0.00678 -0.00384 0.02941
|
||
|
103 6D+1 0.01793 -0.02622 0.01788 0.00541 0.00874
|
||
|
104 6D-1 0.02065 -0.00377 -0.00887 -0.00938 -0.01278
|
||
|
105 6D+2 -0.00090 -0.01413 0.01073 0.00612 -0.00025
|
||
|
106 6D-2 0.00388 -0.01456 -0.00159 -0.00481 -0.00970
|
||
|
107 6 H 1S 0.05872 0.04711 0.04568 -0.03110 0.01821
|
||
|
108 2S -2.76638 -1.56080 0.02200 -0.10254 -0.45817
|
||
|
109 3S -0.33702 -0.20312 -0.14308 -0.42316 0.85189
|
||
|
110 4PX 0.02598 0.03763 -0.00125 0.02674 0.03137
|
||
|
111 4PY 0.00529 0.01975 0.04081 -0.03079 0.05690
|
||
|
112 4PZ -0.06740 -0.02158 0.00939 0.02240 -0.00346
|
||
|
113 5PX 0.14060 -0.11706 -0.06621 -0.56198 -0.23344
|
||
|
114 5PY 0.32117 -0.04018 -0.49523 0.36590 -0.62327
|
||
|
115 5PZ -0.14830 -0.23294 -0.05938 -0.20907 -0.59264
|
||
|
116 6D 0 -0.03499 0.00352 0.00678 -0.00384 -0.02941
|
||
|
117 6D+1 0.01793 0.02622 -0.01788 -0.00541 0.00874
|
||
|
118 6D-1 0.02065 0.00377 0.00887 0.00938 -0.01278
|
||
|
119 6D+2 0.00090 -0.01413 0.01073 0.00612 0.00025
|
||
|
120 6D-2 -0.00388 -0.01456 -0.00159 -0.00481 0.00970
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.34715 1.44482 1.47400 1.51697 1.51868
|
||
|
1 1 C 1S -0.03240 0.00457 0.00000 0.00000 -0.00590
|
||
|
2 2S 0.06213 0.02333 0.00000 0.00000 0.09489
|
||
|
3 3S 0.00311 0.04228 0.00000 0.00000 0.06645
|
||
|
4 4S 2.42874 -0.60041 0.00000 0.00000 -0.36291
|
||
|
5 5PX 0.01608 -0.03899 0.00000 0.00000 0.15153
|
||
|
6 5PY 0.00611 0.02551 0.00000 0.00000 0.00017
|
||
|
7 5PZ 0.00000 0.00000 -0.02109 -0.27550 0.00000
|
||
|
8 6PX 0.28989 -1.94806 0.00000 0.00000 3.17176
|
||
|
9 6PY 0.05152 0.30713 0.00000 0.00000 0.37589
|
||
|
10 6PZ 0.00000 0.00000 1.02403 -4.77463 0.00000
|
||
|
11 7PX -0.21870 -0.70324 0.00000 0.00000 1.07023
|
||
|
12 7PY -0.03928 0.72788 0.00000 0.00000 0.35398
|
||
|
13 7PZ 0.00000 0.00000 0.13677 -2.34253 0.00000
|
||
|
14 8D 0 0.04447 -0.02303 0.00000 0.00000 0.05509
|
||
|
15 8D+1 0.00000 0.00000 0.00207 -0.08308 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00986 -0.06667 0.00000
|
||
|
17 8D+2 0.05662 0.02649 0.00000 0.00000 -0.02390
|
||
|
18 8D-2 0.01466 -0.01491 0.00000 0.00000 0.04931
|
||
|
19 9D 0 -0.89376 -1.53121 0.00000 0.00000 1.96051
|
||
|
20 9D+1 0.00000 0.00000 2.14247 -1.46447 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -1.02577 -1.87268 0.00000
|
||
|
22 9D+2 -1.57917 0.67155 0.00000 0.00000 -1.23046
|
||
|
23 9D-2 0.08117 -0.38389 0.00000 0.00000 -0.17593
|
||
|
24 10F 0 0.00000 0.00000 0.02549 -0.03630 0.00000
|
||
|
25 10F+1 -0.06947 -0.01728 0.00000 0.00000 -0.00437
|
||
|
26 10F-1 0.04055 -0.07870 0.00000 0.00000 0.07202
|
||
|
27 10F+2 0.00000 0.00000 0.02656 -0.01978 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.04939 -0.13733 0.00000
|
||
|
29 10F+3 0.01712 -0.02794 0.00000 0.00000 0.07016
|
||
|
30 10F-3 0.03514 0.02361 0.00000 0.00000 -0.07479
|
||
|
31 2 S 1S 0.01775 -0.04339 0.00000 0.00000 -0.01999
|
||
|
32 2S 0.04279 -0.11320 0.00000 0.00000 -0.01968
|
||
|
33 3S 0.41965 -0.96477 0.00000 0.00000 -0.39766
|
||
|
34 4S 0.16379 0.08384 0.00000 0.00000 -0.00149
|
||
|
35 5S -1.60464 -1.54558 0.00000 0.00000 -0.81793
|
||
|
36 6PX -0.00132 0.02339 0.00000 0.00000 0.04225
|
||
|
37 6PY 0.02850 -0.03607 0.00000 0.00000 0.01073
|
||
|
38 6PZ 0.00000 0.00000 0.04846 0.02692 0.00000
|
||
|
39 7PX 0.55392 -2.17259 0.00000 0.00000 -1.31347
|
||
|
40 7PY -0.89332 0.35337 0.00000 0.00000 0.22662
|
||
|
41 7PZ 0.00000 0.00000 -0.24161 -0.00693 0.00000
|
||
|
42 8PX -0.03153 0.07377 0.00000 0.00000 -0.00390
|
||
|
43 8PY 0.01576 0.03386 0.00000 0.00000 -0.04708
|
||
|
44 8PZ 0.00000 0.00000 -0.06720 -0.06149 0.00000
|
||
|
45 9PX 0.05830 -1.13921 0.00000 0.00000 -0.48831
|
||
|
46 9PY -1.10532 0.81046 0.00000 0.00000 0.20783
|
||
|
47 9PZ 0.00000 0.00000 -0.05419 0.06998 0.00000
|
||
|
48 10D 0 0.30501 0.87634 0.00000 0.00000 0.27060
|
||
|
49 10D+1 0.00000 0.00000 -0.21795 0.06912 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.53897 -0.16318 0.00000
|
||
|
51 10D+2 0.96605 -1.74401 0.00000 0.00000 -0.82159
|
||
|
52 10D-2 -0.14266 0.50268 0.00000 0.00000 -0.28006
|
||
|
53 11D 0 0.07127 -0.12119 0.00000 0.00000 0.02105
|
||
|
54 11D+1 0.00000 0.00000 0.01138 -0.13603 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.24068 -0.00137 0.00000
|
||
|
56 11D+2 -0.00409 0.08996 0.00000 0.00000 0.10181
|
||
|
57 11D-2 -0.04735 -0.11373 0.00000 0.00000 0.15928
|
||
|
58 12F 0 0.00000 0.00000 -0.09873 -0.03667 0.00000
|
||
|
59 12F+1 0.00216 0.05564 0.00000 0.00000 -0.00858
|
||
|
60 12F-1 0.03155 -0.03575 0.00000 0.00000 0.01440
|
||
|
61 12F+2 0.00000 0.00000 -0.07454 -0.04844 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.13096 0.04378 0.00000
|
||
|
63 12F+3 0.07952 -0.08722 0.00000 0.00000 -0.05822
|
||
|
64 12F-3 0.07879 0.05079 0.00000 0.00000 0.04174
|
||
|
65 3 H 1S 0.03629 0.10713 0.00000 0.00000 0.09075
|
||
|
66 2S -0.52829 2.84019 0.00000 0.00000 1.28710
|
||
|
67 3S -0.15304 1.52802 0.00000 0.00000 0.70540
|
||
|
68 4PX -0.02198 0.08780 0.00000 0.00000 0.06055
|
||
|
69 4PY -0.02294 -0.00283 0.00000 0.00000 -0.01505
|
||
|
70 4PZ 0.00000 0.00000 -0.01333 -0.01457 0.00000
|
||
|
71 5PX 0.59225 -2.41984 0.00000 0.00000 -1.22327
|
||
|
72 5PY 0.23896 0.13429 0.00000 0.00000 0.37268
|
||
|
73 5PZ 0.00000 0.00000 0.11706 0.02416 0.00000
|
||
|
74 6D 0 0.01219 -0.05335 0.00000 0.00000 -0.02118
|
||
|
75 6D+1 0.00000 0.00000 0.00245 0.01414 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.01815 -0.00409 0.00000
|
||
|
77 6D+2 -0.00576 0.06758 0.00000 0.00000 0.03150
|
||
|
78 6D-2 0.01429 -0.01810 0.00000 0.00000 -0.01987
|
||
|
79 4 H 1S -0.02074 0.03087 0.00000 0.00000 0.02188
|
||
|
80 2S 0.31299 -2.65767 0.00000 0.00000 3.86128
|
||
|
81 3S -0.29308 -0.61342 0.00000 0.00000 0.89243
|
||
|
82 4PX 0.03669 0.00617 0.00000 0.00000 -0.00543
|
||
|
83 4PY 0.03035 0.00868 0.00000 0.00000 0.04705
|
||
|
84 4PZ 0.00000 0.00000 -0.08058 -0.03090 0.00000
|
||
|
85 5PX -0.08013 -1.50564 0.00000 0.00000 2.14289
|
||
|
86 5PY -0.79018 0.21519 0.00000 0.00000 -1.27531
|
||
|
87 5PZ 0.00000 0.00000 1.32432 0.35271 0.00000
|
||
|
88 6D 0 -0.01598 0.04095 0.00000 0.00000 -0.07756
|
||
|
89 6D+1 0.00000 0.00000 0.06704 0.03042 0.00000
|
||
|
90 6D-1 0.00000 0.00000 -0.00620 0.02253 0.00000
|
||
|
91 6D+2 -0.02364 -0.05648 0.00000 0.00000 0.06896
|
||
|
92 6D-2 -0.03832 0.03971 0.00000 0.00000 -0.09142
|
||
|
93 5 H 1S -0.00272 -0.00132 -0.03127 0.00889 0.00161
|
||
|
94 2S -0.13085 1.43296 -1.25174 4.79535 -1.89487
|
||
|
95 3S -0.15888 0.02336 -0.17801 1.50550 -0.51918
|
||
|
96 4PX -0.02578 0.01028 0.04903 0.03710 -0.04190
|
||
|
97 4PY 0.04253 0.01952 -0.04469 0.01118 -0.02363
|
||
|
98 4PZ -0.04383 -0.03177 0.00004 0.03386 0.00197
|
||
|
99 5PX 0.34413 -0.60549 -0.41889 -1.52653 1.17182
|
||
|
100 5PY -0.95084 -0.58662 0.99303 -0.92515 0.66435
|
||
|
101 5PZ 0.48603 -0.17834 0.75603 -2.44089 0.66094
|
||
|
102 6D 0 -0.03271 -0.00160 -0.02613 0.07165 -0.00893
|
||
|
103 6D+1 -0.01670 0.03537 0.00614 0.11330 -0.04739
|
||
|
104 6D-1 0.02690 0.02540 -0.05361 0.07845 -0.03223
|
||
|
105 6D+2 -0.02836 -0.01041 0.03503 0.01444 -0.00969
|
||
|
106 6D-2 0.01015 0.02496 -0.02014 0.03104 -0.03476
|
||
|
107 6 H 1S -0.00272 -0.00132 0.03127 -0.00889 0.00161
|
||
|
108 2S -0.13085 1.43296 1.25174 -4.79535 -1.89487
|
||
|
109 3S -0.15888 0.02336 0.17801 -1.50550 -0.51918
|
||
|
110 4PX -0.02578 0.01028 -0.04903 -0.03710 -0.04190
|
||
|
111 4PY 0.04253 0.01952 0.04469 -0.01118 -0.02363
|
||
|
112 4PZ 0.04383 0.03177 0.00004 0.03386 -0.00197
|
||
|
113 5PX 0.34413 -0.60549 0.41889 1.52653 1.17182
|
||
|
114 5PY -0.95084 -0.58662 -0.99303 0.92515 0.66435
|
||
|
115 5PZ -0.48603 0.17834 0.75603 -2.44089 -0.66094
|
||
|
116 6D 0 -0.03271 -0.00160 0.02613 -0.07165 -0.00893
|
||
|
117 6D+1 0.01670 -0.03537 0.00614 0.11330 0.04739
|
||
|
118 6D-1 -0.02690 -0.02540 -0.05361 0.07845 0.03223
|
||
|
119 6D+2 -0.02836 -0.01041 -0.03503 -0.01444 -0.00969
|
||
|
120 6D-2 0.01015 0.02496 0.02014 -0.03104 -0.03476
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.54381 1.77380 1.84202 1.89926 1.91303
|
||
|
1 1 C 1S 0.00772 -0.07042 0.00000 0.00893 0.00797
|
||
|
2 2S -0.12497 1.54218 0.00000 0.20623 0.22097
|
||
|
3 3S -0.06320 0.84681 0.00000 0.05525 0.07509
|
||
|
4 4S -0.03215 2.44618 0.00000 1.42053 1.49354
|
||
|
5 5PX 0.22487 -0.02243 0.00000 0.01288 0.02438
|
||
|
6 5PY 0.01627 0.22192 0.00000 0.15339 0.21936
|
||
|
7 5PZ 0.00000 0.00000 -0.04877 0.00000 0.00000
|
||
|
8 6PX 3.09881 -0.02734 0.00000 0.32540 -0.11693
|
||
|
9 6PY 0.14462 0.99152 0.00000 -0.10811 -0.12832
|
||
|
10 6PZ 0.00000 0.00000 -0.45484 0.00000 0.00000
|
||
|
11 7PX 2.10697 0.03639 0.00000 0.63207 -0.62869
|
||
|
12 7PY -0.08431 1.08698 0.00000 0.10835 0.12045
|
||
|
13 7PZ 0.00000 0.00000 -0.66410 0.00000 0.00000
|
||
|
14 8D 0 0.03432 -0.02704 0.00000 -0.01590 -0.06329
|
||
|
15 8D+1 0.00000 0.00000 0.01213 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.01218 0.00000 0.00000
|
||
|
17 8D+2 -0.03989 -0.04295 0.00000 -0.06554 -0.06012
|
||
|
18 8D-2 0.02341 -0.00711 0.00000 -0.00944 -0.01947
|
||
|
19 9D 0 0.00543 0.35520 0.00000 0.21405 0.44107
|
||
|
20 9D+1 0.00000 0.00000 -0.08951 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.26088 0.00000 0.00000
|
||
|
22 9D+2 -0.17690 0.79068 0.00000 0.02620 0.16680
|
||
|
23 9D-2 2.05477 0.24354 0.00000 0.20829 -0.39628
|
||
|
24 10F 0 0.00000 0.00000 0.01835 0.00000 0.00000
|
||
|
25 10F+1 0.00710 -0.10791 0.00000 -0.02839 0.00176
|
||
|
26 10F-1 0.05712 -0.08384 0.00000 0.07026 0.02345
|
||
|
27 10F+2 0.00000 0.00000 0.03102 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.01474 0.00000 0.00000
|
||
|
29 10F+3 0.01757 0.02843 0.00000 -0.05064 0.08140
|
||
|
30 10F-3 -0.03111 -0.08692 0.00000 0.03323 0.05110
|
||
|
31 2 S 1S -0.00736 -0.00423 0.00000 0.01348 0.00838
|
||
|
32 2S -0.01249 0.01631 0.00000 -0.01990 -0.00830
|
||
|
33 3S -0.15952 -0.08055 0.00000 0.24814 0.16278
|
||
|
34 4S -0.04068 -0.16125 0.00000 0.14508 0.09770
|
||
|
35 5S 0.31088 1.24265 0.00000 -0.21073 -0.35498
|
||
|
36 6PX -0.05254 -0.05270 0.00000 -0.03963 0.05437
|
||
|
37 6PY -0.02733 0.02414 0.00000 -0.00974 -0.00291
|
||
|
38 6PZ 0.00000 0.00000 -0.00643 0.00000 0.00000
|
||
|
39 7PX 0.16646 0.01332 0.00000 0.24032 0.09383
|
||
|
40 7PY -0.09049 0.45951 0.00000 -0.13824 0.06111
|
||
|
41 7PZ 0.00000 0.00000 -0.07322 0.00000 0.00000
|
||
|
42 8PX 0.09244 0.13241 0.00000 0.11005 -0.15066
|
||
|
43 8PY 0.06587 -0.11195 0.00000 0.06034 0.02433
|
||
|
44 8PZ 0.00000 0.00000 0.03030 0.00000 0.00000
|
||
|
45 9PX 0.15989 -0.01628 0.00000 0.01859 0.24797
|
||
|
46 9PY 0.16422 0.62305 0.00000 -0.42023 -0.38682
|
||
|
47 9PZ 0.00000 0.00000 0.06271 0.00000 0.00000
|
||
|
48 10D 0 0.02237 -0.35921 0.00000 0.66491 0.29953
|
||
|
49 10D+1 0.00000 0.00000 -0.86723 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.10332 0.00000 0.00000
|
||
|
51 10D+2 0.11998 -0.47527 0.00000 0.42835 0.53573
|
||
|
52 10D-2 0.63106 0.05214 0.00000 -0.46221 0.62489
|
||
|
53 11D 0 -0.02527 0.16465 0.00000 -0.93396 -0.41374
|
||
|
54 11D+1 0.00000 0.00000 1.12292 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.12086 0.00000 0.00000
|
||
|
56 11D+2 -0.07480 0.22148 0.00000 -0.13225 -0.48841
|
||
|
57 11D-2 -0.08590 0.01894 0.00000 0.44028 -0.81260
|
||
|
58 12F 0 0.00000 0.00000 -0.16513 0.00000 0.00000
|
||
|
59 12F+1 0.07201 -0.02905 0.00000 -0.32286 0.25553
|
||
|
60 12F-1 -0.04575 -0.02484 0.00000 -0.33731 -0.03339
|
||
|
61 12F+2 0.00000 0.00000 0.21466 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.14021 0.00000 0.00000
|
||
|
63 12F+3 0.10434 -0.04825 0.00000 -0.08326 0.11016
|
||
|
64 12F-3 0.01946 -0.08005 0.00000 -0.00028 -0.26942
|
||
|
65 3 H 1S 0.00591 -0.07171 0.00000 0.06116 -0.00755
|
||
|
66 2S -0.20164 -0.05861 0.00000 -0.41367 -0.14048
|
||
|
67 3S -0.18133 0.07912 0.00000 -0.19451 -0.03055
|
||
|
68 4PX -0.00273 -0.03046 0.00000 -0.04988 0.00619
|
||
|
69 4PY 0.02292 0.01544 0.00000 0.01831 -0.04668
|
||
|
70 4PZ 0.00000 0.00000 0.05954 0.00000 0.00000
|
||
|
71 5PX -0.01321 0.09287 0.00000 0.45010 0.02538
|
||
|
72 5PY -0.45658 -0.07379 0.00000 0.02112 0.03036
|
||
|
73 5PZ 0.00000 0.00000 0.07041 0.00000 0.00000
|
||
|
74 6D 0 0.01699 -0.00527 0.00000 -0.02719 0.03732
|
||
|
75 6D+1 0.00000 0.00000 -0.09494 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.02951 0.00000 0.00000
|
||
|
77 6D+2 0.01608 -0.00220 0.00000 -0.01550 0.02560
|
||
|
78 6D-2 0.02202 -0.01254 0.00000 -0.02775 0.07301
|
||
|
79 4 H 1S 0.02626 -0.15894 0.00000 -0.03020 0.02106
|
||
|
80 2S 3.47383 -1.17788 0.00000 0.28250 -0.55720
|
||
|
81 3S 1.61401 -0.78213 0.00000 0.17007 -0.36552
|
||
|
82 4PX -0.07182 0.13626 0.00000 0.00448 0.01835
|
||
|
83 4PY -0.02441 -0.04505 0.00000 0.00435 0.02063
|
||
|
84 4PZ 0.00000 0.00000 -0.01232 0.00000 0.00000
|
||
|
85 5PX 2.39200 -1.10646 0.00000 0.08335 -0.20527
|
||
|
86 5PY 0.03539 0.52360 0.00000 -0.01082 -0.33178
|
||
|
87 5PZ 0.00000 0.00000 0.11293 0.00000 0.00000
|
||
|
88 6D 0 -0.05471 -0.02822 0.00000 -0.00041 0.03420
|
||
|
89 6D+1 0.00000 0.00000 -0.00301 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 -0.01464 0.00000 0.00000
|
||
|
91 6D+2 0.10225 0.03231 0.00000 0.03239 0.03551
|
||
|
92 6D-2 -0.01224 -0.01185 0.00000 0.01083 0.00036
|
||
|
93 5 H 1S -0.04094 -0.16023 0.06052 -0.00753 -0.07565
|
||
|
94 2S -1.66966 -1.22966 0.47002 -0.58100 -0.20091
|
||
|
95 3S -0.76244 -0.84541 0.47761 -0.34947 -0.14902
|
||
|
96 4PX 0.04932 -0.05924 0.00798 -0.00426 -0.01697
|
||
|
97 4PY 0.01166 -0.04737 0.00126 -0.00237 -0.00808
|
||
|
98 4PZ -0.05560 -0.12262 0.00611 -0.00618 -0.00813
|
||
|
99 5PX -0.39951 0.43275 -0.21590 0.05013 0.35308
|
||
|
100 5PY 0.16019 0.47984 -0.12462 0.00470 0.25825
|
||
|
101 5PZ 1.45770 1.03360 -0.23378 0.26568 -0.04404
|
||
|
102 6D 0 -0.07396 0.02031 0.01243 0.00787 0.02170
|
||
|
103 6D+1 -0.01828 0.02935 0.00607 -0.00642 0.01487
|
||
|
104 6D-1 -0.01283 0.01903 -0.00604 -0.00827 0.00348
|
||
|
105 6D+2 0.01669 0.00037 0.00895 0.01927 0.01280
|
||
|
106 6D-2 -0.01475 0.01199 0.00193 0.00901 -0.01321
|
||
|
107 6 H 1S -0.04094 -0.16023 -0.06052 -0.00753 -0.07565
|
||
|
108 2S -1.66966 -1.22966 -0.47002 -0.58100 -0.20091
|
||
|
109 3S -0.76244 -0.84541 -0.47761 -0.34947 -0.14902
|
||
|
110 4PX 0.04932 -0.05924 -0.00798 -0.00426 -0.01697
|
||
|
111 4PY 0.01166 -0.04737 -0.00126 -0.00237 -0.00808
|
||
|
112 4PZ 0.05560 0.12262 0.00611 0.00618 0.00813
|
||
|
113 5PX -0.39951 0.43275 0.21590 0.05013 0.35308
|
||
|
114 5PY 0.16019 0.47984 0.12462 0.00470 0.25825
|
||
|
115 5PZ -1.45770 -1.03360 -0.23378 -0.26568 0.04404
|
||
|
116 6D 0 -0.07396 0.02031 -0.01243 0.00787 0.02170
|
||
|
117 6D+1 0.01828 -0.02935 0.00607 0.00642 -0.01487
|
||
|
118 6D-1 0.01283 -0.01903 -0.00604 0.00827 -0.00348
|
||
|
119 6D+2 0.01669 0.00037 -0.00895 0.01927 0.01280
|
||
|
120 6D-2 -0.01475 0.01199 -0.00193 0.00901 -0.01321
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.93448 1.95388 2.00519 2.08200 2.14244
|
||
|
1 1 C 1S 0.00000 0.00520 0.00000 -0.00976 0.01414
|
||
|
2 2S 0.00000 0.15558 0.00000 -0.11600 -0.24462
|
||
|
3 3S 0.00000 0.05030 0.00000 -0.01456 -0.10324
|
||
|
4 4S 0.00000 1.01040 0.00000 -0.12505 -0.85359
|
||
|
5 5PX 0.00000 -0.01332 0.00000 0.06675 0.04930
|
||
|
6 5PY 0.00000 0.16007 0.00000 -0.06938 -0.05509
|
||
|
7 5PZ -0.02877 0.00000 -0.05375 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.25725 0.00000 -0.03161 0.61789
|
||
|
9 6PY 0.00000 -0.15908 0.00000 0.29895 0.33375
|
||
|
10 6PZ 0.46235 0.00000 -0.61559 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.05591 0.00000 0.23830 0.01156
|
||
|
12 7PY 0.00000 0.09262 0.00000 -0.03084 -0.03096
|
||
|
13 7PZ 0.95618 0.00000 0.15006 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.02416 0.00000 0.06043 0.04679
|
||
|
15 8D+1 0.04942 0.00000 -0.12412 0.00000 0.00000
|
||
|
16 8D-1 0.02077 0.00000 -0.03818 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.09458 0.00000 -0.04054 -0.07921
|
||
|
18 8D-2 0.00000 0.04963 0.00000 0.02557 0.00991
|
||
|
19 9D 0 0.00000 0.31330 0.00000 0.27354 0.66614
|
||
|
20 9D+1 -0.04352 0.00000 -1.09229 0.00000 0.00000
|
||
|
21 9D-1 0.54626 0.00000 0.13678 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.06411 0.00000 0.02106 -0.24869
|
||
|
23 9D-2 0.00000 0.01999 0.00000 -0.48040 0.17401
|
||
|
24 10F 0 -0.07148 0.00000 -0.04892 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.02638 0.00000 -0.01263 -0.02637
|
||
|
26 10F-1 0.00000 0.07471 0.00000 0.04494 0.09550
|
||
|
27 10F+2 -0.09367 0.00000 -0.04134 0.00000 0.00000
|
||
|
28 10F-2 0.04350 0.00000 -0.17598 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00905 0.00000 0.08557 0.06774
|
||
|
30 10F-3 0.00000 0.01601 0.00000 -0.07430 -0.10142
|
||
|
31 2 S 1S 0.00000 -0.00439 0.00000 -0.00173 -0.00890
|
||
|
32 2S 0.00000 0.04432 0.00000 -0.00072 0.01180
|
||
|
33 3S 0.00000 -0.01917 0.00000 -0.02958 -0.18071
|
||
|
34 4S 0.00000 -0.05781 0.00000 0.03487 -0.19370
|
||
|
35 5S 0.00000 -0.59494 0.00000 -0.60322 1.43578
|
||
|
36 6PX 0.00000 0.08411 0.00000 0.11268 -0.21528
|
||
|
37 6PY 0.00000 -0.02356 0.00000 -0.07079 -0.17173
|
||
|
38 6PZ -0.07425 0.00000 -0.00573 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.10782 0.00000 -0.14009 -0.35133
|
||
|
40 7PY 0.00000 -0.06111 0.00000 -0.01143 -0.37717
|
||
|
41 7PZ -0.10238 0.00000 0.04162 0.00000 0.00000
|
||
|
42 8PX 0.00000 -0.25564 0.00000 -0.28680 0.60830
|
||
|
43 8PY 0.00000 0.09734 0.00000 0.17581 0.46871
|
||
|
44 8PZ 0.20397 0.00000 0.00846 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.13069 0.00000 -0.90491 0.83711
|
||
|
46 9PY 0.00000 -0.25207 0.00000 0.45854 0.65679
|
||
|
47 9PZ -0.20915 0.00000 -0.02636 0.00000 0.00000
|
||
|
48 10D 0 0.00000 -0.23543 0.00000 0.26640 -0.65833
|
||
|
49 10D+1 -0.10059 0.00000 0.16621 0.00000 0.00000
|
||
|
50 10D-1 -0.82464 0.00000 -0.16594 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.66486 0.00000 -0.96654 0.00592
|
||
|
52 10D-2 0.00000 -0.42338 0.00000 -0.10654 0.57708
|
||
|
53 11D 0 0.00000 0.45516 0.00000 -0.15500 0.39645
|
||
|
54 11D+1 0.14311 0.00000 -0.12913 0.00000 0.00000
|
||
|
55 11D-1 1.08959 0.00000 0.23696 0.00000 0.00000
|
||
|
56 11D+2 0.00000 -0.88185 0.00000 0.45134 0.12509
|
||
|
57 11D-2 0.00000 0.48050 0.00000 0.13008 -0.47890
|
||
|
58 12F 0 -0.24903 0.00000 -0.17871 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.08340 0.00000 0.68819 -0.46792
|
||
|
60 12F-1 0.00000 -0.24372 0.00000 -0.48377 -0.60285
|
||
|
61 12F+2 -0.17399 0.00000 -0.03104 0.00000 0.00000
|
||
|
62 12F-2 -0.24159 0.00000 0.85437 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.07585 0.00000 0.20759 0.13120
|
||
|
64 12F-3 0.00000 -0.05602 0.00000 0.29239 -0.04427
|
||
|
65 3 H 1S 0.00000 0.06202 0.00000 -0.13883 0.01054
|
||
|
66 2S 0.00000 0.01009 0.00000 1.25206 -0.70387
|
||
|
67 3S 0.00000 0.29073 0.00000 0.30127 -0.40307
|
||
|
68 4PX 0.00000 0.17905 0.00000 -0.03001 -0.03647
|
||
|
69 4PY 0.00000 -0.01310 0.00000 0.03621 0.00404
|
||
|
70 4PZ 0.00765 0.00000 -0.00980 0.00000 0.00000
|
||
|
71 5PX 0.00000 -0.67781 0.00000 -0.34660 0.29285
|
||
|
72 5PY 0.00000 0.19415 0.00000 -0.20766 -0.35068
|
||
|
73 5PZ 0.00608 0.00000 0.00517 0.00000 0.00000
|
||
|
