7075 lines
469 KiB
Plaintext
7075 lines
469 KiB
Plaintext
![]() |
Entering Gaussian System, Link 0=g09
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Input=CH3Cl.inp
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Output=CH3Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48404.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48405.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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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 Wed Mar 27 16:09:48 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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Cl 1 CCl
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H 1 CH 2 HCCl
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H 1 CH 2 HCCl 3 120. 0
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H 1 CH 2 HCCl 3 240. 0
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Variables:
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CCl 1.79886
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CH 1.08881
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HCCl 108.3078
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5
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IAtWgt= 12 35 1 1 1
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AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
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NucSpn= 0 3 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 16:09:48 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 17 0 0.000000 0.000000 1.798856
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3 1 0 1.033698 0.000000 -0.342019
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4 1 0 -0.516849 -0.895209 -0.342019
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5 1 0 -0.516849 0.895209 -0.342019
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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 Cl 1.798856 0.000000
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3 H 1.088811 2.377369 0.000000
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4 H 1.088811 2.377369 1.790418 0.000000
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5 H 1.088811 2.377369 1.790418 1.790418 0.000000
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Stoichiometry CH3Cl
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Framework group C3V[C3(CCl),3SGV(H)]
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Deg. of freedom 3
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 -1.136712
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2 17 0 0.000000 0.000000 0.662145
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3 1 0 0.000000 1.033698 -1.478731
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4 1 0 0.895209 -0.516849 -1.478731
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5 1 0 -0.895209 -0.516849 -1.478731
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---------------------------------------------------------------------
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Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
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Leave Link 202 at Wed Mar 27 16:09:48 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 110 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472
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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 0.000000000000 0.000000000000 -2.148073696472
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.148073696472
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0.7610000000D+00 0.1000000000D+01
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Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.251272403095
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.251272403095
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.251272403095
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.251272403095
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0.9768000000D+00 0.1000000000D+01
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Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.251272403095
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0.1625000000D+00 0.1000000000D+01
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Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.251272403095
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.251272403095
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.251272403095
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0.1022000000D+01 0.1000000000D+01
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Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.251272403095
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0.1301000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.251272403095
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0.1046000000D+01 0.1000000000D+01
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Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.251272403095
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|
0.3440000000D+00 0.1000000000D+01
|
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|
Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.251272403095
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|
0.7060000000D+00 0.1000000000D+01
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|
Atom H3 Shell 23 S 3 bf 65 - 65 0.000000000000 1.953407058067 -2.794396224594
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0.3387000000D+02 0.2549486323D-01
|
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
|
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|
Atom H3 Shell 24 S 1 bf 66 - 66 0.000000000000 1.953407058067 -2.794396224594
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 25 S 1 bf 67 - 67 0.000000000000 1.953407058067 -2.794396224594
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 26 P 1 bf 68 - 70 0.000000000000 1.953407058067 -2.794396224594
|
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0.1407000000D+01 0.1000000000D+01
|
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Atom H3 Shell 27 P 1 bf 71 - 73 0.000000000000 1.953407058067 -2.794396224594
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 28 D 1 bf 74 - 78 0.000000000000 1.953407058067 -2.794396224594
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 29 S 3 bf 79 - 79 1.691700136218 -0.976703529034 -2.794396224594
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
|
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0.1159000000D+01 0.8521620222D+00
|
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Atom H4 Shell 30 S 1 bf 80 - 80 1.691700136218 -0.976703529034 -2.794396224594
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 31 S 1 bf 81 - 81 1.691700136218 -0.976703529034 -2.794396224594
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 32 P 1 bf 82 - 84 1.691700136218 -0.976703529034 -2.794396224594
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 33 P 1 bf 85 - 87 1.691700136218 -0.976703529034 -2.794396224594
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0.3880000000D+00 0.1000000000D+01
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||
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Atom H4 Shell 34 D 1 bf 88 - 92 1.691700136218 -0.976703529034 -2.794396224594
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0.1057000000D+01 0.1000000000D+01
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Atom H5 Shell 35 S 3 bf 93 - 93 -1.691700136218 -0.976703529034 -2.794396224594
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
|
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|
Atom H5 Shell 36 S 1 bf 94 - 94 -1.691700136218 -0.976703529034 -2.794396224594
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0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 37 S 1 bf 95 - 95 -1.691700136218 -0.976703529034 -2.794396224594
|
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0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 38 P 1 bf 96 - 98 -1.691700136218 -0.976703529034 -2.794396224594
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0.1407000000D+01 0.1000000000D+01
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||
|
Atom H5 Shell 39 P 1 bf 99 - 101 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 40 D 1 bf 102 - 106 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
There are 77 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 42 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 67 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 39 symmetry adapted basis functions of A" symmetry.
|
||
|
106 basis functions, 197 primitive gaussians, 119 cartesian basis functions
|
||
|
13 alpha electrons 13 beta electrons
|
||
|
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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 Wed Mar 27 16:09:48 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(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= 106 RedAO= T EigKep= 1.81D-03 NBF= 67 39
|
||
|
NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39
|
||
|
Leave Link 302 at Wed Mar 27 16:09:49 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 16:09:49 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+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= -498.808698607016
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A1) (E) (E)
|
||
|
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
|
||
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
||
|
(A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
||
|
(E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
||
|
(A2) (A1) (E) (E) (A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Wed Mar 27 16:09:49 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24352791.
|
||
|
IVT= 62927 IEndB= 62927 NGot= 33554432 MDV= 17294150
|
||
|
LenX= 17294150 LenY= 17279548
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -499.048238093571
|
||
|
DIIS: error= 6.06D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -499.048238093571 IErMin= 1 ErrMin= 6.06D-02
|
||
|
ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-01 BMatP= 2.41D-01
|
||
|
IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.689 Goal= None Shift= 0.000
|
||
|
GapD= 0.689 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.32D-03 MaxDP=6.24D-02 OVMax= 1.35D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -499.130609471256 Delta-E= -0.082371377685 Rises=F Damp=F
|
||
|
DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -499.130609471256 IErMin= 2 ErrMin= 1.79D-02
|
||
|
ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 2.41D-01
|
||
|
IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
|
||
|
Coeff-Com: 0.138D+00 0.862D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.114D+00 0.886D+00
|
||
|
Gap= 0.586 Goal= None Shift= 0.000
|
||
|
RMSDP=8.63D-04 MaxDP=2.54D-02 DE=-8.24D-02 OVMax= 5.15D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -499.145234236755 Delta-E= -0.014624765499 Rises=F Damp=F
|
||
|
DIIS: error= 4.70D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -499.145234236755 IErMin= 3 ErrMin= 4.70D-03
|
||
|
ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 1.88D-02
|
||
|
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02
|
||
|
Coeff-Com: -0.177D-01 0.231D+00 0.786D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.169D-01 0.221D+00 0.796D+00
|
||
|
Gap= 0.568 Goal= None Shift= 0.000
|
||
|
RMSDP=2.63D-04 MaxDP=8.12D-03 DE=-1.46D-02 OVMax= 1.93D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -499.147495062544 Delta-E= -0.002260825789 Rises=F Damp=F
|
||
|
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -499.147495062544 IErMin= 4 ErrMin= 6.77D-04
|
||
|
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.26D-03
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
|
||
|
Coeff-Com: -0.165D-02-0.261D-01 0.121D-01 0.102D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.164D-02-0.259D-01 0.120D-01 0.102D+01
|
||
|
Gap= 0.566 Goal= None Shift= 0.000
|
||
|
RMSDP=4.17D-05 MaxDP=8.93D-04 DE=-2.26D-03 OVMax= 2.35D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -499.147534303613 Delta-E= -0.000039241069 Rises=F Damp=F
|
||
|
DIIS: error= 1.47D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -499.147534303613 IErMin= 5 ErrMin= 1.47D-04
|
||
|
ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.80D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
|
||
|
Coeff-Com: 0.114D-02-0.151D-01-0.491D-01-0.878D-01 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.114D-02-0.151D-01-0.491D-01-0.877D-01 0.115D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=1.81D-05 MaxDP=4.64D-04 DE=-3.92D-05 OVMax= 1.09D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -499.147538200896 Delta-E= -0.000003897283 Rises=F Damp=F
|
||
|
DIIS: error= 3.20D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -499.147538200896 IErMin= 6 ErrMin= 3.20D-05
|
||
|
ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.60D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01
|
||
|
Coeff: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=5.04D-06 MaxDP=1.28D-04 DE=-3.90D-06 OVMax= 3.18D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -499.147538435762 Delta-E= -0.000000234865 Rises=F Damp=F
|
||
|
DIIS: error= 9.37D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -499.147538435762 IErMin= 7 ErrMin= 9.37D-06
|
||
|
ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 7.42D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=1.27D-06 MaxDP=2.51D-05 DE=-2.35D-07 OVMax= 7.63D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -499.147538454058 Delta-E= -0.000000018297 Rises=F Damp=F
|
||
|
DIIS: error= 2.87D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -499.147538454058 IErMin= 8 ErrMin= 2.87D-06
|
||
|
ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 6.86D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00
|
||
|
Coeff-Com: -0.224D-01 0.115D+01
|
||
|
Coeff: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00
|
||
|
Coeff: -0.224D-01 0.115D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=4.69D-07 MaxDP=9.13D-06 DE=-1.83D-08 OVMax= 3.34D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -499.147538456236 Delta-E= -0.000000002178 Rises=F Damp=F
|
||
|
DIIS: error= 3.85D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -499.147538456236 IErMin= 9 ErrMin= 3.85D-07
|
||
|
ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.22D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01
|
||
|
Coeff-Com: -0.408D-01-0.313D+00 0.131D+01
|
||
|
Coeff: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01
|
||
|
Coeff: -0.408D-01-0.313D+00 0.131D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=7.96D-08 MaxDP=1.42D-06 DE=-2.18D-09 OVMax= 4.75D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -499.147538456294 Delta-E= -0.000000000058 Rises=F Damp=F
|
||
|
DIIS: error= 4.05D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -499.147538456294 IErMin=10 ErrMin= 4.05D-08
|
||
|
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.89D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02
|
||
|
Coeff-Com: 0.627D-02 0.319D-01-0.209D+00 0.118D+01
|
||
|
Coeff: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02
|
||
|
Coeff: 0.627D-02 0.319D-01-0.209D+00 0.118D+01
|
||
|
Gap= 0.565 Goal= None Shift= 0.000
|
||
|
RMSDP=6.23D-09 MaxDP=1.25D-07 DE=-5.79D-11 OVMax= 3.08D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -499.147538456 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.62D-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= 4.990573336445D+02 PE=-1.288576607743D+03 EE= 2.393789716780D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 16:09:52 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 4.56D+05 ExpMxC= 1.44D+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 5.19D-06
|
||
|
Largest core mixing into a valence orbital is 2.26D-06
|
||
|
Largest valence mixing into a core orbital is 5.19D-06
|
||
|
Largest core mixing into a valence orbital is 2.26D-06
|
||
|
Range of M.O.s used for correlation: 2 106
|
||
|
NBasis= 106 NAE= 13 NBE= 13 NFC= 1 NFV= 0
|
||
|
NROrb= 105 NOA= 12 NOB= 12 NVA= 93 NVB= 93
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11666606D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11666606D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3634160275D-14
|
||
|
Leave Link 801 at Wed Mar 27 16:09:53 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 12 LenV= 33038681
|
||
|
LASXX= 3209712 LTotXX= 3209712 LenRXX= 6563292
|
||
|
LTotAB= 3353580 MaxLAS= 7325640 LenRXY= 0
|
||
|
NonZer= 9773004 LenScr= 15138816 LnRSAI= 7325640
|
||
|
LnScr1= 11534336 LExtra= 0 Total= 40562084
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 12.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 12 LenV= 33038681
|
||
|
LASXX= 3209712 LTotXX= 3209712 LenRXX= 5839224
|
||
|
LTotAB= 2629512 MaxLAS= 7325640 LenRXY= 0
|
||
|
NonZer= 9048936 LenScr= 14155776 LnRSAI= 7325640
|
||
|
LnScr1= 11534336 LExtra= 0 Total= 38854976
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 12.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1573000192D-01 E2= -0.4833210696D-01
|
||
|
alpha-beta T2 = 0.9632594303D-01 E2= -0.3248469480D+00
|
||
|
beta-beta T2 = 0.1573000192D-01 E2= -0.4833210696D-01
|
||
|
ANorm= 0.1061972668D+01
|
||
|
E2 = -0.4215111620D+00 EUMP2 = -0.49956904961827D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.49914753846D+03 E(PMP2)= -0.49956904962D+03
|
||
|
Leave Link 804 at Wed Mar 27 16:10:01 2019, MaxMem= 33554432 cpu: 7.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24291494.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
MP4(R+Q)= 0.38591853D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.9364665D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4118267567
|
||
|
E3= -0.28679712D-01 EROMP3= -0.49959772933D+03
|
||
|
E4(SDQ)= -0.10812445D-02 ROMP4(SDQ)= -0.49959881058D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.41159902 E(Corr)= -499.55913748
|
||
|
NORM(A)= 0.10584203D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 4.7344502D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4197713104
|
||
|
DE(Corr)= -0.43980897 E(CORR)= -499.58734743 Delta=-2.82D-02
|
||
|
NORM(A)= 0.10609830D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 3.6713486D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4371205257
|
||
|
DE(Corr)= -0.44225512 E(CORR)= -499.58979358 Delta=-2.45D-03
|
||
|