74 6D 0 0.00000 0.03699 0.00000 0.03317 -0.03008
|
||
|
75 6D+1 -0.00787 0.00000 0.02438 0.00000 0.00000
|
||
|
76 6D-1 -0.02947 0.00000 0.07763 0.00000 0.00000
|
||
|
77 6D+2 0.00000 -0.03730 0.00000 0.04243 -0.00454
|
||
|
78 6D-2 0.00000 -0.01102 0.00000 -0.04820 0.02109
|
||
|
79 4 H 1S 0.00000 -0.21993 0.00000 -0.23575 -0.23403
|
||
|
80 2S 0.00000 0.37258 0.00000 0.30941 1.37589
|
||
|
81 3S 0.00000 -0.46845 0.00000 -0.21054 0.05664
|
||
|
82 4PX 0.00000 0.01867 0.00000 0.01957 0.01164
|
||
|
83 4PY 0.00000 0.00113 0.00000 0.03679 0.01398
|
||
|
84 4PZ 0.00020 0.00000 0.05684 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.00549 0.00000 -0.07690 0.55157
|
||
|
86 5PY 0.00000 0.12937 0.00000 -0.07563 -0.19954
|
||
|
87 5PZ -0.33031 0.00000 -0.65281 0.00000 0.00000
|
||
|
88 6D 0 0.00000 -0.02115 0.00000 -0.01756 0.00230
|
||
|
89 6D+1 -0.00414 0.00000 0.01705 0.00000 0.00000
|
||
|
90 6D-1 0.02181 0.00000 0.01430 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.01661 0.00000 -0.00690 0.03365
|
||
|
92 6D-2 0.00000 -0.01671 0.00000 -0.01559 -0.00327
|
||
|
93 5 H 1S 0.09439 0.06492 -0.22704 0.00798 0.03871
|
||
|
94 2S -0.76647 -0.47694 1.18717 -0.10510 -0.49493
|
||
|
95 3S -0.24327 -0.00251 -0.30400 0.01946 0.07988
|
||
|
96 4PX -0.00036 -0.01529 -0.03992 -0.02000 -0.01464
|
||
|
97 4PY 0.00961 -0.00226 0.02860 -0.01957 0.00227
|
||
|
98 4PZ 0.00315 0.00051 -0.00909 0.01065 0.02258
|
||
|
99 5PX 0.26174 0.14823 0.16558 0.15698 0.28941
|
||
|
100 5PY -0.23548 0.01817 -0.31566 0.15553 0.19722
|
||
|
101 5PZ 0.12257 0.08310 -0.43407 -0.10341 -0.01394
|
||
|
102 6D 0 -0.00967 0.00955 0.01521 -0.01629 -0.02677
|
||
|
103 6D+1 -0.02944 -0.00251 0.02404 -0.00531 -0.00814
|
||
|
104 6D-1 0.00492 -0.00752 0.02509 0.00363 -0.01085
|
||
|
105 6D+2 0.01712 0.03450 0.01392 0.00519 -0.00162
|
||
|
106 6D-2 -0.00889 -0.00375 0.01203 -0.00997 -0.02003
|
||
|
107 6 H 1S -0.09439 0.06492 0.22704 0.00798 0.03871
|
||
|
108 2S 0.76647 -0.47694 -1.18717 -0.10510 -0.49493
|
||
|
109 3S 0.24327 -0.00251 0.30400 0.01946 0.07988
|
||
|
110 4PX 0.00036 -0.01529 0.03992 -0.02000 -0.01464
|
||
|
111 4PY -0.00961 -0.00226 -0.02860 -0.01957 0.00227
|
||
|
112 4PZ 0.00315 -0.00051 -0.00909 -0.01065 -0.02258
|
||
|
113 5PX -0.26174 0.14823 -0.16558 0.15698 0.28941
|
||
|
114 5PY 0.23548 0.01817 0.31566 0.15553 0.19722
|
||
|
115 5PZ 0.12257 -0.08310 -0.43407 0.10341 0.01394
|
||
|
116 6D 0 0.00967 0.00955 -0.01521 -0.01629 -0.02677
|
||
|
117 6D+1 -0.02944 0.00251 0.02404 0.00531 0.00814
|
||
|
118 6D-1 0.00492 0.00752 0.02509 -0.00363 0.01085
|
||
|
119 6D+2 -0.01712 0.03450 -0.01392 0.00519 -0.00162
|
||
|
120 6D-2 0.00889 -0.00375 -0.01203 -0.00997 -0.02003
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.16064 2.21004 2.25460 2.28241 2.36276
|
||
|
1 1 C 1S 0.00000 0.00048 0.00000 -0.00094 0.00000
|
||
|
2 2S 0.00000 -0.03641 0.00000 0.02895 0.00000
|
||
|
3 3S 0.00000 -0.00516 0.00000 0.04494 0.00000
|
||
|
4 4S 0.00000 0.57688 0.00000 -0.02950 0.00000
|
||
|
5 5PX 0.00000 -0.12076 0.00000 0.07540 0.00000
|
||
|
6 5PY 0.00000 -0.13036 0.00000 -0.13532 0.00000
|
||
|
7 5PZ 0.03510 0.00000 0.13650 0.00000 -0.15418
|
||
|
8 6PX 0.00000 0.15021 0.00000 -0.63793 0.00000
|
||
|
9 6PY 0.00000 0.58573 0.00000 0.43070 0.00000
|
||
|
10 6PZ -0.29115 0.00000 -0.74856 0.00000 0.35129
|
||
|
11 7PX 0.00000 -0.35575 0.00000 -0.08462 0.00000
|
||
|
12 7PY 0.00000 0.14578 0.00000 0.23201 0.00000
|
||
|
13 7PZ 0.19228 0.00000 0.13681 0.00000 -0.22830
|
||
|
14 8D 0 0.00000 -0.07902 0.00000 -0.00533 0.00000
|
||
|
15 8D+1 0.02886 0.00000 0.00910 0.00000 -0.10487
|
||
|
16 8D-1 0.03202 0.00000 0.03224 0.00000 -0.04244
|
||
|
17 8D+2 0.00000 0.00632 0.00000 -0.04680 0.00000
|
||
|
18 8D-2 0.00000 -0.03398 0.00000 0.03708 0.00000
|
||
|
19 9D 0 0.00000 -0.09071 0.00000 -0.25531 0.00000
|
||
|
20 9D+1 -0.11404 0.00000 -0.23208 0.00000 0.12542
|
||
|
21 9D-1 -0.49238 0.00000 -0.87133 0.00000 0.87664
|
||
|
22 9D+2 0.00000 0.15073 0.00000 0.42084 0.00000
|
||
|
23 9D-2 0.00000 0.63598 0.00000 -0.92419 0.00000
|
||
|
24 10F 0 0.05845 0.00000 0.03991 0.00000 -0.11968
|
||
|
25 10F+1 0.00000 -0.01529 0.00000 0.02836 0.00000
|
||
|
26 10F-1 0.00000 -0.04376 0.00000 -0.00424 0.00000
|
||
|
27 10F+2 0.02924 0.00000 0.09028 0.00000 -0.12965
|
||
|
28 10F-2 -0.00517 0.00000 -0.02813 0.00000 -0.12751
|
||
|
29 10F+3 0.00000 -0.15665 0.00000 0.11258 0.00000
|
||
|
30 10F-3 0.00000 0.08118 0.00000 0.08311 0.00000
|
||
|
31 2 S 1S 0.00000 -0.00814 0.00000 0.00517 0.00000
|
||
|
32 2S 0.00000 -0.00502 0.00000 -0.04540 0.00000
|
||
|
33 3S 0.00000 -0.16557 0.00000 0.01998 0.00000
|
||
|
34 4S 0.00000 0.00315 0.00000 -0.02189 0.00000
|
||
|
35 5S 0.00000 -0.78950 0.00000 1.35354 0.00000
|
||
|
36 6PX 0.00000 0.13571 0.00000 -0.12247 0.00000
|
||
|
37 6PY 0.00000 -0.24347 0.00000 -0.20368 0.00000
|
||
|
38 6PZ 0.19742 0.00000 0.26122 0.00000 0.50728
|
||
|
39 7PX 0.00000 -0.20249 0.00000 0.14522 0.00000
|
||
|
40 7PY 0.00000 -0.55600 0.00000 -0.59922 0.00000
|
||
|
41 7PZ 0.48419 0.00000 0.76445 0.00000 1.64708
|
||
|
42 8PX 0.00000 -0.38026 0.00000 0.36410 0.00000
|
||
|
43 8PY 0.00000 0.68887 0.00000 0.59377 0.00000
|
||
|
44 8PZ -0.55747 0.00000 -0.76404 0.00000 -1.51915
|
||
|
45 9PX 0.00000 -0.62675 0.00000 0.28315 0.00000
|
||
|
46 9PY 0.00000 0.46993 0.00000 0.37668 0.00000
|
||
|
47 9PZ -0.57736 0.00000 -0.35869 0.00000 -0.38537
|
||
|
48 10D 0 0.00000 0.09529 0.00000 -0.30294 0.00000
|
||
|
49 10D+1 -0.48456 0.00000 0.53042 0.00000 -0.12449
|
||
|
50 10D-1 -0.48650 0.00000 -0.64902 0.00000 0.42178
|
||
|
51 10D+2 0.00000 -0.95673 0.00000 -0.07353 0.00000
|
||
|
52 10D-2 0.00000 0.15557 0.00000 -1.04376 0.00000
|
||
|
53 11D 0 0.00000 0.13187 0.00000 -0.03252 0.00000
|
||
|
54 11D+1 0.31186 0.00000 -0.31285 0.00000 0.11887
|
||
|
55 11D-1 0.37539 0.00000 0.39707 0.00000 -0.17266
|
||
|
56 11D+2 0.00000 0.25566 0.00000 0.24307 0.00000
|
||
|
57 11D-2 0.00000 0.01986 0.00000 0.48332 0.00000
|
||
|
58 12F 0 0.90874 0.00000 -0.03039 0.00000 -0.25114
|
||
|
59 12F+1 0.00000 0.22893 0.00000 0.04698 0.00000
|
||
|
60 12F-1 0.00000 -0.26564 0.00000 0.21831 0.00000
|
||
|
61 12F+2 -0.20349 0.00000 0.94305 0.00000 -0.27892
|
||
|
62 12F-2 0.19652 0.00000 -0.02991 0.00000 -0.20761
|
||
|
63 12F+3 0.00000 -0.73947 0.00000 0.45886 0.00000
|
||
|
64 12F-3 0.00000 -0.41904 0.00000 -0.80985 0.00000
|
||
|
65 3 H 1S 0.00000 -0.21866 0.00000 0.21566 0.00000
|
||
|
66 2S 0.00000 1.50091 0.00000 -1.19547 0.00000
|
||
|
67 3S 0.00000 0.42526 0.00000 -0.21399 0.00000
|
||
|
68 4PX 0.00000 0.00673 0.00000 -0.04849 0.00000
|
||
|
69 4PY 0.00000 -0.04660 0.00000 -0.06770 0.00000
|
||
|
70 4PZ -0.05388 0.00000 0.07376 0.00000 0.01668
|
||
|
71 5PX 0.00000 -0.65141 0.00000 0.72876 0.00000
|
||
|
72 5PY 0.00000 0.45788 0.00000 0.48713 0.00000
|
||
|
73 5PZ 0.55533 0.00000 -0.58113 0.00000 -0.04860
|
||
|
74 6D 0 0.00000 -0.01495 0.00000 0.03382 0.00000
|
||
|
75 6D+1 0.01317 0.00000 -0.00417 0.00000 -0.00286
|
||
|
76 6D-1 0.00402 0.00000 0.01178 0.00000 -0.03171
|
||
|
77 6D+2 0.00000 0.01030 0.00000 -0.00169 0.00000
|
||
|
78 6D-2 0.00000 0.01197 0.00000 -0.01661 0.00000
|
||
|
79 4 H 1S 0.00000 0.19229 0.00000 -0.11451 0.00000
|
||
|
80 2S 0.00000 -0.47092 0.00000 -1.08677 0.00000
|
||
|
81 3S 0.00000 -0.27423 0.00000 -0.18308 0.00000
|
||
|
82 4PX 0.00000 -0.02419 0.00000 -0.01736 0.00000
|
||
|
83 4PY 0.00000 -0.02755 0.00000 0.03222 0.00000
|
||
|
84 4PZ -0.00434 0.00000 -0.01191 0.00000 0.03025
|
||
|
85 5PX 0.00000 0.00062 0.00000 -0.58317 0.00000
|
||
|
86 5PY 0.00000 0.27651 0.00000 -0.17061 0.00000
|
||
|
87 5PZ 0.02148 0.00000 0.04039 0.00000 -0.08817
|
||
|
88 6D 0 0.00000 0.04103 0.00000 -0.00800 0.00000
|
||
|
89 6D+1 -0.00599 0.00000 -0.01095 0.00000 0.04852
|
||
|
90 6D-1 -0.01403 0.00000 -0.02801 0.00000 0.09718
|
||
|
91 6D+2 0.00000 0.00036 0.00000 -0.05426 0.00000
|
||
|
92 6D-2 0.00000 0.02178 0.00000 0.00639 0.00000
|
||
|
93 5 H 1S 0.06773 -0.09371 -0.01097 0.03892 -0.23445
|
||
|
94 2S 0.27237 -0.19137 0.80951 0.30476 -0.16477
|
||
|
95 3S 0.07250 -0.08683 -0.01066 -0.05742 0.06232
|
||
|
96 4PX 0.00770 0.02936 -0.00378 0.00137 -0.01862
|
||
|
97 4PY -0.02101 0.03146 -0.04094 -0.00624 0.03884
|
||
|
98 4PZ -0.00470 -0.00092 -0.01875 0.00759 0.00335
|
||
|
99 5PX -0.08856 -0.01743 -0.24357 -0.07186 0.15850
|
||
|
100 5PY 0.00247 -0.19560 0.08554 0.05922 -0.26562
|
||
|
101 5PZ -0.19179 0.22808 -0.35704 -0.15835 0.17873
|
||
|
102 6D 0 0.01987 0.00983 0.02012 -0.01201 -0.02158
|
||
|
103 6D+1 -0.00707 -0.02278 0.01093 -0.00070 0.02824
|
||
|
104 6D-1 -0.00774 -0.03747 -0.00104 0.01995 0.01986
|
||
|
105 6D+2 0.01893 -0.00916 0.01494 0.03265 -0.00072
|
||
|
106 6D-2 0.00924 0.04340 0.01696 -0.04981 -0.04670
|
||
|
107 6 H 1S -0.06773 -0.09371 0.01097 0.03892 0.23445
|
||
|
108 2S -0.27237 -0.19137 -0.80951 0.30476 0.16477
|
||
|
109 3S -0.07250 -0.08683 0.01066 -0.05742 -0.06232
|
||
|
110 4PX -0.00770 0.02936 0.00378 0.00137 0.01862
|
||
|
111 4PY 0.02101 0.03146 0.04094 -0.00624 -0.03884
|
||
|
112 4PZ -0.00470 0.00092 -0.01875 -0.00759 0.00335
|
||
|
113 5PX 0.08856 -0.01743 0.24357 -0.07186 -0.15850
|
||
|
114 5PY -0.00247 -0.19560 -0.08554 0.05922 0.26562
|
||
|
115 5PZ -0.19179 -0.22808 -0.35704 0.15835 0.17873
|
||
|
116 6D 0 -0.01987 0.00983 -0.02012 -0.01201 0.02158
|
||
|
117 6D+1 -0.00707 0.02278 0.01093 0.00070 0.02824
|
||
|
118 6D-1 -0.00774 0.03747 -0.00104 -0.01995 0.01986
|
||
|
119 6D+2 -0.01893 -0.00916 -0.01494 0.03265 0.00072
|
||
|
120 6D-2 -0.00924 0.04340 -0.01696 -0.04981 0.04670
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.53996 2.55051 2.57679 2.62399 2.75992
|
||
|
1 1 C 1S 0.07126 0.00000 -0.05295 -0.05211 -0.03007
|
||
|
2 2S -0.14112 0.00000 0.60401 1.11759 0.22821
|
||
|
3 3S -0.12852 0.00000 0.32567 0.61235 0.24007
|
||
|
4 4S -0.64042 0.00000 3.59245 6.39980 -0.37162
|
||
|
5 5PX -0.09455 0.00000 -0.11319 0.18998 0.04988
|
||
|
6 5PY 0.49872 0.00000 -0.31742 -0.12500 -0.24370
|
||
|
7 5PZ 0.00000 0.20641 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.84090 0.00000 1.89616 -1.40511 0.07242
|
||
|
9 6PY 0.08323 0.00000 0.66821 1.12643 0.59851
|
||
|
10 6PZ 0.00000 -2.45714 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.23771 0.00000 0.57452 -0.42526 0.14622
|
||
|
12 7PY 0.51372 0.00000 -0.46886 -0.30799 0.61712
|
||
|
13 7PZ 0.00000 -0.85266 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.02395 0.00000 0.20028 -0.02197 0.00130
|
||
|
15 8D+1 0.00000 -0.16859 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.19590 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.18905 0.00000 0.00815 0.09415 0.03928
|
||
|
18 8D-2 0.09314 0.00000 0.15819 -0.05902 0.08849
|
||
|
19 9D 0 0.42133 0.00000 0.21528 0.03084 0.32227
|
||
|
20 9D+1 0.00000 -0.41325 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.92657 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.51255 0.00000 -0.47925 0.49807 0.05758
|
||
|
23 9D-2 0.24882 0.00000 0.67539 -0.39696 0.21297
|
||
|
24 10F 0 0.00000 -0.08265 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.24375 0.00000 0.15486 0.53387 -0.02036
|
||
|
26 10F-1 0.00402 0.00000 0.46956 0.08153 0.06014
|
||
|
27 10F+2 0.00000 -0.02663 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.45823 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00384 0.00000 0.07649 -0.22400 -0.02094
|
||
|
30 10F-3 -0.25354 0.00000 -0.03676 0.32012 -0.00454
|
||
|
31 2 S 1S -0.00669 0.00000 -0.00016 0.00361 0.02463
|
||
|
32 2S 0.02851 0.00000 0.01856 -0.04106 -0.45585
|
||
|
33 3S -0.10571 0.00000 0.05375 0.03478 -0.20613
|
||
|
34 4S -0.14824 0.00000 0.15634 0.16342 0.39246
|
||
|
35 5S 0.84898 0.00000 -2.37643 -1.42295 4.51929
|
||
|
36 6PX 0.04496 0.00000 -0.03468 -0.08100 0.57907
|
||
|
37 6PY 0.36334 0.00000 -0.15317 -0.06617 -0.03246
|
||
|
38 6PZ 0.00000 -0.19529 0.00000 0.00000 0.00000
|
||
|
39 7PX -0.01648 0.00000 -0.70769 -0.32878 4.48560
|
||
|
40 7PY 1.50238 0.00000 -0.70010 -0.46384 -0.24670
|
||
|
41 7PZ 0.00000 -0.68448 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.13329 0.00000 0.11092 0.24898 -1.87910
|
||
|
43 8PY -1.12456 0.00000 0.48667 0.23038 0.08274
|
||
|
44 8PZ 0.00000 0.59819 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.27926 0.00000 -0.34377 0.20329 0.67959
|
||
|
46 9PY 0.20999 0.00000 -0.63262 -0.58209 0.66816
|
||
|
47 9PZ 0.00000 0.27867 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.21304 0.00000 0.70013 -0.03613 -1.31447
|
||
|
49 10D+1 0.00000 -0.25061 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 -0.18083 0.00000 0.00000 0.00000
|
||
|
51 10D+2 -0.88617 0.00000 -0.02529 0.18306 1.44278
|
||
|
52 10D-2 0.02005 0.00000 0.41997 -0.02505 -0.20818
|
||
|
53 11D 0 0.09023 0.00000 -0.20313 0.07040 0.00243
|
||
|
54 11D+1 0.00000 0.15880 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.09683 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.32707 0.00000 -0.11468 -0.07184 0.20264
|
||
|
57 11D-2 0.04220 0.00000 -0.12686 0.00908 -0.13831
|
||
|
58 12F 0 0.00000 0.26275 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.02737 0.00000 0.07384 0.06906 -0.74749
|
||
|
60 12F-1 -0.25982 0.00000 0.29339 -0.18686 -0.01864
|
||
|
61 12F+2 0.00000 0.18575 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 -0.22577 0.00000 0.00000 0.00000
|
||
|
63 12F+3 -0.10822 0.00000 -0.37713 0.20774 0.76376
|
||
|
64 12F-3 -0.49058 0.00000 0.20500 0.04978 -0.30189
|
||
|
65 3 H 1S -0.22897 0.00000 -0.36351 -0.12938 0.03370
|
||
|
66 2S 0.66700 0.00000 1.58708 0.17793 -4.48794
|
||
|
67 3S -0.04159 0.00000 -0.04032 -0.19713 -0.80643
|
||
|
68 4PX -0.03036 0.00000 0.00908 -0.01124 -0.03224
|
||
|
69 4PY -0.06342 0.00000 -0.04136 0.02118 0.01504
|
||
|
70 4PZ 0.00000 -0.00426 0.00000 0.00000 0.00000
|
||
|
71 5PX -0.11976 0.00000 -0.61340 -0.04085 2.46433
|
||
|
72 5PY 0.08030 0.00000 -0.04292 -0.14546 -0.46170
|
||
|
73 5PZ 0.00000 0.13128 0.00000 0.00000 0.00000
|
||
|
74 6D 0 -0.02961 0.00000 -0.05185 -0.00873 0.12481
|
||
|
75 6D+1 0.00000 -0.00408 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00000 -0.08005 0.00000 0.00000 0.00000
|
||
|
77 6D+2 -0.01759 0.00000 -0.00921 -0.02750 -0.27471
|
||
|
78 6D-2 0.03096 0.00000 0.00678 -0.03345 0.04490
|
||
|
79 4 H 1S -0.14113 0.00000 -0.55273 0.89531 -0.02971
|
||
|
80 2S 0.87392 0.00000 1.85493 -4.49674 0.16346
|
||
|
81 3S -0.02926 0.00000 -0.33147 -0.51106 -0.13657
|
||
|
82 4PX -0.02833 0.00000 0.04274 -0.13239 -0.00227
|
||
|
83 4PY -0.00341 0.00000 -0.08056 0.08373 -0.03498
|
||
|
84 4PZ 0.00000 -0.00139 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.52751 0.00000 0.75077 -1.55597 0.00951
|
||
|
86 5PY 0.15171 0.00000 -0.18277 0.39305 0.10340
|
||
|
87 5PZ 0.00000 0.18231 0.00000 0.00000 0.00000
|
||
|
88 6D 0 -0.09834 0.00000 -0.02462 0.03744 0.01538
|
||
|
89 6D+1 0.00000 0.02686 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.07765 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.01464 0.00000 0.02442 -0.10005 -0.04379
|
||
|
92 6D-2 0.01604 0.00000 -0.03559 0.05697 -0.02610
|
||
|
93 5 H 1S 0.36212 -0.75952 0.54568 0.31544 0.01144
|
||
|
94 2S -0.93942 3.20426 -2.66284 -1.84178 -0.48533
|
||
|
95 3S 0.10288 -0.05792 -0.17630 -0.54421 -0.21923
|
||
|
96 4PX 0.02856 -0.02826 0.02919 0.01904 -0.01301
|
||
|
97 4PY 0.05369 -0.09029 0.04321 0.01305 0.02013
|
||
|
98 4PZ 0.03823 -0.06077 0.04598 0.05149 -0.01714
|
||
|
99 5PX 0.01626 -0.66877 0.39703 0.33296 0.14494
|
||
|
100 5PY 0.22223 -0.27384 0.17109 0.34157 0.06763
|
||
|
101 5PZ 0.18931 -1.00655 0.94240 0.37697 0.20761
|
||
|
102 6D 0 0.01081 0.02781 -0.06001 -0.02595 0.00143
|
||
|
103 6D+1 0.04005 0.07486 -0.05521 0.00091 -0.01202
|
||
|
104 6D-1 -0.03500 0.06865 -0.00069 -0.03449 -0.00877
|
||
|
105 6D+2 -0.00947 -0.01128 0.02903 -0.05080 -0.02926
|
||
|
106 6D-2 -0.04054 -0.01145 -0.05595 0.00298 0.00005
|
||
|
107 6 H 1S 0.36212 0.75952 0.54568 0.31544 0.01144
|
||
|
108 2S -0.93942 -3.20426 -2.66284 -1.84178 -0.48533
|
||
|
109 3S 0.10288 0.05792 -0.17630 -0.54421 -0.21923
|
||
|
110 4PX 0.02856 0.02826 0.02919 0.01904 -0.01301
|
||
|
111 4PY 0.05369 0.09029 0.04321 0.01305 0.02013
|
||
|
112 4PZ -0.03823 -0.06077 -0.04598 -0.05149 0.01714
|
||
|
113 5PX 0.01626 0.66877 0.39703 0.33296 0.14494
|
||
|
114 5PY 0.22223 0.27384 0.17109 0.34157 0.06763
|
||
|
115 5PZ -0.18931 -1.00655 -0.94240 -0.37697 -0.20761
|
||
|
116 6D 0 0.01081 -0.02781 -0.06001 -0.02595 0.00143
|
||
|
117 6D+1 -0.04005 0.07486 0.05521 -0.00091 0.01202
|
||
|
118 6D-1 0.03500 0.06865 0.00069 0.03449 0.00877
|
||
|
119 6D+2 -0.00947 0.01128 0.02903 -0.05080 -0.02926
|
||
|
120 6D-2 -0.04054 0.01145 -0.05595 0.00298 0.00005
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.86109 2.99271 3.04843 3.06635 3.10768
|
||
|
1 1 C 1S 0.02616 -0.00893 0.00000 0.00270 0.00000
|
||
|
2 2S -0.19039 0.29562 0.00000 -0.00048 0.00000
|
||
|
3 3S -0.15546 0.20167 0.00000 -0.01088 0.00000
|
||
|
4 4S -1.43611 -1.09116 0.00000 0.18301 0.00000
|
||
|
5 5PX 0.40781 -0.07703 0.00000 -0.92343 0.00000
|
||
|
6 5PY -0.10924 -0.54238 0.00000 -0.02660 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -1.00636 0.00000 -0.01974
|
||
|
8 6PX -2.08575 0.45151 0.00000 4.45690 0.00000
|
||
|
9 6PY -0.13118 1.48302 0.00000 0.16280 0.00000
|
||
|
10 6PZ 0.00000 0.00000 4.91014 0.00000 0.12130
|
||
|
11 7PX -0.69059 0.19452 0.00000 1.37452 0.00000
|
||
|
12 7PY -0.06744 1.39731 0.00000 -0.13209 0.00000
|
||
|
13 7PZ 0.00000 0.00000 1.61408 0.00000 0.05500
|
||
|
14 8D 0 0.03217 -0.24571 0.00000 -0.01946 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.08004 0.00000 -0.01195
|
||
|
16 8D-1 0.00000 0.00000 -0.27254 0.00000 -0.02840
|
||
|
17 8D+2 -0.07860 -0.40966 0.00000 0.08324 0.00000
|
||
|
18 8D-2 0.07316 -0.12159 0.00000 -0.27305 0.00000
|
||
|
19 9D 0 -0.75867 0.54422 0.00000 1.28301 0.00000
|
||
|
20 9D+1 0.00000 0.00000 1.56107 0.00000 0.03898
|
||
|
21 9D-1 0.00000 0.00000 1.34295 0.00000 0.04808
|
||
|
22 9D+2 0.38984 0.57622 0.00000 -0.96851 0.00000
|
||
|
23 9D-2 -0.77316 0.22803 0.00000 1.05834 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.08704 0.00000 0.66848
|
||
|
25 10F+1 -0.10972 -0.09974 0.00000 0.07066 0.00000
|
||
|
26 10F-1 -0.23169 0.24171 0.00000 -0.02330 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.15323 0.00000 -0.52662
|
||
|
28 10F-2 0.00000 0.00000 0.05678 0.00000 -0.06899
|
||
|
29 10F+3 0.16248 -0.03553 0.00000 0.20320 0.00000
|
||
|
30 10F-3 0.13273 0.26355 0.00000 0.03885 0.00000
|
||
|
31 2 S 1S -0.00837 -0.00909 0.00000 0.00027 0.00000
|
||
|
32 2S 0.02046 0.06842 0.00000 -0.03045 0.00000
|
||
|
33 3S -0.14085 -0.11355 0.00000 -0.03864 0.00000
|
||
|
34 4S -0.01258 -0.32539 0.00000 0.03811 0.00000
|
||
|
35 5S -1.05221 2.35351 0.00000 0.00055 0.00000
|
||
|
36 6PX -0.10894 -0.00154 0.00000 -0.01401 0.00000
|
||
|
37 6PY 0.07505 0.27119 0.00000 -0.02119 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.04785 0.00000 -0.00223
|
||
|
39 7PX -1.32303 0.01976 0.00000 -0.02018 0.00000
|
||
|
40 7PY 0.52943 1.51673 0.00000 -0.11937 0.00000
|
||
|
41 7PZ 0.00000 0.00000 -0.17784 0.00000 -0.01166
|
||
|
42 8PX 0.32446 0.01662 0.00000 0.04020 0.00000
|
||
|
43 8PY -0.24081 -0.87443 0.00000 0.06679 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.16038 0.00000 0.00857
|
||
|
45 9PX -0.43539 0.09613 0.00000 0.07342 0.00000