NORM(A)= 0.10676350D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 1.7559542D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4504497541
|
||
|
DE(Corr)= -0.44663560 E(CORR)= -499.59417406 Delta=-4.38D-03
|
||
|
NORM(A)= 0.10739827D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 1.0910247D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4508434783
|
||
|
DE(Corr)= -0.45064547 E(CORR)= -499.59818393 Delta=-4.01D-03
|
||
|
NORM(A)= 0.10742653D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.8104155D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507393979
|
||
|
DE(Corr)= -0.45076274 E(CORR)= -499.59830119 Delta=-1.17D-04
|
||
|
NORM(A)= 0.10742312D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 7.3178276D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507364315
|
||
|
DE(Corr)= -0.45073652 E(CORR)= -499.59827497 Delta= 2.62D-05
|
||
|
NORM(A)= 0.10742324D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.1626841D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507374575
|
||
|
DE(Corr)= -0.45073827 E(CORR)= -499.59827672 Delta=-1.75D-06
|
||
|
NORM(A)= 0.10742319D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 6.7975746D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507371702
|
||
|
DE(Corr)= -0.45073711 E(CORR)= -499.59827556 Delta= 1.16D-06
|
||
|
NORM(A)= 0.10742318D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.4201488D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507372582
|
||
|
DE(Corr)= -0.45073726 E(CORR)= -499.59827572 Delta=-1.54D-07
|
||
|
NORM(A)= 0.10742319D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 7.3966800D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4507372693
|
||
|
DE(Corr)= -0.45073725 E(CORR)= -499.59827571 Delta= 1.04D-08
|
||
|
NORM(A)= 0.10742319D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 1.04D-08 Conv= 1.00D-07 ErrA1= 7.40D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.24D-02
|
||
|
Time for triples= 213.80 seconds.
|
||
|
T4(CCSD)= -0.16453597D-01
|
||
|
T5(CCSD)= 0.31924101D-03
|
||
|
CCSD(T)= -0.49961441006D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 16:22:22 2019, MaxMem= 33554432 cpu: 281.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A1) (E) (E)
|
||
|
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
|
||
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
||
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
||
|
(E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
||
|
(A2) (A1) (E) (E) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236
|
||
|
Alpha occ. eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619
|
||
|
Alpha occ. eigenvalues -- -0.54063 -0.43455 -0.43455
|
||
|
Alpha virt. eigenvalues -- 0.13062 0.19233 0.20289 0.20289 0.37096
|
||
|
Alpha virt. eigenvalues -- 0.37624 0.37624 0.46737 0.51814 0.51814
|
||
|
Alpha virt. eigenvalues -- 0.56619 0.56619 0.61114 0.63840 0.63840
|
||
|
Alpha virt. eigenvalues -- 0.68806 0.68806 0.68882 0.87193 0.96412
|
||
|
Alpha virt. eigenvalues -- 0.96412 1.03990 1.14406 1.15459 1.15459
|
||
|
Alpha virt. eigenvalues -- 1.24606 1.27863 1.27863 1.33061 1.49685
|
||
|
Alpha virt. eigenvalues -- 1.49685 1.53893 1.53893 1.76151 2.23512
|
||
|
Alpha virt. eigenvalues -- 2.23512 2.24701 2.29051 2.29051 2.31290
|
||
|
Alpha virt. eigenvalues -- 2.31290 2.42303 2.42705 2.50020 2.53350
|
||
|
Alpha virt. eigenvalues -- 2.53350 2.58279 2.59467 2.59467 2.68712
|
||
|
Alpha virt. eigenvalues -- 2.68712 2.69529 2.98940 3.03291 3.03291
|
||
|
Alpha virt. eigenvalues -- 3.09562 3.23578 3.23578 3.36082 3.36082
|
||
|
Alpha virt. eigenvalues -- 3.42198 3.42198 3.56732 3.64307 3.69598
|
||
|
Alpha virt. eigenvalues -- 3.69598 3.78157 3.90833 3.90833 4.09459
|
||
|
Alpha virt. eigenvalues -- 4.09731 4.09731 4.20878 4.28138 4.28138
|
||
|
Alpha virt. eigenvalues -- 4.32845 4.39784 4.39784 4.50999 4.80605
|
||
|
Alpha virt. eigenvalues -- 5.05322 5.05322 5.25894 5.33577 5.33577
|
||
|
Alpha virt. eigenvalues -- 5.47456 5.51546 5.51546 5.53722 5.63247
|
||
|
Alpha virt. eigenvalues -- 6.14961 6.14961 13.10484
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
|
||
|
Eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236
|
||
|
1 1 C 1S 0.00000 0.97889 -0.00018 0.00006 0.00000
|
||
|
2 2S -0.00001 -0.00699 0.00024 -0.00038 0.00000
|
||
|
3 3S 0.00001 0.04111 -0.00015 0.00041 0.00000
|
||
|
4 4S 0.00001 0.00502 -0.00042 -0.00334 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
7 5PZ 0.00001 0.00120 -0.00003 0.00020 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
10 6PZ -0.00004 -0.00231 0.00104 -0.00261 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
13 7PZ 0.00000 -0.00076 -0.00024 -0.00155 0.00000
|
||
|
14 8D 0 0.00000 -0.00035 0.00015 -0.00019 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00003
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00002 -0.00119 0.00034 -0.00117 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00074
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00001 0.00024 0.00000 0.00005 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.00065 0.00000 0.00009 0.00000
|
||
|
31 2 Cl 1S 0.99953 -0.00002 -0.28119 -0.00128 0.00000
|
||
|
32 2S 0.00196 0.00031 0.97851 0.00518 0.00000
|
||
|
33 3S 0.00017 0.00048 -0.00761 -0.00039 0.00000
|
||
|
34 4S -0.00041 -0.00040 0.07970 -0.00130 0.00000
|
||
|
35 5S -0.00006 0.00091 0.00260 0.00370 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97339
|
||
|
38 6PZ -0.00006 -0.00001 -0.00382 0.97211 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00536
|
||
|
41 7PZ -0.00006 -0.00137 0.00101 -0.00808 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.05745
|
||
|
44 8PZ 0.00005 0.00021 -0.00132 0.06068 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00164
|
||
|
47 9PZ 0.00002 -0.00035 -0.00037 0.00056 0.00000
|
||
|
48 10D 0 0.00001 0.00009 0.00055 -0.00086 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00062
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00002 0.00083 -0.00063 0.00170 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00053
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00001 -0.00019 0.00007 -0.00021 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.00014 -0.00001 -0.00008 -0.00001
|
||
|
66 2S -0.00001 -0.00103 0.00028 0.00004 0.00019
|
||
|
67 3S 0.00000 -0.00085 -0.00010 0.00023 -0.00023
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 4PY 0.00000 0.00027 -0.00002 0.00002 0.00000
|
||
|
70 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00001
|
||
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 5PY 0.00000 0.00046 -0.00011 0.00016 -0.00019
|
||
|
73 5PZ 0.00000 -0.00010 -0.00003 0.00025 -0.00035
|
||
|
74 6D 0 0.00000 0.00009 -0.00006 0.00013 -0.00008
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00011 0.00002 -0.00005 0.00004
|
||
|
77 6D+2 0.00000 0.00016 -0.00002 0.00004 -0.00003
|
||
|
78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 4 H 1S 0.00000 0.00014 -0.00001 -0.00008 0.00000
|
||
|
80 2S -0.00001 -0.00103 0.00028 0.00004 -0.00009
|
||
|
81 3S 0.00000 -0.00085 -0.00010 0.00023 0.00012
|
||
|
82 4PX 0.00000 0.00023 -0.00002 0.00002 0.00000
|
||
|
83 4PY 0.00000 -0.00013 0.00001 -0.00001 0.00000
|
||
|
84 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00000
|
||
|
85 5PX 0.00000 0.00040 -0.00009 0.00014 0.00015
|
||
|
86 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006
|
||
|
87 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018
|
||
|
88 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004
|
||
|
89 6D+1 0.00000 0.00010 0.00002 -0.00005 -0.00004
|
||
|
90 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002
|
||
|
91 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004
|
||
|
92 6D-2 0.00000 0.00014 -0.00002 0.00003 -0.00001
|
||
|
93 5 H 1S 0.00000 0.00014 -0.00001 -0.00008 0.00000
|
||
|
94 2S -0.00001 -0.00103 0.00028 0.00004 -0.00009
|
||
|
95 3S 0.00000 -0.00085 -0.00010 0.00023 0.00012
|
||
|
96 4PX 0.00000 -0.00023 0.00002 -0.00002 0.00000
|
||
|
97 4PY 0.00000 -0.00013 0.00001 -0.00001 0.00000
|
||
|
98 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00000
|
||
|
99 5PX 0.00000 -0.00040 0.00009 -0.00014 -0.00015
|
||
|
100 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006
|
||
|
101 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018
|
||
|
102 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004
|
||
|
103 6D+1 0.00000 -0.00010 -0.00002 0.00005 0.00004
|
||
|
104 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002
|
||
|
105 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004
|
||
|
106 6D-2 0.00000 -0.00014 0.00002 -0.00003 0.00001
|
||
|
6 7 8 9 10
|
||
|
(E)--O (A1)--O (A1)--O (E)--O (E)--O
|
||
|
Eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619
|
||
|
1 1 C 1S 0.00000 -0.09827 -0.14820 0.00000 0.00000
|
||
|
2 2S 0.00000 0.24010 0.36855 0.00000 0.00000
|
||
|
3 3S 0.00000 0.04823 0.08040 0.00000 0.00000
|
||
|
4 4S 0.00000 0.06103 0.16924 0.00000 0.00000
|
||
|
5 5PX -0.00003 0.00000 0.00000 0.00000 0.23204
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.23204 0.00000
|
||
|
7 5PZ 0.00000 0.03325 -0.05811 0.00000 0.00000
|
||
|
8 6PX 0.00004 0.00000 0.00000 0.00000 0.28536
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.28536 0.00000
|
||
|
10 6PZ 0.00000 0.05380 -0.07025 0.00000 0.00000
|
||
|
11 7PX 0.00001 0.00000 0.00000 0.00000 0.12156
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.12156 0.00000
|
||
|
13 7PZ 0.00000 0.00491 -0.03066 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00550 -0.00934 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00620
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00620 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.01395 0.00000
|
||
|
18 8D-2 0.00003 0.00000 0.00000 0.00000 -0.01395
|
||
|
19 9D 0 0.00000 0.01179 -0.01541 0.00000 0.00000
|
||
|
20 9D+1 0.00074 0.00000 0.00000 0.00000 0.00243
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00243 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.01678 0.00000
|
||
|
23 9D-2 -0.00023 0.00000 0.00000 0.00000 -0.01678
|
||
|
24 10F 0 0.00000 0.00671 0.00338 0.00000 0.00000
|
||
|
25 10F+1 0.00003 0.00000 0.00000 0.00000 0.00265
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00265 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
28 10F-2 -0.00006 0.00000 0.00000 0.00000 0.00004
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.00298 -0.00509 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.06893 -0.04451 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.25390 0.16820 0.00000 0.00000
|
||
|
33 3S 0.00000 0.49503 -0.32243 0.00000 0.00000
|
||
|
34 4S 0.00000 0.05280 -0.04175 0.00000 0.00000
|
||
|
35 5S 0.00000 0.30339 -0.24109 0.00000 0.00000
|
||
|
36 6PX 0.97339 0.00000 0.00000 0.00000 -0.07786
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.07786 0.00000
|
||
|
38 6PZ 0.00000 0.03543 0.04191 0.00000 0.00000
|
||
|
39 7PX -0.00536 0.00000 0.00000 0.00000 0.16586
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.16586 0.00000
|
||
|
41 7PZ 0.00000 -0.06772 -0.08355 0.00000 0.00000
|
||
|
42 8PX 0.05745 0.00000 0.00000 0.00000 0.07392
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.07392 0.00000
|
||
|
44 8PZ 0.00000 -0.02713 -0.03931 0.00000 0.00000
|
||
|
45 9PX 0.00164 0.00000 0.00000 0.00000 0.07133
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.07133 0.00000
|
||
|
47 9PZ 0.00000 -0.01319 -0.02662 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.01368 0.00961 0.00000 0.00000
|
||
|
49 10D+1 -0.00062 0.00000 0.00000 0.00000 -0.01298
|
||
|
50 10D-1 0.00000 0.00000 0.00000 -0.01298 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 -0.00059 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00059
|
||
|
53 11D 0 0.00000 0.01399 0.01349 0.00000 0.00000
|
||
|
54 11D+1 0.00053 0.00000 0.00000 0.00000 -0.01750
|
||
|
55 11D-1 0.00000 0.00000 0.00000 -0.01750 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 -0.00100 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00100
|
||
|
58 12F 0 0.00000 -0.00639 -0.00177 0.00000 0.00000
|
||
|
59 12F+1 0.00001 0.00000 0.00000 0.00000 0.00667
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00667 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00049 0.00000
|
||
|
62 12F-2 -0.00001 0.00000 0.00000 0.00000 0.00049
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00002 -0.00010 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.03448 0.08184 0.15114 0.00000
|
||
|
66 2S 0.00000 0.04184 0.09713 0.23944 0.00000
|
||
|
67 3S 0.00000 0.00421 0.00952 0.08094 0.00000
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00445
|
||
|
69 4PY 0.00000 -0.00296 -0.00820 -0.01238 0.00000
|
||
|
70 4PZ 0.00000 0.00181 0.00164 0.00621 0.00000
|
||
|
71 5PX 0.00015 0.00000 0.00000 0.00000 0.01126
|
||
|
72 5PY 0.00000 -0.00310 -0.00488 -0.01704 0.00000
|
||
|
73 5PZ 0.00000 0.00220 0.00039 0.00527 0.00000
|
||
|
74 6D 0 0.00000 0.00005 -0.00051 -0.00106 0.00000
|
||
|
75 6D+1 -0.00005 0.00000 0.00000 0.00000 0.00043
|
||
|
76 6D-1 0.00000 -0.00070 -0.00048 -0.00262 0.00000
|
||
|
77 6D+2 0.00000 -0.00033 -0.00126 -0.00292 0.00000
|
||
|
78 6D-2 -0.00005 0.00000 0.00000 0.00000 -0.00205
|
||
|
79 4 H 1S 0.00000 0.03448 0.08184 -0.07557 0.13089
|
||
|
80 2S 0.00016 0.04184 0.09713 -0.11972 0.20736
|
||
|
81 3S -0.00020 0.00421 0.00952 -0.04047 0.07009
|
||
|
82 4PX 0.00000 -0.00256 -0.00710 0.00729 -0.00817
|
||
|
83 4PY 0.00000 0.00148 0.00410 0.00024 0.00729
|
||
|
84 4PZ 0.00000 0.00181 0.00164 -0.00310 0.00537
|
||
|
85 5PX -0.00010 -0.00268 -0.00422 0.01226 -0.00997
|
||
|
86 5PY 0.00015 0.00155 0.00244 0.00419 0.01226
|
||
|
87 5PZ -0.00031 0.00220 0.00039 -0.00264 0.00457
|
||
|
88 6D 0 -0.00007 0.00005 -0.00051 0.00053 -0.00092
|
||
|
89 6D+1 0.00002 -0.00061 -0.00041 0.00132 -0.00186
|
||
|
90 6D-1 -0.00004 0.00035 0.00024 -0.00033 0.00132
|
||
|
91 6D+2 -0.00001 0.00016 0.00063 -0.00227 0.00038
|
||
|
92 6D-2 -0.00004 -0.00028 -0.00109 0.00038 -0.00271
|
||
|
93 5 H 1S 0.00000 0.03448 0.08184 -0.07557 -0.13089
|
||
|
94 2S -0.00016 0.04184 0.09713 -0.11972 -0.20736
|
||
|
95 3S 0.00020 0.00421 0.00952 -0.04047 -0.07009
|
||
|
96 4PX 0.00000 0.00256 0.00710 -0.00729 -0.00817
|
||
|
97 4PY 0.00000 0.00148 0.00410 0.00024 -0.00729
|
||
|
98 4PZ 0.00000 0.00181 0.00164 -0.00310 -0.00537
|
||
|
99 5PX -0.00010 0.00268 0.00422 -0.01226 -0.00997
|
||
|
100 5PY -0.00015 0.00155 0.00244 0.00419 -0.01226
|
||
|
101 5PZ 0.00031 0.00220 0.00039 -0.00264 -0.00457
|
||
|
102 6D 0 0.00007 0.00005 -0.00051 0.00053 0.00092
|
||
|
103 6D+1 0.00002 0.00061 0.00041 -0.00132 -0.00186
|
||
|
104 6D-1 0.00004 0.00035 0.00024 -0.00033 -0.00132
|
||
|
105 6D+2 0.00001 0.00016 0.00063 -0.00227 -0.00038
|
||
|
106 6D-2 -0.00004 0.00028 0.00109 -0.00038 -0.00271
|
||
|
11 12 13 14 15
|
||
|
(A1)--O (E)--O (E)--O (A1)--V (A1)--V
|
||
|
Eigenvalues -- -0.54063 -0.43455 -0.43455 0.13062 0.19233
|
||
|
1 1 C 1S 0.00032 0.00000 0.00000 -0.08483 -0.02995
|
||
|
2 2S -0.00715 0.00000 0.00000 0.28390 0.02241
|
||
|
3 3S 0.00146 0.00000 0.00000 0.05263 -0.00524
|
||
|
4 4S 0.01777 0.00000 0.00000 3.43961 -0.28493
|
||
|
5 5PX 0.00000 -0.08386 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.08386 0.00000 0.00000
|
||
|
7 5PZ -0.17764 0.00000 0.00000 0.02036 0.16949
|
||
|
8 6PX 0.00000 -0.09985 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.09985 0.00000 0.00000
|
||
|
10 6PZ -0.25497 0.00000 0.00000 -0.07621 0.32978
|
||
|
11 7PX 0.00000 -0.05588 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.05588 0.00000 0.00000
|
||
|
13 7PZ -0.08831 0.00000 0.00000 -0.08157 1.68963
|
||
|
14 8D 0 -0.01754 0.00000 0.00000 -0.00920 -0.02347
|
||
|
15 8D+1 0.00000 0.01055 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.01055 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00694 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00694 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.03085 0.00000 0.00000 -0.04857 0.12874
|
||
|
20 9D+1 0.00000 0.02386 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.02386 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00680 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00680 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00407 0.00000 0.00000 0.01977 0.00581
|
||
|
25 10F+1 0.00000 0.00384 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00384 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
28 10F-2 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.00223 0.00000 0.00000 -0.01710 0.00569
|
||
|
31 2 Cl 1S 0.01412 0.00000 0.00000 -0.00241 -0.02428
|
||
|
32 2S -0.05873 0.00000 0.00000 0.03897 0.14433
|
||
|
33 3S 0.10276 0.00000 0.00000 0.03696 -0.09738
|
||
|
34 4S 0.02322 0.00000 0.00000 0.00083 -0.01824
|
||
|
35 5S 0.13563 0.00000 0.00000 -0.44628 -1.41234
|
||
|
36 6PX 0.00000 -0.24550 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 -0.24550 0.00000 0.00000
|
||
|
38 6PZ -0.20312 0.00000 0.00000 -0.05389 -0.09811
|
||
|
39 7PX 0.00000 0.51956 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.51956 0.00000 0.00000
|
||
|
41 7PZ 0.42696 0.00000 0.00000 0.16046 0.23220
|
||
|
42 8PX 0.00000 0.24505 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.24505 0.00000 0.00000
|
||
|
44 8PZ 0.18955 0.00000 0.00000 0.04482 0.09595
|
||
|
45 9PX 0.00000 0.36705 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.36705 0.00000 0.00000
|
||
|
47 9PZ 0.21526 0.00000 0.00000 0.44248 1.21046
|
||
|
48 10D 0 -0.03120 0.00000 0.00000 0.03847 0.05683
|
||
|
49 10D+1 0.00000 0.00088 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00088 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00059 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.04766 0.00000 0.00000 0.00384 -0.05459
|
||
|
54 11D+1 0.00000 -0.00340 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.00340 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00172 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.01279 0.00000 0.00000 -0.00134 0.01318
|
||
|
59 12F+1 0.00000 0.00394 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00394 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
62 12F-2 0.00000 -0.00047 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 -0.00001 0.00000 0.00000 -0.00036 -0.00008
|
||
|
65 3 H 1S 0.04399 0.00000 -0.06822 0.00098 0.00493
|
||
|
66 2S 0.05514 0.00000 -0.12076 -0.23047 0.13353
|
||
|
67 3S 0.03630 0.00000 -0.06603 -1.22132 0.62644
|
||
|
68 4PX 0.00000 -0.00151 0.00000 0.00000 0.00000
|
||
|
69 4PY -0.00414 0.00000 0.00501 -0.01214 0.00887
|
||
|
70 4PZ -0.00222 0.00000 -0.00123 0.00535 0.01269
|
||
|
71 5PX 0.00000 -0.00348 0.00000 0.00000 0.00000
|
||
|
72 5PY -0.00195 0.00000 0.00562 0.15771 -0.06785
|
||
|
73 5PZ -0.01092 0.00000 -0.00207 -0.04322 0.00439
|
||
|
74 6D 0 -0.00146 0.00000 0.00080 0.00485 -0.00227
|
||
|
75 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.00146 0.00000 0.00065 0.00400 -0.00490
|
||
|
77 6D+2 -0.00060 0.00000 0.00123 0.00838 0.00059
|
||
|
78 6D-2 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
79 4 H 1S 0.04399 -0.05908 0.03411 0.00098 0.00493
|
||
|
80 2S 0.05514 -0.10458 0.06038 -0.23047 0.13353
|
||
|
81 3S 0.03630 -0.05718 0.03301 -1.22132 0.62644
|
||
|
82 4PX -0.00359 0.00338 -0.00282 -0.01052 0.00769
|
||
|
83 4PY 0.00207 -0.00282 0.00012 0.00607 -0.00444
|
||
|
84 4PZ -0.00222 -0.00107 0.00062 0.00535 0.01269
|
||
|
85 5PX -0.00169 0.00335 -0.00394 0.13658 -0.05876
|
||
|
86 5PY 0.00098 -0.00394 -0.00120 -0.07886 0.03392
|
||
|
87 5PZ -0.01092 -0.00179 0.00103 -0.04322 0.00439
|
||
|
88 6D 0 -0.00146 0.00069 -0.00040 0.00485 -0.00227
|
||
|
89 6D+1 0.00127 0.00048 -0.00030 0.00347 -0.00424
|
||
|
90 6D-1 -0.00073 -0.00030 0.00013 -0.00200 0.00245
|
||
|
91 6D+2 0.00030 -0.00032 0.00068 -0.00419 -0.00030
|
||
|
92 6D-2 -0.00052 0.00105 -0.00032 0.00726 0.00051
|
||
|
93 5 H 1S 0.04399 0.05908 0.03411 0.00098 0.00493
|
||
|
94 2S 0.05514 0.10458 0.06038 -0.23047 0.13353
|
||
|
95 3S 0.03630 0.05718 0.03301 -1.22132 0.62644
|
||
|
96 4PX 0.00359 0.00338 0.00282 0.01052 -0.00769
|
||
|
97 4PY 0.00207 0.00282 0.00012 0.00607 -0.00444
|
||
|
98 4PZ -0.00222 0.00107 0.00062 0.00535 0.01269
|
||
|
99 5PX 0.00169 0.00335 0.00394 -0.13658 0.05876
|
||
|
100 5PY 0.00098 0.00394 -0.00120 -0.07886 0.03392
|
||
|
101 5PZ -0.01092 0.00179 0.00103 -0.04322 0.00439
|
||
|
102 6D 0 -0.00146 -0.00069 -0.00040 0.00485 -0.00227
|
||
|
103 6D+1 -0.00127 0.00048 0.00030 -0.00347 0.00424
|
||
|
104 6D-1 -0.00073 0.00030 0.00013 -0.00200 0.00245
|
||
|
105 6D+2 0.00030 0.00032 0.00068 -0.00419 -0.00030
|
||
|
106 6D-2 0.00052 0.00105 0.00032 -0.00726 -0.00051
|
||
|
16 17 18 19 20
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.20289 0.20289 0.37096 0.37624 0.37624
|
||
|
1 1 C 1S 0.00000 0.00000 0.02391 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.18025 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.06020 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.71665 0.00000 0.00000
|
||
|
5 5PX -0.13594 0.00000 0.00000 -0.07969 0.00000
|
||
|
6 5PY 0.00000 -0.13594 0.00000 0.00000 -0.07969
|
||
|
7 5PZ 0.00000 0.00000 -0.18787 0.00000 0.00000
|
||
|
8 6PX -0.42193 0.00000 0.00000 0.54169 0.00000
|
||
|
9 6PY 0.00000 -0.42193 0.00000 0.00000 0.54169
|
||
|
10 6PZ 0.00000 0.00000 -0.50992 0.00000 0.00000
|
||
|
11 7PX -1.86384 0.00000 0.00000 2.51232 0.00000
|
||
|
12 7PY 0.00000 -1.86384 0.00000 0.00000 2.51232
|
||
|
13 7PZ 0.00000 0.00000 1.80802 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.04787 0.00000 0.00000
|
||
|
15 8D+1 -0.00022 0.00000 0.00000 -0.00397 0.00000
|
||
|
16 8D-1 0.00000 -0.00022 0.00000 0.00000 -0.00397
|
||
|
17 8D+2 0.00000 -0.00355 0.00000 0.00000 0.00699
|
||
|
18 8D-2 -0.00355 0.00000 0.00000 0.00699 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.19097 0.00000 0.00000
|
||
|
20 9D+1 0.08024 0.00000 0.00000 -0.28329 0.00000
|
||
|
21 9D-1 0.00000 0.08024 0.00000 0.00000 -0.28329
|
||
|
22 9D+2 0.00000 0.12857 0.00000 0.00000 -0.45077
|
||
|
23 9D-2 0.12857 0.00000 0.00000 -0.45077 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.03183 0.00000 0.00000
|
||
|
25 10F+1 0.00245 0.00000 0.00000 -0.02673 0.00000
|
||
|
26 10F-1 0.00000 0.00245 0.00000 0.00000 -0.02673
|
||
|
27 10F+2 0.00000 -0.00353 0.00000 0.00000 0.05194
|
||
|
28 10F-2 -0.00353 0.00000 0.00000 0.05194 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 -0.00330 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00100 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00138 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.03109 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.04951 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -1.17541 0.00000 0.00000
|
||
|
36 6PX 0.00023 0.00000 0.00000 0.03328 0.00000
|
||
|
37 6PY 0.00000 0.00023 0.00000 0.00000 0.03328
|
||
|
38 6PZ 0.00000 0.00000 0.06008 0.00000 0.00000
|
||
|
39 7PX -0.03121 0.00000 0.00000 -0.10281 0.00000
|
||
|
40 7PY 0.00000 -0.03121 0.00000 0.00000 -0.10281
|
||
|
41 7PZ 0.00000 0.00000 0.28000 0.00000 0.00000
|
||
|
42 8PX 0.00448 0.00000 0.00000 -0.03094 0.00000
|
||
|
43 8PY 0.00000 0.00448 0.00000 0.00000 -0.03094
|
||
|
44 8PZ 0.00000 0.00000 -0.12888 0.00000 0.00000
|
||
|
45 9PX 0.21958 0.00000 0.00000 -0.42476 0.00000
|
||
|
46 9PY 0.00000 0.21958 0.00000 0.00000 -0.42476
|
||
|
47 9PZ 0.00000 0.00000 0.15284 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 -0.07230 0.00000 0.00000
|
||
|
49 10D+1 0.02602 0.00000 0.00000 -0.05658 0.00000
|
||
|
50 10D-1 0.00000 0.02602 0.00000 0.00000 -0.05658
|
||
|
51 10D+2 0.00000 -0.01125 0.00000 0.00000 0.00502
|
||
|
52 10D-2 -0.01125 0.00000 0.00000 0.00502 0.00000
|
||
|
53 11D 0 0.00000 0.00000 -0.39561 0.00000 0.00000
|
||
|
54 11D+1 0.00163 0.00000 0.00000 -0.00786 0.00000
|
||
|
55 11D-1 0.00000 0.00163 0.00000 0.00000 -0.00786
|
||
|
56 11D+2 0.00000 -0.02493 0.00000 0.00000 0.10480
|
||
|
57 11D-2 -0.02493 0.00000 0.00000 0.10480 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.03008 0.00000 0.00000
|
||
|
59 12F+1 -0.00356 0.00000 0.00000 -0.00490 0.00000
|
||
|
60 12F-1 0.00000 -0.00356 0.00000 0.00000 -0.00490
|
||
|
61 12F+2 0.00000 0.00338 0.00000 0.00000 -0.01661
|
||
|
62 12F-2 0.00338 0.00000 0.00000 -0.01661 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.01649 0.02560 0.00000 -0.03793
|
||
|
66 2S 0.00000 0.29044 0.18766 0.00000 -1.96612
|
||
|
67 3S 0.00000 2.79755 -0.04017 0.00000 -0.68598
|
||
|
68 4PX -0.01298 0.00000 0.00000 0.01453 0.00000
|
||
|
69 4PY 0.00000 0.01995 0.00298 0.00000 0.03546
|
||
|
70 4PZ 0.00000 -0.01025 0.01908 0.00000 -0.00123
|
||
|
71 5PX 0.04320 0.00000 0.00000 0.03233 0.00000
|
||
|
72 5PY 0.00000 -0.21659 0.03900 0.00000 0.40028
|
||
|
73 5PZ 0.00000 0.08716 -0.10250 0.00000 -0.19240
|
||
|
74 6D 0 0.00000 -0.00384 0.00014 0.00000 0.00789
|
||
|
75 6D+1 -0.00240 0.00000 0.00000 0.01067 0.00000
|
||
|
76 6D-1 0.00000 -0.00737 0.00113 0.00000 0.02003
|
||
|
77 6D+2 0.00000 -0.01135 0.01269 0.00000 0.03428
|
||
|
78 6D-2 -0.00108 0.00000 0.00000 -0.00101 0.00000
|
||
|
79 4 H 1S 0.01428 -0.00825 0.02560 -0.03285 0.01897
|
||
|
80 2S 0.25152 -0.14522 0.18766 -1.70271 0.98306
|
||
|
81 3S 2.42275 -1.39878 -0.04017 -0.59408 0.34299
|
||
|
82 4PX 0.01172 -0.01426 0.00258 0.03022 -0.00906
|
||
|
83 4PY -0.01426 -0.00475 -0.00149 -0.00906 0.01976
|
||
|
84 4PZ -0.00887 0.00512 0.01908 -0.00107 0.00062
|
||
|
85 5PX -0.15165 0.11249 0.03378 0.30830 -0.15933
|
||
|
86 5PY 0.11249 -0.02175 -0.01950 -0.15933 0.12432
|
||
|
87 5PZ 0.07548 -0.04358 -0.10250 -0.16662 0.09620
|
||
|
88 6D 0 -0.00333 0.00192 0.00014 0.00684 -0.00395
|
||
|
89 6D+1 -0.00613 0.00215 0.00098 0.01769 -0.00405
|
||
|
90 6D-1 0.00215 -0.00364 -0.00056 -0.00405 0.01301
|
||
|
91 6D+2 0.00445 -0.00365 -0.00634 -0.01528 0.00781
|
||
|
92 6D-2 -0.00879 0.00445 0.01099 0.02546 -0.01528
|
||
|
93 5 H 1S -0.01428 -0.00825 0.02560 0.03285 0.01897
|
||
|
94 2S -0.25152 -0.14522 0.18766 1.70271 0.98306
|
||
|
95 3S -2.42275 -1.39878 -0.04017 0.59408 0.34299
|
||
|
96 4PX 0.01172 0.01426 -0.00258 0.03022 0.00906
|
||
|
97 4PY 0.01426 -0.00475 -0.00149 0.00906 0.01976
|
||
|
98 4PZ 0.00887 0.00512 0.01908 0.00107 0.00062
|
||
|
99 5PX -0.15165 -0.11249 -0.03378 0.30830 0.15933
|
||
|
100 5PY -0.11249 -0.02175 -0.01950 0.15933 0.12432
|
||
|
101 5PZ -0.07548 -0.04358 -0.10250 0.16662 0.09620
|
||
|
102 6D 0 0.00333 0.00192 0.00014 -0.00684 -0.00395
|
||
|
103 6D+1 -0.00613 -0.00215 -0.00098 0.01769 0.00405
|
||
|
104 6D-1 -0.00215 -0.00364 -0.00056 0.00405 0.01301
|
||
|
105 6D+2 -0.00445 -0.00365 -0.00634 0.01528 0.00781
|
||
|
106 6D-2 -0.00879 -0.00445 -0.01099 0.02546 0.01528
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.46737 0.51814 0.51814 0.56619 0.56619
|
||
|
1 1 C 1S 0.01924 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.10115 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.09038 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 3.10591 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.00258 0.00000 -0.16690 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.00258 0.00000 -0.16690
|
||
|
7 5PZ -0.13224 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.17082 0.00000 0.44382 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.17082 0.00000 0.44382
|
||
|
10 6PZ -0.11436 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.07148 0.00000 1.93716 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.07148 0.00000 1.93716
|
||
|
13 7PZ 0.81180 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00681 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00224 0.00000 -0.04063 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00224 0.00000 -0.04063
|
||
|
17 8D+2 0.00000 0.00000 -0.01123 0.00000 -0.02636
|
||
|
18 8D-2 0.00000 -0.01123 0.00000 -0.02636 0.00000
|
||
|
19 9D 0 0.20710 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.28132 0.00000 -0.41863 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.28132 0.00000 -0.41863
|
||
|
22 9D+2 0.00000 0.00000 -0.06812 0.00000 -0.51478
|
||
|
23 9D-2 0.00000 -0.06812 0.00000 -0.51478 0.00000
|
||
|
24 10F 0 0.03577 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.00416 0.00000 -0.03515 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.00416 0.00000 -0.03515
|
||
|
27 10F+2 0.00000 0.00000 0.01488 0.00000 0.02671
|
||
|
28 10F-2 0.00000 0.01488 0.00000 0.02671 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.03517 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.01433 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.06523 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S -0.08697 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.03082 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S -1.28256 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.12308 0.00000 -0.05749 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.12308 0.00000 -0.05749
|
||
|
38 6PZ 0.15090 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 -1.07729 0.00000 0.30092 0.00000
|
||
|
40 7PY 0.00000 0.00000 -1.07729 0.00000 0.30092
|
||
|
41 7PZ -0.79633 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 -0.02953 0.00000 0.04878 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.02953 0.00000 0.04878
|
||
|
44 8PZ -0.11892 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 1.46637 0.00000 -0.49364 0.00000
|
||
|
46 9PY 0.00000 0.00000 1.46637 0.00000 -0.49364
|
||
|
47 9PZ 2.08851 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.04313 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.06260 0.00000 0.07589 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.06260 0.00000 0.07589
|
||
|
51 10D+2 0.00000 0.00000 0.00398 0.00000 0.03090
|
||
|
52 10D-2 0.00000 0.00398 0.00000 0.03090 0.00000
|
||
|
53 11D 0 -0.34588 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.14024 0.00000 0.46542 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.14024 0.00000 0.46542
|
||
|
56 11D+2 0.00000 0.00000 0.01888 0.00000 0.22347
|
||
|
57 11D-2 0.00000 0.01888 0.00000 0.22347 0.00000
|
||
|
58 12F 0 0.03794 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00467 0.00000 -0.01982 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00467 0.00000 -0.01982
|
||
|
61 12F+2 0.00000 0.00000 -0.00038 0.00000 -0.01423
|
||
|
62 12F-2 0.00000 -0.00038 0.00000 -0.01423 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00156 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S -0.00025 0.00000 0.01465 0.00000 0.09143
|
||
|
66 2S -0.49831 0.00000 -0.16204 0.00000 -0.84645
|
||
|
67 3S -0.16039 0.00000 -0.55793 0.00000 -1.68624
|
||
|
68 4PX 0.00000 -0.00114 0.00000 -0.00196 0.00000
|
||
|
69 4PY 0.01097 0.00000 -0.00274 0.00000 0.00633
|
||
|
70 4PZ -0.00063 0.00000 0.00085 0.00000 0.02385
|
||
|
71 5PX 0.00000 -0.00717 0.00000 0.05149 0.00000
|
||
|
72 5PY 0.06791 0.00000 0.18697 0.00000 0.56087
|
||
|
73 5PZ -0.10541 0.00000 0.01873 0.00000 -0.50875
|
||
|
74 6D 0 0.00430 0.00000 0.00832 0.00000 0.00222
|
||
|
75 6D+1 0.00000 0.00545 0.00000 0.00109 0.00000
|
||
|
76 6D-1 0.00647 0.00000 -0.00140 0.00000 0.02907
|
||
|
77 6D+2 0.00898 0.00000 0.01348 0.00000 0.03507
|
||
|
78 6D-2 0.00000 0.00627 0.00000 0.00084 0.00000
|
||
|
79 4 H 1S -0.00025 0.01268 -0.00732 0.07918 -0.04571
|
||
|
80 2S -0.49831 -0.14033 0.08102 -0.73305 0.42323
|
||
|
81 3S -0.16039 -0.48318 0.27896 -1.46033 0.84312
|
||
|
82 4PX 0.00950 -0.00234 0.00070 0.00426 -0.00359
|
||
|
83 4PY -0.00548 0.00070 -0.00154 -0.00359 0.00011
|
||
|
84 4PZ -0.00063 0.00074 -0.00043 0.02065 -0.01192
|
||
|
85 5PX 0.05881 0.13844 -0.08407 0.43353 -0.22057
|
||
|
86 5PY -0.03395 -0.08407 0.04136 -0.22057 0.17884
|
||
|
87 5PZ -0.10541 0.01622 -0.00937 -0.44059 0.25438
|
||
|
88 6D 0 0.00430 0.00720 -0.00416 0.00192 -0.00111
|
||
|
89 6D+1 0.00560 0.00031 0.00296 0.02207 -0.01212
|
||
|
90 6D-1 -0.00323 0.00296 0.00373 -0.01212 0.00808
|
||
|
91 6D+2 -0.00449 -0.00312 0.00807 -0.01482 0.00940
|
||
|
92 6D-2 0.00778 0.01167 -0.00312 0.02651 -0.01482
|
||
|
93 5 H 1S -0.00025 -0.01268 -0.00732 -0.07918 -0.04571
|
||
|
94 2S -0.49831 0.14033 0.08102 0.73305 0.42323
|
||
|
95 3S -0.16039 0.48318 0.27896 1.46033 0.84312
|
||
|
96 4PX -0.00950 -0.00234 -0.00070 0.00426 0.00359
|
||
|
97 4PY -0.00548 -0.00070 -0.00154 0.00359 0.00011
|
||
|
98 4PZ -0.00063 -0.00074 -0.00043 -0.02065 -0.01192
|
||
|
99 5PX -0.05881 0.13844 0.08407 0.43353 0.22057
|
||
|
100 5PY -0.03395 0.08407 0.04136 0.22057 0.17884
|
||
|
101 5PZ -0.10541 -0.01622 -0.00937 0.44059 0.25438
|
||
|
102 6D 0 0.00430 -0.00720 -0.00416 -0.00192 -0.00111
|
||
|
103 6D+1 -0.00560 0.00031 -0.00296 0.02207 0.01212
|
||
|
104 6D-1 -0.00323 -0.00296 0.00373 0.01212 0.00808
|
||
|
105 6D+2 -0.00449 0.00312 0.00807 0.01482 0.00940
|
||
|
106 6D-2 -0.00778 0.01167 0.00312 0.02651 0.01482
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.61114 0.63840 0.63840 0.68806 0.68806
|
||
|
1 1 C 1S 0.14993 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.27557 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.14382 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 6.37305 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.25031 0.00000 -0.03933 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.25031 0.00000 -0.03933
|
||
|
7 5PZ 0.13141 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.30288 0.00000 -0.14807 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.30288 0.00000 -0.14807
|
||
|
10 6PZ -0.27468 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 2.43456 0.00000 -0.38413 0.00000
|
||
|
12 7PY 0.00000 0.00000 2.43456 0.00000 -0.38413
|
||
|
13 7PZ -0.95296 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.03145 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.01022 0.00000 0.00020 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.01022 0.00000 0.00020
|
||
|
17 8D+2 0.00000 0.00000 -0.03134 0.00000 -0.01756
|
||
|
18 8D-2 0.00000 -0.03134 0.00000 -0.01756 0.00000
|
||
|
19 9D 0 -0.45646 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.33015 0.00000 0.19063 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.33015 0.00000 0.19063
|
||
|
22 9D+2 0.00000 0.00000 -0.63916 0.00000 0.26127
|
||
|
23 9D-2 0.00000 -0.63916 0.00000 0.26127 0.00000
|
||
|
24 10F 0 0.05768 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.01210 0.00000 0.00335 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.01210 0.00000 0.00335
|
||
|
27 10F+2 0.00000 0.00000 0.03154 0.00000 -0.02068
|
||
|
28 10F-2 0.00000 0.03154 0.00000 -0.02068 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.08242 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00131 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.01750 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.05340 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00308 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S -0.25510 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00811 0.00000 0.01452 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00811 0.00000 0.01452
|
||
|
38 6PZ 0.01480 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.03857 0.00000 -0.11779 0.00000
|
||
|
40 7PY 0.00000 0.00000 -0.03857 0.00000 -0.11779
|
||
|
41 7PZ -0.07961 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 -0.00721 0.00000 -0.00628 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.00721 0.00000 -0.00628
|
||
|
44 8PZ -0.01887 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.21994 0.00000 0.17520 0.00000
|
||
|
46 9PY 0.00000 0.00000 -0.21994 0.00000 0.17520
|
||
|
47 9PZ 0.33902 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00203 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 -0.05767 0.00000 -0.05436 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.05767 0.00000 -0.05436
|
||
|
51 10D+2 0.00000 0.00000 -0.04600 0.00000 0.15096
|
||
|
52 10D-2 0.00000 -0.04600 0.00000 0.15096 0.00000
|
||
|
53 11D 0 -0.04724 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 -0.20492 0.00000 -0.24412 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.20492 0.00000 -0.24412
|
||
|
56 11D+2 0.00000 0.00000 -0.27067 0.00000 0.77547
|
||
|
57 11D-2 0.00000 -0.27067 0.00000 0.77547 0.00000
|
||
|
58 12F 0 0.00327 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.00557 0.00000 -0.00293 0.00000
|
||
|
60 12F-1 0.00000 0.00000 -0.00557 0.00000 -0.00293
|
||
|
61 12F+2 0.00000 0.00000 0.00795 0.00000 -0.00043
|
||
|
62 12F-2 0.00000 0.00795 0.00000 -0.00043 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00027 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.08785 0.00000 0.07131 0.00000 0.02638
|
||
|
66 2S -0.79494 0.00000 -0.81188 0.00000 0.51097
|
||
|
67 3S -1.54685 0.00000 -2.25519 0.00000 0.10321
|
||
|
68 4PX 0.00000 0.02534 0.00000 0.01043 0.00000
|
||
|
69 4PY -0.00236 0.00000 -0.00662 0.00000 -0.01797
|
||
|
70 4PZ -0.00461 0.00000 -0.01557 0.00000 0.00153
|
||
|
71 5PX 0.00000 -0.31225 0.00000 -0.24461 0.00000
|
||
|
72 5PY 0.73622 0.00000 0.76641 0.00000 0.02405
|
||
|
73 5PZ -0.16503 0.00000 -0.03650 0.00000 0.04308
|
||
|
74 6D 0 0.02212 0.00000 0.01967 0.00000 0.00109
|
||
|
75 6D+1 0.00000 0.00948 0.00000 -0.00177 0.00000
|
||
|