|
||
|
46 9PY -0.14624 0.81058 0.00000 -0.18624 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -0.13556 0.00000 0.00141
|
||
|
48 10D 0 0.44544 -0.45917 0.00000 -0.07978 0.00000
|
||
|
49 10D+1 0.00000 0.00000 -0.04647 0.00000 0.00356
|
||
|
50 10D-1 0.00000 0.00000 -0.17057 0.00000 -0.00837
|
||
|
51 10D+2 -0.59697 -0.66201 0.00000 0.26834 0.00000
|
||
|
52 10D-2 0.00309 0.07988 0.00000 -0.11448 0.00000
|
||
|
53 11D 0 -0.05072 0.12882 0.00000 -0.01223 0.00000
|
||
|
54 11D+1 0.00000 0.00000 -0.01639 0.00000 -0.00885
|
||
|
55 11D-1 0.00000 0.00000 0.07718 0.00000 0.00465
|
||
|
56 11D+2 -0.07217 0.15316 0.00000 -0.05750 0.00000
|
||
|
57 11D-2 0.08953 -0.05135 0.00000 0.04432 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.10337 0.00000 -0.01239
|
||
|
59 12F+1 -0.04852 0.03824 0.00000 -0.13248 0.00000
|
||
|
60 12F-1 0.07403 -0.08197 0.00000 -0.07469 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.13012 0.00000 0.02464
|
||
|
62 12F-2 0.00000 0.00000 -0.11295 0.00000 -0.01461
|
||
|
63 12F+3 0.00816 -0.00501 0.00000 0.25421 0.00000
|
||
|
64 12F-3 -0.05840 -0.03823 0.00000 0.04466 0.00000
|
||
|
65 3 H 1S -1.34215 0.22904 0.00000 -0.41399 0.00000
|
||
|
66 2S 3.02221 -0.33392 0.00000 0.19152 0.00000
|
||
|
67 3S -0.15225 0.03245 0.00000 -0.34742 0.00000
|
||
|
68 4PX -0.03525 -0.01722 0.00000 -0.05301 0.00000
|
||
|
69 4PY 0.05100 0.04894 0.00000 0.02835 0.00000
|
||
|
70 4PZ 0.00000 0.00000 0.00581 0.00000 0.01358
|
||
|
71 5PX -0.93670 0.04029 0.00000 0.07853 0.00000
|
||
|
72 5PY 0.21855 -0.12053 0.00000 -0.06465 0.00000
|
||
|
73 5PZ 0.00000 0.00000 -0.01317 0.00000 -0.01778
|
||
|
74 6D 0 0.05127 -0.00991 0.00000 0.14467 0.00000
|
||
|
75 6D+1 0.00000 0.00000 -0.01497 0.00000 -0.01773
|
||
|
76 6D-1 0.00000 0.00000 -0.02217 0.00000 -0.00731
|
||
|
77 6D+2 -0.12329 0.02987 0.00000 -0.01159 0.00000
|
||
|
78 6D-2 0.01343 -0.05017 0.00000 0.02736 0.00000
|
||
|
79 4 H 1S 0.09895 -0.01322 0.00000 -0.25325 0.00000
|
||
|
80 2S -1.90257 0.10949 0.00000 4.63048 0.00000
|
||
|
81 3S -0.05211 -0.03780 0.00000 0.46291 0.00000
|
||
|
82 4PX -0.11713 -0.03326 0.00000 0.29223 0.00000
|
||
|
83 4PY 0.07727 0.16238 0.00000 0.13115 0.00000
|
||
|
84 4PZ 0.00000 0.00000 0.08094 0.00000 -0.21671
|
||
|
85 5PX -0.77596 0.00075 0.00000 1.71009 0.00000
|
||
|
86 5PY -0.05763 -0.30041 0.00000 -0.71369 0.00000
|
||
|
87 5PZ 0.00000 0.00000 -0.37176 0.00000 0.42840
|
||
|
88 6D 0 0.05082 0.10181 0.00000 -0.14107 0.00000
|
||
|
89 6D+1 0.00000 0.00000 0.13988 0.00000 0.02295
|
||
|
90 6D-1 0.00000 0.00000 0.08464 0.00000 0.17691
|
||
|
91 6D+2 -0.07052 0.14385 0.00000 0.19381 0.00000
|
||
|
92 6D-2 0.03870 0.09039 0.00000 -0.00051 0.00000
|
||
|
93 5 H 1S -0.17056 0.02738 0.27917 0.14756 0.00929
|
||
|
94 2S 1.81024 -0.73970 -4.43367 -2.32055 -0.12380
|
||
|
95 3S 0.36002 -0.20626 -0.42682 -0.15593 -0.01357
|
||
|
96 4PX -0.03464 0.02589 0.11295 0.12000 -0.18286
|
||
|
97 4PY -0.05521 0.15236 -0.06309 -0.06116 -0.01621
|
||
|
98 4PZ -0.05364 0.08197 0.25824 0.09825 0.12504
|
||
|
99 5PX -0.20492 0.12417 0.84965 0.12109 0.40421
|
||
|
100 5PY -0.31893 -0.18919 0.81431 0.45065 0.04083
|
||
|
101 5PZ -0.60410 0.29312 1.28866 0.84418 -0.19124
|
||
|
102 6D 0 0.02535 0.05796 -0.20362 -0.00255 0.00895
|
||
|
103 6D+1 0.05190 -0.05769 -0.12371 -0.13711 -0.00627
|
||
|
104 6D-1 0.00927 -0.06049 -0.01018 -0.06151 -0.08168
|
||
|
105 6D+2 0.09341 0.15678 -0.00540 -0.08934 -0.03903
|
||
|
106 6D-2 0.02288 -0.00911 -0.06885 0.06680 0.13537
|
||
|
107 6 H 1S -0.17056 0.02738 -0.27917 0.14756 -0.00929
|
||
|
108 2S 1.81024 -0.73970 4.43367 -2.32055 0.12380
|
||
|
109 3S 0.36002 -0.20626 0.42682 -0.15593 0.01357
|
||
|
110 4PX -0.03464 0.02589 -0.11295 0.12000 0.18286
|
||
|
111 4PY -0.05521 0.15236 0.06309 -0.06116 0.01621
|
||
|
112 4PZ 0.05364 -0.08197 0.25824 -0.09825 0.12504
|
||
|
113 5PX -0.20492 0.12417 -0.84965 0.12109 -0.40421
|
||
|
114 5PY -0.31893 -0.18919 -0.81431 0.45065 -0.04083
|
||
|
115 5PZ 0.60410 -0.29312 1.28866 -0.84418 -0.19124
|
||
|
116 6D 0 0.02535 0.05796 0.20362 -0.00255 -0.00895
|
||
|
117 6D+1 -0.05190 0.05769 -0.12371 0.13711 -0.00627
|
||
|
118 6D-1 -0.00927 0.06049 -0.01018 0.06151 -0.08168
|
||
|
119 6D+2 0.09341 0.15678 0.00540 -0.08934 0.03903
|
||
|
120 6D-2 0.02288 -0.00911 0.06885 0.06680 -0.13537
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.23511 3.26857 3.34946 3.36059 3.37041
|
||
|
1 1 C 1S 0.00000 0.00638 0.00752 0.00000 -0.00098
|
||
|
2 2S 0.00000 -0.01496 -0.01321 0.00000 0.01074
|
||
|
3 3S 0.00000 -0.03530 -0.05844 0.00000 0.02507
|
||
|
4 4S 0.00000 -0.13102 0.21359 0.00000 -0.32888
|
||
|
5 5PX 0.00000 0.16632 -0.41511 0.00000 -0.57501
|
||
|
6 5PY 0.00000 0.02064 0.04322 0.00000 -0.09782
|
||
|
7 5PZ 0.02819 0.00000 0.00000 -0.70928 0.00000
|
||
|
8 6PX 0.00000 -0.77623 1.74723 0.00000 2.61486
|
||
|
9 6PY 0.00000 -0.10769 -0.15199 0.00000 0.29011
|
||
|
10 6PZ -0.09019 0.00000 0.00000 3.23183 0.00000
|
||
|
11 7PX 0.00000 0.17448 0.00229 0.00000 1.06088
|
||
|
12 7PY 0.00000 0.01641 -0.15314 0.00000 0.18022
|
||
|
13 7PZ 0.40042 0.00000 0.00000 0.99314 0.00000
|
||
|
14 8D 0 0.00000 -0.66025 0.42037 0.00000 0.03015
|
||
|
15 8D+1 -0.68107 0.00000 0.00000 0.37768 0.00000
|
||
|
16 8D-1 0.10417 0.00000 0.00000 0.73770 0.00000
|
||
|
17 8D+2 0.00000 0.33812 -0.29247 0.00000 -0.09589
|
||
|
18 8D-2 0.00000 0.03466 -0.08430 0.00000 0.83078
|
||
|
19 9D 0 0.00000 0.95071 -0.42381 0.00000 0.93452
|
||
|
20 9D+1 1.24435 0.00000 0.00000 0.39332 0.00000
|
||
|
21 9D-1 -0.36285 0.00000 0.00000 -0.30322 0.00000
|
||
|
22 9D+2 0.00000 -0.48323 0.06318 0.00000 -0.44718
|
||
|
23 9D-2 0.00000 -0.48711 0.35143 0.00000 -0.74944
|
||
|
24 10F 0 -0.17118 0.00000 0.00000 -0.03593 0.00000
|
||
|
25 10F+1 0.00000 -0.08358 -0.17680 0.00000 0.03041
|
||
|
26 10F-1 0.00000 0.31303 0.13379 0.00000 -0.24476
|
||
|
27 10F+2 -0.25147 0.00000 0.00000 -0.03381 0.00000
|
||
|
28 10F-2 0.39068 0.00000 0.00000 -0.28616 0.00000
|
||
|
29 10F+3 0.00000 -0.12745 -0.57743 0.00000 0.14119
|
||
|
30 10F-3 0.00000 -0.27846 -0.18346 0.00000 0.23461
|
||
|
31 2 S 1S 0.00000 -0.00064 0.00018 0.00000 -0.00019
|
||
|
32 2S 0.00000 0.01689 0.07327 0.00000 0.00953
|
||
|
33 3S 0.00000 0.01318 0.11471 0.00000 0.00678
|
||
|
34 4S 0.00000 0.00117 -0.04770 0.00000 -0.02355
|
||
|
35 5S 0.00000 -0.39274 -0.65681 0.00000 0.15852
|
||
|
36 6PX 0.00000 -0.06964 -0.05497 0.00000 -0.07478
|
||
|
37 6PY 0.00000 0.00017 -0.03476 0.00000 0.01760
|
||
|
38 6PZ -0.05309 0.00000 0.00000 -0.06663 0.00000
|
||
|
39 7PX 0.00000 -0.53881 -0.42100 0.00000 -0.59202
|
||
|
40 7PY 0.00000 0.07845 -0.17294 0.00000 0.17744
|
||
|
41 7PZ -0.26643 0.00000 0.00000 -0.43823 0.00000
|
||
|
42 8PX 0.00000 0.23144 0.20288 0.00000 0.27134
|
||
|
43 8PY 0.00000 -0.00039 0.11390 0.00000 -0.05807
|
||
|
44 8PZ 0.18867 0.00000 0.00000 0.24621 0.00000
|
||
|
45 9PX 0.00000 -0.31214 -0.11575 0.00000 -0.15515
|
||
|
46 9PY 0.00000 -0.07016 -0.22132 0.00000 0.04814
|
||
|
47 9PZ -0.17804 0.00000 0.00000 -0.13455 0.00000
|
||
|
48 10D 0 0.00000 -0.01082 0.19339 0.00000 0.01564
|
||
|
49 10D+1 -0.17303 0.00000 0.00000 0.04870 0.00000
|
||
|
50 10D-1 -0.38812 0.00000 0.00000 -0.41244 0.00000
|
||
|
51 10D+2 0.00000 -0.10544 -0.04780 0.00000 -0.08739
|
||
|
52 10D-2 0.00000 -0.38212 -0.28688 0.00000 -0.45003
|
||
|
53 11D 0 0.00000 0.03688 -0.03269 0.00000 -0.03230
|
||
|
54 11D+1 0.06823 0.00000 0.00000 -0.04310 0.00000
|
||
|
55 11D-1 0.10582 0.00000 0.00000 0.02825 0.00000
|
||
|
56 11D+2 0.00000 -0.04032 -0.00368 0.00000 -0.02266
|
||
|
57 11D-2 0.00000 0.15918 0.09240 0.00000 0.02272
|
||
|
58 12F 0 0.20119 0.00000 0.00000 0.17887 0.00000
|
||
|
59 12F+1 0.00000 0.01653 0.01320 0.00000 0.10899
|
||
|
60 12F-1 0.00000 -0.06129 0.14526 0.00000 -0.08745
|
||
|
61 12F+2 0.21320 0.00000 0.00000 0.23391 0.00000
|
||
|
62 12F-2 -0.09598 0.00000 0.00000 0.03136 0.00000
|
||
|
63 12F+3 0.00000 0.15965 0.30358 0.00000 0.20074
|
||
|
64 12F-3 0.00000 0.05254 0.01115 0.00000 0.04100
|
||
|
65 3 H 1S 0.00000 -0.34495 -0.28874 0.00000 0.03270
|
||
|
66 2S 0.00000 0.79100 0.60065 0.00000 0.13491
|
||
|
67 3S 0.00000 0.01087 -0.04191 0.00000 -0.02202
|
||
|
68 4PX 0.00000 -0.01404 -0.06507 0.00000 0.00821
|
||
|
69 4PY 0.00000 0.04585 -0.11278 0.00000 -0.03883
|
||
|
70 4PZ 0.00082 0.00000 0.00000 0.02466 0.00000
|
||
|
71 5PX 0.00000 -0.24230 -0.10658 0.00000 -0.08379
|
||
|
72 5PY 0.00000 0.12111 0.16907 0.00000 0.04272
|
||
|
73 5PZ 0.05223 0.00000 0.00000 -0.01069 0.00000
|
||
|
74 6D 0 0.00000 0.18227 0.32266 0.00000 -0.13533
|
||
|
75 6D+1 -0.00453 0.00000 0.00000 -0.01699 0.00000
|
||
|
76 6D-1 -0.06531 0.00000 0.00000 -0.17691 0.00000
|
||
|
77 6D+2 0.00000 0.06475 0.18050 0.00000 -0.05803
|
||
|
78 6D-2 0.00000 0.03765 0.07619 0.00000 -0.05622
|
||
|
79 4 H 1S 0.00000 0.14769 0.06781 0.00000 -0.10316
|
||
|
80 2S 0.00000 -0.20623 1.00007 0.00000 2.45567
|
||
|
81 3S 0.00000 -0.14715 0.15851 0.00000 0.60437
|
||
|
82 4PX 0.00000 0.23609 -0.24385 0.00000 -0.24013
|
||
|
83 4PY 0.00000 -0.21955 -0.06600 0.00000 0.03610
|
||
|
84 4PZ 0.11166 0.00000 0.00000 0.08836 0.00000
|
||
|
85 5PX 0.00000 -0.61542 1.01927 0.00000 1.23538
|
||
|
86 5PY 0.00000 0.16589 0.13717 0.00000 -0.96104
|
||
|
87 5PZ 0.47401 0.00000 0.00000 -0.31626 0.00000
|
||
|
88 6D 0 0.00000 0.19571 0.09096 0.00000 0.16818
|
||
|
89 6D+1 0.17795 0.00000 0.00000 -0.04626 0.00000
|
||
|
90 6D-1 -0.19424 0.00000 0.00000 -0.03204 0.00000
|
||
|
91 6D+2 0.00000 0.08806 0.18627 0.00000 0.10591
|
||
|
92 6D-2 0.00000 -0.14089 -0.07232 0.00000 -0.30464
|
||
|
93 5 H 1S -0.05930 -0.08767 0.01021 0.13740 0.04152
|
||
|
94 2S -0.36565 0.19843 -0.44719 -2.28536 -1.16151
|
||
|
95 3S 0.00408 0.11487 -0.02123 -0.55836 -0.28132
|
||
|
96 4PX 0.00454 0.12848 -0.15424 -0.19516 0.09552
|
||
|
97 4PY 0.23949 0.12774 0.02217 -0.03770 -0.01087
|
||
|
98 4PZ 0.14557 0.06904 -0.02786 -0.26002 -0.20197
|
||
|
99 5PX -0.31976 0.22351 0.06464 0.78661 0.21004
|
||
|
100 5PY -0.08039 -0.11975 -0.06879 0.79204 0.47897
|
||
|
101 5PZ -0.05486 -0.52886 0.48371 1.14074 0.55239
|
||
|
102 6D 0 -0.08256 0.10607 -0.10034 -0.02396 0.02776
|
||
|
103 6D+1 0.17474 -0.01532 0.06215 0.04014 0.02064
|
||
|
104 6D-1 -0.18117 0.00917 -0.08668 -0.20127 -0.08436
|
||
|
105 6D+2 -0.13122 -0.10503 -0.01949 -0.11659 -0.06260
|
||
|
106 6D-2 -0.01834 -0.20127 0.04921 -0.11370 -0.16002
|
||
|
107 6 H 1S 0.05930 -0.08767 0.01021 -0.13740 0.04152
|
||
|
108 2S 0.36565 0.19843 -0.44719 2.28536 -1.16151
|
||
|
109 3S -0.00408 0.11487 -0.02123 0.55836 -0.28132
|
||
|
110 4PX -0.00454 0.12848 -0.15424 0.19516 0.09552
|
||
|
111 4PY -0.23949 0.12774 0.02217 0.03770 -0.01087
|
||
|
112 4PZ 0.14557 -0.06904 0.02786 -0.26002 0.20197
|
||
|
113 5PX 0.31976 0.22351 0.06464 -0.78661 0.21004
|
||
|
114 5PY 0.08039 -0.11975 -0.06879 -0.79204 0.47897
|
||
|
115 5PZ -0.05486 0.52886 -0.48371 1.14074 -0.55239
|
||
|
116 6D 0 0.08256 0.10607 -0.10034 0.02396 0.02776
|
||
|
117 6D+1 0.17474 0.01532 -0.06215 0.04014 -0.02064
|
||
|
118 6D-1 -0.18117 -0.00917 0.08668 -0.20127 0.08436
|
||
|
119 6D+2 0.13122 -0.10503 -0.01949 0.11659 -0.06260
|
||
|
120 6D-2 0.01834 -0.20127 0.04921 0.11370 -0.16002
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.39496 3.58861 3.59976 3.60593 3.66353
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.04948 0.03002
|
||
|
2 2S 0.00000 0.00000 0.00000 0.10511 -0.21364
|
||
|
3 3S 0.00000 0.00000 0.00000 0.07675 -0.15966
|
||
|
4 4S 0.00000 0.00000 0.00000 0.24405 1.77877
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.07181 -0.12814
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.08098 0.31108
|
||
|
7 5PZ -0.22659 -0.14613 -0.14752 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.63596 0.96929
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.44200 -0.37572
|
||
|
10 6PZ 1.01222 0.84921 0.87766 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.36397 0.31939
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.00184 -0.66498
|
||
|
13 7PZ -0.30746 0.21092 0.27482 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.31673 0.22221
|
||
|
15 8D+1 0.49188 0.04484 0.00527 0.00000 0.00000
|
||
|
16 8D-1 -0.48434 0.06971 0.08940 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.48335 0.56645
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.17516 0.26302
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.88195 -0.05825
|
||
|
20 9D+1 -0.78578 0.29594 0.39630 0.00000 0.00000
|
||
|
21 9D-1 0.82364 0.12403 0.11738 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.37406 -1.74003
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.18436 -0.09171
|
||
|
24 10F 0 -0.44723 0.11338 -0.04844 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.40932 -0.29572
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.05651 0.36008
|
||
|
27 10F+2 -0.58956 -0.06419 0.12845 0.00000 0.00000
|
||
|
28 10F-2 0.29816 0.06723 0.07590 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.17177 0.16892
|
||
|
30 10F-3 0.00000 0.00000 0.00000 -0.04222 0.36745
|
||
|
31 2 S 1S 0.00000 0.00000 0.00000 0.01114 -0.01219
|
||
|
32 2S 0.00000 0.00000 0.00000 0.07784 0.34244
|
||
|
33 3S 0.00000 0.00000 0.00000 0.35476 0.23645
|
||
|
34 4S 0.00000 0.00000 0.00000 -0.00526 -0.46348
|
||
|
35 5S 0.00000 0.00000 0.00000 0.03531 -1.30045
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.06161 0.04505
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.11776 0.02184
|
||
|
38 6PZ -0.01962 -0.00714 -0.00725 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.50083 0.30232
|
||
|
40 7PY 0.00000 0.00000 0.00000 -0.39871 -0.93541
|
||
|
41 7PZ -0.05858 -0.03258 -0.03397 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 -0.21454 -0.13803
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.43674 -0.02493
|
||
|
44 8PZ 0.08172 0.02500 0.02531 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.11721 0.02962
|
||
|
46 9PY 0.00000 0.00000 0.00000 -0.03193 -0.52694
|
||
|
47 9PZ 0.10807 -0.03003 -0.03435 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 -0.10126 -0.00425
|
||
|
49 10D+1 0.12020 -0.02096 -0.04676 0.00000 0.00000
|
||
|
50 10D-1 -0.03088 -0.16441 -0.15373 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.38766 0.41292
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.13965 -0.04209
|
||
|
53 11D 0 0.00000 0.00000 0.00000 -0.04195 0.15694
|
||
|
54 11D+1 -0.04405 0.00568 0.01532 0.00000 0.00000
|
||
|
55 11D-1 -0.01503 0.04834 0.04901 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 -0.09691 0.24871
|
||
|
57 11D-2 0.00000 0.00000 0.00000 -0.10194 -0.03224
|
||
|
58 12F 0 0.18307 0.03574 0.01624 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.24591 -0.12756
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.11604 -0.01190
|
||
|
61 12F+2 0.22945 -0.01844 -0.03693 0.00000 0.00000
|
||
|
62 12F-2 0.15885 -0.20703 -0.21925 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 -0.21577 -0.01123
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.16354 0.10527
|
||
|
65 3 H 1S 0.00000 0.00000 0.00000 0.07738 0.00612
|
||
|
66 2S 0.00000 0.00000 0.00000 -0.57522 -0.34609
|
||
|
67 3S 0.00000 0.00000 0.00000 -0.07012 -0.08186
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.02672 -0.06985
|
||
|
69 4PY 0.00000 0.00000 0.00000 0.11849 -0.07995
|
||
|
70 4PZ 0.07040 -0.01592 0.05271 0.00000 0.00000
|
||
|
71 5PX 0.00000 0.00000 0.00000 0.23771 0.28143
|
||
|
72 5PY 0.00000 0.00000 0.00000 -0.13506 -0.00733
|
||
|
73 5PZ -0.06745 0.01033 -0.01232 0.00000 0.00000
|
||
|
74 6D 0 0.00000 0.00000 0.00000 0.53576 0.29650
|
||
|
75 6D+1 -0.04317 0.09272 0.08624 0.00000 0.00000
|
||
|
76 6D-1 0.01071 0.69172 0.67056 0.00000 0.00000
|
||
|
77 6D+2 0.00000 0.00000 0.00000 0.26351 0.21557
|
||
|
78 6D-2 0.00000 0.00000 0.00000 -0.21750 -0.04103
|
||
|
79 4 H 1S 0.00000 0.00000 0.00000 -0.05594 0.32869
|
||
|
80 2S 0.00000 0.00000 0.00000 0.77011 1.01873
|
||
|
81 3S 0.00000 0.00000 0.00000 0.25387 0.15652
|
||
|
82 4PX 0.00000 0.00000 0.00000 -0.21750 0.05355
|
||
|
83 4PY 0.00000 0.00000 0.00000 -0.02642 -0.00935
|
||
|
84 4PZ -0.21854 -0.22190 0.23729 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.00000 0.00000 0.57725 0.34852
|
||
|
86 5PY 0.00000 0.00000 0.00000 -0.00511 -0.55155
|
||
|
87 5PZ -0.22750 0.17970 -0.13377 0.00000 0.00000
|
||
|
88 6D 0 0.00000 0.00000 0.00000 -0.28711 -0.22764
|
||
|
89 6D+1 -0.11660 -0.11384 0.11870 0.00000 0.00000
|
||
|
90 6D-1 0.15511 -0.36574 0.32984 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00000 0.00000 -0.09738 -0.02738
|
||
|
92 6D-2 0.00000 0.00000 0.00000 0.13203 -0.13585
|
||
|
93 5 H 1S -0.04516 -0.11689 -0.10716 -0.18672 0.08225
|
||
|
94 2S -0.36977 -0.56212 -0.64384 -0.46922 -0.55530
|
||
|
95 3S 0.07829 -0.16559 -0.17707 -0.14135 -0.16405
|
||
|
96 4PX 0.09135 -0.21316 0.15825 0.04633 -0.09221
|
||
|
97 4PY 0.08959 -0.05392 -0.05246 0.03211 0.05734
|
||
|
98 4PZ -0.11054 0.06469 -0.12323 0.04097 -0.17015
|
||
|
99 5PX 0.37084 0.29357 0.00809 0.03725 0.37175
|
||
|
100 5PY -0.42407 0.17607 0.20631 0.37128 -0.12444
|
||
|
101 5PZ 0.41459 0.23528 0.38571 -0.00768 0.31946
|
||
|
102 6D 0 -0.04678 -0.13538 0.06056 -0.02137 -0.04066
|
||
|
103 6D+1 -0.06372 0.04200 -0.05941 -0.03239 -0.18752
|
||
|
104 6D-1 0.04608 0.08686 -0.26605 -0.04168 0.15371
|
||
|
105 6D+2 -0.14346 0.03917 -0.15440 0.06853 0.17462
|
||
|
106 6D-2 -0.05367 -0.32547 0.25177 -0.14145 0.03774
|
||
|
107 6 H 1S 0.04516 0.11689 0.10716 -0.18672 0.08225
|
||
|
108 2S 0.36977 0.56212 0.64384 -0.46922 -0.55530
|
||
|
109 3S -0.07829 0.16559 0.17707 -0.14135 -0.16405
|
||
|
110 4PX -0.09135 0.21316 -0.15825 0.04633 -0.09221
|
||
|
111 4PY -0.08959 0.05392 0.05246 0.03211 0.05734
|
||
|
112 4PZ -0.11054 0.06469 -0.12323 -0.04097 0.17015
|
||
|
113 5PX -0.37084 -0.29357 -0.00809 0.03725 0.37175
|
||
|
114 5PY 0.42407 -0.17607 -0.20631 0.37128 -0.12444
|
||
|
115 5PZ 0.41459 0.23528 0.38571 0.00768 -0.31946
|
||
|
116 6D 0 0.04678 0.13538 -0.06056 -0.02137 -0.04066
|
||
|
117 6D+1 -0.06372 0.04200 -0.05941 0.03239 0.18752
|
||
|
118 6D-1 0.04608 0.08686 -0.26605 0.04168 -0.15371
|
||
|
119 6D+2 0.14346 -0.03917 0.15440 0.06853 0.17462
|
||
|
120 6D-2 0.05367 0.32547 -0.25177 -0.14145 0.03774
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.70933 3.73997 3.77133 3.83936 3.88300
|
||
|
1 1 C 1S 0.00000 0.01327 -0.06878 -0.00996 0.02543
|
||
|
2 2S 0.00000 0.15000 0.06515 0.44658 0.01676
|
||
|
3 3S 0.00000 0.13844 0.16780 0.54299 0.01871
|
||
|
4 4S 0.00000 -1.20759 1.01985 -1.64965 -0.06576
|
||
|
5 5PX 0.00000 -0.49904 -0.17755 0.14269 -0.08890
|
||
|
6 5PY 0.00000 -0.43375 0.46992 -0.52181 -0.19799
|
||
|
7 5PZ -0.49829 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 3.61690 1.16553 -1.10349 1.27043
|
||
|
9 6PY 0.00000 1.38185 -1.08949 2.19167 0.89580
|
||
|
10 6PZ 3.54672 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.69918 0.26937 -0.23198 0.23054
|
||
|
12 7PY 0.00000 0.71332 -0.69673 1.31267 0.38499
|
||
|
13 7PZ 0.72063 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.06030 0.04031 0.08072 0.34764
|
||
|
15 8D+1 -0.16146 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.20590 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00110 -0.11580 0.16508 0.02192
|
||
|
18 8D-2 0.00000 0.08427 -0.14129 0.05803 -0.37870
|
||
|