76 6D-1 0.02163 0.00000 0.01819 0.00000 0.00369
|
||
|
77 6D+2 0.03388 0.00000 0.03231 0.00000 -0.00447
|
||
|
78 6D-2 0.00000 0.01068 0.00000 0.01674 0.00000
|
||
|
79 4 H 1S 0.08785 0.06176 -0.03566 0.02284 -0.01319
|
||
|
80 2S -0.79494 -0.70311 0.40594 0.44251 -0.25548
|
||
|
81 3S -1.54685 -1.95305 1.12760 0.08939 -0.05161
|
||
|
82 4PX -0.00204 0.00137 0.01384 -0.01087 0.01230
|
||
|
83 4PY 0.00118 0.01384 0.01735 0.01230 0.00333
|
||
|
84 4PZ -0.00461 -0.01348 0.00778 0.00133 -0.00077
|
||
|
85 5PX 0.63759 0.49675 -0.46707 -0.04312 -0.11633
|
||
|
86 5PY -0.36811 -0.46707 -0.04258 -0.11633 -0.17745
|
||
|
87 5PZ -0.16503 -0.03161 0.01825 0.03731 -0.02154
|
||
|
88 6D 0 0.02212 0.01704 -0.00984 0.00094 -0.00055
|
||
|
89 6D+1 0.01873 0.01601 -0.00377 0.00233 -0.00237
|
||
|
90 6D-1 -0.01082 -0.00377 0.01166 -0.00237 -0.00041
|
||
|
91 6D+2 -0.01694 -0.00937 0.01608 0.00918 0.01144
|
||
|
92 6D-2 0.02934 0.02690 -0.00937 0.00083 0.00918
|
||
|
93 5 H 1S 0.08785 -0.06176 -0.03566 -0.02284 -0.01319
|
||
|
94 2S -0.79494 0.70311 0.40594 -0.44251 -0.25548
|
||
|
95 3S -1.54685 1.95305 1.12760 -0.08939 -0.05161
|
||
|
96 4PX 0.00204 0.00137 -0.01384 -0.01087 -0.01230
|
||
|
97 4PY 0.00118 -0.01384 0.01735 -0.01230 0.00333
|
||
|
98 4PZ -0.00461 0.01348 0.00778 -0.00133 -0.00077
|
||
|
99 5PX -0.63759 0.49675 0.46707 -0.04312 0.11633
|
||
|
100 5PY -0.36811 0.46707 -0.04258 0.11633 -0.17745
|
||
|
101 5PZ -0.16503 0.03161 0.01825 -0.03731 -0.02154
|
||
|
102 6D 0 0.02212 -0.01704 -0.00984 -0.00094 -0.00055
|
||
|
103 6D+1 -0.01873 0.01601 0.00377 0.00233 0.00237
|
||
|
104 6D-1 -0.01082 0.00377 0.01166 0.00237 -0.00041
|
||
|
105 6D+2 -0.01694 0.00937 0.01608 -0.00918 0.01144
|
||
|
106 6D-2 -0.02934 0.02690 0.00937 0.00083 -0.00918
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 0.68882 0.87193 0.96412 0.96412 1.03990
|
||
|
1 1 C 1S -0.01894 0.03591 0.00000 0.00000 0.00000
|
||
|
2 2S 0.06389 -0.23638 0.00000 0.00000 0.00000
|
||
|
3 3S -0.07012 -0.18188 0.00000 0.00000 0.00000
|
||
|
4 4S 4.55567 5.25940 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.06134 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.06134 0.00000
|
||
|
7 5PZ 0.08411 -0.13810 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.32839 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.32839 0.00000
|
||
|
10 6PZ -0.41939 -0.77628 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.88278 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.88278 0.00000
|
||
|
13 7PZ -1.10293 1.38876 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.01244 -0.02157 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00169 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00169 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.01084 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.01084 0.00000 0.00000
|
||
|
19 9D 0 -0.50507 0.07685 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.11298 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.11298 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.18825 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.18825 0.00000 0.00000
|
||
|
24 10F 0 0.03970 0.07860 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.01759 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.01759 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.03544 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.03544 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.08844
|
||
|
30 10F-3 -0.09411 -0.07075 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.05075 0.05401 0.00000 0.00000 0.00000
|
||
|
32 2S -0.06383 0.17006 0.00000 0.00000 0.00000
|
||
|
33 3S -0.89245 1.15401 0.00000 0.00000 0.00000
|
||
|
34 4S -0.04587 0.09146 0.00000 0.00000 0.00000
|
||
|
35 5S 1.06801 -3.19894 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 -0.00850 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.00850 0.00000
|
||
|
38 6PZ -0.08268 0.01350 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.27787 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.27787 0.00000
|
||
|
41 7PZ 0.38254 0.46558 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 -0.02160 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 -0.02160 0.00000
|
||
|
44 8PZ 0.08021 -0.09729 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 -0.65541 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 -0.65541 0.00000
|
||
|
47 9PZ -0.55468 0.81981 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.05372 0.15294 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.16709 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.16709 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.03962 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.03962 0.00000 0.00000
|
||
|
53 11D 0 -0.14637 0.36154 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.62336 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.62336 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.12619 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.12619 0.00000 0.00000
|
||
|
58 12F 0 -0.01643 0.05547 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.02991 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.02991 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.01891 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.01891 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 -0.01234
|
||
|
64 12F-3 0.00501 0.00596 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S -0.03123 -0.02312 0.00000 0.00473 0.00000
|
||
|
66 2S -1.52650 -1.20926 0.00000 -0.75606 0.00000
|
||
|
67 3S -0.77005 -0.34933 0.00000 -0.16940 0.00000
|
||
|
68 4PX 0.00000 0.00000 0.01324 0.00000 -0.05093
|
||
|
69 4PY 0.02951 0.02242 0.00000 -0.00907 0.00000
|
||
|
70 4PZ -0.01467 0.00033 0.00000 -0.04597 0.00000
|
||
|
71 5PX 0.00000 0.00000 -0.13650 0.00000 0.78930
|
||
|
72 5PY 0.25579 0.30478 0.00000 0.36865 0.00000
|
||
|
73 5PZ -0.05439 -0.17997 0.00000 0.65757 0.00000
|
||
|
74 6D 0 0.01769 0.01211 0.00000 0.00698 0.00000
|
||
|
75 6D+1 0.00000 0.00000 0.01046 0.00000 0.01886
|
||
|
76 6D-1 0.02080 0.01769 0.00000 -0.00709 0.00000
|
||
|
77 6D+2 0.02359 0.03382 0.00000 0.01799 0.00000
|
||
|
78 6D-2 0.00000 0.00000 0.00457 0.00000 -0.01537
|
||
|
79 4 H 1S -0.03123 -0.02312 0.00409 -0.00236 0.00000
|
||
|
80 2S -1.52650 -1.20926 -0.65477 0.37803 0.00000
|
||
|
81 3S -0.77005 -0.34933 -0.14671 0.08470 0.00000
|
||
|
82 4PX 0.02555 0.01942 -0.00349 0.00966 0.02546
|
||
|
83 4PY -0.01475 -0.01121 0.00966 0.00766 0.04410
|
||
|
84 4PZ -0.01467 0.00033 -0.03981 0.02299 0.00000
|
||
|
85 5PX 0.22152 0.26395 0.24236 -0.21874 -0.39465
|
||
|
86 5PY -0.12790 -0.15239 -0.21874 -0.01021 -0.68356
|
||
|
87 5PZ -0.05439 -0.17997 0.56947 -0.32878 0.00000
|
||
|
88 6D 0 0.01769 0.01211 0.00604 -0.00349 0.00000
|
||
|
89 6D+1 0.01801 0.01532 -0.00270 0.00760 -0.00943
|
||
|
90 6D-1 -0.01040 -0.00884 0.00760 0.00607 -0.01633
|
||
|
91 6D+2 -0.01180 -0.01691 -0.00581 0.00793 0.01331
|
||
|
92 6D-2 0.02043 0.02929 0.01463 -0.00581 0.00769
|
||
|
93 5 H 1S -0.03123 -0.02312 -0.00409 -0.00236 0.00000
|
||
|
94 2S -1.52650 -1.20926 0.65477 0.37803 0.00000
|
||
|
95 3S -0.77005 -0.34933 0.14671 0.08470 0.00000
|
||
|
96 4PX -0.02555 -0.01942 -0.00349 -0.00966 0.02546
|
||
|
97 4PY -0.01475 -0.01121 -0.00966 0.00766 -0.04410
|
||
|
98 4PZ -0.01467 0.00033 0.03981 0.02299 0.00000
|
||
|
99 5PX -0.22152 -0.26395 0.24236 0.21874 -0.39465
|
||
|
100 5PY -0.12790 -0.15239 0.21874 -0.01021 0.68356
|
||
|
101 5PZ -0.05439 -0.17997 -0.56947 -0.32878 0.00000
|
||
|
102 6D 0 0.01769 0.01211 -0.00604 -0.00349 0.00000
|
||
|
103 6D+1 -0.01801 -0.01532 -0.00270 -0.00760 -0.00943
|
||
|
104 6D-1 -0.01040 -0.00884 -0.00760 0.00607 0.01633
|
||
|
105 6D+2 -0.01180 -0.01691 0.00581 0.00793 -0.01331
|
||
|
106 6D-2 -0.02043 -0.02929 0.01463 0.00581 0.00769
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 1.14406 1.15459 1.15459 1.24606 1.27863
|
||
|
1 1 C 1S -0.01681 0.00000 0.00000 0.02892 0.00000
|
||
|
2 2S 0.08868 0.00000 0.00000 -0.02445 0.00000
|
||
|
3 3S -0.05344 0.00000 0.00000 0.05010 0.00000
|
||
|
4 4S 2.50299 0.00000 0.00000 -2.40931 0.00000
|
||
|
5 5PX 0.00000 -0.13003 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.13003 0.00000 0.09805
|
||
|
7 5PZ -0.05391 0.00000 0.00000 -0.25114 0.00000
|
||
|
8 6PX 0.00000 -1.49182 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -1.49182 0.00000 -0.27350
|
||
|
10 6PZ 0.13899 0.00000 0.00000 -0.85798 0.00000
|
||
|
11 7PX 0.00000 -2.34045 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -2.34045 0.00000 1.42230
|
||
|
13 7PZ -0.12809 0.00000 0.00000 -2.49285 0.00000
|
||
|
14 8D 0 0.00364 0.00000 0.00000 0.00349 0.00000
|
||
|
15 8D+1 0.00000 0.00416 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00416 0.00000 -0.00459
|
||
|
17 8D+2 0.00000 0.00000 0.02458 0.00000 -0.01097
|
||
|
18 8D-2 0.00000 0.02458 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.96022 0.00000 0.00000 -0.18595 0.00000
|
||
|
20 9D+1 0.00000 0.93093 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.93093 0.00000 1.00349
|
||
|
22 9D+2 0.00000 0.00000 1.65723 0.00000 1.07101
|
||
|
23 9D-2 0.00000 1.65723 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.02230 0.00000 0.00000 -0.02856 0.00000
|
||
|
25 10F+1 0.00000 0.04844 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.04844 0.00000 -0.03101
|
||
|
27 10F+2 0.00000 0.00000 -0.08543 0.00000 -0.09783
|
||
|
28 10F-2 0.00000 -0.08543 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.05388 0.00000 0.00000 0.01913 0.00000
|
||
|
31 2 Cl 1S 0.07468 0.00000 0.00000 -0.03622 0.00000
|
||
|
32 2S 0.20438 0.00000 0.00000 -0.19871 0.00000
|
||
|
33 3S 1.54856 0.00000 0.00000 -0.95399 0.00000
|
||
|
34 4S 0.08237 0.00000 0.00000 -0.13176 0.00000
|
||
|
35 5S -2.09899 0.00000 0.00000 3.60195 0.00000
|
||
|
36 6PX 0.00000 0.00705 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00705 0.00000 0.03801
|
||
|
38 6PZ -0.00056 0.00000 0.00000 0.06261 0.00000
|
||
|
39 7PX 0.00000 -0.07467 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 -0.07467 0.00000 -0.12295
|
||
|
41 7PZ -0.73298 0.00000 0.00000 -0.63126 0.00000
|
||
|
42 8PX 0.00000 -0.00451 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.00451 0.00000 -0.05211
|
||
|
44 8PZ 0.07919 0.00000 0.00000 -0.01871 0.00000
|
||
|
45 9PX 0.00000 0.37741 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.37741 0.00000 -0.40818
|
||
|
47 9PZ 1.27954 0.00000 0.00000 -1.27348 0.00000
|
||
|
48 10D 0 -0.16233 0.00000 0.00000 0.01413 0.00000
|
||
|
49 10D+1 0.00000 -0.01547 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.01547 0.00000 0.06479
|
||
|
51 10D+2 0.00000 0.00000 -0.02159 0.00000 -0.07417
|
||
|
52 10D-2 0.00000 -0.02159 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.31574 0.00000 0.00000 0.73554 0.00000
|
||
|
54 11D+1 0.00000 -0.01274 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.01274 0.00000 0.58816
|
||
|
56 11D+2 0.00000 0.00000 -0.15851 0.00000 -0.17761
|
||
|
57 11D-2 0.00000 -0.15851 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.02496 0.00000 0.00000 0.01048 0.00000
|
||
|
59 12F+1 0.00000 0.00631 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00631 0.00000 0.01500
|
||
|
61 12F+2 0.00000 0.00000 -0.02589 0.00000 -0.05249
|
||
|
62 12F-2 0.00000 -0.02589 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00561 0.00000 0.00000 -0.02108 0.00000
|
||
|
65 3 H 1S 0.01295 0.00000 -0.07116 0.03739 -0.02361
|
||
|
66 2S -0.85169 0.00000 3.22138 0.04915 0.86324
|
||
|
67 3S -0.03771 0.00000 0.49241 -0.07887 -0.86740
|
||
|
68 4PX 0.00000 -0.03281 0.00000 0.00000 0.00000
|
||
|
69 4PY 0.02485 0.00000 -0.07859 -0.02184 -0.03588
|
||
|
70 4PZ -0.01546 0.00000 0.00024 -0.06420 0.05749
|
||
|
71 5PX 0.00000 0.35223 0.00000 0.00000 0.00000
|
||
|
72 5PY -0.05022 0.00000 -0.26510 0.18081 -0.42036
|
||
|
73 5PZ 0.06596 0.00000 0.36131 0.89194 -0.59487
|
||
|
74 6D 0 -0.02351 0.00000 -0.02106 0.01575 -0.01665
|
||
|
75 6D+1 0.00000 -0.00885 0.00000 0.00000 0.00000
|
||
|
76 6D-1 0.01687 0.00000 -0.02230 -0.01019 0.01807
|
||
|
77 6D+2 0.00218 0.00000 -0.03848 -0.00932 -0.02520
|
||
|
78 6D-2 0.00000 0.02476 0.00000 0.00000 0.00000
|
||
|
79 4 H 1S 0.01295 -0.06163 0.03558 0.03739 0.01180
|
||
|
80 2S -0.85169 2.78980 -1.61069 0.04915 -0.43162
|
||
|
81 3S -0.03771 0.42644 -0.24621 -0.07887 0.43370
|
||
|
82 4PX 0.02152 -0.06714 0.01982 -0.01891 0.04232
|
||
|
83 4PY -0.01242 0.01982 -0.04426 0.01092 0.03742
|
||
|
84 4PZ -0.01546 0.00021 -0.00012 -0.06420 -0.02875
|
||
|
85 5PX -0.04349 -0.11077 0.26731 0.15659 -0.29300
|
||
|
86 5PY 0.02511 0.26731 0.19790 -0.09041 -0.92786
|
||
|
87 5PZ 0.06596 0.31291 -0.18066 0.89194 0.29744
|
||
|
88 6D 0 -0.02351 -0.01824 0.01053 0.01575 0.00832
|
||
|
89 6D+1 0.01461 -0.01894 0.00582 -0.00882 -0.00779
|
||
|
90 6D-1 -0.00843 0.00582 -0.01221 0.00509 0.00459
|
||
|
91 6D+2 -0.00109 0.02738 0.00895 0.00466 0.02505
|
||
|
92 6D-2 0.00189 -0.02267 0.02738 -0.00807 0.02901
|
||
|
93 5 H 1S 0.01295 0.06163 0.03558 0.03739 0.01180
|
||
|
94 2S -0.85169 -2.78980 -1.61069 0.04915 -0.43162
|
||
|
95 3S -0.03771 -0.42644 -0.24621 -0.07887 0.43370
|
||
|
96 4PX -0.02152 -0.06714 -0.01982 0.01891 -0.04232
|
||
|
97 4PY -0.01242 -0.01982 -0.04426 0.01092 0.03742
|
||
|
98 4PZ -0.01546 -0.00021 -0.00012 -0.06420 -0.02875
|
||
|
99 5PX 0.04349 -0.11077 -0.26731 -0.15659 0.29300
|
||
|
100 5PY 0.02511 -0.26731 0.19790 -0.09041 -0.92786
|
||
|
101 5PZ 0.06596 -0.31291 -0.18066 0.89194 0.29744
|
||
|
102 6D 0 -0.02351 0.01824 0.01053 0.01575 0.00832
|
||
|
103 6D+1 -0.01461 -0.01894 -0.00582 0.00882 0.00779
|
||
|
104 6D-1 -0.00843 -0.00582 -0.01221 0.00509 0.00459
|
||
|
105 6D+2 -0.00109 -0.02738 0.00895 0.00466 0.02505
|
||
|
106 6D-2 -0.00189 -0.02267 -0.02738 0.00807 -0.02901
|
||
|
41 42 43 44 45
|
||
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.27863 1.33061 1.49685 1.49685 1.53893
|
||
|
1 1 C 1S 0.00000 0.04919 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.05099 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.02105 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -3.16624 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.09805 0.00000 -0.22141 0.00000 -0.15489
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.22141 0.00000
|
||
|
7 5PZ 0.00000 -0.10623 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.27350 0.00000 -4.53260 0.00000 -1.86815
|
||
|
9 6PY 0.00000 0.00000 0.00000 -4.53260 0.00000
|
||
|
10 6PZ 0.00000 -0.21030 0.00000 0.00000 0.00000
|
||
|
11 7PX 1.42230 0.00000 -1.96756 0.00000 -1.26963
|
||
|
12 7PY 0.00000 0.00000 0.00000 -1.96756 0.00000
|
||
|
13 7PZ 0.00000 -0.87522 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.08985 0.00000 0.00000 0.00000
|
||
|
15 8D+1 -0.00459 0.00000 0.05125 0.00000 0.02745
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.05125 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.07945 0.00000
|
||
|
18 8D-2 -0.01097 0.00000 0.07945 0.00000 0.03520
|
||
|
19 9D 0 0.00000 -1.97604 0.00000 0.00000 0.00000
|
||
|
20 9D+1 1.00349 0.00000 0.63523 0.00000 2.04192
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.63523 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 2.61439 0.00000
|
||
|
23 9D-2 1.07101 0.00000 2.61439 0.00000 -0.88895
|
||
|
24 10F 0 0.00000 -0.08009 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.03101 0.00000 0.08086 0.00000 -0.01771
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.08086 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.13149 0.00000
|
||
|
28 10F-2 -0.09783 0.00000 -0.13149 0.00000 -0.03867
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.07258 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 -0.03185 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.12775 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.78007 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.21476 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 3.38676 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.03801 0.00000 -0.01201 0.00000 0.06130
|
||
|
37 6PY 0.00000 0.00000 0.00000 -0.01201 0.00000
|
||
|
38 6PZ 0.00000 0.04199 0.00000 0.00000 0.00000
|
||
|
39 7PX -0.12295 0.00000 0.13388 0.00000 -0.18128
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.13388 0.00000
|
||
|
41 7PZ 0.00000 -0.86547 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.05211 0.00000 0.00255 0.00000 -0.10454
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00255 0.00000
|
||
|
44 8PZ 0.00000 0.02306 0.00000 0.00000 0.00000
|
||
|
45 9PX -0.40818 0.00000 0.06568 0.00000 -0.01562
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.06568 0.00000
|
||
|
47 9PZ 0.00000 -1.53367 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.07879 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.06479 0.00000 0.07258 0.00000 -0.02153
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.07258 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.04452 0.00000
|
||
|
52 10D-2 -0.07417 0.00000 0.04452 0.00000 0.03080
|
||
|
53 11D 0 0.00000 1.11681 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.58816 0.00000 -0.15813 0.00000 0.48804
|
||
|
55 11D-1 0.00000 0.00000 0.00000 -0.15813 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 -0.09569 0.00000
|
||
|
57 11D-2 -0.17761 0.00000 -0.09569 0.00000 0.10309
|
||
|
58 12F 0 0.00000 -0.06068 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.01500 0.00000 -0.01320 0.00000 0.07222
|
||
|
60 12F-1 0.00000 0.00000 0.00000 -0.01320 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 -0.00693 0.00000
|
||
|
62 12F-2 -0.05249 0.00000 -0.00693 0.00000 0.05842
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.01920 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.02628 0.00000 0.02208 0.00000
|
||
|
66 2S 0.00000 -0.03909 0.00000 5.44512 0.00000
|
||
|
67 3S 0.00000 0.21456 0.00000 1.52817 0.00000
|
||
|
68 4PX 0.06185 0.00000 0.02328 0.00000 -0.08997
|
||
|
69 4PY 0.00000 0.04047 0.00000 0.02854 0.00000
|
||
|
70 4PZ 0.00000 0.01779 0.00000 -0.04408 0.00000
|
||
|
71 5PX -1.09703 0.00000 -0.53578 0.00000 1.35531
|
||
|
72 5PY 0.00000 -0.36581 0.00000 -3.10050 0.00000
|
||
|
73 5PZ 0.00000 -0.65344 0.00000 1.46916 0.00000
|
||
|
74 6D 0 0.00000 -0.03333 0.00000 -0.04350 0.00000
|
||
|
75 6D+1 0.00009 0.00000 -0.02287 0.00000 0.00449
|
||
|
76 6D-1 0.00000 0.03282 0.00000 -0.10874 0.00000
|
||
|
77 6D+2 0.00000 -0.02129 0.00000 -0.13579 0.00000
|
||
|
78 6D-2 0.04180 0.00000 0.01185 0.00000 -0.06330
|
||
|
79 4 H 1S -0.02044 0.02628 0.01912 -0.01104 0.00434
|
||
|
80 2S 0.74759 -0.03909 4.71561 -2.72256 1.58785
|
||
|
81 3S -0.75119 0.21456 1.32343 -0.76409 0.80769
|
||
|
82 4PX -0.01144 0.03505 0.02723 -0.00228 0.02007
|
||
|
83 4PY 0.04232 -0.02024 -0.00228 0.02459 -0.06353
|
||
|
84 4PZ 0.04979 0.01779 -0.03818 0.02204 0.04404
|
||
|
85 5PX -0.58953 -0.31680 -2.45932 1.11055 -0.78101
|
||
|
86 5PY -0.29300 0.18291 1.11055 -1.17696 1.23340
|
||
|
87 5PZ -0.51517 -0.65344 1.27233 -0.73458 -0.47992
|
||
|
88 6D 0 -0.01442 -0.03333 -0.03767 0.02175 -0.03780
|
||
|
89 6D+1 0.01358 0.02843 -0.08727 0.03718 0.00944
|
||
|
90 6D-1 -0.00779 -0.01641 0.03718 -0.04434 -0.00286
|
||
|
91 6D+2 0.02901 0.01064 0.06393 -0.02506 0.00214
|
||
|
92 6D-2 -0.00845 -0.01843 -0.09888 0.06393 -0.06700
|
||
|
93 5 H 1S 0.02044 0.02628 -0.01912 -0.01104 -0.00434
|
||
|
94 2S -0.74759 -0.03909 -4.71561 -2.72256 -1.58785
|
||
|
95 3S 0.75119 0.21456 -1.32343 -0.76409 -0.80769
|
||
|
96 4PX -0.01144 -0.03505 0.02723 0.00228 0.02007
|
||
|
97 4PY -0.04232 -0.02024 0.00228 0.02459 0.06353
|
||
|
98 4PZ -0.04979 0.01779 0.03818 0.02204 -0.04404
|
||
|
99 5PX -0.58953 0.31680 -2.45932 -1.11055 -0.78101
|
||
|
100 5PY 0.29300 0.18291 -1.11055 -1.17696 -1.23340
|
||
|
101 5PZ 0.51517 -0.65344 -1.27233 -0.73458 0.47992
|
||
|
102 6D 0 0.01442 -0.03333 0.03767 0.02175 0.03780
|
||
|
103 6D+1 0.01358 -0.02843 -0.08727 -0.03718 0.00944
|
||
|
104 6D-1 0.00779 -0.01641 -0.03718 -0.04434 0.00286
|
||
|
105 6D+2 -0.02901 0.01064 -0.06393 -0.02506 -0.00214
|
||
|
106 6D-2 -0.00845 0.01843 -0.09888 -0.06393 -0.06700
|
||
|
46 47 48 49 50
|
||
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 1.53893 1.76151 2.23512 2.23512 2.24701
|
||
|
1 1 C 1S 0.00000 -0.06787 0.00000 0.00000 0.01690
|
||
|
2 2S 0.00000 1.57399 0.00000 0.00000 0.08501
|
||
|
3 3S 0.00000 0.85231 0.00000 0.00000 -0.06217
|
||
|
4 4S 0.00000 3.14064 0.00000 0.00000 1.65260
|
||
|
5 5PX 0.00000 0.00000 -0.05038 0.00000 0.00000
|
||
|
6 5PY -0.15489 0.00000 0.00000 -0.05038 0.00000
|
||
|
7 5PZ 0.00000 -0.27540 0.00000 0.00000 -0.18140
|
||
|
8 6PX 0.00000 0.00000 -0.73007 0.00000 0.00000
|
||
|
9 6PY -1.86815 0.00000 0.00000 -0.73007 0.00000
|
||
|
10 6PZ 0.00000 -0.83254 0.00000 0.00000 0.38867
|
||
|
11 7PX 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
12 7PY -1.26963 0.00000 0.00000 -0.00092 0.00000
|
||
|
13 7PZ 0.00000 -0.86185 0.00000 0.00000 0.02247
|
||
|
14 8D 0 0.00000 0.08093 0.00000 0.00000 0.15341
|
||
|
15 8D+1 0.00000 0.00000 0.10744 0.00000 0.00000
|
||
|
16 8D-1 0.02745 0.00000 0.00000 0.10744 0.00000
|
||
|
17 8D+2 0.03520 0.00000 0.00000 0.20295 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.20295 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.93055 0.00000 0.00000 0.00449
|
||
|
20 9D+1 0.00000 0.00000 -0.11917 0.00000 0.00000
|
||
|
21 9D-1 2.04192 0.00000 0.00000 -0.11917 0.00000
|
||
|
22 9D+2 -0.88895 0.00000 0.00000 0.41317 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.41317 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.10954 0.00000 0.00000 0.23717
|
||
|
25 10F+1 0.00000 0.00000 0.18498 0.00000 0.00000
|
||
|
26 10F-1 -0.01771 0.00000 0.00000 0.18498 0.00000
|
||
|
27 10F+2 -0.03867 0.00000 0.00000 -0.23201 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.23201 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.12587 0.00000 0.00000 0.02716
|
||
|
31 2 Cl 1S 0.00000 -0.00416 0.00000 0.00000 0.00860
|
||
|
32 2S 0.00000 0.01146 0.00000 0.00000 0.00880
|
||
|
33 3S 0.00000 -0.07545 0.00000 0.00000 0.20031
|
||
|
34 4S 0.00000 -0.10590 0.00000 0.00000 0.13781
|
||
|
35 5S 0.00000 0.76061 0.00000 0.00000 -0.90182
|
||
|
36 6PX 0.00000 0.00000 0.04797 0.00000 0.00000
|
||
|
37 6PY 0.06130 0.00000 0.00000 0.04797 0.00000
|
||
|
38 6PZ 0.00000 -0.01666 0.00000 0.00000 0.01673
|
||
|
39 7PX 0.00000 0.00000 0.13555 0.00000 0.00000
|
||
|
40 7PY -0.18128 0.00000 0.00000 0.13555 0.00000
|
||
|
41 7PZ 0.00000 -0.37325 0.00000 0.00000 0.26918
|
||
|
42 8PX 0.00000 0.00000 -0.13791 0.00000 0.00000
|
||
|
43 8PY -0.10454 0.00000 0.00000 -0.13791 0.00000
|
||
|
44 8PZ 0.00000 0.08595 0.00000 0.00000 -0.11176
|
||
|
45 9PX 0.00000 0.00000 0.01698 0.00000 0.00000
|
||
|
46 9PY -0.01562 0.00000 0.00000 0.01698 0.00000
|
||
|
47 9PZ 0.00000 -0.26933 0.00000 0.00000 0.50975
|
||
|
48 10D 0 0.00000 -0.10147 0.00000 0.00000 0.93539
|
||
|
49 10D+1 0.00000 0.00000 0.00186 0.00000 0.00000
|
||
|
50 10D-1 -0.02153 0.00000 0.00000 0.00186 0.00000
|
||
|
51 10D+2 0.03080 0.00000 0.00000 0.85887 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.85887 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.33317 0.00000 0.00000 -1.02331
|
||
|
54 11D+1 0.00000 0.00000 -0.01323 0.00000 0.00000
|
||
|
55 11D-1 0.48804 0.00000 0.00000 -0.01323 0.00000
|
||
|
56 11D+2 0.10309 0.00000 0.00000 -0.58960 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.58960 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.06555 0.00000 0.00000 -0.48710
|
||
|
59 12F+1 0.00000 0.00000 0.21804 0.00000 0.00000
|
||
|
60 12F-1 0.07222 0.00000 0.00000 0.21804 0.00000
|
||
|
61 12F+2 0.05842 0.00000 0.00000 0.21545 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.21545 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.03778 0.00000 0.00000 0.01728
|
||
|
65 3 H 1S 0.00501 -0.17491 0.00000 -0.54082 -0.04255
|
||
|
66 2S 1.83349 -1.28717 0.00000 1.53243 -0.18548
|
||
|
67 3S 0.93264 -0.82582 0.00000 -0.44287 -0.20793
|
||
|
68 4PX 0.00000 0.00000 0.03775 0.00000 0.00000
|
||
|
69 4PY 0.05675 -0.14223 0.00000 -0.02887 0.01832
|
||
|
70 4PZ 0.05085 0.04156 0.00000 -0.02052 -0.00859
|
||
|
71 5PX 0.00000 0.00000 -0.24357 0.00000 0.00000
|
||
|
72 5PY -1.49311 1.14346 0.00000 -0.41635 0.05916
|
||
|
73 5PZ -0.55416 -0.46177 0.00000 0.23494 0.07213
|
||
|
74 6D 0 -0.04365 -0.02204 0.00000 0.00560 -0.04407
|
||
|
75 6D+1 0.00000 0.00000 -0.04919 0.00000 0.00000
|
||
|
76 6D-1 0.01109 -0.01513 0.00000 -0.03871 0.00982
|
||
|
77 6D+2 -0.06824 -0.03993 0.00000 -0.05368 0.01521
|
||
|
78 6D-2 0.00000 0.00000 -0.05479 0.00000 0.00000
|
||
|
79 4 H 1S -0.00250 -0.17491 -0.46837 0.27041 -0.04255
|
||
|
80 2S -0.91674 -1.28717 1.32712 -0.76621 -0.18548
|
||
|
81 3S -0.46632 -0.82582 -0.38354 0.22144 -0.20793
|
||
|
82 4PX -0.06353 -0.12318 -0.01221 0.02885 0.01586
|
||
|
83 4PY -0.05329 0.07112 0.02885 0.02110 -0.00916
|
||
|
84 4PZ -0.02543 0.04156 -0.01777 0.01026 -0.00859
|
||
|
85 5PX 1.23340 0.99027 -0.37316 0.07481 0.05123
|
||
|
86 5PY 0.64320 -0.57173 0.07481 -0.28677 -0.02958
|
||
|
87 5PZ 0.27708 -0.46177 0.20346 -0.11747 0.07213
|
||
|
88 6D 0 0.02183 -0.02204 0.00485 -0.00280 -0.04407
|
||
|
89 6D+1 -0.00286 -0.01311 -0.04133 -0.00454 0.00851
|
||
|
90 6D-1 0.00614 0.00757 -0.00454 -0.04657 -0.00491
|
||
|
91 6D+2 -0.06453 0.01996 -0.00048 -0.05451 -0.00761
|
||
|
92 6D-2 0.00214 -0.03458 -0.05396 -0.00048 0.01318
|
||
|
93 5 H 1S -0.00250 -0.17491 0.46837 0.27041 -0.04255
|
||
|
94 2S -0.91674 -1.28717 -1.32712 -0.76621 -0.18548
|
||
|
95 3S -0.46632 -0.82582 0.38354 0.22144 -0.20793
|
||
|
96 4PX 0.06353 0.12318 -0.01221 -0.02885 -0.01586
|
||
|
97 4PY -0.05329 0.07112 -0.02885 0.02110 -0.00916
|
||
|
98 4PZ -0.02543 0.04156 0.01777 0.01026 -0.00859
|
||
|
99 5PX -1.23340 -0.99027 -0.37316 -0.07481 -0.05123
|
||
|
100 5PY 0.64320 -0.57173 -0.07481 -0.28677 -0.02958
|
||
|
101 5PZ 0.27708 -0.46177 -0.20346 -0.11747 0.07213
|
||
|
102 6D 0 0.02183 -0.02204 -0.00485 -0.00280 -0.04407
|
||
|
103 6D+1 0.00286 0.01311 -0.04133 0.00454 -0.00851
|
||
|
104 6D-1 0.00614 0.00757 0.00454 -0.04657 -0.00491
|
||
|
105 6D+2 -0.06453 0.01996 0.00048 -0.05451 -0.00761
|
||
|
106 6D-2 -0.00214 0.03458 -0.05396 0.00048 -0.01318
|
||
|
51 52 53 54 55
|
||
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 2.29051 2.29051 2.31290 2.31290 2.42303
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.34023
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.14134
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.35771
|
||
|
5 5PX 0.13521 0.00000 -0.04299 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.13521 0.00000 -0.04299 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.03278
|
||
|
8 6PX -0.11694 0.00000 -0.75853 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.11694 0.00000 -0.75853 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23954
|
||
|
11 7PX -0.35156 0.00000 -0.72998 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.35156 0.00000 -0.72998 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00974
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.04632
|
||
|
15 8D+1 -0.03473 0.00000 0.05260 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.03473 0.00000 0.05260 0.00000
|
||
|
17 8D+2 0.00000 -0.02530 0.00000 0.15902 0.00000
|
||
|
18 8D-2 -0.02530 0.00000 0.15902 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00277
|
||
|
20 9D+1 0.27247 0.00000 0.12493 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.27247 0.00000 0.12493 0.00000
|
||
|
22 9D+2 0.00000 -0.17899 0.00000 0.26799 0.00000
|
||
|
23 9D-2 -0.17899 0.00000 0.26799 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.06371
|
||
|
25 10F+1 -0.20184 0.00000 -0.01102 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.20184 0.00000 -0.01102 0.00000
|
||
|
27 10F+2 0.00000 0.09468 0.00000 -0.22777 0.00000
|
||
|
28 10F-2 0.09468 0.00000 -0.22777 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.14060
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00316
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.01034
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.05097
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.05626
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 -0.38487
|
||
|
36 6PX 0.03137 0.00000 0.06038 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.03137 0.00000 0.06038 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01436
|
||
|
39 7PX 0.05732 0.00000 0.16104 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.05732 0.00000 0.16104 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.02169
|
||
|
42 8PX -0.09476 0.00000 -0.17994 0.00000 0.00000
|
||
|
43 8PY 0.00000 -0.09476 0.00000 -0.17994 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.03449
|
||
|
45 9PX 0.08364 0.00000 0.12910 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.08364 0.00000 0.12910 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.18554
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.03834
|
||
|
49 10D+1 0.79410 0.00000 0.62568 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.79410 0.00000 0.62568 0.00000
|
||
|
51 10D+2 0.00000 0.55699 0.00000 -0.60702 0.00000
|
||
|
52 10D-2 0.55699 0.00000 -0.60702 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 -0.07547
|
||
|
54 11D+1 -0.62933 0.00000 -0.53649 0.00000 0.00000
|
||
|
55 11D-1 0.00000 -0.62933 0.00000 -0.53649 0.00000
|
||
|
56 11D+2 0.00000 -0.40249 0.00000 0.46343 0.00000
|
||
|
57 11D-2 -0.40249 0.00000 0.46343 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.04099
|
||
|
59 12F+1 -0.47119 0.00000 -0.16600 0.00000 0.00000
|
||
|
60 12F-1 0.00000 -0.47119 0.00000 -0.16600 0.00000
|
||
|
61 12F+2 0.00000 -0.19864 0.00000 0.53667 0.00000
|
||
|
62 12F-2 -0.19864 0.00000 0.53667 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.95793
|
||
|
65 3 H 1S 0.00000 0.11409 0.00000 -0.37254 0.18373
|
||
|
66 2S 0.00000 -0.08189 0.00000 1.45863 -0.67348
|
||
|
67 3S 0.00000 0.17276 0.00000 0.16701 -0.09555
|
||
|
68 4PX -0.00335 0.00000 0.03381 0.00000 0.00000
|
||
|
69 4PY 0.00000 0.01110 0.00000 -0.01347 0.02485
|
||
|
70 4PZ 0.00000 0.00788 0.00000 -0.01203 0.00195
|
||
|
71 5PX 0.26728 0.00000 0.00367 0.00000 0.00000
|
||
|
72 5PY 0.00000 0.01540 0.00000 -0.49338 0.20632
|
||
|
73 5PZ 0.00000 -0.24755 0.00000 0.11532 -0.03573
|
||
|
74 6D 0 0.00000 0.02081 0.00000 -0.00433 0.01461
|
||
|
75 6D+1 0.03921 0.00000 -0.01456 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00036 0.00000 -0.00516 0.01723
|
||
|
77 6D+2 0.00000 -0.01586 0.00000 -0.05702 0.00517
|
||
|
78 6D-2 0.02058 0.00000 -0.03151 0.00000 0.00000
|
||
|
79 4 H 1S 0.09881 -0.05705 -0.32263 0.18627 0.18373
|
||
|
80 2S -0.07092 0.04094 1.26321 -0.72932 -0.67348
|
||
|
81 3S 0.14962 -0.08638 0.14464 -0.08351 -0.09555
|
||
|
82 4PX 0.00749 -0.00626 -0.00165 0.02047 0.02152
|
||
|
83 4PY -0.00626 0.00026 0.02047 0.02199 -0.01243
|
||
|
84 4PZ 0.00682 -0.00394 -0.01042 0.00602 0.00195
|
||
|
85 5PX 0.07837 0.10907 -0.36911 0.21523 0.17868
|
||
|
86 5PY 0.10907 0.20431 0.21523 -0.12059 -0.10316
|
||
|
87 5PZ -0.21439 0.12378 0.09987 -0.05766 -0.03573
|
||
|
88 6D 0 0.01802 -0.01041 -0.00375 0.00216 0.01461
|
||
|
89 6D+1 0.01007 0.01682 -0.00751 -0.00407 0.01492
|
||
|
90 6D-1 0.01682 0.02950 -0.00407 -0.01221 -0.00861
|
||
|
91 6D+2 0.01578 0.01147 0.01104 -0.03789 -0.00258
|
||
|
92 6D-2 -0.00675 0.01578 -0.05064 0.01104 0.00447
|
||
|
93 5 H 1S -0.09881 -0.05705 0.32263 0.18627 0.18373
|
||
|
94 2S 0.07092 0.04094 -1.26321 -0.72932 -0.67348
|
||
|
95 3S -0.14962 -0.08638 -0.14464 -0.08351 -0.09555
|
||
|
96 4PX 0.00749 0.00626 -0.00165 -0.02047 -0.02152
|
||
|
97 4PY 0.00626 0.00026 -0.02047 0.02199 -0.01243
|
||
|
98 4PZ -0.00682 -0.00394 0.01042 0.00602 0.00195
|
||
|
99 5PX 0.07837 -0.10907 -0.36911 -0.21523 -0.17868
|
||
|
100 5PY -0.10907 0.20431 -0.21523 -0.12059 -0.10316
|
||
|
101 5PZ 0.21439 0.12378 -0.09987 -0.05766 -0.03573
|
||
|
102 6D 0 -0.01802 -0.01041 0.00375 0.00216 0.01461
|
||
|
103 6D+1 0.01007 -0.01682 -0.00751 0.00407 -0.01492
|
||
|
104 6D-1 -0.01682 0.02950 0.00407 -0.01221 -0.00861
|
||
|
105 6D+2 -0.01578 0.01147 -0.01104 -0.03789 -0.00258
|
||
|
106 6D-2 -0.00675 -0.01578 -0.05064 -0.01104 -0.00447
|
||
|
56 57 58 59 60
|
||
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 2.42705 2.50020 2.53350 2.53350 2.58279
|
||
|
1 1 C 1S 0.00000 -0.01956 0.00000 0.00000 -0.09191
|
||
|
2 2S 0.00000 0.65848 0.00000 0.00000 1.17755
|
||
|
3 3S 0.00000 0.31293 0.00000 0.00000 0.73809
|
||
|
4 4S 0.00000 3.71893 0.00000 0.00000 5.47051
|
||
|
5 5PX 0.00000 0.00000 0.17612 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.17612 0.00000
|
||
|
7 5PZ 0.00000 -0.29286 0.00000 0.00000 0.60710
|
||
|
8 6PX 0.00000 0.00000 -0.75278 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.75278 0.00000
|
||
|
10 6PZ 0.00000 0.21298 0.00000 0.00000 -1.77566
|
||
|
11 7PX 0.00000 0.00000 0.25704 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.25704 0.00000
|
||
|
13 7PZ 0.00000 0.18394 0.00000 0.00000 -0.05865
|
||
|
14 8D 0 0.00000 -0.12046 0.00000 0.00000 -0.12850
|
||
|
15 8D+1 0.00000 0.00000 -0.06576 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.06576 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00535 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.00535 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.05499 0.00000 0.00000 -0.31805
|
||
|
20 9D+1 0.00000 0.00000 0.76252 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.76252 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.42549 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.42549 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.09921 0.00000 0.00000 0.41214
|
||
|
25 10F+1 0.00000 0.00000 -0.27177 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.27177 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.02126 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.02126 0.00000 0.00000
|
||
|
29 10F+3 0.04352 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.36783 0.00000 0.00000 -0.37206
|
||
|
31 2 Cl 1S 0.00000 0.01557 0.00000 0.00000 0.00613
|
||
|
32 2S 0.00000 -0.02254 0.00000 0.00000 -0.06015
|
||
|
33 3S 0.00000 0.29043 0.00000 0.00000 0.04148
|
||
|
34 4S 0.00000 0.24011 0.00000 0.00000 0.13897
|
||
|
35 5S 0.00000 -1.55761 0.00000 0.00000 -0.78280
|
||
|
36 6PX 0.00000 0.00000 0.00576 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00576 0.00000
|
||
|
38 6PZ 0.00000 -0.34421 0.00000 0.00000 0.34197
|
||
|
39 7PX 0.00000 0.00000 0.01838 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.01838 0.00000
|
||
|
41 7PZ 0.00000 -0.81261 0.00000 0.00000 1.10642
|
||
|
42 8PX 0.00000 0.00000 -0.01824 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 -0.01824 0.00000
|
||
|
44 8PZ 0.00000 0.98665 0.00000 0.00000 -1.03195
|
||
|
45 9PX 0.00000 0.00000 -0.25086 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 -0.25086 0.00000
|
||
|
47 9PZ 0.00000 1.18685 0.00000 0.00000 -0.12700
|
||
|
48 10D 0 0.00000 0.44381 0.00000 0.00000 -0.03892
|
||
|
49 10D+1 0.00000 0.00000 -0.62860 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 -0.62860 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.25318 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.25318 0.00000 0.00000
|
||
|
53 11D 0 0.00000 -0.66180 0.00000 0.00000 0.11169
|
||
|
54 11D+1 0.00000 0.00000 0.65928 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.65928 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 -0.23676 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.23676 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.38142 0.00000 0.00000 -0.06765
|
||
|
59 12F+1 0.00000 0.00000 -0.45240 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 -0.45240 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.60070 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.60070 0.00000 0.00000
|
||
|
63 12F+3 0.99892 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 -0.20720 0.00000 0.00000 -0.17640
|
||
|
65 3 H 1S 0.00000 0.35362 0.00000 0.12063 0.34174
|
||
|
66 2S 0.00000 -1.38397 0.00000 0.75607 -2.44033
|
||
|
67 3S 0.00000 -0.28053 0.00000 -0.07044 -0.65022
|
||
|
68 4PX 0.00764 0.00000 -0.00411 0.00000 0.00000
|
||
|
69 4PY 0.00000 0.03866 0.00000 -0.00660 0.05619
|
||
|
70 4PZ 0.00000 -0.00054 0.00000 0.03122 -0.02617
|
||
|
71 5PX 0.02610 0.00000 -0.08980 0.00000 0.00000
|
||
|
72 5PY 0.00000 0.39205 0.00000 -0.46463 0.93012
|
||
|
73 5PZ 0.00000 -0.22159 0.00000 -0.15916 -0.19153
|
||
|
74 6D 0 0.00000 0.03286 0.00000 -0.07524 0.04364
|
||
|
75 6D+1 -0.00440 0.00000 0.11116 0.00000 0.00000
|
||
|
76 6D-1 0.00000 0.00566 0.00000 -0.00608 0.01780
|
||
|
77 6D+2 0.00000 -0.01517 0.00000 0.00504 0.07110
|
||
|
78 6D-2 -0.00584 0.00000 0.02423 0.00000 0.00000
|
||
|
79 4 H 1S 0.00000 0.35362 0.10447 -0.06031 0.34174
|
||
|
80 2S 0.00000 -1.38397 0.65478 -0.37803 -2.44033
|
||
|
81 3S 0.00000 -0.28053 -0.06100 0.03522 -0.65022
|
||
|
82 4PX -0.00382 0.03348 -0.00598 0.00108 0.04866
|
||
|
83 4PY -0.00662 -0.01933 0.00108 -0.00473 -0.02810
|
||
|
84 4PZ 0.00000 -0.00054 0.02704 -0.01561 -0.02617
|
||
|
85 5PX -0.01305 0.33952 -0.37093 0.16231 0.80551
|
||
|