19 9D 0 0.00000 1.98914 0.04002 0.12435 0.13975
|
||
|
20 9D+1 1.97299 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.80944 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.35393 -0.59052 1.22506 -0.07530
|
||
|
23 9D-2 0.00000 0.77947 0.59268 -0.40406 1.61190
|
||
|
24 10F 0 0.06130 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.00440 0.41519 0.25582 -0.02316
|
||
|
26 10F-1 0.00000 0.23170 0.50148 -0.02137 0.09547
|
||
|
27 10F+2 -0.00540 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.47854 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.13156 -0.12578 -0.23945 0.41998
|
||
|
30 10F-3 0.00000 -0.53407 0.34978 0.14972 -0.13359
|
||
|
31 2 S 1S 0.00000 -0.00004 0.00006 -0.01162 -0.00479
|
||
|
32 2S 0.00000 -0.44855 0.68572 -0.78291 -0.31785
|
||
|
33 3S 0.00000 -0.65382 0.98900 -1.36952 -0.56381
|
||
|
34 4S 0.00000 0.48303 -0.80488 0.79459 0.30289
|
||
|
35 5S 0.00000 1.41207 -1.46437 2.53600 0.98767
|
||
|
36 6PX 0.00000 -0.08657 0.09173 -0.15317 0.05065
|
||
|
37 6PY 0.00000 0.09855 -0.07637 0.27767 0.08468
|
||
|
38 6PZ -0.00985 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.69570 0.70460 -1.28831 0.45010
|
||
|
40 7PY 0.00000 1.28966 -1.10662 2.31203 0.56820
|
||
|
41 7PZ -0.07215 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.28317 -0.28481 0.50626 -0.22582
|
||
|
43 8PY 0.00000 -0.41702 0.35558 -1.04203 -0.32432
|
||
|
44 8PZ 0.04127 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.01167 0.00921 -0.22586 0.13277
|
||
|
46 9PY 0.00000 0.56276 -0.53858 1.13885 0.43361
|
||
|
47 9PZ -0.01423 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 -0.20781 0.22273 -0.33400 -0.22672
|
||
|
49 10D+1 -0.12280 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00570 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 -0.70816 0.79039 -1.70616 -0.44089
|
||
|
52 10D-2 0.00000 0.10077 0.03804 0.07377 0.69250
|
||
|
53 11D 0 0.00000 -0.05525 0.06375 0.00838 0.01753
|
||
|
54 11D+1 0.02525 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 -0.03189 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 -0.11305 0.09311 0.08802 0.08652
|
||
|
57 11D-2 0.00000 0.00722 0.00298 0.00814 -0.07824
|
||
|
58 12F 0 0.03752 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.13505 -0.01699 0.09954 -0.14999
|
||
|
60 12F-1 0.00000 -0.27228 0.24272 -0.33100 -0.12861
|
||
|
61 12F+2 0.04285 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 -0.10069 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.03580 0.08506 -0.13420 -0.46447
|
||
|
64 12F-3 0.00000 -0.15402 0.20817 -0.28209 -0.18212
|
||
|
65 3 H 1S 0.00000 -0.06674 -0.09088 0.03137 0.11083
|
||
|
66 2S 0.00000 0.66386 -0.48031 1.27074 -0.06520
|
||
|
67 3S 0.00000 0.03591 -0.08101 0.25017 0.04759
|
||
|
68 4PX 0.00000 0.09241 -0.19342 0.15012 0.18280
|
||
|
69 4PY 0.00000 0.08977 0.34559 -0.26306 0.16577
|
||
|
70 4PZ -0.04627 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PX 0.00000 -0.47873 0.48410 -0.85724 -0.18508
|
||
|
72 5PY 0.00000 -0.03260 -0.24480 0.20608 -0.20295
|
||
|
73 5PZ 0.04418 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D 0 0.00000 -0.24769 -0.26586 0.24611 0.18185
|
||
|
75 6D+1 -0.00604 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-1 -0.05486 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6D+2 0.00000 -0.18205 -0.13859 0.07956 0.04765
|
||
|
78 6D-2 0.00000 0.17077 0.05724 0.05856 -0.04844
|
||
|
79 4 H 1S 0.00000 0.42290 -0.29239 -0.50683 0.33530
|
||
|
80 2S 0.00000 3.24253 1.52779 -1.30609 1.06093
|
||
|
81 3S 0.00000 0.51495 0.12574 -0.45049 0.23395
|
||
|
82 4PX 0.00000 -0.19280 0.01074 0.27212 0.02214
|
||
|
83 4PY 0.00000 -0.16761 -0.05593 -0.03139 0.37737
|
||
|
84 4PZ -0.06896 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.00000 1.77747 0.64144 -1.09873 0.69890
|
||
|
86 5PY 0.00000 -0.37094 0.05966 0.19415 -0.12833
|
||
|
87 5PZ 0.41455 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D 0 0.00000 -0.56933 0.12720 0.03679 0.20754
|
||
|
89 6D+1 -0.05652 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 -0.06347 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.15284 -0.07469 -0.34533 0.26259
|
||
|
92 6D-2 0.00000 -0.06989 0.01788 0.16255 -0.27778
|
||
|
93 5 H 1S -0.37946 -0.23111 -0.47586 -0.32977 -0.02424
|
||
|
94 2S -2.93617 -1.92363 -0.08755 0.31056 -0.99711
|
||
|
95 3S -0.44811 -0.29500 -0.13496 -0.23032 -0.25661
|
||
|
96 4PX -0.09447 -0.11105 -0.06421 -0.06794 -0.10964
|
||
|
97 4PY 0.17312 0.05265 -0.09287 -0.02726 -0.11746
|
||
|
98 4PZ -0.17920 -0.06669 -0.06199 -0.20683 -0.01266
|
||
|
99 5PX 0.54854 0.71578 0.07785 0.08391 0.12957
|
||
|
100 5PY 0.54150 0.39408 0.14995 0.02970 0.03132
|
||
|
101 5PZ 1.44706 0.76994 0.26534 0.24248 0.62515
|
||
|
102 6D 0 -0.07949 -0.12954 -0.20512 -0.12320 -0.12270
|
||
|
103 6D+1 -0.47864 -0.15311 -0.15653 -0.07792 0.11652
|
||
|
104 6D-1 -0.08281 -0.04778 -0.11600 -0.10471 0.10380
|
||
|
105 6D+2 0.33971 0.11793 -0.01837 -0.15333 -0.12737
|
||
|
106 6D-2 0.07641 -0.06538 -0.18292 -0.01792 -0.36391
|
||
|
107 6 H 1S 0.37946 -0.23111 -0.47586 -0.32977 -0.02424
|
||
|
108 2S 2.93617 -1.92363 -0.08755 0.31056 -0.99711
|
||
|
109 3S 0.44811 -0.29500 -0.13496 -0.23032 -0.25661
|
||
|
110 4PX 0.09447 -0.11105 -0.06421 -0.06794 -0.10964
|
||
|
111 4PY -0.17312 0.05265 -0.09287 -0.02726 -0.11746
|
||
|
112 4PZ -0.17920 0.06669 0.06199 0.20683 0.01266
|
||
|
113 5PX -0.54854 0.71578 0.07785 0.08391 0.12957
|
||
|
114 5PY -0.54150 0.39408 0.14995 0.02970 0.03132
|
||
|
115 5PZ 1.44706 -0.76994 -0.26534 -0.24248 -0.62515
|
||
|
116 6D 0 0.07949 -0.12954 -0.20512 -0.12320 -0.12270
|
||
|
117 6D+1 -0.47864 0.15311 0.15653 0.07792 -0.11652
|
||
|
118 6D-1 -0.08281 0.04778 0.11600 0.10471 -0.10380
|
||
|
119 6D+2 -0.33971 0.11793 -0.01837 -0.15333 -0.12737
|
||
|
120 6D-2 -0.07641 -0.06538 -0.18292 -0.01792 -0.36391
|
||
|
91 92 93 94 95
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.88345 3.97487 4.05612 4.08206 4.09015
|
||
|
1 1 C 1S 0.00000 0.00000 0.03757 0.00000 -0.00545
|
||
|
2 2S 0.00000 0.00000 -0.00634 0.00000 -0.01906
|
||
|
3 3S 0.00000 0.00000 -0.05512 0.00000 0.00818
|
||
|
4 4S 0.00000 0.00000 0.10044 0.00000 -0.26627
|
||
|
5 5PX 0.00000 0.00000 -0.05152 0.00000 -0.02223
|
||
|
6 5PY 0.00000 0.00000 -0.04564 0.00000 -0.06777
|
||
|
7 5PZ -0.18109 0.02796 0.00000 -0.03335 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.71118 0.00000 0.27080
|
||
|
9 6PY 0.00000 0.00000 0.37405 0.00000 0.13039
|
||
|
10 6PZ 2.27347 0.07773 0.00000 0.21252 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.04101 0.00000 0.71008
|
||
|
12 7PY 0.00000 0.00000 0.41452 0.00000 -0.03800
|
||
|
13 7PZ 0.37549 0.03878 0.00000 0.78108 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.11458 0.00000 0.14716
|
||
|
15 8D+1 0.21942 -0.02509 0.00000 0.20315 0.00000
|
||
|
16 8D-1 -0.34566 -0.02702 0.00000 -0.41303 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.04380 0.00000 -0.01304
|
||
|
18 8D-2 0.00000 0.00000 -0.02519 0.00000 -0.40902
|
||
|
19 9D 0 0.00000 0.00000 -0.47064 0.00000 -0.33554
|
||
|
20 9D+1 0.61224 0.06013 0.00000 -0.61817 0.00000
|
||
|
21 9D-1 1.90024 0.20183 0.00000 1.06894 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.31438 0.00000 0.12422
|
||
|
23 9D-2 0.00000 0.00000 -0.28882 0.00000 1.12228
|
||
|
24 10F 0 0.27869 0.02576 0.00000 -0.18711 0.00000
|
||
|
25 10F+1 0.00000 0.00000 -0.27904 0.00000 0.02444
|
||
|
26 10F-1 0.00000 0.00000 -0.21811 0.00000 -0.32227
|
||
|
27 10F+2 0.29272 0.01365 0.00000 -0.20052 0.00000
|
||
|
28 10F-2 0.38434 -0.02418 0.00000 -0.42555 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.23776 0.00000 -0.30841
|
||
|
30 10F-3 0.00000 0.00000 0.15566 0.00000 0.07821
|
||
|
31 2 S 1S 0.00000 0.00000 -0.00300 0.00000 0.00025
|
||
|
32 2S 0.00000 0.00000 -0.25347 0.00000 0.01711
|
||
|
33 3S 0.00000 0.00000 -0.41681 0.00000 0.02548
|
||
|
34 4S 0.00000 0.00000 0.32273 0.00000 -0.06887
|
||
|
35 5S 0.00000 0.00000 0.20547 0.00000 0.56530
|
||
|
36 6PX 0.00000 0.00000 -0.06953 0.00000 0.05372
|
||
|
37 6PY 0.00000 0.00000 0.01828 0.00000 0.01862
|
||
|
38 6PZ 0.08520 -0.01286 0.00000 0.03412 0.00000
|
||
|
39 7PX 0.00000 0.00000 -0.55746 0.00000 0.54936
|
||
|
40 7PY 0.00000 0.00000 0.19471 0.00000 0.10779
|
||
|
41 7PZ 0.58326 -0.11258 0.00000 0.28475 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.23854 0.00000 -0.16598
|
||
|
43 8PY 0.00000 0.00000 -0.06019 0.00000 -0.08729
|
||
|
44 8PZ -0.32139 0.07068 0.00000 -0.12722 0.00000
|
||
|
45 9PX 0.00000 0.00000 -0.26070 0.00000 0.04746
|
||
|
46 9PY 0.00000 0.00000 0.33199 0.00000 0.05614
|
||
|
47 9PZ 0.09437 0.18904 0.00000 -0.17947 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.06219 0.00000 -0.18013
|
||
|
49 10D+1 0.02581 0.05154 0.00000 -0.00913 0.00000
|
||
|
50 10D-1 0.63912 0.09805 0.00000 0.07114 0.00000
|
||
|
51 10D+2 0.00000 0.00000 -0.42769 0.00000 0.10175
|
||
|
52 10D-2 0.00000 0.00000 -0.14573 0.00000 0.09060
|
||
|
53 11D 0 0.00000 0.00000 -0.01983 0.00000 0.02521
|
||
|
54 11D+1 -0.01248 -0.13259 0.00000 0.02767 0.00000
|
||
|
55 11D-1 -0.04792 -0.00839 0.00000 0.05013 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.03043 0.00000 -0.02442
|
||
|
57 11D-2 0.00000 0.00000 -0.04444 0.00000 0.03064
|
||
|
58 12F 0 -0.28354 0.12668 0.00000 -0.06699 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.10054 0.00000 -0.03285
|
||
|
60 12F-1 0.00000 0.00000 -0.02885 0.00000 -0.09549
|
||
|
61 12F+2 -0.32928 -0.26795 0.00000 -0.03119 0.00000
|
||
|
62 12F-2 0.09275 0.04440 0.00000 -0.06226 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.03177 0.00000 -0.01984
|
||
|
64 12F-3 0.00000 0.00000 -0.26282 0.00000 0.03193
|
||
|
65 3 H 1S 0.00000 0.00000 -0.07376 0.00000 0.04074
|
||
|
66 2S 0.00000 0.00000 0.63334 0.00000 -0.44094
|
||
|
67 3S 0.00000 0.00000 0.09305 0.00000 -0.18593
|
||
|
68 4PX 0.00000 0.00000 0.21173 0.00000 -0.21517
|
||
|
69 4PY 0.00000 0.00000 0.91711 0.00000 -0.24801
|
||
|
70 4PZ -0.05092 1.21160 0.00000 -0.14371 0.00000
|
||
|
71 5PX 0.00000 0.00000 -0.38877 0.00000 0.36899
|
||
|
72 5PY 0.00000 0.00000 -0.41641 0.00000 0.04523
|
||
|
73 5PZ 0.01195 -0.61496 0.00000 0.07312 0.00000
|
||
|
74 6D 0 0.00000 0.00000 0.01855 0.00000 -0.00745
|
||
|
75 6D+1 -0.02953 -0.32387 0.00000 0.06153 0.00000
|
||
|
76 6D-1 -0.22972 0.01862 0.00000 0.05187 0.00000
|
||
|
77 6D+2 0.00000 0.00000 -0.07064 0.00000 -0.06227
|
||
|
78 6D-2 0.00000 0.00000 -0.22161 0.00000 0.01662
|
||
|
79 4 H 1S 0.00000 0.00000 -0.12802 0.00000 -0.17183
|
||
|
80 2S 0.00000 0.00000 -0.87779 0.00000 0.57010
|
||
|
81 3S 0.00000 0.00000 -0.20678 0.00000 0.30608
|
||
|
82 4PX 0.00000 0.00000 0.07911 0.00000 -0.14957
|
||
|
83 4PY 0.00000 0.00000 -0.14497 0.00000 -0.38458
|
||
|
84 4PZ -0.06888 0.13097 0.00000 0.61829 0.00000
|
||
|
85 5PX 0.00000 0.00000 -0.54514 0.00000 0.24989
|
||
|
86 5PY 0.00000 0.00000 0.15780 0.00000 0.64523
|
||
|
87 5PZ -0.09834 -0.09785 0.00000 -0.92963 0.00000
|
||
|
88 6D 0 0.00000 0.00000 -0.08855 0.00000 0.00265
|
||
|
89 6D+1 -0.10459 -0.07008 0.00000 -0.27056 0.00000
|
||
|
90 6D-1 -0.39244 -0.09595 0.00000 -0.48509 0.00000
|
||
|
91 6D+2 0.00000 0.00000 -0.20467 0.00000 0.10530
|
||
|
92 6D-2 0.00000 0.00000 0.15159 0.00000 0.16357
|
||
|
93 5 H 1S -0.35815 -0.00127 0.22753 0.17142 0.07492
|
||
|
94 2S -1.97338 -0.15508 0.12508 -0.42023 -0.25936
|
||
|
95 3S -0.34430 -0.01215 -0.03050 -0.24673 -0.10312
|
||
|
96 4PX 0.04014 -0.03445 -0.09372 -0.34474 0.45980
|
||
|
97 4PY -0.32849 0.00182 0.35190 0.23377 0.06137
|
||
|
98 4PZ -0.03682 0.00536 -0.12510 0.07583 -0.25554
|
||
|
99 5PX 0.57222 0.05694 -0.09806 0.53404 -0.60662
|
||
|
100 5PY 0.32941 -0.00449 -0.41362 -0.46288 -0.18365
|
||
|
101 5PZ 0.95249 0.03405 0.03650 -0.09112 0.43670
|
||
|
102 6D 0 -0.10782 -0.02086 0.01308 0.10048 -0.17770
|
||
|
103 6D+1 -0.03655 -0.03790 0.09380 -0.13642 0.06064
|
||
|
104 6D-1 -0.36715 0.00036 0.16971 0.01235 0.28731
|
||
|
105 6D+2 -0.25533 0.01213 -0.11566 -0.11044 0.21994
|
||
|
106 6D-2 -0.03155 0.00836 -0.03482 0.27227 -0.26648
|
||
|
107 6 H 1S 0.35815 0.00127 0.22753 -0.17142 0.07492
|
||
|
108 2S 1.97338 0.15508 0.12508 0.42023 -0.25936
|
||
|
109 3S 0.34430 0.01215 -0.03050 0.24673 -0.10312
|
||
|
110 4PX -0.04014 0.03445 -0.09372 0.34474 0.45980
|
||
|
111 4PY 0.32849 -0.00182 0.35190 -0.23377 0.06137
|
||
|
112 4PZ -0.03682 0.00536 0.12510 0.07583 0.25554
|
||
|
113 5PX -0.57222 -0.05694 -0.09806 -0.53404 -0.60662
|
||
|
114 5PY -0.32941 0.00449 -0.41362 0.46288 -0.18365
|
||
|
115 5PZ 0.95249 0.03405 -0.03650 -0.09112 -0.43670
|
||
|
116 6D 0 0.10782 0.02086 0.01308 -0.10048 -0.17770
|
||
|
117 6D+1 -0.03655 -0.03790 -0.09380 -0.13642 -0.06064
|
||
|
118 6D-1 -0.36715 0.00036 -0.16971 0.01235 -0.28731
|
||
|
119 6D+2 0.25533 -0.01213 -0.11566 0.11044 0.21994
|
||
|
120 6D-2 0.03155 -0.00836 -0.03482 -0.27227 -0.26648
|
||
|
96 97 98 99 100
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.16947 4.27577 4.29452 4.29721 4.35913
|
||
|
1 1 C 1S 0.02919 0.00000 0.01600 0.00000 -0.06889
|
||
|
2 2S 0.06378 0.00000 0.06524 0.00000 -0.08672
|
||
|
3 3S 0.03985 0.00000 0.01654 0.00000 0.06856
|
||
|
4 4S -0.32605 0.00000 -0.00145 0.00000 0.44661
|
||
|
5 5PX -0.05843 0.00000 -0.12722 0.00000 0.02765
|
||
|
6 5PY -0.21536 0.00000 -0.16466 0.00000 0.12739
|
||
|
7 5PZ 0.00000 -0.14794 0.00000 0.04035 0.00000
|
||
|
8 6PX -0.12664 0.00000 -0.21415 0.00000 -0.61147
|
||
|
9 6PY 0.81925 0.00000 0.35743 0.00000 -0.38356
|
||
|
10 6PZ 0.00000 -0.31425 0.00000 0.11209 0.00000
|
||
|
11 7PX -0.11399 0.00000 -0.48011 0.00000 -0.03268
|
||
|
12 7PY -0.50260 0.00000 0.06999 0.00000 -0.22054
|
||
|
13 7PZ 0.00000 -0.60686 0.00000 0.00487 0.00000
|
||
|
14 8D 0 0.11066 0.00000 -0.04727 0.00000 -0.02468
|
||
|
15 8D+1 0.00000 0.04500 0.00000 0.05060 0.00000
|
||
|
16 8D-1 0.00000 -0.04535 0.00000 -0.01757 0.00000
|
||
|
17 8D+2 0.16905 0.00000 -0.00566 0.00000 -0.08936
|
||
|
18 8D-2 0.06411 0.00000 0.01401 0.00000 0.07448
|
||
|
19 9D 0 0.10717 0.00000 0.64526 0.00000 -0.17064
|
||
|
20 9D+1 0.00000 0.45582 0.00000 -0.27102 0.00000
|
||
|
21 9D-1 0.00000 -0.27441 0.00000 0.40047 0.00000
|
||
|
22 9D+2 0.08360 0.00000 0.07540 0.00000 -0.33618
|
||
|
23 9D-2 -0.24816 0.00000 -0.56665 0.00000 -0.01784
|
||
|
24 10F 0 0.00000 -0.16448 0.00000 0.05474 0.00000
|
||
|
25 10F+1 0.28342 0.00000 -0.08273 0.00000 0.20204
|
||
|
26 10F-1 -0.14367 0.00000 -0.38050 0.00000 -0.06500
|
||
|
27 10F+2 0.00000 -0.15291 0.00000 0.15450 0.00000
|
||
|
28 10F-2 0.00000 -0.40873 0.00000 0.23522 0.00000
|
||
|
29 10F+3 -0.08613 0.00000 -0.31341 0.00000 -0.14978
|
||
|
30 10F-3 -0.17188 0.00000 0.10598 0.00000 0.07776
|
||
|
31 2 S 1S -0.00815 0.00000 0.00568 0.00000 -0.00238
|
||
|
32 2S -0.13088 0.00000 0.27175 0.00000 -0.31348
|
||
|
33 3S -0.38596 0.00000 0.49929 0.00000 -0.48489
|
||
|
34 4S -0.00760 0.00000 -0.33990 0.00000 0.42152
|
||
|
35 5S 0.68270 0.00000 0.05778 0.00000 -0.05853
|
||
|
36 6PX -0.02381 0.00000 -0.01629 0.00000 0.02299
|
||
|
37 6PY 0.08180 0.00000 0.01094 0.00000 -0.03408
|
||
|
38 6PZ 0.00000 0.00196 0.00000 0.04381 0.00000
|
||
|
39 7PX -0.17376 0.00000 -0.33958 0.00000 0.39837
|
||
|
40 7PY 0.42042 0.00000 0.40879 0.00000 -0.16963
|
||
|
41 7PZ 0.00000 0.10619 0.00000 0.63689 0.00000
|
||
|
42 8PX 0.07599 0.00000 0.14014 0.00000 -0.15686
|
||
|
43 8PY -0.30697 0.00000 -0.07462 0.00000 0.09236
|
||
|
44 8PZ 0.00000 -0.02249 0.00000 -0.22378 0.00000
|
||
|
45 9PX 0.03447 0.00000 0.19947 0.00000 0.14234
|
||
|
46 9PY 0.41301 0.00000 -0.12940 0.00000 -0.01502
|
||
|
47 9PZ 0.00000 0.13100 0.00000 0.03514 0.00000
|
||
|
48 10D 0 -0.34769 0.00000 -0.03683 0.00000 -0.03430
|
||
|
49 10D+1 0.00000 0.13602 0.00000 0.47406 0.00000
|
||
|
50 10D-1 0.00000 -0.01459 0.00000 0.06138 0.00000
|
||
|
51 10D+2 -0.57498 0.00000 -0.07925 0.00000 0.51256
|
||
|
52 10D-2 -0.15285 0.00000 -0.07040 0.00000 0.51788
|
||
|
53 11D 0 0.06440 0.00000 -0.02754 0.00000 0.00223
|
||
|
54 11D+1 0.00000 0.06888 0.00000 0.16811 0.00000
|
||
|
55 11D-1 0.00000 -0.06998 0.00000 0.00951 0.00000
|
||
|
56 11D+2 0.07724 0.00000 -0.17019 0.00000 0.14132
|
||
|
57 11D-2 -0.06461 0.00000 -0.06365 0.00000 0.07867
|
||
|
58 12F 0 0.00000 -0.08077 0.00000 -0.41391 0.00000
|
||
|
59 12F+1 0.01810 0.00000 0.13779 0.00000 -0.18050
|
||
|
60 12F-1 -0.16368 0.00000 -0.13599 0.00000 -0.07087
|
||
|
61 12F+2 0.00000 0.23644 0.00000 0.33365 0.00000
|
||
|
62 12F-2 0.00000 -0.16752 0.00000 -0.04642 0.00000
|
||
|
63 12F+3 -0.00520 0.00000 0.06481 0.00000 0.30101
|
||
|
64 12F-3 -0.40959 0.00000 0.03518 0.00000 0.56899
|
||
|
65 3 H 1S 0.05467 0.00000 0.02023 0.00000 -0.04231
|
||
|
66 2S -0.01080 0.00000 0.15732 0.00000 -0.46098
|
||
|
67 3S -0.02745 0.00000 -0.21502 0.00000 0.02869
|
||
|
68 4PX 0.14831 0.00000 -0.47377 0.00000 0.50354
|
||
|
69 4PY 0.29799 0.00000 -0.12529 0.00000 0.23635
|
||
|
70 4PZ 0.00000 0.20884 0.00000 0.36514 0.00000
|
||
|
71 5PX -0.11358 0.00000 0.27082 0.00000 -0.22062
|
||
|
72 5PY -0.06788 0.00000 0.10379 0.00000 -0.80526
|
||
|
73 5PZ 0.00000 -0.37836 0.00000 -0.82061 0.00000
|
||
|
74 6D 0 0.07631 0.00000 -0.06598 0.00000 0.01522
|
||
|
75 6D+1 0.00000 0.44377 0.00000 1.02572 0.00000
|
||
|
76 6D-1 0.00000 0.00276 0.00000 -0.15954 0.00000
|
||
|
77 6D+2 0.00503 0.00000 -0.03551 0.00000 0.24429
|
||
|
78 6D-2 -0.34544 0.00000 0.04572 0.00000 0.96932
|
||
|
79 4 H 1S -0.05782 0.00000 -0.08456 0.00000 -0.08611
|
||
|
80 2S -0.31401 0.00000 -0.30700 0.00000 -0.25222
|
||
|
81 3S -0.07755 0.00000 -0.33948 0.00000 -0.03060
|
||
|
82 4PX -0.07970 0.00000 0.23865 0.00000 -0.04685
|
||
|
83 4PY -0.59054 0.00000 0.30819 0.00000 0.10765
|
||
|
84 4PZ 0.00000 -0.61654 0.00000 0.14177 0.00000
|
||
|
85 5PX -0.16792 0.00000 -0.44940 0.00000 -0.17337
|
||
|
86 5PY 0.53317 0.00000 -0.41832 0.00000 -0.00119
|
||
|
87 5PZ 0.00000 0.72444 0.00000 -0.26055 0.00000
|
||
|
88 6D 0 0.29865 0.00000 -0.22829 0.00000 0.18814
|
||
|
89 6D+1 0.00000 0.16251 0.00000 -0.10073 0.00000
|
||
|
90 6D-1 0.00000 -0.51250 0.00000 0.17694 0.00000
|
||
|
91 6D+2 0.10939 0.00000 -0.42906 0.00000 -0.00878
|
||
|
92 6D-2 -0.00854 0.00000 -0.12372 0.00000 0.06101
|
||
|
93 5 H 1S -0.02758 0.08366 0.06604 -0.05653 -0.01505
|
||
|
94 2S -0.11492 0.17505 -0.07039 -0.10612 0.19552
|
||
|
95 3S 0.08302 0.38152 0.20589 -0.05836 -0.00156
|
||
|
96 4PX -0.09186 0.32577 -0.33579 -0.05560 0.00362
|
||
|
97 4PY -0.47256 -0.05885 -0.11261 0.20111 0.02981
|
||
|
98 4PZ 0.23226 -0.00123 0.28742 -0.11897 0.11500
|
||
|
99 5PX 0.16160 -0.46325 0.41693 0.12944 0.00908
|
||
|
100 5PY 0.52153 0.09718 0.22024 -0.25817 -0.08473
|
||
|
101 5PZ -0.11114 -0.11048 -0.43471 0.22463 -0.20372
|
||
|
102 6D 0 0.14302 0.15228 0.17540 -0.23883 0.05865
|
||
|
103 6D+1 -0.15753 0.10577 0.04123 0.02602 -0.17667
|
||
|
104 6D-1 0.07552 -0.12060 0.14191 0.11284 0.22716
|
||
|
105 6D+2 0.24447 0.24021 0.16563 -0.14399 0.13856
|
||
|
106 6D-2 0.05337 0.27329 -0.35253 -0.02344 -0.02774
|
||
|
107 6 H 1S -0.02758 -0.08366 0.06604 0.05653 -0.01505
|
||
|
108 2S -0.11492 -0.17505 -0.07039 0.10612 0.19552
|
||
|
109 3S 0.08302 -0.38152 0.20589 0.05836 -0.00156
|
||
|
110 4PX -0.09186 -0.32577 -0.33579 0.05560 0.00362
|
||
|
111 4PY -0.47256 0.05885 -0.11261 -0.20111 0.02981
|
||
|
112 4PZ -0.23226 -0.00123 -0.28742 -0.11897 -0.11500
|
||
|