86 5PY -0.02260 -0.19602 0.16231 -0.18351 -0.46506
|
||
|
87 5PZ 0.00000 -0.22159 -0.13784 0.07958 -0.19153
|
||
|
88 6D 0 0.00000 0.03286 -0.06516 0.03762 0.04364
|
||
|
89 6D+1 0.00220 0.00490 0.02323 0.05077 0.01542
|
||
|
90 6D-1 0.00381 -0.00283 0.05077 0.08185 -0.00890
|
||
|
91 6D+2 0.00506 0.00759 0.00831 0.01943 -0.03555
|
||
|
92 6D-2 0.00292 -0.01314 0.00984 0.00831 0.06158
|
||
|
93 5 H 1S 0.00000 0.35362 -0.10447 -0.06031 0.34174
|
||
|
94 2S 0.00000 -1.38397 -0.65478 -0.37803 -2.44033
|
||
|
95 3S 0.00000 -0.28053 0.06100 0.03522 -0.65022
|
||
|
96 4PX -0.00382 -0.03348 -0.00598 -0.00108 -0.04866
|
||
|
97 4PY 0.00662 -0.01933 -0.00108 -0.00473 -0.02810
|
||
|
98 4PZ 0.00000 -0.00054 -0.02704 -0.01561 -0.02617
|
||
|
99 5PX -0.01305 -0.33952 -0.37093 -0.16231 -0.80551
|
||
|
100 5PY 0.02260 -0.19602 -0.16231 -0.18351 -0.46506
|
||
|
101 5PZ 0.00000 -0.22159 0.13784 0.07958 -0.19153
|
||
|
102 6D 0 0.00000 0.03286 0.06516 0.03762 0.04364
|
||
|
103 6D+1 0.00220 -0.00490 0.02323 -0.05077 -0.01542
|
||
|
104 6D-1 -0.00381 -0.00283 -0.05077 0.08185 -0.00890
|
||
|
105 6D+2 -0.00506 0.00759 -0.00831 0.01943 -0.03555
|
||
|
106 6D-2 0.00292 0.01314 0.00984 -0.00831 -0.06158
|
||
|
61 62 63 64 65
|
||
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 2.59467 2.59467 2.68712 2.68712 2.69529
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04839
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.08776
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.02328
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.29715
|
||
|
5 5PX 0.00000 0.07389 0.47729 0.00000 0.00000
|
||
|
6 5PY 0.07389 0.00000 0.00000 0.47729 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.49001
|
||
|
8 6PX 0.00000 -0.66660 -3.12868 0.00000 0.00000
|
||
|
9 6PY -0.66660 0.00000 0.00000 -3.12868 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01969
|
||
|
11 7PX 0.00000 -0.04184 -0.97784 0.00000 0.00000
|
||
|
12 7PY -0.04184 0.00000 0.00000 -0.97784 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.23165
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.29225
|
||
|
15 8D+1 0.00000 0.01513 0.17158 0.00000 0.00000
|
||
|
16 8D-1 0.01513 0.00000 0.00000 0.17158 0.00000
|
||
|
17 8D+2 0.01612 0.00000 0.00000 0.05007 0.00000
|
||
|
18 8D-2 0.00000 0.01612 0.05007 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.76735
|
||
|
20 9D+1 0.00000 0.16923 1.02220 0.00000 0.00000
|
||
|
21 9D-1 0.16923 0.00000 0.00000 1.02220 0.00000
|
||
|
22 9D+2 0.13323 0.00000 0.00000 0.72206 0.00000
|
||
|
23 9D-2 0.00000 0.13323 0.72206 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.09242
|
||
|
25 10F+1 0.00000 0.05416 -0.01965 0.00000 0.00000
|
||
|
26 10F-1 0.05416 0.00000 0.00000 -0.01965 0.00000
|
||
|
27 10F+2 -0.12936 0.00000 0.00000 -0.34476 0.00000
|
||
|
28 10F-2 0.00000 -0.12936 -0.34476 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.37260
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00572
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.10029
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.02169
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 -0.19003
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.35263
|
||
|
36 6PX 0.00000 0.54393 -0.28595 0.00000 0.00000
|
||
|
37 6PY 0.54393 0.00000 0.00000 -0.28595 0.00000
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05955
|
||
|
39 7PX 0.00000 1.72918 -0.93086 0.00000 0.00000
|
||
|
40 7PY 1.72918 0.00000 0.00000 -0.93086 0.00000
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22602
|
||
|
42 8PX 0.00000 -1.64904 0.87149 0.00000 0.00000
|
||
|
43 8PY -1.64904 0.00000 0.00000 0.87149 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.17005
|
||
|
45 9PX 0.00000 -0.72913 0.41407 0.00000 0.00000
|
||
|
46 9PY -0.72913 0.00000 0.00000 0.41407 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 -0.28859
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 -0.63071
|
||
|
49 10D+1 0.00000 -0.29010 -0.23230 0.00000 0.00000
|
||
|
50 10D-1 -0.29010 0.00000 0.00000 -0.23230 0.00000
|
||
|
51 10D+2 -0.12685 0.00000 0.00000 -0.15742 0.00000
|
||
|
52 10D-2 0.00000 -0.12685 -0.15742 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.76350
|
||
|
54 11D+1 0.00000 0.28689 0.24374 0.00000 0.00000
|
||
|
55 11D-1 0.28689 0.00000 0.00000 0.24374 0.00000
|
||
|
56 11D+2 0.11769 0.00000 0.00000 0.14571 0.00000
|
||
|
57 11D-2 0.00000 0.11769 0.14571 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 -0.62944
|
||
|
59 12F+1 0.00000 -0.28752 -0.31129 0.00000 0.00000
|
||
|
60 12F-1 -0.28752 0.00000 0.00000 -0.31129 0.00000
|
||
|
61 12F+2 -0.28168 0.00000 0.00000 -0.33092 0.00000
|
||
|
62 12F-2 0.00000 -0.28168 -0.33092 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 -0.06048
|
||
|
65 3 H 1S -0.22422 0.00000 0.00000 -0.70244 0.23821
|
||
|
66 2S 0.88921 0.00000 0.00000 3.98285 -0.90913
|
||
|
67 3S 0.03926 0.00000 0.00000 0.06875 -0.11711
|
||
|
68 4PX 0.00000 -0.01236 -0.03980 0.00000 0.00000
|
||
|
69 4PY -0.03806 0.00000 0.00000 -0.10914 0.07524
|
||
|
70 4PZ 0.04573 0.00000 0.00000 0.14668 -0.05923
|
||
|
71 5PX 0.00000 0.03450 0.29048 0.00000 0.00000
|
||
|
72 5PY -0.33967 0.00000 0.00000 -1.57403 0.08934
|
||
|
73 5PZ 0.15944 0.00000 0.00000 0.23182 -0.29237
|
||
|
74 6D 0 -0.02177 0.00000 0.00000 -0.01687 0.02367
|
||
|
75 6D+1 0.00000 -0.06275 -0.02166 0.00000 0.00000
|
||
|
76 6D-1 -0.00746 0.00000 0.00000 -0.08006 0.05979
|
||
|
77 6D+2 -0.02541 0.00000 0.00000 -0.09511 -0.05032
|
||
|
78 6D-2 0.00000 -0.01103 0.04352 0.00000 0.00000
|
||
|
79 4 H 1S 0.11211 -0.19418 -0.60833 0.35122 0.23821
|
||
|
80 2S -0.44461 0.77008 3.44925 -1.99142 -0.90913
|
||
|
81 3S -0.01963 0.03400 0.05954 -0.03438 -0.11711
|
||
|
82 4PX 0.01113 -0.03163 -0.09181 0.03002 0.06516
|
||
|
83 4PY -0.01879 0.01113 0.03002 -0.05714 -0.03762
|
||
|
84 4PZ -0.02286 0.03960 0.12703 -0.07334 -0.05923
|
||
|
85 5PX 0.16202 -0.24612 -1.10790 0.80736 0.07737
|
||
|
86 5PY -0.05904 0.16202 0.80736 -0.17565 -0.04467
|
||
|
87 5PZ -0.07972 0.13808 0.20076 -0.11591 -0.29237
|
||
|
88 6D 0 0.01089 -0.01886 -0.01461 0.00843 0.02367
|
||
|
89 6D+1 -0.02394 -0.02128 -0.06546 0.02529 0.05178
|
||
|
90 6D-1 -0.04892 -0.02394 0.02529 -0.03626 -0.02990
|
||
|
91 6D+2 -0.01463 0.00623 0.06003 0.00886 0.02516
|
||
|
92 6D-2 0.00623 -0.02182 -0.06045 0.06003 -0.04358
|
||
|
93 5 H 1S 0.11211 0.19418 0.60833 0.35122 0.23821
|
||
|
94 2S -0.44461 -0.77008 -3.44925 -1.99142 -0.90913
|
||
|
95 3S -0.01963 -0.03400 -0.05954 -0.03438 -0.11711
|
||
|
96 4PX -0.01113 -0.03163 -0.09181 -0.03002 -0.06516
|
||
|
97 4PY -0.01879 -0.01113 -0.03002 -0.05714 -0.03762
|
||
|
98 4PZ -0.02286 -0.03960 -0.12703 -0.07334 -0.05923
|
||
|
99 5PX -0.16202 -0.24612 -1.10790 -0.80736 -0.07737
|
||
|
100 5PY -0.05904 -0.16202 -0.80736 -0.17565 -0.04467
|
||
|
101 5PZ -0.07972 -0.13808 -0.20076 -0.11591 -0.29237
|
||
|
102 6D 0 0.01089 0.01886 0.01461 0.00843 0.02367
|
||
|
103 6D+1 0.02394 -0.02128 -0.06546 -0.02529 -0.05178
|
||
|
104 6D-1 -0.04892 0.02394 -0.02529 -0.03626 -0.02990
|
||
|
105 6D+2 -0.01463 -0.00623 -0.06003 0.00886 0.02516
|
||
|
106 6D-2 -0.00623 -0.02182 -0.06045 -0.06003 0.04358
|
||
|
66 67 68 69 70
|
||
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 2.98940 3.03291 3.03291 3.09562 3.23578
|
||
|
1 1 C 1S 0.00167 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.23954 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.13683 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.99904 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.86764 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.86764 0.00000 -0.05611
|
||
|
7 5PZ 0.51515 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 4.22995 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -4.22995 0.00000 0.15142
|
||
|
10 6PZ -1.22595 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 1.29266 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -1.29266 0.00000 -0.42743
|
||
|
13 7PZ -1.06425 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.50560 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.36479 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.36479 0.00000 -0.00559
|
||
|
17 8D+2 0.00000 0.00000 -0.00814 0.00000 -0.77729
|
||
|
18 8D-2 0.00000 0.00814 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.74624 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -1.11414 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.11414 0.00000 -0.21500
|
||
|
22 9D+2 0.00000 0.00000 1.33110 0.00000 1.44004
|
||
|
23 9D-2 0.00000 -1.33110 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.29422 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.27992 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.27992 0.00000 -0.09272
|
||
|
27 10F+2 0.00000 0.00000 0.06998 0.00000 -0.41530
|
||
|
28 10F-2 0.00000 -0.06998 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.86202 0.00000
|
||
|
30 10F-3 0.07834 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.01235 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.08133 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S -0.15519 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S -0.31426 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 1.81915 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 -0.05017 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.05017 0.00000 0.03787
|
||
|
38 6PZ -0.29874 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.15061 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.15061 0.00000 0.13151
|
||
|
41 7PZ -1.43230 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.15700 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.15700 0.00000 -0.12576
|
||
|
44 8PZ 0.95899 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.05978 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.05978 0.00000 0.17502
|
||
|
47 9PZ -0.45460 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.25124 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 -0.10434 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.10434 0.00000 0.19783
|
||
|
51 10D+2 0.00000 0.00000 0.00739 0.00000 0.10874
|
||
|
52 10D-2 0.00000 -0.00739 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.62010 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.10796 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.10796 0.00000 -0.34492
|
||
|
56 11D+2 0.00000 0.00000 -0.05153 0.00000 -0.18610
|
||
|
57 11D-2 0.00000 0.05153 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.06571 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.14710 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.14710 0.00000 0.22196
|
||
|
61 12F+2 0.00000 0.00000 0.14968 0.00000 0.17783
|
||
|
62 12F-2 0.00000 -0.14968 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 -0.03442 0.00000
|
||
|
64 12F-3 0.00053 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.01300 0.00000 -0.23832 0.00000 0.13052
|
||
|
66 2S -0.31708 0.00000 4.29304 0.00000 0.50473
|
||
|
67 3S -0.02176 0.00000 0.41308 0.00000 -0.02541
|
||
|
68 4PX 0.00000 0.05000 0.00000 -0.22590 0.00000
|
||
|
69 4PY 0.07641 0.00000 -0.29871 0.00000 -0.27384
|
||
|
70 4PZ -0.14972 0.00000 -0.16454 0.00000 0.20702
|
||
|
71 5PX 0.00000 -0.35866 0.00000 0.44933 0.00000
|
||
|
72 5PY 0.12190 0.00000 -1.52962 0.00000 0.36925
|
||
|
73 5PZ 0.27481 0.00000 0.76594 0.00000 -0.04623
|
||
|
74 6D 0 -0.17811 0.00000 -0.11371 0.00000 -0.18479
|
||
|
75 6D+1 0.00000 -0.11166 0.00000 -0.16111 0.00000
|
||
|
76 6D-1 0.07202 0.00000 0.02053 0.00000 -0.14731
|
||
|
77 6D+2 0.03785 0.00000 -0.22965 0.00000 0.11378
|
||
|
78 6D-2 0.00000 -0.10201 0.00000 -0.02693 0.00000
|
||
|
79 4 H 1S 0.01300 0.20639 0.11916 0.00000 -0.06526
|
||
|
80 2S -0.31708 -3.71788 -2.14652 0.00000 -0.25236
|
||
|
81 3S -0.02176 -0.35773 -0.20654 0.00000 0.01271
|
||
|
82 4PX 0.06618 0.23653 0.10769 0.11295 0.06392
|
||
|
83 4PY -0.03821 -0.10769 -0.11217 0.19563 -0.16313
|
||
|
84 4PZ -0.14972 0.14250 0.08227 0.00000 -0.10351
|
||
|
85 5PX 0.10557 1.05755 0.81765 -0.22466 -0.38036
|
||
|
86 5PY -0.06095 -0.81765 -0.11341 -0.38913 -0.28956
|
||
|
87 5PZ 0.27481 -0.66332 -0.38297 0.00000 0.02312
|
||
|
88 6D 0 -0.17811 0.09847 0.05685 0.00000 0.09239
|
||
|
89 6D+1 0.06237 -0.04331 0.03946 0.08055 -0.01956
|
||
|
90 6D-1 -0.03601 -0.03946 0.08888 0.13952 -0.18119
|
||
|
91 6D+2 -0.01892 -0.14361 0.01910 0.02333 0.17373
|
||
|
92 6D-2 0.03278 0.14673 0.14361 0.01347 0.03461
|
||
|
93 5 H 1S 0.01300 -0.20639 0.11916 0.00000 -0.06526
|
||
|
94 2S -0.31708 3.71788 -2.14652 0.00000 -0.25236
|
||
|
95 3S -0.02176 0.35773 -0.20654 0.00000 0.01271
|
||
|
96 4PX -0.06618 0.23653 -0.10769 0.11295 -0.06392
|
||
|
97 4PY -0.03821 0.10769 -0.11217 -0.19563 -0.16313
|
||
|
98 4PZ -0.14972 -0.14250 0.08227 0.00000 -0.10351
|
||
|
99 5PX -0.10557 1.05755 -0.81765 -0.22466 0.38036
|
||
|
100 5PY -0.06095 0.81765 -0.11341 0.38913 -0.28956
|
||
|
101 5PZ 0.27481 0.66332 -0.38297 0.00000 0.02312
|
||
|
102 6D 0 -0.17811 -0.09847 0.05685 0.00000 0.09239
|
||
|
103 6D+1 -0.06237 -0.04331 -0.03946 0.08055 0.01956
|
||
|
104 6D-1 -0.03601 0.03946 0.08888 -0.13952 -0.18119
|
||
|
105 6D+2 -0.01892 0.14361 0.01910 -0.02333 0.17373
|
||
|
106 6D-2 -0.03278 0.14673 -0.14361 0.01347 -0.03461
|
||
|
71 72 73 74 75
|
||
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.23578 3.36082 3.36082 3.42198 3.42198
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.05611 -0.59671 0.00000 -0.50872 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.59671 0.00000 -0.50872
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.15142 2.81071 0.00000 2.42053 0.00000
|
||
|
9 6PY 0.00000 0.00000 2.81071 0.00000 2.42053
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.42743 1.04746 0.00000 0.18549 0.00000
|
||
|
12 7PY 0.00000 0.00000 1.04746 0.00000 0.18549
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 -0.00559 -0.84116 0.00000 0.25349 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.84116 0.00000 0.25349
|
||
|
17 8D+2 0.00000 0.00000 -0.12316 0.00000 -0.48914
|
||
|
18 8D-2 -0.77729 -0.12316 0.00000 -0.48914 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.21500 0.66078 0.00000 -0.79034 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.66078 0.00000 -0.79034
|
||
|
22 9D+2 0.00000 0.00000 -0.94230 0.00000 0.17373
|
||
|
23 9D-2 1.44004 -0.94230 0.00000 0.17373 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.09272 -0.22096 0.00000 0.57667 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.22096 0.00000 0.57667
|
||
|
27 10F+2 0.00000 0.00000 -0.36972 0.00000 0.33229
|
||
|
28 10F-2 -0.41530 -0.36972 0.00000 0.33229 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.03787 -0.06844 0.00000 -0.05602 0.00000
|
||
|
37 6PY 0.00000 0.00000 -0.06844 0.00000 -0.05602
|
||
|
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.13151 -0.39978 0.00000 -0.19950 0.00000
|
||
|
40 7PY 0.00000 0.00000 -0.39978 0.00000 -0.19950
|
||
|
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX -0.12576 0.24420 0.00000 0.19476 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.24420 0.00000 0.19476
|
||
|
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.17502 -0.18429 0.00000 0.01655 0.00000
|
||
|
46 9PY 0.00000 0.00000 -0.18429 0.00000 0.01655
|
||
|
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.19783 -0.12623 0.00000 -0.12531 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.12623 0.00000 -0.12531
|
||
|
51 10D+2 0.00000 0.00000 0.00948 0.00000 0.04661
|
||
|
52 10D-2 0.10874 0.00948 0.00000 0.04661 0.00000
|
||
|
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 -0.34492 0.45040 0.00000 0.25938 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.45040 0.00000 0.25938
|
||
|
56 11D+2 0.00000 0.00000 0.02552 0.00000 -0.09093
|
||
|
57 11D-2 -0.18610 0.02552 0.00000 -0.09093 0.00000
|
||
|
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.22196 -0.18573 0.00000 -0.45074 0.00000
|
||
|
60 12F-1 0.00000 0.00000 -0.18573 0.00000 -0.45074
|
||
|
61 12F+2 0.00000 0.00000 -0.13105 0.00000 0.14468
|
||
|
62 12F-2 0.17783 -0.13105 0.00000 0.14468 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 0.00000 0.08991 0.00000 -0.07282
|
||
|
66 2S 0.00000 0.00000 -2.50279 0.00000 -1.70230
|
||
|
67 3S 0.00000 0.00000 -0.62694 0.00000 -0.20508
|
||
|
68 4PX -0.12623 0.19713 0.00000 -0.17315 0.00000
|
||
|
69 4PY 0.00000 0.00000 -0.26914 0.00000 -0.14991
|
||
|
70 4PZ 0.00000 0.00000 0.06910 0.00000 -0.06027
|
||
|
71 5PX -0.50916 -0.14138 0.00000 -0.23549 0.00000
|
||
|
72 5PY 0.00000 0.00000 1.30587 0.00000 1.25564
|
||
|
73 5PZ 0.00000 0.00000 -1.03763 0.00000 0.10810
|
||
|
74 6D 0 0.00000 0.00000 0.14201 0.00000 0.31510
|
||
|
75 6D+1 -0.19248 0.07993 0.00000 -0.03154 0.00000
|
||
|
76 6D-1 0.00000 0.00000 0.29929 0.00000 0.11895
|
||
|
77 6D+2 0.00000 0.00000 -0.07582 0.00000 -0.01340
|
||
|
78 6D-2 0.19372 -0.03117 0.00000 0.10434 0.00000
|
||
|
79 4 H 1S 0.11303 0.07786 -0.04495 -0.06307 0.03641
|
||
|
80 2S 0.43711 -2.16748 1.25139 -1.47423 0.85115
|
||
|
81 3S -0.02201 -0.54295 0.31347 -0.17760 0.10254
|
||
|
82 4PX -0.23694 -0.15257 0.20190 -0.15572 -0.01006
|
||
|
83 4PY 0.06392 0.20190 0.08056 -0.01006 -0.16734
|
||
|
84 4PZ 0.17928 0.05984 -0.03455 -0.05220 0.03014
|
||
|
85 5PX 0.14965 0.94405 -0.62667 0.88285 -0.64568
|
||
|
86 5PY -0.38036 -0.62667 0.22043 -0.64568 0.13729
|
||
|
87 5PZ -0.04004 -0.89861 0.51881 0.09362 -0.05405
|
||
|
88 6D 0 -0.16003 0.12299 -0.07101 0.27288 -0.15755
|
||
|
89 6D+1 -0.15860 0.24445 -0.09499 0.08133 -0.06517
|
||
|
90 6D-1 -0.01956 -0.09499 0.13477 -0.06517 0.00608
|
||
|
91 6D+2 0.03461 0.01933 -0.04233 0.05099 0.07491
|
||
|
92 6D-2 0.13376 -0.06466 0.01933 0.01604 0.05099
|
||
|
93 5 H 1S -0.11303 -0.07786 -0.04495 0.06307 0.03641
|
||
|
94 2S -0.43711 2.16748 1.25139 1.47423 0.85115
|
||
|
95 3S 0.02201 0.54295 0.31347 0.17760 0.10254
|
||
|
96 4PX -0.23694 -0.15257 -0.20190 -0.15572 0.01006
|
||
|
97 4PY -0.06392 -0.20190 0.08056 0.01006 -0.16734
|
||
|
98 4PZ -0.17928 -0.05984 -0.03455 0.05220 0.03014
|
||
|
99 5PX 0.14965 0.94405 0.62667 0.88285 0.64568
|
||
|
100 5PY 0.38036 0.62667 0.22043 0.64568 0.13729
|
||
|
101 5PZ 0.04004 0.89861 0.51881 -0.09362 -0.05405
|
||
|
102 6D 0 0.16003 -0.12299 -0.07101 -0.27288 -0.15755
|
||
|
103 6D+1 -0.15860 0.24445 0.09499 0.08133 0.06517
|
||
|
104 6D-1 0.01956 0.09499 0.13477 0.06517 0.00608
|
||
|
105 6D+2 -0.03461 -0.01933 -0.04233 -0.05099 0.07491
|
||
|
106 6D-2 0.13376 -0.06466 -0.01933 0.01604 -0.05099
|
||
|
76 77 78 79 80
|
||
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 3.56732 3.64307 3.69598 3.69598 3.78157