113 5PX 0.16160 0.46325 0.41693 -0.12944 0.00908
|
||
|
114 5PY 0.52153 -0.09718 0.22024 0.25817 -0.08473
|
||
|
115 5PZ 0.11114 -0.11048 0.43471 0.22463 0.20372
|
||
|
116 6D 0 0.14302 -0.15228 0.17540 0.23883 0.05865
|
||
|
117 6D+1 0.15753 0.10577 -0.04123 0.02602 0.17667
|
||
|
118 6D-1 -0.07552 -0.12060 -0.14191 0.11284 -0.22716
|
||
|
119 6D+2 0.24447 -0.24021 0.16563 0.14399 0.13856
|
||
|
120 6D-2 0.05337 -0.27329 -0.35253 0.02344 -0.02774
|
||
|
101 102 103 104 105
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.36734 4.40890 4.42843 4.44034 4.56344
|
||
|
1 1 C 1S 0.00000 -0.02801 0.00000 0.09494 0.01889
|
||
|
2 2S 0.00000 -0.08797 0.00000 0.27870 0.22810
|
||
|
3 3S 0.00000 -0.02206 0.00000 0.04893 0.10241
|
||
|
4 4S 0.00000 -0.02121 0.00000 0.12611 -0.28884
|
||
|
5 5PX 0.00000 -0.03933 0.00000 0.16438 -0.03459
|
||
|
6 5PY 0.00000 0.21799 0.00000 -0.49946 0.09583
|
||
|
7 5PZ 0.00368 0.00000 0.02276 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.74659 0.00000 -0.41529 0.09575
|
||
|
9 6PY 0.00000 -0.55049 0.00000 1.59198 0.32825
|
||
|
10 6PZ 0.05059 0.00000 0.49903 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.80983 0.00000 0.57381 -0.22319
|
||
|
12 7PY 0.00000 -0.16046 0.00000 0.51527 0.63095
|
||
|
13 7PZ 0.02562 0.00000 0.91187 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.06160 0.00000 -0.02432 -0.08717
|
||
|
15 8D+1 0.00130 0.00000 -0.11738 0.00000 0.00000
|
||
|
16 8D-1 -0.00443 0.00000 -0.01559 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.04919 0.00000 0.00800 -0.17668
|
||
|
18 8D-2 0.00000 -0.08464 0.00000 0.06648 -0.05913
|
||
|
19 9D 0 0.00000 -0.07901 0.00000 0.11899 -0.26904
|
||
|
20 9D+1 -0.07966 0.00000 0.01685 0.00000 0.00000
|
||
|
21 9D-1 0.03688 0.00000 -0.66647 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.44481 0.00000 0.95414 -0.43820
|
||
|
23 9D-2 0.00000 -0.41173 0.00000 -0.18331 -0.09766
|
||
|
24 10F 0 0.25185 0.00000 -0.12855 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.05827 0.00000 0.15369 0.26461
|
||
|
26 10F-1 0.00000 0.01089 0.00000 -0.22693 -0.19572
|
||
|
27 10F+2 -0.13699 0.00000 -0.13980 0.00000 0.00000
|
||
|
28 10F-2 0.03008 0.00000 -0.07507 0.00000 0.00000
|
||
|
29 10F+3 0.00000 -0.24814 0.00000 0.06352 0.02889
|
||
|
30 10F-3 0.00000 0.13619 0.00000 -0.41600 -0.29035
|
||
|
31 2 S 1S 0.00000 -0.00427 0.00000 0.00357 0.00452
|
||
|
32 2S 0.00000 -0.42129 0.00000 0.60849 -0.25255
|
||
|
33 3S 0.00000 -0.66714 0.00000 0.87605 -0.23633
|
||
|
34 4S 0.00000 0.59122 0.00000 -0.95808 0.38931
|
||
|
35 5S 0.00000 -0.25224 0.00000 0.79970 0.44451
|
||
|
36 6PX 0.00000 -0.05734 0.00000 0.03712 -0.04148
|
||
|
37 6PY 0.00000 -0.05834 0.00000 0.10037 -0.04353
|
||
|
38 6PZ 0.00534 0.00000 -0.03568 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.31210 0.00000 -0.28970 -0.00888
|
||
|
40 7PY 0.00000 -0.71121 0.00000 1.52308 -0.27144
|
||
|
41 7PZ 0.09470 0.00000 -0.21800 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.13867 0.00000 -0.01887 0.15623
|
||
|
43 8PY 0.00000 0.25988 0.00000 -0.46880 0.14606
|
||
|
44 8PZ -0.02978 0.00000 0.12594 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.08997 0.00000 -0.02216 -0.03557
|
||
|
46 9PY 0.00000 -0.01905 0.00000 0.35298 0.10368
|
||
|
47 9PZ 0.02016 0.00000 -0.07788 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.17611 0.00000 -0.21234 0.09511
|
||
|
49 10D+1 0.11767 0.00000 0.26630 0.00000 0.00000
|
||
|
50 10D-1 0.00355 0.00000 -0.34824 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.18923 0.00000 -0.70521 -0.01063
|
||
|
52 10D-2 0.00000 -0.32101 0.00000 0.24660 -0.24531
|
||
|
53 11D 0 0.00000 -0.05721 0.00000 0.00929 -0.08809
|
||
|
54 11D+1 0.01268 0.00000 0.00431 0.00000 0.00000
|
||
|
55 11D-1 0.00019 0.00000 -0.03390 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.15542 0.00000 -0.30087 0.01246
|
||
|
57 11D-2 0.00000 -0.10655 0.00000 0.05818 -0.03056
|
||
|
58 12F 0 -0.05649 0.00000 0.01151 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.05228 0.00000 0.14413 0.01305
|
||
|
60 12F-1 0.00000 0.17711 0.00000 -0.25422 0.08105
|
||
|
61 12F+2 0.05188 0.00000 0.35863 0.00000 0.00000
|
||
|
62 12F-2 0.01195 0.00000 0.01424 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.29743 0.00000 -0.23522 -0.06566
|
||
|
64 12F-3 0.00000 -0.10799 0.00000 -0.12271 -0.17574
|
||
|
65 3 H 1S 0.00000 -0.10707 0.00000 0.17493 0.04199
|
||
|
66 2S 0.00000 -0.01608 0.00000 0.33532 -0.06786
|
||
|
67 3S 0.00000 0.10452 0.00000 -0.19018 0.02109
|
||
|
68 4PX 0.00000 0.58845 0.00000 -0.64371 -0.13115
|
||
|
69 4PY 0.00000 0.10657 0.00000 0.56510 -0.17535
|
||
|
70 4PZ 0.13453 0.00000 0.09718 0.00000 0.00000
|
||
|
71 5PX 0.00000 -0.37975 0.00000 0.17563 0.23785
|
||
|
72 5PY 0.00000 0.05195 0.00000 -0.61686 0.40701
|
||
|
73 5PZ -0.20245 0.00000 -0.31402 0.00000 0.00000
|
||
|
74 6D 0 0.00000 -0.01269 0.00000 0.01526 0.07316
|
||
|
75 6D+1 0.16794 0.00000 0.36666 0.00000 0.00000
|
||
|
76 6D-1 -0.04663 0.00000 -0.05752 0.00000 0.00000
|
||
|
77 6D+2 0.00000 -0.10550 0.00000 0.35906 -0.29922
|
||
|
78 6D-2 0.00000 -0.23173 0.00000 0.22493 -0.28445
|
||
|
79 4 H 1S 0.00000 -0.14588 0.00000 -0.00922 0.02478
|
||
|
80 2S 0.00000 0.85159 0.00000 -0.92605 0.04309
|
||
|
81 3S 0.00000 0.41499 0.00000 0.23486 -0.21324
|
||
|
82 4PX 0.00000 0.06298 0.00000 0.18002 0.15754
|
||
|
83 4PY 0.00000 0.53631 0.00000 0.31024 0.29382
|
||
|
84 4PZ -0.41443 0.00000 0.48553 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.14415 0.00000 -0.53242 -0.19888
|
||
|
86 5PY 0.00000 -0.77584 0.00000 -0.17079 -0.50263
|
||
|
87 5PZ 0.52414 0.00000 -0.56437 0.00000 0.00000
|
||
|
88 6D 0 0.00000 -0.15378 0.00000 0.03369 0.43368
|
||
|
89 6D+1 0.59414 0.00000 -0.29187 0.00000 0.00000
|
||
|
90 6D-1 0.00966 0.00000 0.19498 0.00000 0.00000
|
||
|
91 6D+2 0.00000 -0.29721 0.00000 0.02813 -0.04741
|
||
|
92 6D-2 0.00000 -0.39321 0.00000 -0.15856 -0.35254
|
||
|
93 5 H 1S -0.00583 0.04968 0.14780 0.10593 -0.01320
|
||
|
94 2S -0.02387 -0.06561 -0.29278 -0.52063 0.09538
|
||
|
95 3S -0.02376 -0.16330 -0.39209 -0.29453 -0.04758
|
||
|
96 4PX -0.40958 0.38599 -0.08644 0.20526 -0.19291
|
||
|
97 4PY -0.01208 -0.25309 -0.54437 -0.12270 0.40996
|
||
|
98 4PZ 0.22358 -0.06759 0.23155 -0.30948 -0.14066
|
||
|
99 5PX 0.55683 -0.40589 0.09965 -0.23598 0.23541
|
||
|
100 5PY 0.02333 0.28801 0.73422 0.23344 -0.55291
|
||
|
101 5PZ -0.27584 0.10474 -0.24274 0.41382 0.20969
|
||
|
102 6D 0 0.43668 -0.06801 0.25086 0.00302 -0.11369
|
||
|
103 6D+1 -0.30765 0.05059 -0.03021 0.04886 -0.36743
|
||
|
104 6D-1 0.03713 -0.15430 -0.22328 -0.08709 0.22126
|
||
|
105 6D+2 -0.27567 0.28153 0.29404 0.10531 0.18807
|
||
|
106 6D-2 -0.14569 0.02009 -0.21311 0.18653 0.18189
|
||
|
107 6 H 1S 0.00583 0.04968 -0.14780 0.10593 -0.01320
|
||
|
108 2S 0.02387 -0.06561 0.29278 -0.52063 0.09538
|
||
|
109 3S 0.02376 -0.16330 0.39209 -0.29453 -0.04758
|
||
|
110 4PX 0.40958 0.38599 0.08644 0.20526 -0.19291
|
||
|
111 4PY 0.01208 -0.25309 0.54437 -0.12270 0.40996
|
||
|
112 4PZ 0.22358 0.06759 0.23155 0.30948 0.14066
|
||
|
113 5PX -0.55683 -0.40589 -0.09965 -0.23598 0.23541
|
||
|
114 5PY -0.02333 0.28801 -0.73422 0.23344 -0.55291
|
||
|
115 5PZ -0.27584 -0.10474 -0.24274 -0.41382 -0.20969
|
||
|
116 6D 0 -0.43668 -0.06801 -0.25086 0.00302 -0.11369
|
||
|
117 6D+1 -0.30765 -0.05059 -0.03021 -0.04886 0.36743
|
||
|
118 6D-1 0.03713 0.15430 -0.22328 0.08709 -0.22126
|
||
|
119 6D+2 0.27567 0.28153 -0.29404 0.10531 0.18807
|
||
|
120 6D-2 0.14569 0.02009 0.21311 0.18653 0.18189
|
||
|
106 107 108 109 110
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.68844 4.95171 5.04961 5.05492 5.27776
|
||
|
1 1 C 1S -0.17371 -0.24175 0.01593 0.00000 -0.26758
|
||
|
2 2S -0.40175 -0.16012 -0.02900 0.00000 0.29469
|
||
|
3 3S 0.09571 0.50183 -0.05568 0.00000 0.96688
|
||
|
4 4S -0.41480 -1.00669 0.07998 0.00000 0.02830
|
||
|
5 5PX 0.03096 -0.03401 -0.67675 0.00000 -0.02438
|
||
|
6 5PY 0.17538 -0.38741 -0.01161 0.00000 0.28144
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.69939 0.00000
|
||
|
8 6PX -0.35785 0.17338 1.84832 0.00000 -0.11724
|
||
|
9 6PY -0.05176 2.25164 -0.13860 0.00000 -0.43485
|
||
|
10 6PZ 0.00000 0.00000 0.00000 1.90451 0.00000
|
||
|
11 7PX 0.18732 -0.05785 0.32917 0.00000 -0.00368
|
||
|
12 7PY -0.39562 0.42124 -0.03461 0.00000 -0.11898
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.25684 0.00000
|
||
|
14 8D 0 0.05297 0.06540 -0.20545 0.00000 0.47227
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.19329 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.18220 0.00000
|
||
|
17 8D+2 0.11100 0.11889 0.11448 0.00000 0.76263
|
||
|
18 8D-2 0.07224 -0.02189 -0.12210 0.00000 0.04422
|
||
|
19 9D 0 -0.50879 0.16090 0.21876 0.00000 0.17585
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.21177 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.66304 0.00000
|
||
|
22 9D+2 -0.37199 0.33423 -0.23076 0.00000 0.32206
|
||
|
23 9D-2 -0.15783 -0.02235 0.61114 0.00000 -0.02231
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.43352 0.00000
|
||
|
25 10F+1 0.01478 0.22268 0.22450 0.00000 0.63284
|
||
|
26 10F-1 0.35792 0.16173 -0.17428 0.00000 -0.17436
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.70529 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.12682 0.00000
|
||
|
29 10F+3 -0.01073 -0.06708 0.71196 0.00000 -0.07673
|
||
|
30 10F-3 0.37757 0.26121 0.24961 0.00000 -0.29675
|
||
|
31 2 S 1S -0.00214 -0.01244 -0.00006 0.00000 -0.00358
|
||
|
32 2S -0.91507 0.51483 -0.03205 0.00000 -0.09979
|
||
|
33 3S -1.18495 0.35269 -0.04015 0.00000 -0.21867
|
||
|
34 4S 1.42344 -0.94826 0.04525 0.00000 0.09843
|
||
|
35 5S 1.05013 -0.34385 0.16002 0.00000 0.17827
|
||
|
36 6PX -0.10922 0.01052 0.01611 0.00000 -0.00470
|
||
|
37 6PY 0.02808 0.15165 -0.00319 0.00000 0.01054
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00480 0.00000
|
||
|
39 7PX 0.19626 -1.32810 0.33455 0.00000 -0.17431
|
||
|
40 7PY -0.38425 1.58713 -0.09402 0.00000 0.19772
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.12479 0.00000
|
||
|
42 8PX 0.47767 -0.04914 -0.07320 0.00000 0.02798
|
||
|
43 8PY -0.08281 -0.59796 0.01312 0.00000 -0.06908
|
||
|
44 8PZ 0.00000 0.00000 0.00000 -0.03328 0.00000
|
||
|
45 9PX 0.38521 -0.42192 0.03696 0.00000 0.00610
|
||
|
46 9PY 0.10207 0.22754 -0.00371 0.00000 0.11548
|
||
|
47 9PZ 0.00000 0.00000 0.00000 -0.06326 0.00000
|
||
|
48 10D 0 -0.01451 -0.00772 -0.09200 0.00000 -0.08089
|
||
|
49 10D+1 0.00000 0.00000 0.00000 -0.05228 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.05954 0.00000
|
||
|
51 10D+2 0.01104 -1.15323 0.21839 0.00000 -0.24868
|
||
|
52 10D-2 0.10730 0.07163 0.12398 0.00000 -0.00021
|
||
|
53 11D 0 -0.01756 0.13163 0.01596 0.00000 0.01717
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.01018 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.07571 0.00000
|
||
|
56 11D+2 0.39749 -0.32093 0.03634 0.00000 -0.06415
|
||
|
57 11D-2 -0.06812 0.07028 0.06137 0.00000 0.01357
|
||
|
58 12F 0 0.00000 0.00000 0.00000 -0.07537 0.00000
|
||
|
59 12F+1 0.08025 0.12464 -0.07623 0.00000 0.03844
|
||
|
60 12F-1 0.04532 -0.20496 -0.05389 0.00000 -0.11727
|
||
|
61 12F+2 0.00000 0.00000 0.00000 -0.11960 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 -0.04849 0.00000
|
||
|
63 12F+3 -0.12245 -0.17222 -0.04833 0.00000 -0.07818
|
||
|
64 12F-3 0.15255 -0.22919 0.16005 0.00000 -0.15551
|
||
|
65 3 H 1S 0.46457 -0.37886 0.05074 0.00000 0.02635
|
||
|
66 2S -0.81684 2.09961 -0.36177 0.00000 0.18274
|
||
|
67 3S -0.61832 0.36158 -0.05738 0.00000 -0.03259
|
||
|
68 4PX -0.67526 0.14840 0.00204 0.00000 -0.07053
|
||
|
69 4PY 0.26817 -0.05643 -0.01518 0.00000 0.07313
|
||
|
70 4PZ 0.00000 0.00000 0.00000 0.02264 0.00000
|
||
|
71 5PX 1.08726 -1.35846 0.15051 0.00000 -0.08143
|
||
|
72 5PY -0.41009 0.25649 -0.15344 0.00000 -0.01509
|
||
|
73 5PZ 0.00000 0.00000 0.00000 0.00298 0.00000
|
||
|
74 6D 0 0.39304 -0.30189 0.03937 0.00000 -0.00302
|
||
|
75 6D+1 0.00000 0.00000 0.00000 -0.01833 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.00000 0.00032 0.00000
|
||
|
77 6D+2 -0.52477 0.55157 0.01409 0.00000 0.06282
|
||
|
78 6D-2 0.24792 -0.20214 0.14477 0.00000 -0.07078
|
||
|
79 4 H 1S -0.15698 -0.29805 0.44594 0.00000 -0.09609
|
||
|
80 2S -0.07092 -0.12827 0.84478 0.00000 -0.51270
|
||
|
81 3S 0.31806 0.05936 -0.11902 0.00000 0.02538
|
||
|
82 4PX -0.42261 -0.50310 0.47003 0.00000 -0.31611
|
||
|
83 4PY 0.05290 0.08382 -0.42431 0.00000 0.25855
|
||
|
84 4PZ 0.00000 0.00000 0.00000 -0.08001 0.00000
|
||
|
85 5PX 0.12614 0.06871 -0.30105 0.00000 -0.14307
|
||
|
86 5PY -0.18975 -0.43607 -0.01660 0.00000 0.40965
|
||
|
87 5PZ 0.00000 0.00000 0.00000 -0.59669 0.00000
|
||
|
88 6D 0 0.03044 0.00429 0.35610 0.00000 0.34331
|
||
|
89 6D+1 0.00000 0.00000 0.00000 -0.69007 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.16274 0.00000
|
||
|
91 6D+2 -0.16040 -0.35673 -0.53382 0.00000 -0.00441
|
||
|
92 6D-2 -0.13807 -0.35887 -0.18701 0.00000 0.62275
|
||
|
93 5 H 1S -0.13880 -0.32121 -0.19535 -0.38665 -0.11632
|
||
|
94 2S 0.42244 -0.23409 -0.35732 -0.70594 -0.29517
|
||
|
95 3S 0.09393 0.17653 0.03932 0.13174 0.02663
|
||
|
96 4PX 0.26593 0.22411 0.04316 0.14829 0.12048
|
||
|
97 4PY -0.06085 0.24765 0.19640 0.42186 0.29837
|
||
|
98 4PZ 0.33402 0.47381 0.14438 0.29740 0.24317
|
||
|
99 5PX -0.27268 -0.01858 -0.55854 0.09624 -0.00694
|
||
|
100 5PY -0.13109 -0.43808 0.05158 0.02694 0.42251
|
||
|
101 5PZ -0.26522 0.00435 0.10328 -0.35088 -0.01631
|
||
|
102 6D 0 -0.09138 -0.27300 -0.16845 0.59166 0.07527
|
||
|
103 6D+1 -0.02436 -0.10925 0.59135 0.32414 -0.16073
|
||
|
104 6D-1 0.07914 0.18034 -0.12196 -0.06878 -0.57635
|
||
|
105 6D+2 -0.10640 -0.21523 0.33766 0.00870 0.32300
|
||
|
106 6D-2 0.11917 0.10920 0.13353 -0.12237 -0.27434
|
||
|
107 6 H 1S -0.13880 -0.32121 -0.19535 0.38665 -0.11632
|
||
|
108 2S 0.42244 -0.23409 -0.35732 0.70594 -0.29517
|
||
|
109 3S 0.09393 0.17653 0.03932 -0.13174 0.02663
|
||
|
110 4PX 0.26593 0.22411 0.04316 -0.14829 0.12048
|
||
|
111 4PY -0.06085 0.24765 0.19640 -0.42186 0.29837
|
||
|
112 4PZ -0.33402 -0.47381 -0.14438 0.29740 -0.24317
|
||
|
113 5PX -0.27268 -0.01858 -0.55854 -0.09624 -0.00694
|
||
|
114 5PY -0.13109 -0.43808 0.05158 -0.02694 0.42251
|
||
|
115 5PZ 0.26522 -0.00435 -0.10328 -0.35088 0.01631
|
||
|
116 6D 0 -0.09138 -0.27300 -0.16845 -0.59166 0.07527
|
||
|
117 6D+1 0.02436 0.10925 -0.59135 0.32414 0.16073
|
||
|
118 6D-1 -0.07914 -0.18034 0.12196 -0.06878 0.57635
|
||
|
119 6D+2 -0.10640 -0.21523 0.33766 -0.00870 0.32300
|
||
|
120 6D-2 0.11917 0.10920 0.13353 0.12237 -0.27434
|
||
|
111 112 113 114 115
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.36428 5.39204 5.47367 5.55005 5.55946
|
||
|
1 1 C 1S 0.00000 -0.00562 0.00000 -0.02085 0.00000
|
||
|
2 2S 0.00000 -0.25223 0.00000 -1.17458 0.00000
|
||
|
3 3S 0.00000 -0.17714 0.00000 -0.91034 0.00000
|
||
|
4 4S 0.00000 -0.17609 0.00000 -1.85482 0.00000
|
||
|
5 5PX 0.00000 0.38678 0.00000 0.08047 0.00000
|
||
|
6 5PY 0.00000 0.00263 0.00000 -0.14750 0.00000
|
||
|
7 5PZ 0.40364 0.00000 -0.00614 0.00000 0.12081
|
||
|
8 6PX 0.00000 1.26013 0.00000 1.61108 0.00000
|
||
|
9 6PY 0.00000 -0.17699 0.00000 -0.86257 0.00000
|
||
|
10 6PZ 1.46577 0.00000 0.36871 0.00000 3.01272
|
||
|
11 7PX 0.00000 0.30875 0.00000 0.34232 0.00000
|
||
|
12 7PY 0.00000 -0.09560 0.00000 -0.04412 0.00000
|
||
|
13 7PZ 0.30416 0.00000 0.06823 0.00000 0.70303
|
||
|
14 8D 0 0.00000 0.33637 0.00000 -0.08317 0.00000
|
||
|
15 8D+1 0.38618 0.00000 0.01069 0.00000 -0.27484
|
||
|
16 8D-1 -0.21467 0.00000 -0.01706 0.00000 0.57232
|
||
|
17 8D+2 0.00000 -0.17732 0.00000 0.11257 0.00000
|
||
|
18 8D-2 0.00000 -0.28743 0.00000 0.36701 0.00000
|
||
|
19 9D 0 0.00000 0.25075 0.00000 -0.29475 0.00000
|
||
|
20 9D+1 0.25145 0.00000 0.04399 0.00000 -0.82863
|
||
|
21 9D-1 -0.68317 0.00000 -0.00649 0.00000 1.23748
|
||
|
22 9D+2 0.00000 -0.06916 0.00000 0.33580 0.00000
|
||
|
23 9D-2 0.00000 -0.70143 0.00000 0.81696 0.00000
|
||
|
24 10F 0 0.34374 0.00000 1.42044 0.00000 -0.23872
|
||
|
25 10F+1 0.00000 0.34029 0.00000 0.71485 0.00000
|
||
|
26 10F-1 0.00000 -0.53858 0.00000 -0.05844 0.00000
|
||
|
27 10F+2 0.78538 0.00000 -0.92961 0.00000 -0.18336
|
||
|
28 10F-2 -0.66326 0.00000 -0.22231 0.00000 -0.53709
|
||
|
29 10F+3 0.00000 0.64094 0.00000 -0.49879 0.00000
|
||
|
30 10F-3 0.00000 0.63196 0.00000 0.13426 0.00000
|
||
|
31 2 S 1S 0.00000 -0.00008 0.00000 0.01300 0.00000
|
||
|
32 2S 0.00000 -0.08757 0.00000 0.27450 0.00000
|
||
|
33 3S 0.00000 -0.10581 0.00000 0.63860 0.00000
|
||
|
34 4S 0.00000 0.14890 0.00000 -0.34093 0.00000
|
||
|
35 5S 0.00000 0.16569 0.00000 0.33567 0.00000
|
||
|
36 6PX 0.00000 -0.00957 0.00000 0.02778 0.00000
|
||
|
37 6PY 0.00000 -0.00512 0.00000 -0.02072 0.00000
|
||
|
38 6PZ -0.01794 0.00000 -0.00013 0.00000 0.02205
|
||
|
39 7PX 0.00000 -0.02453 0.00000 0.71841 0.00000
|
||
|
40 7PY 0.00000 -0.04310 0.00000 -0.15956 0.00000
|
||
|
41 7PZ -0.17926 0.00000 0.01015 0.00000 0.16433
|
||
|
42 8PX 0.00000 0.03726 0.00000 -0.11298 0.00000
|
||
|
43 8PY 0.00000 0.02391 0.00000 0.09976 0.00000
|
||
|
44 8PZ 0.06252 0.00000 -0.00318 0.00000 -0.07728
|
||
|
45 9PX 0.00000 0.13260 0.00000 0.05803 0.00000
|
||
|
46 9PY 0.00000 -0.00112 0.00000 0.02962 0.00000
|
||
|
47 9PZ -0.02422 0.00000 -0.00868 0.00000 -0.06283
|
||
|
48 10D 0 0.00000 0.00100 0.00000 -0.04121 0.00000
|
||
|
49 10D+1 0.01253 0.00000 0.01811 0.00000 0.13368
|
||
|
50 10D-1 -0.11711 0.00000 -0.01550 0.00000 0.09202
|
||
|
51 10D+2 0.00000 0.13083 0.00000 0.27270 0.00000
|
||
|
52 10D-2 0.00000 0.06816 0.00000 -0.02673 0.00000
|
||
|
53 11D 0 0.00000 -0.02395 0.00000 -0.08815 0.00000
|
||
|
54 11D+1 -0.03249 0.00000 -0.00009 0.00000 -0.03558
|
||
|
55 11D-1 -0.00150 0.00000 0.00478 0.00000 -0.01160
|
||
|
56 11D+2 0.00000 0.05103 0.00000 0.10197 0.00000
|
||
|
57 11D-2 0.00000 -0.03429 0.00000 -0.04010 0.00000
|
||
|
58 12F 0 0.01915 0.00000 -0.04467 0.00000 -0.04378
|
||
|
59 12F+1 0.00000 -0.03127 0.00000 -0.12537 0.00000
|
||
|
60 12F-1 0.00000 -0.04284 0.00000 0.10275 0.00000
|
||
|
61 12F+2 -0.00435 0.00000 0.03573 0.00000 -0.00854
|
||
|
62 12F-2 -0.04846 0.00000 -0.02975 0.00000 0.06872
|
||
|
63 12F+3 0.00000 0.04865 0.00000 0.08057 0.00000
|
||
|
64 12F-3 0.00000 0.16903 0.00000 -0.09116 0.00000
|
||
|
65 3 H 1S 0.00000 0.08305 0.00000 0.04467 0.00000
|
||
|
66 2S 0.00000 -0.25787 0.00000 -0.77070 0.00000
|
||
|
67 3S 0.00000 -0.12802 0.00000 -0.05946 0.00000
|
||
|
68 4PX 0.00000 -0.02241 0.00000 0.08979 0.00000
|
||
|
69 4PY 0.00000 0.05172 0.00000 -0.00428 0.00000
|
||
|
70 4PZ -0.00332 0.00000 -0.01679 0.00000 -0.01936
|
||
|
71 5PX 0.00000 0.12124 0.00000 0.45457 0.00000
|
||
|
72 5PY 0.00000 -0.24486 0.00000 0.01037 0.00000
|
||
|
73 5PZ 0.01610 0.00000 -0.02185 0.00000 -0.03327
|
||
|
74 6D 0 0.00000 0.05638 0.00000 0.08208 0.00000
|
||
|
75 6D+1 -0.01589 0.00000 0.04175 0.00000 0.03049
|
||
|
76 6D-1 0.02236 0.00000 0.00673 0.00000 -0.00462
|
||
|
77 6D+2 0.00000 0.03306 0.00000 -0.20588 0.00000
|
||
|
78 6D-2 0.00000 0.17416 0.00000 -0.04073 0.00000
|
||
|
79 4 H 1S 0.00000 -0.62746 0.00000 -0.86481 0.00000
|
||
|
80 2S 0.00000 1.78876 0.00000 2.68092 0.00000
|
||
|
81 3S 0.00000 0.31614 0.00000 0.42796 0.00000
|
||
|
82 4PX 0.00000 -0.35762 0.00000 -0.19153 0.00000
|
||
|
83 4PY 0.00000 -0.39622 0.00000 0.34664 0.00000
|
||
|
84 4PZ -0.25296 0.00000 0.56533 0.00000 -0.32405
|
||
|
85 5PX 0.00000 1.20828 0.00000 1.80999 0.00000
|
||
|
86 5PY 0.00000 -0.92822 0.00000 -0.02661 0.00000
|
||
|
87 5PZ 0.05588 0.00000 0.23186 0.00000 -1.02163
|
||
|
88 6D 0 0.00000 -0.30861 0.00000 -0.27885 0.00000
|
||
|
89 6D+1 -0.04398 0.00000 0.57812 0.00000 -0.98644
|
||
|
90 6D-1 0.22185 0.00000 -0.41878 0.00000 0.02524
|
||
|
91 6D+2 0.00000 0.09267 0.00000 0.91649 0.00000
|
||
|
92 6D-2 0.00000 -1.08217 0.00000 0.09684 0.00000
|
||
|
93 5 H 1S 0.49565 0.19119 0.01914 -0.47094 0.42543
|
||
|
94 2S -1.45330 -0.57783 -0.26933 0.59368 -2.36773
|
||
|
95 3S -0.21318 -0.08307 -0.02360 0.18095 -0.28732
|
||
|
96 4PX -0.13625 -0.21384 0.53521 -0.03024 0.15220
|
||
|
97 4PY 0.33515 0.18780 0.10058 0.22672 -0.06303
|
||
|
98 4PZ -0.29442 -0.05434 -0.31250 0.26365 -0.02555
|
||
|
99 5PX 0.35328 0.22360 0.30379 -0.64277 1.16560
|
||
|
100 5PY 0.88173 0.52019 0.11774 -0.26168 0.10959
|
||
|
101 5PZ 0.84591 0.22399 -0.03322 -0.13589 1.02501
|
||
|
102 6D 0 -0.03939 0.14704 0.48354 -0.17936 -0.09010
|
||
|
103 6D+1 -0.07254 -0.00357 -0.34099 0.44108 -0.65053
|
||
|
104 6D-1 -0.80207 -0.51254 0.13374 0.11379 -0.03266
|
||
|
105 6D+2 0.28629 0.14575 -0.17544 0.25566 -0.48819
|
||
|
106 6D-2 -0.45861 -0.10969 -0.50788 0.12255 -0.09122
|
||
|
107 6 H 1S -0.49565 0.19119 -0.01914 -0.47094 -0.42543
|
||
|
108 2S 1.45330 -0.57783 0.26933 0.59368 2.36773
|
||
|
109 3S 0.21318 -0.08307 0.02360 0.18095 0.28732
|
||
|
110 4PX 0.13625 -0.21384 -0.53521 -0.03024 -0.15220
|
||
|
111 4PY -0.33515 0.18780 -0.10058 0.22672 0.06303
|
||
|
112 4PZ -0.29442 0.05434 -0.31250 -0.26365 -0.02555
|
||
|
113 5PX -0.35328 0.22360 -0.30379 -0.64277 -1.16560
|
||
|
114 5PY -0.88173 0.52019 -0.11774 -0.26168 -0.10959
|
||
|
115 5PZ 0.84591 -0.22399 -0.03322 0.13589 1.02501
|
||
|
116 6D 0 0.03939 0.14704 -0.48354 -0.17936 0.09010
|
||
|
117 6D+1 -0.07254 0.00357 -0.34099 -0.44108 -0.65053
|
||
|
118 6D-1 -0.80207 0.51254 0.13374 -0.11379 -0.03266
|
||
|
119 6D+2 -0.28629 0.14575 0.17544 0.25566 0.48819
|
||
|
120 6D-2 0.45861 -0.10969 0.50788 0.12255 0.09122
|
||
|
116 117 118 119 120
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.57888 5.97500 6.17816 6.19848 13.17189
|
||
|
1 1 C 1S -0.00288 0.04331 0.00000 0.00244 2.32476
|
||
|
2 2S 0.86535 -0.32431 0.00000 -0.05014 11.69139
|
||
|
3 3S 0.73698 -0.46359 0.00000 -0.05667 -2.62098
|
||
|
4 4S 1.41686 -1.04935 0.00000 -0.17736 6.42200
|
||
|
5 5PX 0.16213 -0.02058 0.00000 -0.00309 0.00831
|
||
|
6 5PY 0.12724 0.28449 0.00000 0.04609 -0.11473
|
||
|
7 5PZ 0.00000 0.00000 0.01089 0.00000 0.00000
|
||
|
8 6PX 2.54819 -0.47283 0.00000 5.38865 -0.12681
|
||
|
9 6PY 0.88306 -1.31867 0.00000 0.13833 3.52707
|
||
|
10 6PZ 0.00000 0.00000 5.39221 0.00000 0.00000
|
||
|
11 7PX 0.66328 -0.23549 0.00000 1.05691 0.02736
|
||
|
12 7PY 0.06862 -0.07814 0.00000 0.02445 0.72918
|
||
|
13 7PZ 0.00000 0.00000 1.11965 0.00000 0.00000
|
||
|
14 8D 0 -0.09257 -0.19036 0.00000 1.15964 0.28418
|
||
|
15 8D+1 0.00000 0.00000 1.27240 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.94698 0.00000 0.00000
|
||
|
17 8D+2 0.00740 0.05803 0.00000 -0.77095 0.45138
|
||
|
18 8D-2 0.42860 -0.10296 0.00000 0.76136 0.05327
|
||
|
19 9D 0 -0.58681 -0.66389 0.00000 1.53023 0.83141
|
||
|
20 9D+1 0.00000 0.00000 1.74853 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.14534 0.00000 0.00000
|
||
|
22 9D+2 0.06976 -0.46399 0.00000 -1.14765 1.11110
|
||
|
23 9D-2 1.07515 0.00212 0.00000 0.96992 0.24820
|
||
|
24 10F 0 0.00000 0.00000 0.14512 0.00000 0.00000
|
||
|
25 10F+1 -0.47557 0.02143 0.00000 0.00257 0.95124
|
||
|
26 10F-1 -0.50954 0.08426 0.00000 0.67365 0.46829
|
||
|
27 10F+2 0.00000 0.00000 0.03462 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.82366 0.00000 0.00000
|
||
|
29 10F+3 -0.06538 -0.05473 0.00000 0.27961 -0.31100
|
||
|
30 10F-3 0.19493 0.20924 0.00000 -0.43437 0.48256
|
||
|
31 2 S 1S -0.00682 -0.09727 0.00000 -0.01491 0.00596
|
||
|
32 2S -0.17409 -2.71811 0.00000 -0.42106 0.05394
|
||
|
33 3S -0.38041 -5.54953 0.00000 -0.85501 0.23462
|
||
|
34 4S 0.18587 3.82071 0.00000 0.58930 0.03964
|
||
|
35 5S 0.11468 -1.19909 0.00000 -0.11562 -0.15225
|
||
|
36 6PX 0.01813 -0.12476 0.00000 -0.02243 0.03458
|
||
|
37 6PY 0.01813 -0.05001 0.00000 -0.00871 -0.03825
|
||
|
38 6PZ 0.00000 0.00000 -0.00106 0.00000 0.00000
|
||
|
39 7PX 0.00413 -4.24781 0.00000 -0.67946 0.57888
|
||
|
40 7PY 0.11695 -0.45522 0.00000 -0.08314 -0.36213
|
||
|
41 7PZ 0.00000 0.00000 -0.01818 0.00000 0.00000
|
||
|
42 8PX -0.05329 0.50200 0.00000 0.09323 -0.12884
|
||
|
43 8PY -0.09415 0.22980 0.00000 0.04124 0.21660
|
||
|
44 8PZ 0.00000 0.00000 0.01021 0.00000 0.00000
|
||
|
45 9PX 0.01241 -0.58045 0.00000 -0.13086 0.19814
|
||
|
46 9PY 0.07044 0.31186 0.00000 0.02525 -0.23147
|
||
|
47 9PZ 0.00000 0.00000 -0.12162 0.00000 0.00000
|
||
|
48 10D 0 0.03035 1.16013 0.00000 0.15686 -0.09817
|
||
|
49 10D+1 0.00000 0.00000 -0.00735 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.06095 0.00000 0.00000
|
||
|
51 10D+2 -0.16774 -1.41570 0.00000 -0.18467 0.51009
|
||
|
52 10D-2 0.27181 0.41478 0.00000 0.02022 0.07522
|
||
|
53 11D 0 0.00581 0.50419 0.00000 0.06298 -0.01396
|
||
|
54 11D+1 0.00000 0.00000 -0.00912 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00427 0.00000 0.00000
|
||
|
56 11D+2 -0.00492 -0.53510 0.00000 -0.07956 0.00244
|
||
|
57 11D-2 -0.02930 0.18312 0.00000 0.01544 -0.02141
|
||
|
58 12F 0 0.00000 0.00000 0.00446 0.00000 0.00000
|
||
|
59 12F+1 0.02777 0.59844 0.00000 0.08637 -0.05159
|
||
|
60 12F-1 -0.03397 0.10510 0.00000 0.01081 0.05693
|
||
|
61 12F+2 0.00000 0.00000 0.02763 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 -0.01318 0.00000 0.00000
|
||
|
63 12F+3 -0.09213 -0.74013 0.00000 -0.11056 0.08803
|
||
|
64 12F-3 0.00168 0.44962 0.00000 0.05183 0.14991
|
||
|
65 3 H 1S 0.04712 -0.56471 0.00000 -0.09187 0.08587
|
||
|
66 2S 0.12450 5.61929 0.00000 0.83643 -0.83003
|
||
|
67 3S -0.08128 0.37740 0.00000 -0.02780 -0.10032
|
||
|
68 4PX -0.04887 -0.37637 0.00000 -0.06151 0.01964
|
||
|
69 4PY 0.11063 0.02510 0.00000 0.03004 0.01452
|
||
|
70 4PZ 0.00000 0.00000 0.00649 0.00000 0.00000
|
||
|
71 5PX -0.08829 -3.29499 0.00000 -0.48269 0.37036
|
||
|
72 5PY -0.23936 0.47133 0.00000 0.06024 -0.22004
|
||
|
73 5PZ 0.00000 0.00000 -0.02732 0.00000 0.00000
|
||
|
74 6D 0 0.00120 -0.64182 0.00000 -0.10304 0.03462
|
||
|
75 6D+1 0.00000 0.00000 0.01595 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 -0.02333 0.00000 0.00000
|
||
|
77 6D+2 0.08693 1.01519 0.00000 0.12356 -0.02363
|
||
|
78 6D-2 0.05119 -0.28969 0.00000 -0.07778 0.07455
|
||
|
79 4 H 1S -0.06987 -0.14729 0.00000 0.38563 -0.10016
|
||
|
80 2S 1.49710 0.16023 0.00000 5.76747 -5.27493
|
||
|
81 3S 0.16696 -0.01186 0.00000 0.26930 -0.70954
|
||
|
82 4PX 0.12337 -0.13225 0.00000 1.16938 -0.57989
|
||
|
83 4PY -0.12710 0.06743 0.00000 -0.25941 0.16731
|
||
|
84 4PZ 0.00000 0.00000 0.18800 0.00000 0.00000
|
||
|
85 5PX 0.90405 0.10713 0.00000 2.45713 -2.56682
|
||
|
86 5PY 0.07290 0.03224 0.00000 -0.74357 0.71496
|
||
|
87 5PZ 0.00000 0.00000 0.05965 0.00000 0.00000
|
||
|
88 6D 0 -0.03274 0.07460 0.00000 -0.53383 0.32159
|
||
|
89 6D+1 0.00000 0.00000 0.25883 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 -0.04803 0.00000 0.00000
|
||
|
91 6D+2 0.29074 0.07339 0.00000 0.77233 -0.50540
|
||
|
92 6D-2 -0.00981 0.06119 0.00000 -0.40151 0.30623
|
||
|
93 5 H 1S 0.69775 -0.08432 -0.34303 -0.21701 -0.09030
|
||
|
94 2S -2.26594 1.16583 -4.85646 -2.69494 -5.68071
|
||
|
95 3S -0.38846 0.10849 -0.23401 -0.09686 -0.81389
|
||
|
96 4PX -0.24118 -0.09774 0.39291 0.39913 0.26968
|
||
|
97 4PY -0.20785 -0.02361 0.31234 0.19077 0.22334
|
||
|
98 4PZ -0.03336 -0.06930 0.91972 0.43431 0.49905
|
||
|
99 5PX 0.03672 -0.20011 0.90466 0.56005 1.24036
|
||
|
100 5PY 0.28438 -0.24033 0.83413 0.45550 1.02943
|
||
|
101 5PZ 1.65197 -0.34046 1.76383 0.96144 2.33850
|
||
|
102 6D 0 -0.95354 0.05599 -0.55162 -0.11191 -0.36138
|
||
|
103 6D+1 -0.08128 0.11912 -0.50882 -0.43150 -0.41813
|
||
|
104 6D-1 -0.19119 0.08305 -0.42331 -0.21050 -0.36271
|
||
|
105 6D+2 0.07722 0.08579 0.01378 -0.09426 -0.04053
|
||
|
106 6D-2 -0.02735 0.04003 -0.18628 -0.18059 -0.19945
|
||
|
107 6 H 1S 0.69775 -0.08432 0.34303 -0.21701 -0.09030
|
||
|
108 2S -2.26594 1.16583 4.85646 -2.69494 -5.68071
|
||
|
109 3S -0.38846 0.10849 0.23401 -0.09686 -0.81389
|
||
|
110 4PX -0.24118 -0.09774 -0.39291 0.39913 0.26968
|
||
|
111 4PY -0.20785 -0.02361 -0.31234 0.19077 0.22334
|
||
|
112 4PZ 0.03336 0.06930 0.91972 -0.43431 -0.49905
|
||
|
113 5PX 0.03672 -0.20011 -0.90466 0.56005 1.24036
|
||
|
114 5PY 0.28438 -0.24033 -0.83413 0.45550 1.02943
|
||
|
115 5PZ -1.65197 0.34046 1.76383 -0.96144 -2.33850
|
||
|
116 6D 0 -0.95354 0.05599 0.55162 -0.11191 -0.36138
|
||
|
117 6D+1 0.08128 -0.11912 -0.50882 0.43150 0.41813
|
||
|
118 6D-1 0.19119 -0.08305 -0.42331 0.21050 0.36271
|
||
|
119 6D+2 0.07722 0.08579 -0.01378 -0.09426 -0.04053
|
||
|
120 6D-2 -0.02735 0.04003 0.18628 -0.18059 -0.19945
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98957
|
||
|
2 2S -0.08419 0.19066
|
||
|
3 3S 0.02425 0.03934 0.00995
|
||
|
4 4S -0.02745 0.08058 0.01705 0.03627
|
||
|
5 5PX -0.00010 0.00056 0.00010 0.00302 0.05793
|
||
|
6 5PY -0.00404 0.00684 0.00212 0.00280 0.00044
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.00002 0.00053 0.00009 0.00369 0.07099
|
||
|
9 6PY -0.00100 0.00540 0.00222 0.00220 0.00027
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00058 0.00186 0.00036 0.00256 0.03382
|
||
|
12 7PY -0.00167 0.00461 0.00141 0.00093 -0.00140
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00019 0.00081 0.00021 0.00056 0.00304
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00018 0.00099 0.00028 0.00043 -0.00232
|
||
|
18 8D-2 -0.00009 0.00029 0.00006 0.00023 0.00207
|
||
|
19 9D 0 0.00040 0.00023 0.00014 0.00042 0.00366
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00003 0.00176 0.00051 0.00086 -0.00258
|
||
|
23 9D-2 0.00001 0.00016 0.00003 0.00009 0.00059
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00038 0.00242 0.00053 0.00102 -0.00012
|
||
|
26 10F-1 -0.00062 0.00208 0.00043 0.00084 0.00004
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00016 -0.00088 -0.00019 -0.00037 -0.00027
|
||
|
30 10F-3 -0.00066 0.00215 0.00044 0.00087 0.00008
|
||
|
31 2 S 1S -0.00039 0.00066 -0.00001 -0.00289 0.00041
|
||
|
32 2S 0.00130 -0.00145 0.00032 0.01148 -0.00180
|
||
|
33 3S -0.00175 0.00336 -0.00069 -0.02251 0.00294
|
||
|
34 4S 0.00021 -0.00185 -0.00057 -0.00372 0.00064
|
||
|
35 5S 0.00598 -0.01556 -0.00397 -0.02190 0.00593
|
||
|
36 6PX 0.00000 -0.00078 -0.00021 -0.00009 0.00022
|
||
|
37 6PY 0.01044 -0.02689 -0.00544 -0.00960 -0.00068
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00018 0.00060 0.00049 -0.00101 -0.00126
|
||
|
40 7PY -0.01980 0.05476 0.01044 0.02872 0.00175
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.00021 0.00078 0.00030 -0.00031 -0.00086
|
||
|
43 8PY -0.00855 0.02196 0.00415 0.01188 0.00050
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.00150 0.00463 0.00109 0.00249 -0.00600
|
||
|
46 9PY -0.00586 0.01647 0.00303 0.00984 -0.00120
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00134 -0.00447 -0.00092 -0.00198 0.00126
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00309 -0.00920 -0.00177 -0.00478 -0.00153
|
||
|
52 10D-2 -0.00025 0.00103 0.00020 0.00080 0.00470
|
||
|
53 11D 0 0.00144 -0.00386 -0.00076 -0.00132 0.00070
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00334 -0.00885 -0.00171 -0.00471 -0.00137
|
||
|
57 11D-2 -0.00025 0.00062 0.00011 0.00068 0.00393
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 -0.00013 0.00029 0.00005 0.00032 -0.00020
|
||
|
60 12F-1 0.00066 -0.00206 -0.00040 -0.00093 0.00006
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00014 -0.00033 -0.00006 -0.00045 -0.00184
|
||
|
64 12F-3 0.00060 -0.00177 -0.00034 -0.00061 0.00000
|
||
|
65 3 H 1S 0.00166 -0.00424 -0.00082 -0.00602 -0.00342
|
||
|
66 2S 0.00180 -0.00502 -0.00092 -0.00793 -0.00640
|
||
|
67 3S 0.00115 -0.00324 -0.00049 -0.00292 -0.00656
|
||
|
68 4PX -0.00015 0.00044 0.00010 0.00064 0.00008
|
||
|
69 4PY -0.00014 0.00040 0.00008 0.00017 0.00019
|
||
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 5PX 0.00017 -0.00025 -0.00002 0.00054 -0.00025
|
||
|
72 5PY -0.00060 0.00104 0.00018 0.00051 0.00014
|
||
|
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D 0 0.00008 -0.00012 -0.00002 0.00000 -0.00007
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6D+2 0.00003 -0.00002 -0.00001 -0.00011 0.00001
|
||
|
78 6D-2 0.00017 -0.00030 -0.00005 -0.00013 -0.00011
|
||
|
79 4 H 1S -0.01465 0.03589 0.00765 0.01326 -0.04017
|
||
|
80 2S -0.01812 0.04149 0.00883 0.01436 -0.06561
|
||
|
81 3S -0.00269 0.00445 0.00104 0.00044 -0.02548
|
||
|
82 4PX -0.00171 0.00346 0.00072 0.00132 -0.00324
|
||
|
83 4PY 0.00046 -0.00092 -0.00018 -0.00033 0.00128
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX -0.00121 0.00188 0.00038 0.00057 -0.00440
|
||
|
86 5PY 0.00053 -0.00110 -0.00019 -0.00047 0.00201
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D 0 0.00026 -0.00036 -0.00007 -0.00013 0.00054
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 -0.00033 0.00035 0.00007 0.00011 -0.00067
|
||
|
92 6D-2 0.00026 -0.00034 -0.00006 -0.00012 0.00058
|
||
|
93 5 H 1S -0.01501 0.03709 0.00791 0.01658 0.01881
|
||
|
94 2S -0.01882 0.04317 0.00918 0.01943 0.02993
|
||
|
95 3S -0.00244 0.00360 0.00082 0.00162 0.01246
|
||
|
96 4PX 0.00079 -0.00159 -0.00034 -0.00067 0.00022
|
||
|
97 4PY 0.00063 -0.00129 -0.00026 -0.00060 -0.00081
|
||
|
98 4PZ 0.00149 -0.00304 -0.00064 -0.00138 -0.00173
|
||
|
99 5PX 0.00063 -0.00101 -0.00021 -0.00034 0.00127
|
||
|
100 5PY 0.00061 -0.00102 -0.00017 -0.00048 -0.00084
|
||
|
101 5PZ 0.00111 -0.00164 -0.00033 -0.00075 -0.00290
|
||
|
102 6D 0 -0.00022 0.00023 0.00005 0.00012 0.00052
|
||
|
103 6D+1 -0.00030 0.00039 0.00008 0.00016 0.00004
|
||
|
104 6D-1 -0.00027 0.00032 0.00006 0.00015 0.00035
|
||
|
105 6D+2 0.00001 -0.00005 -0.00001 -0.00003 -0.00018
|
||
|
106 6D-2 -0.00014 0.00017 0.00003 0.00007 0.00005
|
||
|
107 6 H 1S -0.01501 0.03709 0.00791 0.01658 0.01881
|
||
|
108 2S -0.01882 0.04317 0.00918 0.01943 0.02993
|
||
|
109 3S -0.00244 0.00360 0.00082 0.00162 0.01246
|
||
|
110 4PX 0.00079 -0.00159 -0.00034 -0.00067 0.00022
|
||
|
111 4PY 0.00063 -0.00129 -0.00026 -0.00060 -0.00081
|
||
|
112 4PZ -0.00149 0.00304 0.00064 0.00138 0.00173
|
||
|
113 5PX 0.00063 -0.00101 -0.00021 -0.00034 0.00127
|
||
|
114 5PY 0.00061 -0.00102 -0.00017 -0.00048 -0.00084
|
||
|
115 5PZ -0.00111 0.00164 0.00033 0.00075 0.00290
|
||
|
116 6D 0 -0.00022 0.00023 0.00005 0.00012 0.00052
|
||
|
117 6D+1 0.00030 -0.00039 -0.00008 -0.00016 -0.00004
|
||
|
118 6D-1 0.00027 -0.00032 -0.00006 -0.00015 -0.00035
|
||
|
119 6D+2 0.00001 -0.00005 -0.00001 -0.00003 -0.00018
|
||
|
120 6D-2 -0.00014 0.00017 0.00003 0.00007 0.00005
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.04367
|
||
|
7 5PZ 0.00000 0.05832
|
||
|
8 6PX 0.00001 0.00000 0.08702
|
||
|
9 6PY 0.06028 0.00000 -0.00039 0.08332
|
||
|
10 6PZ 0.00000 0.07168 0.00000 0.00000 0.08809
|
||
|
11 7PX -0.00090 0.00000 0.04146 -0.00146 0.00000
|
||
|
12 7PY 0.02671 0.00000 -0.00205 0.03686 0.00000
|
||
|
13 7PZ 0.00000 0.03286 0.00000 0.00000 0.04046
|
||
|
14 8D 0 0.00203 0.00000 0.00371 0.00277 0.00000
|
||
|
15 8D+1 0.00000 0.00339 0.00000 0.00000 0.00418
|
||
|
16 8D-1 0.00000 0.00276 0.00000 0.00000 0.00342
|
||
|
17 8D+2 0.00314 0.00000 -0.00287 0.00435 0.00000
|
||
|
18 8D-2 0.00025 0.00000 0.00253 0.00033 0.00000
|
||
|
19 9D 0 0.00376 0.00000 0.00445 0.00518 0.00000
|
||
|
20 9D+1 0.00000 0.00416 0.00000 0.00000 0.00512
|
||
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92 6D-2 -0.00020 -0.00003 0.00002 0.00000 -0.00004
|
||
|
93 5 H 1S -0.00546 -0.00011 0.00042 0.00067 -0.00093
|
||
|
94 2S -0.00955 -0.00053 0.00070 0.00108 -0.00166
|
||
|
95 3S -0.00453 -0.00045 0.00038 0.00044 -0.00082
|
||
|
96 4PX -0.00023 -0.00005 0.00000 -0.00003 -0.00004
|
||
|
97 4PY 0.00039 0.00003 0.00000 -0.00003 0.00005
|
||
|
98 4PZ 0.00050 0.00002 -0.00004 -0.00004 0.00009
|
||
|
99 5PX -0.00065 -0.00010 0.00003 -0.00005 -0.00011
|
||
|
100 5PY 0.00073 0.00008 0.00002 -0.00003 0.00008
|
||
|
101 5PZ 0.00109 0.00011 -0.00007 -0.00005 0.00019
|
||
|
102 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
|
||
|
103 6D+1 0.00002 0.00001 0.00000 0.00001 0.00000
|
||
|
104 6D-1 -0.00018 -0.00002 0.00000 0.00001 -0.00003
|
||
|
105 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
|
||
|
106 6D-2 -0.00004 0.00000 0.00000 0.00001 0.00000
|
||
|
107 6 H 1S -0.00546 -0.00011 0.00042 -0.00067 -0.00093
|
||
|
108 2S -0.00955 -0.00053 0.00070 -0.00108 -0.00166
|
||
|
109 3S -0.00453 -0.00045 0.00038 -0.00044 -0.00082
|
||
|
110 4PX -0.00023 -0.00005 0.00000 0.00003 -0.00004
|
||
|
111 4PY 0.00039 0.00003 0.00000 0.00003 0.00005
|
||
|
112 4PZ -0.00050 -0.00002 0.00004 -0.00004 -0.00009
|
||
|
113 5PX -0.00065 -0.00010 0.00003 0.00005 -0.00011
|
||
|
114 5PY 0.00073 0.00008 0.00002 0.00003 0.00008
|
||
|
115 5PZ -0.00109 -0.00011 0.00007 -0.00005 -0.00019
|
||
|
116 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
|
||
|
117 6D+1 -0.00002 -0.00001 0.00000 0.00001 0.00000
|
||
|
118 6D-1 0.00018 0.00002 0.00000 0.00001 0.00003
|
||
|
119 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
|
||
|
120 6D-2 -0.00004 0.00000 0.00000 -0.00001 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 5PY 0.00022
|
||
|
87 5PZ 0.00000 0.00015
|
||
|
88 6D 0 0.00002 0.00000 0.00001
|
||
|
89 6D+1 0.00000 0.00003 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
92 6D-2 0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
93 5 H 1S 0.00111 0.00174 0.00011 0.00030 -0.00004
|
||
|
94 2S 0.00174 0.00280 0.00020 0.00048 -0.00007
|
||
|
95 3S 0.00099 0.00111 0.00011 0.00019 -0.00002
|
||
|
96 4PX -0.00002 -0.00009 0.00001 -0.00002 0.00000
|
||
|
97 4PY 0.00001 -0.00008 0.00000 -0.00001 0.00000
|
||
|
98 4PZ -0.00010 -0.00010 -0.00001 -0.00002 0.00000
|
||
|
99 5PX 0.00003 -0.00014 0.00001 -0.00002 0.00000
|
||
|
100 5PY 0.00010 -0.00008 -0.00001 -0.00001 0.00000
|
||
|
101 5PZ -0.00015 -0.00013 -0.00002 -0.00002 0.00000
|
||
|
102 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00001 0.00003 0.00000 0.00001 0.00000
|
||
|
104 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
106 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00111 -0.00174 0.00011 -0.00030 0.00004
|
||
|
108 2S 0.00174 -0.00280 0.00020 -0.00048 0.00007
|
||
|
109 3S 0.00099 -0.00111 0.00011 -0.00019 0.00002
|
||
|
110 4PX -0.00002 0.00009 0.00001 0.00002 0.00000
|
||
|
111 4PY 0.00001 0.00008 0.00000 0.00001 0.00000
|
||
|
112 4PZ 0.00010 -0.00010 0.00001 -0.00002 0.00000
|
||
|
113 5PX 0.00003 0.00014 0.00001 0.00002 0.00000
|
||
|
114 5PY 0.00010 0.00008 -0.00001 0.00001 0.00000
|
||
|
115 5PZ 0.00015 -0.00013 0.00002 -0.00002 0.00000
|
||
|
116 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00000
|
||
|
117 6D+1 -0.00001 0.00003 0.00000 0.00001 0.00000
|
||
|
118 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
120 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 6D+2 0.00001