|
||
|
1 1 C 1S 0.00000 0.05733 0.00000 0.00000 -0.07107
|
||
|
2 2S 0.00000 -0.28877 0.00000 0.00000 0.29553
|
||
|
3 3S 0.00000 -0.23011 0.00000 0.00000 0.45971
|
||
|
4 4S 0.00000 1.26199 0.00000 0.00000 0.20571
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.56211 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.56211 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.32741 0.00000 0.00000 -0.12587
|
||
|
8 6PX 0.00000 0.00000 0.00000 4.05841 0.00000
|
||
|
9 6PY 0.00000 0.00000 4.05841 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.36223 0.00000 0.00000 -0.17660
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.89439 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.89439 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.52354 0.00000 0.00000 -0.13524
|
||
|
14 8D 0 0.00000 -0.78843 0.00000 0.00000 -0.03928
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.18385 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.18385 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.09788 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.09788 0.00000
|
||
|
19 9D 0 0.00000 1.78170 0.00000 0.00000 -0.17856
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.87097 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.87097 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -2.20069 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -2.20069 0.00000
|
||
|
24 10F 0 0.00000 0.52163 0.00000 0.00000 0.60383
|
||
|
25 10F+1 0.00000 0.00000 0.00000 -0.16478 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.16478 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.50860 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.50860 0.00000
|
||
|
29 10F+3 0.16802 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.49233 0.00000 0.00000 -0.51317
|
||
|
31 2 Cl 1S 0.00000 -0.01496 0.00000 0.00000 -0.00693
|
||
|
32 2S 0.00000 0.22135 0.00000 0.00000 0.09783
|
||
|
33 3S 0.00000 0.01732 0.00000 0.00000 -0.00523
|
||
|
34 4S 0.00000 -0.27324 0.00000 0.00000 -0.16989
|
||
|
35 5S 0.00000 -1.29137 0.00000 0.00000 0.25811
|
||
|
36 6PX 0.00000 0.00000 0.00000 -0.00765 0.00000
|
||
|
37 6PY 0.00000 0.00000 -0.00765 0.00000 0.00000
|
||
|
38 6PZ 0.00000 -0.04505 0.00000 0.00000 -0.07452
|
||
|
39 7PX 0.00000 0.00000 0.00000 -0.04807 0.00000
|
||
|
40 7PY 0.00000 0.00000 -0.04807 0.00000 0.00000
|
||
|
41 7PZ 0.00000 0.79158 0.00000 0.00000 -0.16696
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.02981 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.02981 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.07630 0.00000 0.00000 0.21154
|
||
|
45 9PX 0.00000 0.00000 0.00000 -0.00498 0.00000
|
||
|
46 9PY 0.00000 0.00000 -0.00498 0.00000 0.00000
|
||
|
47 9PZ 0.00000 0.36457 0.00000 0.00000 -0.07428
|
||
|
48 10D 0 0.00000 -0.35040 0.00000 0.00000 -0.14929
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.02867 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.02867 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 -0.03902 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 -0.03902 0.00000
|
||
|
53 11D 0 0.00000 -0.14739 0.00000 0.00000 0.09082
|
||
|
54 11D+1 0.00000 0.00000 0.00000 -0.02498 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.02498 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.11504 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.11504 0.00000
|
||
|
58 12F 0 0.00000 -0.05956 0.00000 0.00000 0.08689
|
||
|
59 12F+1 0.00000 0.00000 0.00000 -0.02025 0.00000
|
||
|
60 12F-1 0.00000 0.00000 -0.02025 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 -0.11709 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 -0.11709 0.00000
|
||
|
63 12F+3 0.01360 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00281 0.00000 0.00000 0.03024
|
||
|
65 3 H 1S 0.00000 0.25134 -0.50578 0.00000 -0.55796
|
||
|
66 2S 0.00000 0.06918 -3.88331 0.00000 0.23007
|
||
|
67 3S 0.00000 -0.05875 -0.64062 0.00000 -0.22338
|
||
|
68 4PX -0.28762 0.00000 0.00000 -0.04507 0.00000
|
||
|
69 4PY 0.00000 -0.18708 -0.23926 0.00000 -0.20404
|
||
|
70 4PZ 0.00000 -0.06312 -0.16380 0.00000 0.03481
|
||
|
71 5PX 0.21347 0.00000 0.00000 0.37105 0.00000
|
||
|
72 5PY 0.00000 0.21539 2.05846 0.00000 0.28733
|
||
|
73 5PZ 0.00000 0.38160 -0.62149 0.00000 -0.08084
|
||
|
74 6D 0 0.00000 -0.07448 -0.22585 0.00000 0.23361
|
||
|
75 6D+1 0.49461 0.00000 0.00000 0.11122 0.00000
|
||
|
76 6D-1 0.00000 -0.19029 0.07977 0.00000 0.17883
|
||
|
77 6D+2 0.00000 0.07406 0.62898 0.00000 0.22436
|
||
|
78 6D-2 0.18315 0.00000 0.00000 0.08103 0.00000
|
||
|
79 4 H 1S 0.00000 0.25134 0.25289 -0.43802 -0.55796
|
||
|
80 2S 0.00000 0.06918 1.94165 -3.36304 0.23007
|
||
|
81 3S 0.00000 -0.05875 0.32031 -0.55479 -0.22338
|
||
|
82 4PX 0.14381 -0.16201 0.08409 -0.19071 -0.17670
|
||
|
83 4PY 0.24908 0.09354 -0.09362 0.08409 0.10202
|
||
|
84 4PZ 0.00000 -0.06312 0.08190 -0.14186 0.03481
|
||
|
85 5PX -0.10674 0.18653 -0.73067 1.63661 0.24884
|
||
|
86 5PY -0.18487 -0.10770 0.79290 -0.73067 -0.14367
|
||
|
87 5PZ 0.00000 0.38160 0.31074 -0.53823 -0.08084
|
||
|
88 6D 0 0.00000 -0.07448 0.11293 -0.19559 0.23361
|
||
|
89 6D+1 -0.24731 -0.16480 0.01362 0.08763 0.15487
|
||
|
90 6D-1 -0.42835 0.09515 0.10336 0.01362 -0.08942
|
||
|
91 6D+2 -0.15861 -0.03703 0.21801 -0.23727 -0.11218
|
||
|
92 6D-2 -0.09158 0.06414 -0.23727 0.49199 0.19430
|
||
|
93 5 H 1S 0.00000 0.25134 0.25289 0.43802 -0.55796
|
||
|
94 2S 0.00000 0.06918 1.94165 3.36304 0.23007
|
||
|
95 3S 0.00000 -0.05875 0.32031 0.55479 -0.22338
|
||
|
96 4PX 0.14381 0.16201 -0.08409 -0.19071 0.17670
|
||
|
97 4PY -0.24908 0.09354 -0.09362 -0.08409 0.10202
|
||
|
98 4PZ 0.00000 -0.06312 0.08190 0.14186 0.03481
|
||
|
99 5PX -0.10674 -0.18653 0.73067 1.63661 -0.24884
|
||
|
100 5PY 0.18487 -0.10770 0.79290 0.73067 -0.14367
|
||
|
101 5PZ 0.00000 0.38160 0.31074 0.53823 -0.08084
|
||
|
102 6D 0 0.00000 -0.07448 0.11293 0.19559 0.23361
|
||
|
103 6D+1 -0.24731 0.16480 -0.01362 0.08763 -0.15487
|
||
|
104 6D-1 0.42835 0.09515 0.10336 -0.01362 -0.08942
|
||
|
105 6D+2 0.15861 -0.03703 0.21801 0.23727 -0.11218
|
||
|
106 6D-2 -0.09158 -0.06414 0.23727 0.49199 -0.19430
|
||
|
81 82 83 84 85
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.90833 3.90833 4.09459 4.09731 4.09731
|
||
|
1 1 C 1S 0.00000 0.00000 0.02980 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.08237 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.05387 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.70411 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.05747 0.00000 0.00000 0.01815
|
||
|
6 5PY 0.05747 0.00000 0.00000 0.01815 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.26251 0.00000 0.00000
|
||
|
8 6PX 0.00000 -1.35226 0.00000 0.00000 0.06592
|
||
|
9 6PY -1.35226 0.00000 0.00000 0.06592 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.83214 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.31482 0.00000 0.00000 -0.71573
|
||
|
12 7PY -0.31482 0.00000 0.00000 -0.71573 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -1.30266 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.06523 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.37284 0.00000 0.00000 -0.37378
|
||
|
16 8D-1 -0.37284 0.00000 0.00000 -0.37378 0.00000
|
||
|
17 8D+2 0.20926 0.00000 0.00000 0.16339 0.00000
|
||
|
18 8D-2 0.00000 0.20926 0.00000 0.00000 0.16339
|
||
|
19 9D 0 0.00000 0.00000 -0.71286 0.00000 0.00000
|
||
|
20 9D+1 0.00000 1.53104 0.00000 0.00000 0.88937
|
||
|
21 9D-1 1.53104 0.00000 0.00000 0.88937 0.00000
|
||
|
22 9D+2 0.33296 0.00000 0.00000 -0.64126 0.00000
|
||
|
23 9D-2 0.00000 0.33296 0.00000 0.00000 -0.64126
|
||
|
24 10F 0 0.00000 0.00000 -0.05071 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.41153 0.00000 0.00000 -0.34268
|
||
|
26 10F-1 0.41153 0.00000 0.00000 -0.34268 0.00000
|
||
|
27 10F+2 -0.16747 0.00000 0.00000 0.39968 0.00000
|
||
|
28 10F-2 0.00000 -0.16747 0.00000 0.00000 0.39968
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.39617 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 -0.00103 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.47581 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.63289 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.53162 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 1.83118 0.00000 0.00000
|
||
|
36 6PX 0.00000 -0.10358 0.00000 0.00000 -0.02925
|
||
|
37 6PY -0.10358 0.00000 0.00000 -0.02925 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.07900 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.57510 0.00000 0.00000 -0.22020
|
||
|
40 7PY -0.57510 0.00000 0.00000 -0.22020 0.00000
|
||
|
41 7PZ 0.00000 0.00000 -0.92868 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.37777 0.00000 0.00000 0.10423
|
||
|
43 8PY 0.37777 0.00000 0.00000 0.10423 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.32503 0.00000 0.00000
|
||
|
45 9PX 0.00000 -0.10094 0.00000 0.00000 0.15501
|
||
|
46 9PY -0.10094 0.00000 0.00000 0.15501 0.00000
|
||
|
47 9PZ 0.00000 0.00000 -0.42292 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.07782 0.00000 0.00000
|
||
|
49 10D+1 0.00000 -0.18388 0.00000 0.00000 0.02997
|
||
|
50 10D-1 -0.18388 0.00000 0.00000 0.02997 0.00000
|
||
|
51 10D+2 -0.01322 0.00000 0.00000 0.01764 0.00000
|
||
|
52 10D-2 0.00000 -0.01322 0.00000 0.00000 0.01764
|
||
|
53 11D 0 0.00000 0.00000 0.33420 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.65570 0.00000 0.00000 0.03953
|
||
|
55 11D-1 0.65570 0.00000 0.00000 0.03953 0.00000
|
||
|
56 11D+2 0.01929 0.00000 0.00000 -0.01498 0.00000
|
||
|
57 11D-2 0.00000 0.01929 0.00000 0.00000 -0.01498
|
||
|
58 12F 0 0.00000 0.00000 -0.14582 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.47568 0.00000 0.00000 -0.00473
|
||
|
60 12F-1 -0.47568 0.00000 0.00000 -0.00473 0.00000
|
||
|
61 12F+2 -0.02415 0.00000 0.00000 0.05183 0.00000
|
||
|
62 12F-2 0.00000 -0.02415 0.00000 0.00000 0.05183
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.01108 0.00000 0.00000
|
||
|
65 3 H 1S 0.29156 0.00000 0.09464 -0.23141 0.00000
|
||
|
66 2S 1.41174 0.00000 -0.23623 0.17284 0.00000
|
||
|
67 3S 0.33132 0.00000 -0.10975 0.25949 0.00000
|
||
|
68 4PX 0.00000 0.02595 0.00000 0.00000 -0.66190
|
||
|
69 4PY -0.01079 0.00000 -0.22265 0.12106 0.00000
|
||
|
70 4PZ -0.45226 0.00000 -0.51359 0.34631 0.00000
|
||
|
71 5PX 0.00000 0.17276 0.00000 0.00000 0.93461
|
||
|
72 5PY -0.81895 0.00000 0.20855 -0.04911 0.00000
|
||
|
73 5PZ 0.23000 0.00000 0.47696 -0.62348 0.00000
|
||
|
74 6D 0 -0.24289 0.00000 0.33625 0.01856 0.00000
|
||
|
75 6D+1 0.00000 -0.46090 0.00000 0.00000 -0.44666
|
||
|
76 6D-1 -0.33340 0.00000 0.04858 0.22627 0.00000
|
||
|
77 6D+2 0.04284 0.00000 -0.24199 -0.04338 0.00000
|
||
|
78 6D-2 0.00000 -0.12543 0.00000 0.00000 -0.27850
|
||
|
79 4 H 1S -0.14578 0.25250 0.09464 0.11570 -0.20040
|
||
|
80 2S -0.70587 1.22260 -0.23623 -0.08642 0.14969
|
||
|
81 3S -0.16566 0.28693 -0.10975 -0.12975 0.22473
|
||
|
82 4PX 0.01591 -0.00161 -0.19282 -0.33903 -0.07468
|
||
|
83 4PY 0.01676 0.01591 0.11133 -0.46616 -0.33903
|
||
|
84 4PZ 0.22613 -0.39167 -0.51359 -0.17316 0.29991
|
||
|
85 5PX 0.42943 -0.57102 0.18061 0.42596 0.19682
|
||
|
86 5PY -0.07517 0.42943 -0.10427 0.68868 0.42596
|
||
|
87 5PZ -0.11500 0.19919 0.47696 0.31174 -0.53995
|
||
|
88 6D 0 0.12144 -0.21035 0.33625 -0.00928 0.01607
|
||
|
89 6D+1 -0.05521 -0.36527 0.04207 -0.29138 0.05804
|
||
|
90 6D-1 -0.42903 -0.05521 -0.02429 -0.27843 -0.29138
|
||
|
91 6D+2 -0.08336 -0.07286 0.12099 -0.21972 -0.10181
|
||
|
92 6D-2 -0.07286 0.00077 -0.20957 -0.10181 -0.10216
|
||
|
93 5 H 1S -0.14578 -0.25250 0.09464 0.11570 0.20040
|
||
|
94 2S -0.70587 -1.22260 -0.23623 -0.08642 -0.14969
|
||
|
95 3S -0.16566 -0.28693 -0.10975 -0.12975 -0.22473
|
||
|
96 4PX -0.01591 -0.00161 0.19282 0.33903 -0.07468
|
||
|
97 4PY 0.01676 -0.01591 0.11133 -0.46616 0.33903
|
||
|
98 4PZ 0.22613 0.39167 -0.51359 -0.17316 -0.29991
|
||
|
99 5PX -0.42943 -0.57102 -0.18061 -0.42596 0.19682
|
||
|
100 5PY -0.07517 -0.42943 -0.10427 0.68868 -0.42596
|
||
|
101 5PZ -0.11500 -0.19919 0.47696 0.31174 0.53995
|
||
|
102 6D 0 0.12144 0.21035 0.33625 -0.00928 -0.01607
|
||
|
103 6D+1 0.05521 -0.36527 -0.04207 0.29138 0.05804
|
||
|
104 6D-1 -0.42903 0.05521 -0.02429 -0.27843 0.29138
|
||
|
105 6D+2 -0.08336 0.07286 0.12099 -0.21972 0.10181
|
||
|
106 6D-2 0.07286 0.00077 0.20957 0.10181 -0.10216
|
||
|
86 87 88 89 90
|
||
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 4.20878 4.28138 4.28138 4.32845 4.39784
|
||
|
1 1 C 1S 0.12618 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.42299 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.26936 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.95582 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.20112 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.20112 0.00000 0.03472
|
||
|
7 5PZ 0.92251 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.34865 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.34865 0.00000 -0.55397
|
||
|
10 6PZ -3.03700 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.64245 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.64245 0.00000 -0.73753
|
||
|
13 7PZ -1.30158 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.27695 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.04797 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.04797 0.00000 0.01213
|
||
|
17 8D+2 0.00000 0.00000 -0.01449 0.00000 -0.15038
|
||
|
18 8D-2 0.00000 0.01449 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -1.60090 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.45967 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.45967 0.00000 -0.77379
|
||
|
22 9D+2 0.00000 0.00000 0.54327 0.00000 0.18037
|
||
|
23 9D-2 0.00000 -0.54327 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.58298 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.34480 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.34480 0.00000 -0.30577
|
||
|
27 10F+2 0.00000 0.00000 0.45064 0.00000 0.15264
|
||
|
28 10F-2 0.00000 -0.45064 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 -0.31546 0.00000
|
||
|
30 10F-3 -0.04320 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S -0.01937 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S -0.95306 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S -1.65166 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.77987 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5S 4.45647 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PX 0.00000 -0.03199 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.03199 0.00000 0.06428
|
||
|
38 6PZ -0.34857 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PX 0.00000 -0.22198 0.00000 0.00000 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.22198 0.00000 0.44889
|
||
|
41 7PZ -2.77949 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.12496 0.00000 0.00000 0.00000
|
||
|
43 8PY 0.00000 0.00000 -0.12496 0.00000 -0.24963
|
||
|
44 8PZ 1.37513 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.10687 0.00000 0.00000 0.00000
|
||
|
46 9PY 0.00000 0.00000 -0.10687 0.00000 0.08547
|
||
|
47 9PZ -1.43251 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D 0 -0.25602 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.02459 0.00000 0.00000 0.00000
|
||
|
50 10D-1 0.00000 0.00000 -0.02459 0.00000 0.04287
|
||
|
51 10D+2 0.00000 0.00000 0.03398 0.00000 -0.05471
|
||
|
52 10D-2 0.00000 -0.03398 0.00000 0.00000 0.00000
|
||
|
53 11D 0 1.88996 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.10632 0.00000 0.00000 0.00000
|
||
|
55 11D-1 0.00000 0.00000 -0.10632 0.00000 -0.39248
|
||
|
56 11D+2 0.00000 0.00000 -0.09839 0.00000 0.07293
|
||
|
57 11D-2 0.00000 0.09839 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.87659 0.00000 0.00000 0.00000 0.00000
|
||
|
59 12F+1 0.00000 -0.18052 0.00000 0.00000 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.18052 0.00000 0.30217
|
||
|
61 12F+2 0.00000 0.00000 0.14087 0.00000 -0.03389
|
||
|
62 12F-2 0.00000 -0.14087 0.00000 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 -0.01308 0.00000
|
||
|
64 12F-3 -0.01564 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S -0.02069 0.00000 -0.11086 0.00000 -0.17987
|
||
|
66 2S -0.64106 0.00000 -0.23216 0.00000 0.39141
|
||
|
67 3S -0.14821 0.00000 -0.50343 0.00000 0.31730
|
||
|
68 4PX 0.00000 -0.64704 0.00000 0.44542 0.00000
|
||
|
69 4PY -0.18266 0.00000 -0.19335 0.00000 -0.21131
|
||
|
70 4PZ 0.24381 0.00000 -0.01370 0.00000 -0.62148
|
||
|
71 5PX 0.00000 0.81302 0.00000 -0.59585 0.00000
|
||
|
72 5PY 0.48942 0.00000 0.43720 0.00000 0.20854
|
||
|
73 5PZ -0.30729 0.00000 0.12373 0.00000 0.88817
|
||
|
74 6D 0 -0.02328 0.00000 0.38937 0.00000 0.49834
|
||
|
75 6D+1 0.00000 0.54598 0.00000 -0.09805 0.00000
|
||
|
76 6D-1 0.00956 0.00000 0.07735 0.00000 -0.36361
|
||
|
77 6D+2 -0.04254 0.00000 0.08996 0.00000 -0.00094
|
||
|
78 6D-2 0.00000 -0.13524 0.00000 0.62272 0.00000
|
||
|
79 4 H 1S -0.02069 0.09601 0.05543 0.00000 0.08993
|
||
|
80 2S -0.64106 0.20106 0.11608 0.00000 -0.19571
|
||
|
81 3S -0.14821 0.43599 0.25172 0.00000 -0.15865
|
||
|
82 4PX -0.15819 -0.01675 0.36390 -0.22271 -0.07712
|
||
|
83 4PY 0.09133 -0.36390 0.43694 -0.38575 -0.34488
|
||
|
84 4PZ 0.24381 0.01186 0.00685 0.00000 0.31074
|
||
|
85 5PX 0.42385 -0.12464 -0.54136 0.29793 0.08046
|
||
|
86 5PY -0.24471 0.54136 -0.50047 0.51602 0.34789
|
||
|
87 5PZ -0.30729 -0.10715 -0.06186 0.00000 -0.44408
|
||
|
88 6D 0 -0.02328 -0.33720 -0.19469 0.00000 -0.24917
|
||
|
89 6D+1 0.00828 0.07849 -0.26991 0.04902 0.21729
|
||
|
90 6D-1 -0.00478 0.26991 -0.39015 0.08491 0.01275
|
||
|
91 6D+2 0.02127 -0.01961 0.12392 -0.53929 -0.19302
|
||
|
92 6D-2 -0.03684 -0.10128 0.01961 -0.31136 -0.11090
|
||
|
93 5 H 1S -0.02069 -0.09601 0.05543 0.00000 0.08993
|
||
|
94 2S -0.64106 -0.20106 0.11608 0.00000 -0.19571
|
||
|
95 3S -0.14821 -0.43599 0.25172 0.00000 -0.15865
|
||
|
96 4PX 0.15819 -0.01675 -0.36390 -0.22271 0.07712
|
||
|
97 4PY 0.09133 0.36390 0.43694 0.38575 -0.34488
|
||
|
98 4PZ 0.24381 -0.01186 0.00685 0.00000 0.31074
|
||
|
99 5PX -0.42385 -0.12464 0.54136 0.29793 -0.08046
|
||
|
100 5PY -0.24471 -0.54136 -0.50047 -0.51602 0.34789
|
||
|
101 5PZ -0.30729 0.10715 -0.06186 0.00000 -0.44408
|
||
|
102 6D 0 -0.02328 0.33720 -0.19469 0.00000 -0.24917
|
||
|
103 6D+1 -0.00828 0.07849 0.26991 0.04902 -0.21729
|
||
|
104 6D-1 -0.00478 -0.26991 -0.39015 -0.08491 0.01275
|
||
|
105 6D+2 0.02127 0.01961 0.12392 0.53929 -0.19302
|
||
|
106 6D-2 0.03684 -0.10128 -0.01961 -0.31136 0.11090
|
||
|
91 92 93 94 95