|
||
|
92 6D-2 0.00000 0.00001
|
||
|
93 5 H 1S -0.00005 0.00022 0.03726
|
||
|
94 2S -0.00014 0.00037 0.05612 0.08577
|
||
|
95 3S -0.00007 0.00020 0.02135 0.03381 0.01575
|
||
|
96 4PX -0.00001 0.00000 -0.00143 -0.00214 -0.00079
|
||
|
97 4PY 0.00001 0.00000 -0.00124 -0.00190 -0.00062
|
||
|
98 4PZ 0.00001 -0.00002 -0.00266 -0.00396 -0.00147
|
||
|
99 5PX -0.00002 0.00001 -0.00143 -0.00221 -0.00081
|
||
|
100 5PY 0.00003 0.00001 -0.00076 -0.00126 -0.00028
|
||
|
101 5PZ 0.00002 -0.00003 -0.00296 -0.00456 -0.00179
|
||
|
102 6D 0 0.00000 0.00001 0.00043 0.00065 0.00028
|
||
|
103 6D+1 0.00000 0.00000 0.00052 0.00079 0.00030
|
||
|
104 6D-1 0.00000 0.00000 0.00044 0.00069 0.00024
|
||
|
105 6D+2 0.00000 0.00000 0.00008 0.00012 0.00008
|
||
|
106 6D-2 0.00000 0.00000 0.00021 0.00033 0.00011
|
||
|
107 6 H 1S -0.00005 0.00022 -0.00412 -0.01077 -0.00665
|
||
|
108 2S -0.00014 0.00037 -0.01077 -0.02237 -0.01161
|
||
|
109 3S -0.00007 0.00020 -0.00665 -0.01161 -0.00461
|
||
|
110 4PX -0.00001 0.00000 0.00062 0.00118 0.00057
|
||
|
111 4PY 0.00001 0.00000 0.00047 0.00085 0.00046
|
||
|
112 4PZ -0.00001 0.00002 0.00022 0.00001 -0.00017
|
||
|
113 5PX -0.00002 0.00001 0.00167 0.00280 0.00116
|
||
|
114 5PY 0.00003 0.00001 0.00104 0.00163 0.00078
|
||
|
115 5PZ -0.00002 0.00003 0.00010 -0.00005 0.00002
|
||
|
116 6D 0 0.00000 0.00001 0.00018 0.00025 0.00010
|
||
|
117 6D+1 0.00000 0.00000 0.00023 0.00041 0.00018
|
||
|
118 6D-1 0.00000 0.00000 0.00019 0.00033 0.00016
|
||
|
119 6D+2 0.00000 0.00000 -0.00007 -0.00012 -0.00004
|
||
|
120 6D-2 0.00000 0.00000 -0.00018 -0.00029 -0.00013
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00007
|
||
|
97 4PY 0.00004 0.00006
|
||
|
98 4PZ 0.00009 0.00008 0.00020
|
||
|
99 5PX 0.00010 0.00005 0.00008 0.00016
|
||
|
100 5PY 0.00002 0.00008 0.00004 0.00004 0.00018
|
||
|
101 5PZ 0.00009 0.00010 0.00022 0.00007 0.00007
|
||
|
102 6D 0 -0.00001 -0.00001 -0.00003 0.00000 0.00000
|
||
|
103 6D+1 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001
|
||
|
104 6D-1 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003
|
||
|
105 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
||
|
106 6D-2 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002
|
||
|
107 6 H 1S 0.00062 0.00047 -0.00022 0.00167 0.00104
|
||
|
108 2S 0.00118 0.00085 -0.00001 0.00280 0.00163
|
||
|
109 3S 0.00057 0.00046 0.00017 0.00116 0.00078
|
||
|
110 4PX -0.00003 -0.00004 -0.00003 -0.00006 -0.00007
|
||
|
111 4PY -0.00004 -0.00001 -0.00002 -0.00008 0.00000
|
||
|
112 4PZ 0.00003 0.00002 -0.00005 0.00011 0.00007
|
||
|
113 5PX -0.00006 -0.00008 -0.00011 -0.00009 -0.00011
|
||
|
114 5PY -0.00007 0.00000 -0.00007 -0.00011 0.00008
|
||
|
115 5PZ 0.00006 0.00002 -0.00005 0.00016 0.00007
|
||
|
116 6D 0 0.00000 0.00000 -0.00002 0.00002 0.00001
|
||
|
117 6D+1 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002
|
||
|
118 6D-1 -0.00002 0.00000 -0.00001 -0.00003 0.00000
|
||
|
119 6D+2 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
120 6D-2 0.00001 0.00001 0.00001 0.00002 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00029
|
||
|
102 6D 0 -0.00004 0.00001
|
||
|
103 6D+1 -0.00004 0.00000 0.00001
|
||
|
104 6D-1 -0.00004 0.00000 0.00001 0.00001
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S -0.00010 0.00018 -0.00023 -0.00019 -0.00007
|
||
|
108 2S 0.00005 0.00025 -0.00041 -0.00033 -0.00012
|
||
|
109 3S -0.00002 0.00010 -0.00018 -0.00016 -0.00004
|
||
|
110 4PX -0.00006 0.00000 0.00001 0.00002 0.00000
|
||
|
111 4PY -0.00002 0.00000 0.00001 0.00000 0.00001
|
||
|
112 4PZ -0.00005 0.00002 -0.00001 -0.00001 0.00000
|
||
|
113 5PX -0.00016 0.00002 0.00003 0.00003 0.00000
|
||
|
114 5PY -0.00007 0.00001 0.00002 0.00000 0.00002
|
||
|
115 5PZ -0.00008 0.00003 -0.00002 -0.00001 -0.00001
|
||
|
116 6D 0 -0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
117 6D+1 -0.00002 0.00000 0.00000 0.00001 0.00000
|
||
|
118 6D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
119 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 6D-2 0.00000
|
||
|
107 6 H 1S -0.00018 0.03726
|
||
|
108 2S -0.00029 0.05612 0.08577
|
||
|
109 3S -0.00013 0.02135 0.03381 0.01575
|
||
|
110 4PX 0.00001 -0.00143 -0.00214 -0.00079 0.00007
|
||
|
111 4PY 0.00001 -0.00124 -0.00190 -0.00062 0.00004
|
||
|
112 4PZ -0.00001 0.00266 0.00396 0.00147 -0.00009
|
||
|
113 5PX 0.00002 -0.00143 -0.00221 -0.00081 0.00010
|
||
|
114 5PY 0.00000 -0.00076 -0.00126 -0.00028 0.00002
|
||
|
115 5PZ -0.00001 0.00296 0.00456 0.00179 -0.00009
|
||
|
116 6D 0 0.00000 0.00043 0.00065 0.00028 -0.00001
|
||
|
117 6D+1 0.00000 -0.00052 -0.00079 -0.00030 0.00002
|
||
|
118 6D-1 0.00000 -0.00044 -0.00069 -0.00024 0.00001
|
||
|
119 6D+2 0.00000 0.00008 0.00012 0.00008 -0.00001
|
||
|
120 6D-2 0.00000 0.00021 0.00033 0.00011 -0.00001
|
||
|
111 112 113 114 115
|
||
|
111 4PY 0.00006
|
||
|
112 4PZ -0.00008 0.00020
|
||
|
113 5PX 0.00005 -0.00008 0.00016
|
||
|
114 5PY 0.00008 -0.00004 0.00004 0.00018
|
||
|
115 5PZ -0.00010 0.00022 -0.00007 -0.00007 0.00029
|
||
|
116 6D 0 -0.00001 0.00003 0.00000 0.00000 0.00004
|
||
|
117 6D+1 0.00002 -0.00003 0.00003 0.00001 -0.00004
|
||
|
118 6D-1 0.00002 -0.00003 0.00002 0.00003 -0.00004
|
||
|
119 6D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
120 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
|
||
|
116 117 118 119 120
|
||
|
116 6D 0 0.00001
|
||
|
117 6D+1 0.00000 0.00001
|
||
|
118 6D-1 0.00000 0.00001 0.00001
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98957
|
||
|
2 2S -0.08419 0.19066
|
||
|
3 3S 0.02425 0.03934 0.00995
|
||
|
4 4S -0.02745 0.08058 0.01705 0.03627
|
||
|
5 5PX -0.00010 0.00056 0.00010 0.00302 0.05793
|
||
|
6 5PY -0.00404 0.00684 0.00212 0.00280 0.00044
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.00002 0.00053 0.00009 0.00369 0.07099
|
||
|
9 6PY -0.00100 0.00540 0.00222 0.00220 0.00027
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00058 0.00186 0.00036 0.00256 0.03382
|
||
|
12 7PY -0.00167 0.00461 0.00141 0.00093 -0.00140
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00019 0.00081 0.00021 0.00056 0.00304
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00018 0.00099 0.00028 0.00043 -0.00232
|
||
|
18 8D-2 -0.00009 0.00029 0.00006 0.00023 0.00207
|
||
|
19 9D 0 0.00040 0.00023 0.00014 0.00042 0.00366
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00003 0.00176 0.00051 0.00086 -0.00258
|
||
|
23 9D-2 0.00001 0.00016 0.00003 0.00009 0.00059
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00038 0.00242 0.00053 0.00102 -0.00012
|
||
|
26 10F-1 -0.00062 0.00208 0.00043 0.00084 0.00004
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00016 -0.00088 -0.00019 -0.00037 -0.00027
|
||
|
30 10F-3 -0.00066 0.00215 0.00044 0.00087 0.00008
|
||
|
31 2 S 1S -0.00039 0.00066 -0.00001 -0.00289 0.00041
|
||
|
32 2S 0.00130 -0.00145 0.00032 0.01148 -0.00180
|
||
|
33 3S -0.00175 0.00336 -0.00069 -0.02251 0.00294
|
||
|
34 4S 0.00021 -0.00185 -0.00057 -0.00372 0.00064
|
||
|
35 5S 0.00598 -0.01556 -0.00397 -0.02190 0.00593
|
||
|
36 6PX 0.00000 -0.00078 -0.00021 -0.00009 0.00022
|
||
|
37 6PY 0.01044 -0.02689 -0.00544 -0.00960 -0.00068
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00018 0.00060 0.00049 -0.00101 -0.00126
|
||
|
40 7PY -0.01980 0.05476 0.01044 0.02872 0.00175
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.00021 0.00078 0.00030 -0.00031 -0.00086
|
||
|
43 8PY -0.00855 0.02196 0.00415 0.01188 0.00050
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.00150 0.00463 0.00109 0.00249 -0.00600
|
||
|
46 9PY -0.00586 0.01647 0.00303 0.00984 -0.00120
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00134 -0.00447 -0.00092 -0.00198 0.00126
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00309 -0.00920 -0.00177 -0.00478 -0.00153
|
||
|
52 10D-2 -0.00025 0.00103 0.00020 0.00080 0.00470
|
||
|
53 11D 0 0.00144 -0.00386 -0.00076 -0.00132 0.00070
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00334 -0.00885 -0.00171 -0.00471 -0.00137
|
||
|
57 11D-2 -0.00025 0.00062 0.00011 0.00068 0.00393
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 -0.00013 0.00029 0.00005 0.00032 -0.00020
|
||
|
60 12F-1 0.00066 -0.00206 -0.00040 -0.00093 0.00006
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00014 -0.00033 -0.00006 -0.00045 -0.00184
|
||
|
64 12F-3 0.00060 -0.00177 -0.00034 -0.00061 0.00000
|
||
|
65 3 H 1S 0.00166 -0.00424 -0.00082 -0.00602 -0.00342
|
||
|
66 2S 0.00180 -0.00502 -0.00092 -0.00793 -0.00640
|
||
|
67 3S 0.00115 -0.00324 -0.00049 -0.00292 -0.00656
|
||
|
68 4PX -0.00015 0.00044 0.00010 0.00064 0.00008
|
||
|
69 4PY -0.00014 0.00040 0.00008 0.00017 0.00019
|
||
|
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108 2S 0.00023 -0.00061 0.00092 0.00001 -0.00010
|
||
|
109 3S 0.00035 -0.00057 0.00093 0.00005 -0.00011
|
||
|
110 4PX -0.00001 0.00002 -0.00002 0.00000 0.00000
|
||
|
111 4PY 0.00002 -0.00004 0.00001 0.00000 0.00000
|
||
|
112 4PZ 0.00001 -0.00003 0.00002 0.00000 0.00000
|
||
|
113 5PX 0.00000 0.00002 0.00001 0.00000 0.00000
|
||
|
114 5PY 0.00004 -0.00012 0.00004 0.00001 -0.00001
|
||
|
115 5PZ 0.00000 -0.00004 -0.00003 0.00000 0.00000
|
||
|
116 6D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00001 -0.00002 0.00001 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 6D-1 0.00000
|
||
|
77 6D+2 0.00000 0.00001
|
||
|
78 6D-2 0.00000 0.00000 0.00001
|
||
|
79 4 H 1S 0.00000 0.00000 0.00012 0.03696
|
||
|
80 2S 0.00000 0.00001 0.00018 0.05647 0.08768
|
||
|
81 3S 0.00000 0.00005 0.00010 0.02039 0.03255
|
||
|
82 4PX 0.00000 0.00000 0.00001 0.00313 0.00473
|
||
|
83 4PY 0.00000 0.00000 0.00001 -0.00090 -0.00143
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.00000 0.00001 0.00352 0.00554
|
||
|
86 5PY 0.00000 0.00000 0.00003 -0.00109 -0.00187
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 6D 0 0.00000 0.00000 0.00000 -0.00044 -0.00069
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00000 0.00000 0.00061 0.00095
|
||
|
92 6D-2 0.00000 0.00000 0.00000 -0.00039 -0.00063
|
||
|
93 5 H 1S 0.00003 -0.00002 0.00005 -0.00339 -0.00978
|
||
|
94 2S 0.00005 -0.00003 0.00008 -0.00897 -0.01982
|
||
|
95 3S 0.00001 -0.00004 0.00011 -0.00618 -0.01128
|
||
|
96 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
|
||
|
97 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
|
||
|
98 4PZ 0.00000 0.00000 0.00000 0.00038 0.00097
|
||
|
99 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
|
||
|
100 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
|
||
|
101 5PZ 0.00000 0.00000 0.00000 0.00150 0.00268
|
||
|
102 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00045
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00009 0.00009
|
||
|
104 6D-1 0.00000 0.00000 0.00000 -0.00022 -0.00038
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
|
||
|
106 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
|
||
|
107 6 H 1S -0.00003 -0.00002 0.00005 -0.00339 -0.00978
|
||
|
108 2S -0.00005 -0.00003 0.00008 -0.00897 -0.01982
|
||
|
109 3S -0.00001 -0.00004 0.00011 -0.00618 -0.01128
|
||
|
110 4PX 0.00000 0.00000 -0.00001 -0.00059 -0.00077
|
||
|
111 4PY 0.00000 0.00000 0.00001 0.00042 0.00076
|
||
|
112 4PZ 0.00000 0.00000 0.00000 -0.00038 -0.00097
|
||
|
113 5PX 0.00000 0.00000 0.00000 -0.00115 -0.00177
|
||
|
114 5PY 0.00000 0.00000 0.00003 0.00088 0.00137
|
||
|
115 5PZ 0.00000 0.00000 0.00000 -0.00150 -0.00268
|
||
|
116 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00045
|
||
|
117 6D+1 0.00000 0.00000 0.00000 -0.00009 -0.00009
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00022 0.00038
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00018 0.00027
|
||
|
120 6D-2 0.00000 0.00000 0.00000 -0.00003 -0.00005
|
||
|
81 82 83 84 85
|
||
|
81 3S 0.01325
|
||
|
82 4PX 0.00168 0.00027
|
||
|
83 4PY -0.00044 -0.00007 0.00004
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00002
|
||
|
85 5PX 0.00206 0.00029 -0.00010 0.00000 0.00036
|
||
|
86 5PY -0.00054 -0.00008 0.00009 0.00000 -0.00014
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
88 6D 0 -0.00025 -0.00004 0.00001 0.00000 -0.00004
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00037 0.00005 -0.00001 0.00000 0.00006
|
||
|
92 6D-2 -0.00020 -0.00003 0.00002 0.00000 -0.00004
|
||
|
93 5 H 1S -0.00546 -0.00011 0.00042 0.00067 -0.00093
|
||
|
94 2S -0.00955 -0.00053 0.00070 0.00108 -0.00166
|
||
|
95 3S -0.00453 -0.00045 0.00038 0.00044 -0.00082
|
||
|
96 4PX -0.00023 -0.00005 0.00000 -0.00003 -0.00004
|
||
|
97 4PY 0.00039 0.00003 0.00000 -0.00003 0.00005
|
||
|
98 4PZ 0.00050 0.00002 -0.00004 -0.00004 0.00009
|
||
|
99 5PX -0.00065 -0.00010 0.00003 -0.00005 -0.00011
|
||
|
100 5PY 0.00073 0.00008 0.00002 -0.00003 0.00008
|
||
|
101 5PZ 0.00109 0.00011 -0.00007 -0.00005 0.00019
|
||
|
102 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
|
||
|
103 6D+1 0.00002 0.00001 0.00000 0.00001 0.00000
|
||
|
104 6D-1 -0.00018 -0.00002 0.00000 0.00001 -0.00003
|
||
|
105 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
|
||
|
106 6D-2 -0.00004 0.00000 0.00000 0.00001 0.00000
|
||
|
107 6 H 1S -0.00546 -0.00011 0.00042 -0.00067 -0.00093
|
||
|
108 2S -0.00955 -0.00053 0.00070 -0.00108 -0.00166
|
||
|
109 3S -0.00453 -0.00045 0.00038 -0.00044 -0.00082
|
||
|
110 4PX -0.00023 -0.00005 0.00000 0.00003 -0.00004
|
||
|
111 4PY 0.00039 0.00003 0.00000 0.00003 0.00005
|
||
|
112 4PZ -0.00050 -0.00002 0.00004 -0.00004 -0.00009
|
||
|
113 5PX -0.00065 -0.00010 0.00003 0.00005 -0.00011
|
||
|
114 5PY 0.00073 0.00008 0.00002 0.00003 0.00008
|
||
|
115 5PZ -0.00109 -0.00011 0.00007 -0.00005 -0.00019
|
||
|
116 6D 0 -0.00017 -0.00002 0.00002 0.00000 -0.00003
|
||
|
117 6D+1 -0.00002 -0.00001 0.00000 0.00001 0.00000
|
||
|
118 6D-1 0.00018 0.00002 0.00000 0.00001 0.00003
|
||
|
119 6D+2 0.00012 0.00002 0.00000 0.00000 0.00002
|
||
|
120 6D-2 -0.00004 0.00000 0.00000 -0.00001 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 5PY 0.00022
|
||
|
87 5PZ 0.00000 0.00015
|
||
|
88 6D 0 0.00002 0.00000 0.00001
|
||
|
89 6D+1 0.00000 0.00003 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
92 6D-2 0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
93 5 H 1S 0.00111 0.00174 0.00011 0.00030 -0.00004
|
||
|
94 2S 0.00174 0.00280 0.00020 0.00048 -0.00007
|
||
|
95 3S 0.00099 0.00111 0.00011 0.00019 -0.00002
|
||
|
96 4PX -0.00002 -0.00009 0.00001 -0.00002 0.00000
|
||
|
97 4PY 0.00001 -0.00008 0.00000 -0.00001 0.00000
|
||
|
98 4PZ -0.00010 -0.00010 -0.00001 -0.00002 0.00000
|
||
|
99 5PX 0.00003 -0.00014 0.00001 -0.00002 0.00000
|
||
|
100 5PY 0.00010 -0.00008 -0.00001 -0.00001 0.00000
|
||
|
101 5PZ -0.00015 -0.00013 -0.00002 -0.00002 0.00000
|
||
|
102 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00001 0.00003 0.00000 0.00001 0.00000
|
||
|
104 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
106 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00111 -0.00174 0.00011 -0.00030 0.00004
|
||
|
108 2S 0.00174 -0.00280 0.00020 -0.00048 0.00007
|
||
|
109 3S 0.00099 -0.00111 0.00011 -0.00019 0.00002
|
||
|
110 4PX -0.00002 0.00009 0.00001 0.00002 0.00000
|
||
|
111 4PY 0.00001 0.00008 0.00000 0.00001 0.00000
|
||
|
112 4PZ 0.00010 -0.00010 0.00001 -0.00002 0.00000
|
||
|
113 5PX 0.00003 0.00014 0.00001 0.00002 0.00000
|
||
|
114 5PY 0.00010 0.00008 -0.00001 0.00001 0.00000
|
||
|
115 5PZ 0.00015 -0.00013 0.00002 -0.00002 0.00000
|
||
|
116 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00000
|
||
|
117 6D+1 -0.00001 0.00003 0.00000 0.00001 0.00000
|
||
|
118 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
120 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 6D+2 0.00001
|
||
|
92 6D-2 0.00000 0.00001
|
||
|
93 5 H 1S -0.00005 0.00022 0.03726
|
||
|
94 2S -0.00014 0.00037 0.05612 0.08577
|
||
|
95 3S -0.00007 0.00020 0.02135 0.03381 0.01575
|
||
|
96 4PX -0.00001 0.00000 -0.00143 -0.00214 -0.00079
|
||
|
97 4PY 0.00001 0.00000 -0.00124 -0.00190 -0.00062
|
||
|
98 4PZ 0.00001 -0.00002 -0.00266 -0.00396 -0.00147
|
||
|
99 5PX -0.00002 0.00001 -0.00143 -0.00221 -0.00081
|
||
|
100 5PY 0.00003 0.00001 -0.00076 -0.00126 -0.00028
|
||
|
101 5PZ 0.00002 -0.00003 -0.00296 -0.00456 -0.00179
|
||
|
102 6D 0 0.00000 0.00001 0.00043 0.00065 0.00028
|
||
|
103 6D+1 0.00000 0.00000 0.00052 0.00079 0.00030
|
||
|
104 6D-1 0.00000 0.00000 0.00044 0.00069 0.00024
|
||
|
105 6D+2 0.00000 0.00000 0.00008 0.00012 0.00008
|
||
|
106 6D-2 0.00000 0.00000 0.00021 0.00033 0.00011
|
||
|
107 6 H 1S -0.00005 0.00022 -0.00412 -0.01077 -0.00665
|
||
|
108 2S -0.00014 0.00037 -0.01077 -0.02237 -0.01161
|
||
|
109 3S -0.00007 0.00020 -0.00665 -0.01161 -0.00461
|
||
|
110 4PX -0.00001 0.00000 0.00062 0.00118 0.00057
|
||
|
111 4PY 0.00001 0.00000 0.00047 0.00085 0.00046
|
||
|
112 4PZ -0.00001 0.00002 0.00022 0.00001 -0.00017
|
||
|
113 5PX -0.00002 0.00001 0.00167 0.00280 0.00116
|
||
|
114 5PY 0.00003 0.00001 0.00104 0.00163 0.00078
|
||
|
115 5PZ -0.00002 0.00003 0.00010 -0.00005 0.00002
|
||
|
116 6D 0 0.00000 0.00001 0.00018 0.00025 0.00010
|
||
|
117 6D+1 0.00000 0.00000 0.00023 0.00041 0.00018
|
||
|
118 6D-1 0.00000 0.00000 0.00019 0.00033 0.00016
|
||
|
119 6D+2 0.00000 0.00000 -0.00007 -0.00012 -0.00004
|
||
|
120 6D-2 0.00000 0.00000 -0.00018 -0.00029 -0.00013
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00007
|
||
|
97 4PY 0.00004 0.00006
|
||
|
98 4PZ 0.00009 0.00008 0.00020
|
||
|
99 5PX 0.00010 0.00005 0.00008 0.00016
|
||
|
100 5PY 0.00002 0.00008 0.00004 0.00004 0.00018
|
||
|
101 5PZ 0.00009 0.00010 0.00022 0.00007 0.00007
|
||
|
102 6D 0 -0.00001 -0.00001 -0.00003 0.00000 0.00000
|
||
|
103 6D+1 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001
|
||
|
104 6D-1 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003
|
||
|
105 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
|
||
|
106 6D-2 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002
|
||
|
107 6 H 1S 0.00062 0.00047 -0.00022 0.00167 0.00104
|
||
|
108 2S 0.00118 0.00085 -0.00001 0.00280 0.00163
|
||
|
109 3S 0.00057 0.00046 0.00017 0.00116 0.00078
|
||
|
110 4PX -0.00003 -0.00004 -0.00003 -0.00006 -0.00007
|
||
|
111 4PY -0.00004 -0.00001 -0.00002 -0.00008 0.00000
|
||
|
112 4PZ 0.00003 0.00002 -0.00005 0.00011 0.00007
|
||
|
113 5PX -0.00006 -0.00008 -0.00011 -0.00009 -0.00011
|
||
|
114 5PY -0.00007 0.00000 -0.00007 -0.00011 0.00008
|
||
|
115 5PZ 0.00006 0.00002 -0.00005 0.00016 0.00007
|
||
|
116 6D 0 0.00000 0.00000 -0.00002 0.00002 0.00001
|
||
|
117 6D+1 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002
|
||
|
118 6D-1 -0.00002 0.00000 -0.00001 -0.00003 0.00000
|
||
|
119 6D+2 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
120 6D-2 0.00001 0.00001 0.00001 0.00002 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00029
|
||
|
102 6D 0 -0.00004 0.00001
|
||
|
103 6D+1 -0.00004 0.00000 0.00001
|
||
|
104 6D-1 -0.00004 0.00000 0.00001 0.00001
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S -0.00010 0.00018 -0.00023 -0.00019 -0.00007
|
||
|
108 2S 0.00005 0.00025 -0.00041 -0.00033 -0.00012
|
||
|
109 3S -0.00002 0.00010 -0.00018 -0.00016 -0.00004
|
||
|
110 4PX -0.00006 0.00000 0.00001 0.00002 0.00000
|
||
|
111 4PY -0.00002 0.00000 0.00001 0.00000 0.00001
|
||
|
112 4PZ -0.00005 0.00002 -0.00001 -0.00001 0.00000
|
||
|
113 5PX -0.00016 0.00002 0.00003 0.00003 0.00000
|
||
|
114 5PY -0.00007 0.00001 0.00002 0.00000 0.00002
|
||
|
115 5PZ -0.00008 0.00003 -0.00002 -0.00001 -0.00001
|
||
|
116 6D 0 -0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
117 6D+1 -0.00002 0.00000 0.00000 0.00001 0.00000
|
||
|
118 6D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
119 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 6D-2 0.00000
|
||
|
107 6 H 1S -0.00018 0.03726
|
||
|
108 2S -0.00029 0.05612 0.08577
|
||
|
109 3S -0.00013 0.02135 0.03381 0.01575
|
||
|
110 4PX 0.00001 -0.00143 -0.00214 -0.00079 0.00007
|
||
|
111 4PY 0.00001 -0.00124 -0.00190 -0.00062 0.00004
|
||
|
112 4PZ -0.00001 0.00266 0.00396 0.00147 -0.00009
|
||
|
113 5PX 0.00002 -0.00143 -0.00221 -0.00081 0.00010
|
||
|
114 5PY 0.00000 -0.00076 -0.00126 -0.00028 0.00002
|
||
|
115 5PZ -0.00001 0.00296 0.00456 0.00179 -0.00009
|
||
|
116 6D 0 0.00000 0.00043 0.00065 0.00028 -0.00001
|
||
|
117 6D+1 0.00000 -0.00052 -0.00079 -0.00030 0.00002
|
||
|
118 6D-1 0.00000 -0.00044 -0.00069 -0.00024 0.00001
|
||
|
119 6D+2 0.00000 0.00008 0.00012 0.00008 -0.00001
|
||
|
120 6D-2 0.00000 0.00021 0.00033 0.00011 -0.00001
|
||
|
111 112 113 114 115
|
||
|
111 4PY 0.00006
|
||
|
112 4PZ -0.00008 0.00020
|
||
|
113 5PX 0.00005 -0.00008 0.00016
|
||
|
114 5PY 0.00008 -0.00004 0.00004 0.00018
|
||
|
115 5PZ -0.00010 0.00022 -0.00007 -0.00007 0.00029
|
||
|
116 6D 0 -0.00001 0.00003 0.00000 0.00000 0.00004
|
||
|
117 6D+1 0.00002 -0.00003 0.00003 0.00001 -0.00004
|
||
|
118 6D-1 0.00002 -0.00003 0.00002 0.00003 -0.00004
|
||
|
119 6D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
120 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
|
||
|
116 117 118 119 120
|
||
|
116 6D 0 0.00001
|
||
|
117 6D+1 0.00000 0.00001
|
||
|
118 6D-1 0.00000 0.00001 0.00001
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.97915
|
||
|
2 2S -0.01740 0.38133
|
||
|
3 3S 0.02507 0.06019 0.01990
|
||
|
4 4S -0.00810 0.13455 0.01827 0.07254
|
||
|
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101 5PZ 0.00000 0.00000 0.00000 -0.00013 -0.00070
|
||
|
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076
|
||
|
108 2S 0.00000 0.00000 0.00000 -0.00070 -0.00634
|
||
|
109 3S 0.00000 0.00000 0.00000 -0.00159 -0.00740
|
||
|
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
113 5PX 0.00000 0.00000 0.00000 0.00017 0.00079
|
||
|
114 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00004
|
||
|
115 5PZ 0.00000 0.00000 0.00000 -0.00013 -0.00070
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 3S 0.02651
|
||
|
82 4PX 0.00000 0.00053
|
||
|
83 4PY 0.00000 0.00000 0.00009
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00004
|
||
|
85 5PX 0.00000 0.00036 0.00000 0.00000 0.00072
|
||
|
86 5PY 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 5 H 1S -0.00140 0.00000 0.00000 0.00000 -0.00014
|
||
|
94 2S -0.00626 -0.00005 0.00000 0.00006 -0.00074
|
||
|
95 3S -0.00509 -0.00005 0.00000 0.00003 -0.00036
|
||
|
96 4PX 0.00003 0.00000 0.00000 0.00000 0.00001
|
||
|
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001
|
||
|
99 5PX 0.00029 0.00002 0.00000 0.00001 0.00006
|
||
|
100 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
101 5PZ -0.00028 -0.00001 0.00000 0.00000 -0.00008
|
||
|
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S -0.00140 0.00000 0.00000 0.00000 -0.00014
|
||
|
108 2S -0.00626 -0.00005 0.00000 0.00006 -0.00074
|
||
|
109 3S -0.00509 -0.00005 0.00000 0.00003 -0.00036
|
||
|
110 4PX 0.00003 0.00000 0.00000 0.00000 0.00001
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ -0.00003 0.00000 0.00000 0.00000 -0.00001
|
||
|
113 5PX 0.00029 0.00002 0.00000 0.00001 0.00006
|
||
|
114 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
115 5PZ -0.00028 -0.00001 0.00000 0.00000 -0.00008
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 5PY 0.00044
|
||
|
87 5PZ 0.00000 0.00030
|
||
|
88 6D 0 0.00000 0.00000 0.00001
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 5 H 1S 0.00001 0.00015 0.00000 0.00001 0.00000
|
||
|
94 2S 0.00005 0.00073 0.00000 0.00005 0.00000
|
||
|
95 3S 0.00003 0.00029 0.00000 0.00001 0.00000
|
||
|
96 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 5PX 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
100 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00001 0.00015 0.00000 0.00001 0.00000
|
||
|
108 2S 0.00005 0.00073 0.00000 0.00005 0.00000
|
||
|
109 3S 0.00003 0.00029 0.00000 0.00001 0.00000
|
||
|
110 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 5PX 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
114 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 6D+2 0.00002
|
||
|
92 6D-2 0.00000 0.00002
|
||
|
93 5 H 1S 0.00000 0.00000 0.07451
|
||
|
94 2S -0.00001 0.00000 0.07927 0.17153
|
||
|
95 3S 0.00000 0.00000 0.01595 0.05335 0.03150
|
||
|
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00000 0.00000 -0.00001 -0.00079 -0.00167
|
||
|
108 2S -0.00001 0.00000 -0.00079 -0.00692 -0.00749
|
||
|
109 3S 0.00000 0.00000 -0.00167 -0.00749 -0.00512
|
||
|
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 5PZ 0.00000 0.00000 0.00002 -0.00002 0.00001
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00003 0.00001
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00015
|
||
|
97 4PY 0.00000 0.00012
|
||
|
98 4PZ 0.00000 0.00000 0.00040
|
||
|
99 5PX 0.00012 0.00000 0.00000 0.00032
|
||
|
100 5PY 0.00000 0.00010 0.00000 0.00000 0.00036
|
||
|
101 5PZ 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
115 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00059
|
||
|
102 6D 0 0.00000 0.00002
|
||
|
103 6D+1 0.00000 0.00000 0.00002
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00002
|
||
|
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 6 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
108 2S -0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
109 3S 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 5PZ 0.00006 0.00001 0.00000 0.00000 0.00000
|
||
|
116 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 6D-2 0.00000
|
||
|
107 6 H 1S 0.00000 0.07451
|
||
|
108 2S 0.00000 0.07927 0.17153
|
||
|
109 3S 0.00000 0.01595 0.05335 0.03150
|
||
|
110 4PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
111 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
114 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 4PY 0.00012
|
||
|
112 4PZ 0.00000 0.00040
|
||
|
113 5PX 0.00000 0.00000 0.00032
|
||
|
114 5PY 0.00010 0.00000 0.00000 0.00036
|
||
|
115 5PZ 0.00000 0.00027 0.00000 0.00000 0.00059
|
||
|
116 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 117 118 119 120
|
||
|
116 6D 0 0.00002
|
||
|
117 6D+1 0.00000 0.00002
|
||
|
118 6D-1 0.00000 0.00000 0.00002
|
||
|
119 6D+2 0.00000 0.00000 0.00000 0.00001
|
||
|
120 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96403 0.98201 0.98201 0.00000
|
||
|
2 2S 0.81337 0.40669 0.40669 0.00000
|
||
|
3 3S 0.15353 0.07676 0.07676 0.00000
|
||
|
4 4S 0.31047 0.15523 0.15523 0.00000
|
||
|
5 5PX 0.28569 0.14285 0.14285 0.00000
|
||
|
6 5PY 0.22206 0.11103 0.11103 0.00000
|
||
|
7 5PZ 0.28732 0.14366 0.14366 0.00000
|
||
|
8 6PX 0.53327 0.26664 0.26664 0.00000
|
||
|
9 6PY 0.48836 0.24418 0.24418 0.00000
|
||
|
10 6PZ 0.53530 0.26765 0.26765 0.00000
|
||
|
11 7PX 0.21236 0.10618 0.10618 0.00000
|
||
|
12 7PY 0.15012 0.07506 0.07506 0.00000
|
||
|
13 7PZ 0.19021 0.09511 0.09511 0.00000
|
||
|
14 8D 0 0.00401 0.00200 0.00200 0.00000
|
||
|
15 8D+1 0.00324 0.00162 0.00162 0.00000
|
||
|
16 8D-1 0.00362 0.00181 0.00181 0.00000
|
||
|
17 8D+2 0.00496 0.00248 0.00248 0.00000
|
||
|
18 8D-2 0.00180 0.00090 0.00090 0.00000
|
||
|
19 9D 0 0.01192 0.00596 0.00596 0.00000
|
||
|
20 9D+1 0.00794 0.00397 0.00397 0.00000
|
||
|
21 9D-1 0.01955 0.00977 0.00977 0.00000
|
||
|
22 9D+2 0.01798 0.00899 0.00899 0.00000
|
||
|
23 9D-2 0.00805 0.00403 0.00403 0.00000
|
||
|
24 10F 0 0.00025 0.00013 0.00013 0.00000
|
||
|
25 10F+1 0.00115 0.00058 0.00058 0.00000
|
||
|
26 10F-1 0.00070 0.00035 0.00035 0.00000
|
||
|
27 10F+2 0.00043 0.00021 0.00021 0.00000
|
||
|
28 10F-2 0.00006 0.00003 0.00003 0.00000
|
||
|
29 10F+3 0.00039 0.00019 0.00019 0.00000
|
||
|
30 10F-3 0.00089 0.00044 0.00044 0.00000
|
||
|
31 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
||
|
32 2S 1.91679 0.95840 0.95840 0.00000
|
||
|
33 3S 1.07597 0.53798 0.53798 0.00000
|
||
|
34 4S 0.17765 0.08882 0.08882 0.00000
|
||
|
35 5S 0.63702 0.31851 0.31851 0.00000
|
||
|
36 6PX 1.95097 0.97548 0.97548 0.00000
|
||
|
37 6PY 1.95009 0.97505 0.97505 0.00000
|
||
|
38 6PZ 1.95857 0.97928 0.97928 0.00000
|
||
|
39 7PX 0.69075 0.34538 0.34538 0.00000
|
||
|
40 7PY 0.68160 0.34080 0.34080 0.00000
|
||
|
41 7PZ 0.99469 0.49734 0.49734 0.00000
|
||
|
42 8PX 0.24609 0.12305 0.12305 0.00000
|
||
|
43 8PY 0.23252 0.11626 0.11626 0.00000
|
||
|
44 8PZ 0.33896 0.16948 0.16948 0.00000
|
||
|
45 9PX 0.28876 0.14438 0.14438 0.00000
|
||
|
46 9PY 0.23474 0.11737 0.11737 0.00000
|
||
|
47 9PZ 0.67011 0.33506 0.33506 0.00000
|
||
|
48 10D 0 0.01448 0.00724 0.00724 0.00000
|
||
|
49 10D+1 0.00042 0.00021 0.00021 0.00000
|
||
|
50 10D-1 0.00745 0.00372 0.00372 0.00000
|
||
|
51 10D+2 0.04644 0.02322 0.02322 0.00000
|
||
|
52 10D-2 0.01179 0.00590 0.00590 0.00000
|
||
|
53 11D 0 0.00688 0.00344 0.00344 0.00000
|
||
|
54 11D+1 0.00014 0.00007 0.00007 0.00000
|
||
|
55 11D-1 0.00199 0.00099 0.00099 0.00000
|
||
|
56 11D+2 0.02643 0.01322 0.01322 0.00000
|
||
|
57 11D-2 0.00314 0.00157 0.00157 0.00000
|
||
|
58 12F 0 0.00069 0.00035 0.00035 0.00000
|
||
|
59 12F+1 0.00191 0.00096 0.00096 0.00000
|
||
|
60 12F-1 0.00187 0.00094 0.00094 0.00000
|
||
|
61 12F+2 0.00082 0.00041 0.00041 0.00000
|
||
|
62 12F-2 0.00006 0.00003 0.00003 0.00000
|
||
|
63 12F+3 0.00353 0.00176 0.00176 0.00000
|
||
|
64 12F-3 0.00199 0.00099 0.00099 0.00000
|
||
|
65 3 H 1S 0.23441 0.11720 0.11720 0.00000
|
||
|
66 2S 0.50612 0.25306 0.25306 0.00000
|
||
|
67 3S 0.12508 0.06254 0.06254 0.00000
|
||
|
68 4PX 0.00555 0.00278 0.00278 0.00000
|
||
|
69 4PY 0.00070 0.00035 0.00035 0.00000
|
||
|
70 4PZ 0.00128 0.00064 0.00064 0.00000
|
||
|
71 5PX 0.01444 0.00722 0.00722 0.00000
|
||
|
72 5PY 0.00665 0.00333 0.00333 0.00000
|
||
|
73 5PZ 0.01615 0.00807 0.00807 0.00000
|
||
|
74 6D 0 0.00023 0.00012 0.00012 0.00000
|
||
|
75 6D+1 0.00075 0.00037 0.00037 0.00000
|
||
|
76 6D-1 0.00001 0.00001 0.00001 0.00000
|
||
|
77 6D+2 0.00052 0.00026 0.00026 0.00000
|
||
|
78 6D-2 0.00057 0.00029 0.00029 0.00000
|
||
|
79 4 H 1S 0.26439 0.13220 0.13220 0.00000
|
||
|
80 2S 0.50064 0.25032 0.25032 0.00000
|
||
|
81 3S 0.09778 0.04889 0.04889 0.00000
|
||
|
82 4PX 0.00649 0.00325 0.00325 0.00000
|
||
|
83 4PY 0.00149 0.00074 0.00074 0.00000
|
||
|
84 4PZ 0.00099 0.00049 0.00049 0.00000
|
||
|
85 5PX 0.00494 0.00247 0.00247 0.00000
|
||
|
86 5PY 0.00869 0.00434 0.00434 0.00000
|
||
|
87 5PZ 0.00832 0.00416 0.00416 0.00000
|
||
|
88 6D 0 0.00025 0.00013 0.00013 0.00000
|
||
|
89 6D+1 0.00066 0.00033 0.00033 0.00000
|
||
|
90 6D-1 0.00003 0.00001 0.00001 0.00000
|
||
|
91 6D+2 0.00058 0.00029 0.00029 0.00000
|
||
|
92 6D-2 0.00077 0.00039 0.00039 0.00000
|
||
|
93 5 H 1S 0.26591 0.13295 0.13295 0.00000
|
||
|
94 2S 0.49639 0.24819 0.24819 0.00000
|
||
|
95 3S 0.09692 0.04846 0.04846 0.00000
|
||
|
96 4PX 0.00215 0.00108 0.00108 0.00000
|
||
|
97 4PY 0.00184 0.00092 0.00092 0.00000
|
||
|
98 4PZ 0.00502 0.00251 0.00251 0.00000
|
||
|
99 5PX 0.00695 0.00348 0.00348 0.00000
|
||
|
100 5PY 0.00858 0.00429 0.00429 0.00000
|
||
|
101 5PZ 0.00559 0.00280 0.00280 0.00000
|
||
|
102 6D 0 0.00065 0.00033 0.00033 0.00000
|
||
|
103 6D+1 0.00051 0.00026 0.00026 0.00000
|
||
|
104 6D-1 0.00058 0.00029 0.00029 0.00000
|
||
|
105 6D+2 0.00030 0.00015 0.00015 0.00000
|
||
|
106 6D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
107 6 H 1S 0.26591 0.13295 0.13295 0.00000
|
||
|
108 2S 0.49639 0.24819 0.24819 0.00000
|
||
|
109 3S 0.09692 0.04846 0.04846 0.00000
|
||
|
110 4PX 0.00215 0.00108 0.00108 0.00000
|
||
|
111 4PY 0.00184 0.00092 0.00092 0.00000
|
||
|
112 4PZ 0.00502 0.00251 0.00251 0.00000
|
||
|
113 5PX 0.00695 0.00348 0.00348 0.00000
|
||
|
114 5PY 0.00858 0.00429 0.00429 0.00000
|
||
|
115 5PZ 0.00559 0.00280 0.00280 0.00000
|
||
|
116 6D 0 0.00065 0.00033 0.00033 0.00000
|
||
|
117 6D+1 0.00051 0.00026 0.00026 0.00000
|
||
|
118 6D-1 0.00058 0.00029 0.00029 0.00000
|
||
|
119 6D+2 0.00030 0.00015 0.00015 0.00000
|
||
|
120 6D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 C 4.737418 0.276994 -0.023562 0.409037 0.416575 0.416575
|
||
|
2 S 0.276994 15.635212 0.367344 -0.030089 -0.037088 -0.037088
|
||
|
3 H -0.023562 0.367344 0.573746 0.003867 -0.004466 -0.004466
|
||
|
4 H 0.409037 -0.030089 0.003867 0.571734 -0.029267 -0.029267
|
||
|
5 H 0.416575 -0.037088 -0.004466 -0.029267 0.577645 -0.031801
|
||
|
6 H 0.416575 -0.037088 -0.004466 -0.029267 -0.031801 0.577645
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5 6
|
||
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.233038 0.000000
|
||
|
2 S -0.175285 0.000000
|
||
|
3 H 0.087537 0.000000
|
||
|
4 H 0.103983 0.000000
|
||
|
5 H 0.108401 0.000000
|
||
|
6 H 0.108401 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.087748 0.000000
|
||
|
2 S -0.087748 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 145.7262
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.7803 Y= 1.4699 Z= 0.0000 Tot= 1.6642
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -19.2835 YY= -20.4826 ZZ= -22.6763
|
||
|
XY= -1.3213 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.5306 YY= 0.3316 ZZ= -1.8622
|
||
|
XY= -1.3213 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.9054 YYY= -0.1128 ZZZ= 0.0000 XYY= 1.4535
|
||
|
XXY= -0.1029 XXZ= 0.0000 XZZ= 0.9039 YZZ= 2.6654
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -34.4435 YYYY= -135.8951 ZZZZ= -36.0697 XXXY= -0.8171
|
||
|
XXXZ= 0.0000 YYYX= 0.5858 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -27.7262 XXZZ= -12.5669 YYZZ= -29.0290
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6021
|
||
|
N-N= 5.604592445669D+01 E-N=-1.152263019355D+03 KE= 4.376488788218D+02
|
||
|
Symmetry A' KE= 3.970352833437D+02
|
||
|
Symmetry A" KE= 4.061359547816D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -91.950709 121.178207
|
||
|
2 O -11.259665 16.020306
|
||
|
3 O -8.952462 18.708043
|
||
|
4 O -6.633791 17.570128
|
||
|
5 O -6.632787 17.586853
|
||
|
6 O -6.631757 17.616361
|
||
|
7 O -1.032903 1.631105
|
||
|
8 O -0.865582 1.735287
|
||
|
9 O -0.605504 1.073170
|
||
|
10 O -0.590609 0.981326
|
||
|
11 O -0.525522 1.336783
|
||
|
12 O -0.457229 1.677759
|
||
|
13 O -0.356577 1.709111
|
||
|
14 V 0.124166 0.574087
|
||
|
15 V 0.161570 0.791791
|
||
|
16 V 0.205911 0.436660
|
||
|
17 V 0.206537 0.434023
|
||
|
18 V 0.211137 0.964964
|
||
|
19 V 0.350252 0.709968
|
||
|
20 V 0.365288 0.673128
|
||
|
21 V 0.385058 0.672875
|
||
|
22 V 0.387333 0.835053
|
||
|
23 V 0.435785 1.480251
|
||
|
24 V 0.457963 1.151140
|
||
|
25 V 0.510929 1.086260
|
||
|
26 V 0.527159 1.310313
|
||
|
27 V 0.553539 1.379794
|
||
|
28 V 0.570669 1.044490
|
||
|
29 V 0.626971 1.486413
|
||
|
30 V 0.631565 1.387620
|
||
|
31 V 0.645523 1.351220
|
||
|
32 V 0.652131 1.962721
|
||
|
33 V 0.784245 1.196925
|
||
|
34 V 0.880560 1.418158
|
||
|
35 V 0.902326 1.267487
|
||
|
36 V 0.916797 1.304629
|
||
|
37 V 1.004935 1.916908
|
||
|
38 V 1.035519 1.247885
|
||
|
39 V 1.086718 1.330210
|
||
|
40 V 1.108634 1.559094
|
||
|
41 V 1.164395 1.565018
|
||
|
42 V 1.173566 1.597795
|
||
|
43 V 1.232444 2.012802
|
||
|
44 V 1.263536 1.605838
|
||
|
45 V 1.277369 1.598387
|
||
|
46 V 1.347151 1.672395
|
||
|
47 V 1.444825 2.209231
|
||
|
48 V 1.474005 1.829952
|
||
|
49 V 1.516974 2.255133
|
||
|
50 V 1.518685 2.145381
|
||
|
51 V 1.543810 2.183952
|
||
|
52 V 1.773799 3.223443
|
||
|
53 V 1.842020 3.128638
|
||
|
54 V 1.899256 3.136065
|
||
|
55 V 1.913033 3.168977
|
||
|
56 V 1.934479 3.209047
|
||
|
57 V 1.953884 3.329740
|
||
|
58 V 2.005189 2.636531
|
||
|
59 V 2.082003 3.063267
|
||
|
60 V 2.142441 3.880864
|
||
|
61 V 2.160640 3.287810
|
||
|
62 V 2.210042 3.897764
|
||
|
63 V 2.254602 3.738370
|
||
|
64 V 2.282412 3.726655
|
||
|
65 V 2.362756 5.860728
|
||
|
66 V 2.539960 5.259356
|
||
|
67 V 2.550507 3.900827
|
||
|
68 V 2.576790 3.995638
|
||
|
69 V 2.623986 3.913788
|
||
|
70 V 2.759918 6.753642
|
||
|
71 V 2.861091 4.243763
|
||
|
72 V 2.992708 4.712363
|
||
|
73 V 3.048426 4.672721
|
||
|
74 V 3.066349 4.549468
|
||
|
75 V 3.107684 3.627802
|
||
|
76 V 3.235107 3.960141
|
||
|
77 V 3.268573 4.098498
|
||
|
78 V 3.349465 4.202660
|
||
|
79 V 3.360595 4.683313
|
||
|
80 V 3.370408 4.532466
|
||
|
81 V 3.394958 4.187852
|
||
|
82 V 3.588605 3.958112
|
||
|
83 V 3.599762 3.967108
|
||
|
84 V 3.605933 4.426070
|
||
|
85 V 3.663534 4.810201
|
||
|
86 V 3.709328 4.410502
|
||
|
87 V 3.739968 4.994624
|
||
|
88 V 3.771330 5.338913
|
||
|
89 V 3.839357 5.964448
|
||
|
90 V 3.882998 4.613005
|
||
|
91 V 3.883449 4.479575
|
||
|
92 V 3.974872 4.598508
|
||
|
93 V 4.056123 4.777091
|
||
|
94 V 4.082062 4.654840
|
||
|
95 V 4.090154 4.675068
|
||
|
96 V 4.169471 4.794905
|
||
|
97 V 4.275775 4.724280
|
||
|
98 V 4.294521 4.876720
|
||
|
99 V 4.297208 4.722312
|
||
|
100 V 4.359127 4.996924
|
||
|
101 V 4.367336 4.741395
|
||
|
102 V 4.408904 5.220494
|
||
|
103 V 4.428434 4.901181
|
||
|
104 V 4.440341 5.838057
|
||
|
105 V 4.563440 5.143676
|
||
|
106 V 4.688440 6.696937
|
||
|
107 V 4.951711 6.915703
|
||
|
108 V 5.049607 5.820502
|
||
|
109 V 5.054918 5.851122
|
||
|
110 V 5.277760 6.925628
|
||
|
111 V 5.364282 6.127922
|
||
|
112 V 5.392038 6.152391
|
||
|
113 V 5.473674 6.003514
|
||
|
114 V 5.550049 6.430347
|
||
|
115 V 5.559456 6.215924
|
||
|
116 V 5.578882 6.404689
|
||
|
117 V 5.974998 9.930914
|
||
|
118 V 6.178163 7.308880
|
||
|
119 V 6.198481 7.406588
|
||
|
120 V 13.171885 30.333374
|
||
|
Total kinetic energy from orbitals= 4.376488788218D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
6 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 Tue Mar 26 18:08:09 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4S1\LOOS\26-Mar-2019\0
|
||
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2,
|
||
|
1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1.,
|
||
|
2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.09069
|
||
|
821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-43
|
||
|
7.7562436\MP2=-438.1196875\MP3=-438.1519508\PUHF=-437.7562436\PMP2-0=-
|
||
|
438.1196875\MP4SDQ=-438.1537387\CCSD=-438.1533261\CCSD(T)=-438.1689103
|
||
|
\RMSD=6.716e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
|
||
|
|
||
|
|
||
|
ON THE SURVIVAL OF THE FITTEST -
|
||
|
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
|
||
|
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
|
||
|
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
|
||
|
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
|
||
|
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
|
||
|
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
|
||
|
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
|
||
|
Job cpu time: 0 days 0 hours 5 minutes 36.5 seconds.
|
||
|
File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 18:08:09 2019.
|