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 4.39784 4.50999 4.80605 5.05322 5.05322
|
||
|
1 1 C 1S 0.00000 -0.04902 -0.29821 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.35068 -0.33929 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.14756 0.51098 0.00000 0.00000
|
||
|
4 4S 0.00000 0.11350 -1.71461 0.00000 0.00000
|
||
|
5 5PX -0.03472 0.00000 0.00000 -0.70074 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.70074
|
||
|
7 5PZ 0.00000 -0.08761 0.09085 0.00000 0.00000
|
||
|
8 6PX 0.55397 0.00000 0.00000 1.85690 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.85690
|
||
|
10 6PZ 0.00000 0.84789 -1.45015 0.00000 0.00000
|
||
|
11 7PX 0.73753 0.00000 0.00000 0.25210 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.25210
|
||
|
13 7PZ 0.00000 0.69554 -0.42104 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.23464 -0.16562 0.00000 0.00000
|
||
|
15 8D+1 -0.01213 0.00000 0.00000 0.15518 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.15518
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.21578
|
||
|
18 8D-2 0.15038 0.00000 0.00000 0.21578 0.00000
|
||
|
19 9D 0 0.00000 -0.14839 0.22425 0.00000 0.00000
|
||
|
20 9D+1 0.77379 0.00000 0.00000 -0.60049 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.60049
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.23134
|
||
|
23 9D-2 -0.18037 0.00000 0.00000 -0.23134 0.00000
|
||
|
24 10F 0 0.00000 0.49314 0.58837 0.00000 0.00000
|
||
|
25 10F+1 0.30577 0.00000 0.00000 -0.80690 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.80690
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.18904
|
||
|
28 10F-2 -0.15264 0.00000 0.00000 -0.18904 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.31316 -0.15190 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 -0.00056 -0.01958 0.00000 0.00000
|
||
|
32 2S 0.00000 0.12271 -0.93149 0.00000 0.00000
|
||
|
33 3S 0.00000 0.16316 -1.51867 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.08965 1.10685 0.00000 0.00000
|
||
|
35 5S 0.00000 -0.75535 1.84889 0.00000 0.00000
|
||
|
36 6PX -0.06428 0.00000 0.00000 0.01248 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.01248
|
||
|
38 6PZ 0.00000 -0.00232 -0.11238 0.00000 0.00000
|
||
|
39 7PX -0.44889 0.00000 0.00000 0.14681 0.00000
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.14681
|
||
|
41 7PZ 0.00000 0.31244 -0.56747 0.00000 0.00000
|
||
|
42 8PX 0.24963 0.00000 0.00000 -0.06007 0.00000
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 -0.06007
|
||
|
44 8PZ 0.00000 -0.04593 0.40944 0.00000 0.00000
|
||
|
45 9PX -0.08547 0.00000 0.00000 -0.06877 0.00000
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 -0.06877
|
||
|
47 9PZ 0.00000 0.20062 -0.60269 0.00000 0.00000
|
||
|
48 10D 0 0.00000 -0.10954 -0.22642 0.00000 0.00000
|
||
|
49 10D+1 -0.04287 0.00000 0.00000 -0.04100 0.00000
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.04100
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.02202
|
||
|
52 10D-2 0.05471 0.00000 0.00000 -0.02202 0.00000
|
||
|
53 11D 0 0.00000 -0.10252 0.55634 0.00000 0.00000
|
||
|
54 11D+1 0.39248 0.00000 0.00000 -0.07665 0.00000
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 -0.07665
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.05320
|
||
|
57 11D-2 -0.07293 0.00000 0.00000 0.05320 0.00000
|
||
|
58 12F 0 0.00000 0.10076 -0.12651 0.00000 0.00000
|
||
|
59 12F+1 -0.30217 0.00000 0.00000 0.14140 0.00000
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.14140
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.06050
|
||
|
62 12F-2 0.03389 0.00000 0.00000 -0.06050 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 -0.02490 0.02906 0.00000 0.00000
|
||
|
65 3 H 1S 0.00000 -0.01634 -0.33530 0.00000 -0.47367
|
||
|
66 2S 0.00000 0.17709 0.23987 0.00000 -0.73104
|
||
|
67 3S 0.00000 0.12755 0.17243 0.00000 0.14595
|
||
|
68 4PX 0.38941 0.00000 0.00000 -0.04693 0.00000
|
||
|
69 4PY 0.00000 0.26366 0.62176 0.00000 0.41813
|
||
|
70 4PZ 0.00000 0.37780 -0.12306 0.00000 -0.46087
|
||
|
71 5PX -0.39434 0.00000 0.00000 -0.58230 0.00000
|
||
|
72 5PY 0.00000 -0.38078 -0.20809 0.00000 -0.32720
|
||
|
73 5PZ 0.00000 -0.45891 0.48454 0.00000 0.00569
|
||
|
74 6D 0 0.00000 0.16484 0.30780 0.00000 -0.30369
|
||
|
75 6D+1 -0.13820 0.00000 0.00000 -0.16971 0.00000
|
||
|
76 6D-1 0.00000 0.31717 -0.31250 0.00000 0.14456
|
||
|
77 6D+2 0.00000 -0.40322 0.22841 0.00000 -0.62436
|
||
|
78 6D-2 0.25705 0.00000 0.00000 0.64875 0.00000
|
||
|
79 4 H 1S 0.15577 -0.01634 -0.33530 -0.41021 0.23684
|
||
|
80 2S -0.33897 0.17709 0.23987 -0.63310 0.36552
|
||
|
81 3S -0.27479 0.12755 0.17243 0.12640 -0.07298
|
||
|
82 4PX 0.25583 0.22834 0.53846 0.30186 -0.20138
|
||
|
83 4PY 0.07712 -0.13183 -0.31088 -0.20138 0.06934
|
||
|
84 4PZ 0.53821 0.37780 -0.12306 -0.39913 0.23044
|
||
|
85 5PX -0.25499 -0.32976 -0.18021 -0.39098 -0.11046
|
||
|
86 5PY -0.08046 0.19039 0.10405 -0.11046 -0.51853
|
||
|
87 5PZ -0.76917 -0.45891 0.48454 0.00493 -0.00284
|
||
|
88 6D 0 -0.43158 0.16484 0.30780 -0.26301 0.15185
|
||
|
89 6D+1 0.23816 0.27468 -0.27063 0.06599 -0.13608
|
||
|
90 6D-1 -0.21729 -0.15859 0.15625 -0.13608 -0.09114
|
||
|
91 6D+2 0.11090 0.20161 -0.11420 0.55127 0.33047
|
||
|
92 6D-2 0.06497 -0.34920 0.19781 -0.30608 0.55127
|
||
|
93 5 H 1S -0.15577 -0.01634 -0.33530 0.41021 0.23684
|
||
|
94 2S 0.33897 0.17709 0.23987 0.63310 0.36552
|
||
|
95 3S 0.27479 0.12755 0.17243 -0.12640 -0.07298
|
||
|
96 4PX 0.25583 -0.22834 -0.53846 0.30186 0.20138
|
||
|
97 4PY -0.07712 -0.13183 -0.31088 0.20138 0.06934
|
||
|
98 4PZ -0.53821 0.37780 -0.12306 0.39913 0.23044
|
||
|
99 5PX -0.25499 0.32976 0.18021 -0.39098 0.11046
|
||
|
100 5PY 0.08046 0.19039 0.10405 0.11046 -0.51853
|
||
|
101 5PZ 0.76917 -0.45891 0.48454 -0.00493 -0.00284
|
||
|
102 6D 0 0.43158 0.16484 0.30780 0.26301 0.15185
|
||
|
103 6D+1 0.23816 -0.27468 0.27063 0.06599 0.13608
|
||
|
104 6D-1 0.21729 -0.15859 0.15625 0.13608 -0.09114
|
||
|
105 6D+2 -0.11090 0.20161 -0.11420 -0.55127 0.33047
|
||
|
106 6D-2 0.06497 0.34920 -0.19781 -0.30608 -0.55127
|
||
|
96 97 98 99 100
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 5.25894 5.33577 5.33577 5.47456 5.51546
|
||
|
1 1 C 1S 0.23446 0.00000 0.00000 -0.12949 0.00000
|
||
|
2 2S -0.38405 0.00000 0.00000 -0.80358 0.00000
|
||
|
3 3S -0.95156 0.00000 0.00000 -0.31277 0.00000
|
||
|
4 4S 0.17663 0.00000 0.00000 -0.79647 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.34763 0.00000 0.18048
|
||
|
6 5PY 0.00000 -0.34763 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.39791 0.00000 0.00000 0.41616 0.00000
|
||
|
8 6PX 0.00000 0.00000 1.38349 0.00000 3.11228
|
||
|
9 6PY 0.00000 -1.38349 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.83518 0.00000 0.00000 -0.51169 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.23743 0.00000 0.68687
|
||
|
12 7PY 0.00000 -0.23743 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01571 0.00000 0.00000 0.15903 0.00000
|
||
|
14 8D 0 0.82392 0.00000 0.00000 -0.35895 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.32694 0.00000 -0.55089
|
||
|
16 8D-1 0.00000 -0.32694 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.37999 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.37999 0.00000 0.17764
|
||
|
19 9D 0 0.05751 0.00000 0.00000 -0.89029 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.75431 0.00000 -1.21038
|
||
|
21 9D-1 0.00000 -0.75431 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.30579 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.30579 0.00000 0.73477
|
||
|
24 10F 0 0.36316 0.00000 0.00000 -0.13851 0.00000
|
||
|
25 10F+1 0.00000 0.00000 -0.75197 0.00000 0.23857
|
||
|
26 10F-1 0.00000 0.75197 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.78021 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.78021 0.00000 -0.50546
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.48063 0.00000 0.00000 -0.94253 0.00000
|
||
|
31 2 Cl 1S 0.01233 0.00000 0.00000 0.03002 0.00000
|
||
|
32 2S 0.79699 0.00000 0.00000 1.80836 0.00000
|
||
|
33 3S 1.18713 0.00000 0.00000 2.68300 0.00000
|
||
|
34 4S -1.06728 0.00000 0.00000 -2.53366 0.00000
|
||
|
35 5S -0.66371 0.00000 0.00000 -0.81457 0.00000
|
||
|
36 6PX 0.00000 0.00000 -0.01983 0.00000 0.02403
|
||
|
37 6PY 0.00000 0.01983 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.02241 0.00000 0.00000 -0.09865 0.00000
|
||
|
39 7PX 0.00000 0.00000 -0.17861 0.00000 0.15747
|
||
|
40 7PY 0.00000 0.17861 0.00000 0.00000 0.00000
|
||
|
41 7PZ -0.19791 0.00000 0.00000 -1.11274 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.07237 0.00000 -0.08505
|
||
|
43 8PY 0.00000 -0.07237 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.06636 0.00000 0.00000 0.40936 0.00000
|
||
|
45 9PX 0.00000 0.00000 -0.01900 0.00000 -0.05173
|
||
|
46 9PY 0.00000 0.01900 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.26689 0.00000 0.00000 0.29191 0.00000
|
||
|
48 10D 0 0.04602 0.00000 0.00000 0.10157 0.00000
|
||
|
49 10D+1 0.00000 0.00000 -0.00885 0.00000 0.03474
|
||
|
50 10D-1 0.00000 0.00885 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 -0.02084 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.02084 0.00000 0.04561
|
||
|
53 11D 0 -0.11495 0.00000 0.00000 0.32729 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.12081 0.00000 -0.12076
|
||
|
55 11D-1 0.00000 -0.12081 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00735 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.00735 0.00000 -0.10552
|
||
|
58 12F 0 0.11204 0.00000 0.00000 -0.26150 0.00000
|
||
|
59 12F+1 0.00000 0.00000 -0.01958 0.00000 0.03890
|
||
|
60 12F-1 0.00000 0.01958 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.06156 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 -0.06156 0.00000 0.06524
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00924 0.00000 0.00000 0.02334 0.00000
|
||
|
65 3 H 1S 0.03076 -0.50104 0.00000 -0.59830 0.00000
|
||
|
66 2S 0.24896 1.57132 0.00000 0.44099 0.00000
|
||
|
67 3S 0.00868 0.19227 0.00000 0.25350 0.00000
|
||
|
68 4PX 0.00000 0.00000 -0.19674 0.00000 -0.28503
|
||
|
69 4PY -0.21424 0.32554 0.00000 0.37957 0.00000
|
||
|
70 4PZ 0.23009 0.42821 0.00000 -0.34032 0.00000
|
||
|
71 5PX 0.00000 0.00000 0.13774 0.00000 -1.03156
|
||
|
72 5PY -0.08407 -0.97376 0.00000 -0.60791 0.00000
|
||
|
73 5PZ 0.41439 0.98597 0.00000 0.09615 0.00000
|
||
|
74 6D 0 0.26064 0.23128 0.00000 -0.20259 0.00000
|
||
|
75 6D+1 0.00000 0.00000 -0.14275 0.00000 -0.05691
|
||
|
76 6D-1 -0.63889 -1.09843 0.00000 0.02309 0.00000
|
||
|
77 6D+2 -0.28125 -0.16322 0.00000 -0.24847 0.00000
|
||
|
78 6D-2 0.00000 0.00000 -0.05364 0.00000 0.97053
|
||
|
79 4 H 1S 0.03076 0.25052 0.43391 -0.59830 0.45953
|
||
|
80 2S 0.24896 -0.78566 -1.36081 0.44099 -2.44645
|
||
|
81 3S 0.00868 -0.09613 -0.16651 0.25350 -0.29940
|
||
|
82 4PX -0.18554 -0.05577 -0.29334 0.32872 -0.05645
|
||
|
83 4PY 0.10712 0.22894 0.05577 -0.18979 -0.13197
|
||
|
84 4PZ 0.23009 -0.21411 -0.37084 -0.34032 0.02389
|
||
|
85 5PX -0.07281 0.36201 0.76476 -0.52647 1.09283
|
||
|
86 5PY 0.04204 -0.34675 -0.36201 0.30395 -1.22652
|
||
|
87 5PZ 0.41439 -0.49299 -0.85388 0.09615 -0.04753
|
||
|
88 6D 0 0.26064 -0.11564 -0.20030 -0.20259 0.47760
|
||
|
89 6D+1 -0.55330 0.53745 0.78813 0.02000 0.03514
|
||
|
90 6D-1 0.31945 -0.16754 -0.53745 -0.01155 -0.05315
|
||
|
91 6D+2 0.14063 -0.00057 -0.09390 0.12424 0.17358
|
||
|
92 6D-2 -0.24357 0.09390 0.10900 -0.21518 0.66989
|
||
|
93 5 H 1S 0.03076 0.25052 -0.43391 -0.59830 -0.45953
|
||
|
94 2S 0.24896 -0.78566 1.36081 0.44099 2.44645
|
||
|
95 3S 0.00868 -0.09613 0.16651 0.25350 0.29940
|
||
|
96 4PX 0.18554 0.05577 -0.29334 -0.32872 -0.05645
|
||
|
97 4PY 0.10712 0.22894 -0.05577 -0.18979 0.13197
|
||
|
98 4PZ 0.23009 -0.21411 0.37084 -0.34032 -0.02389
|
||
|
99 5PX 0.07281 -0.36201 0.76476 0.52647 1.09283
|
||
|
100 5PY 0.04204 -0.34675 0.36201 0.30395 1.22652
|
||
|
101 5PZ 0.41439 -0.49299 0.85388 0.09615 0.04753
|
||
|
102 6D 0 0.26064 -0.11564 0.20030 -0.20259 -0.47760
|
||
|
103 6D+1 0.55330 -0.53745 0.78813 -0.02000 0.03514
|
||
|
104 6D-1 0.31945 -0.16754 0.53745 -0.01155 0.05315
|
||
|
105 6D+2 0.14063 -0.00057 0.09390 0.12424 -0.17358
|
||
|
106 6D-2 0.24357 -0.09390 0.10900 0.21518 0.66989
|
||
|
101 102 103 104 105
|
||
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 5.51546 5.53722 5.63247 6.14961 6.14961
|
||
|
1 1 C 1S 0.00000 0.00000 -0.04574 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 1.34185 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.25978 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 2.52610 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
|
||
|
6 5PY 0.18048 0.00000 0.00000 -0.02047 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.20885 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 5.34019
|
||
|
9 6PY 3.11228 0.00000 0.00000 -5.34019 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -2.22969 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.04509
|
||
|
12 7PY 0.68687 0.00000 0.00000 -1.04509 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.04858 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.15385 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.81564
|
||
|
16 8D-1 -0.55089 0.00000 0.00000 0.81564 0.00000
|
||
|
17 8D+2 0.17764 0.00000 0.00000 1.36020 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -1.36020
|
||
|
19 9D 0 0.00000 0.00000 -0.64785 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.96501
|
||
|
21 9D-1 -1.21038 0.00000 0.00000 0.96501 0.00000
|
||
|
22 9D+2 0.73477 0.00000 0.00000 1.84398 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.84398
|
||
|
24 10F 0 0.00000 0.00000 -0.35765 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.23643
|
||
|
26 10F-1 0.23857 0.00000 0.00000 0.23643 0.00000
|
||
|
27 10F+2 -0.50546 0.00000 0.00000 -0.78355 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.78355
|
||
|
29 10F+3 0.00000 1.76615 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.53247 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.02847 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 1.79458 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 2.61421 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 -2.58015 0.00000 0.00000
|
||
|
35 5S 0.00000 0.00000 -0.92513 0.00000 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
37 6PY 0.02403 0.00000 0.00000 -0.00021 0.00000
|
||
|
38 6PZ 0.00000 0.00000 -0.13788 0.00000 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.01402
|
||
|
40 7PY 0.15747 0.00000 0.00000 0.01402 0.00000
|
||
|
41 7PZ 0.00000 0.00000 -1.31128 0.00000 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00383
|
||
|
43 8PY -0.08505 0.00000 0.00000 -0.00383 0.00000
|
||
|
44 8PZ 0.00000 0.00000 0.58162 0.00000 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.11264
|
||
|
46 9PY -0.05173 0.00000 0.00000 0.11264 0.00000
|
||
|
47 9PZ 0.00000 0.00000 0.35368 0.00000 0.00000
|
||
|
48 10D 0 0.00000 0.00000 0.06170 0.00000 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00238
|
||
|
50 10D-1 0.03474 0.00000 0.00000 0.00238 0.00000
|
||
|
51 10D+2 0.04561 0.00000 0.00000 -0.00532 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00532
|
||
|
53 11D 0 0.00000 0.00000 0.53687 0.00000 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.04089
|
||
|
55 11D-1 -0.12076 0.00000 0.00000 -0.04089 0.00000
|
||
|
56 11D+2 -0.10552 0.00000 0.00000 -0.02342 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.02342
|
||
|
58 12F 0 0.00000 0.00000 -0.35857 0.00000 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00679
|
||
|
60 12F-1 0.03890 0.00000 0.00000 0.00679 0.00000
|
||
|
61 12F+2 0.06524 0.00000 0.00000 0.00874 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00874
|
||
|
63 12F+3 0.00000 -0.03134 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 -0.02815 0.00000 0.00000
|
||
|
65 3 H 1S 0.53062 0.00000 0.52227 0.40998 0.00000
|
||
|
66 2S -2.82491 0.00000 -1.89801 5.54150 0.00000
|
||
|
67 3S -0.34571 0.00000 -0.25216 0.23672 0.00000
|
||
|
68 4PX 0.00000 0.63323 0.00000 0.00000 0.17628
|
||
|
69 4PY 0.01975 0.00000 -0.07038 -1.16753 0.00000
|
||
|
70 4PZ 0.02759 0.00000 0.12807 0.30792 0.00000
|
||
|
71 5PX 0.00000 0.27605 0.00000 0.00000 0.07871
|
||
|
72 5PY 1.80096 0.00000 1.03569 -2.30478 0.00000
|
||
|
73 5PZ -0.05488 0.00000 -0.21676 0.82349 0.00000
|
||
|
74 6D 0 0.55148 0.00000 0.37962 -0.34484 0.00000
|
||
|
75 6D+1 0.00000 0.47085 0.00000 0.00000 0.05160
|
||
|
76 6D-1 0.06583 0.00000 0.12970 -0.46031 0.00000
|
||
|
77 6D+2 0.56967 0.00000 0.39313 -0.81557 0.00000
|
||
|
78 6D-2 0.00000 -0.63266 0.00000 0.00000 -0.25891
|
||
|
79 4 H 1S -0.26531 0.00000 0.52227 -0.20499 -0.35505
|
||
|
80 2S 1.41246 0.00000 -1.89801 -2.77075 -4.79908
|
||
|
81 3S 0.17286 0.00000 -0.25216 -0.11836 -0.20501
|
||
|
82 4PX -0.13197 -0.31661 -0.06095 0.42922 0.91971
|
||
|
83 4PY -0.20884 -0.54839 0.03519 -0.42409 -0.42922
|
||
|
84 4PZ -0.01380 0.00000 0.12807 -0.15396 -0.26666
|
||
|
85 5PX -1.22652 -0.13803 0.89693 0.96392 1.74826
|
||
|
86 5PY -0.32343 -0.23907 -0.51785 -0.63523 -0.96392
|
||
|
87 5PZ 0.02744 0.00000 -0.21676 -0.41174 -0.71316
|
||
|
88 6D 0 -0.27574 0.00000 0.37962 0.17242 0.29864
|
||
|
89 6D+1 -0.05315 -0.23542 0.11232 0.17698 0.35813
|
||
|
90 6D-1 -0.02622 -0.40777 -0.06485 -0.15378 -0.17698
|
||
|
91 6D+2 0.87032 0.54790 -0.19656 -0.00971 -0.46527
|
||
|
92 6D-2 0.17358 0.31633 0.34046 0.46527 0.54695
|
||
|
93 5 H 1S -0.26531 0.00000 0.52227 -0.20499 0.35505
|
||
|
94 2S 1.41246 0.00000 -1.89801 -2.77075 4.79908
|
||
|
95 3S 0.17286 0.00000 -0.25216 -0.11836 0.20501
|
||
|
96 4PX 0.13197 -0.31661 0.06095 -0.42922 0.91971
|
||
|
97 4PY -0.20884 0.54839 0.03519 -0.42409 0.42922
|
||
|
98 4PZ -0.01380 0.00000 0.12807 -0.15396 0.26666
|
||
|
99 5PX 1.22652 -0.13803 -0.89693 -0.96392 1.74826
|
||
|
100 5PY -0.32343 0.23907 -0.51785 -0.63523 0.96392
|
||
|
101 5PZ 0.02744 0.00000 -0.21676 -0.41174 0.71316
|
||
|
102 6D 0 -0.27574 0.00000 0.37962 0.17242 -0.29864
|
||
|
103 6D+1 0.05315 -0.23542 -0.11232 -0.17698 0.35813
|
||
|
104 6D-1 -0.02622 0.40777 -0.06485 -0.15378 0.17698
|
||
|
105 6D+2 0.87032 -0.54790 -0.19656 -0.00971 0.46527
|
||
|
106 6D-2 -0.17358 0.31633 -0.34046 -0.46527 0.54695
|
||
|
106
|
||
|
(A1)--V
|
||
|
Eigenvalues -- 13.10484
|
||
|
1 1 C 1S 2.32252
|
||
|
2 2S 11.66661
|
||
|
3 3S -2.61907
|
||
|
4 4S 6.26573
|
||
|
5 5PX 0.00000
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.09021
|
||
|
8 6PX 0.00000
|
||
|
9 6PY 0.00000
|
||
|
10 6PZ -3.29145
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000
|
||
|
13 7PZ -0.67493
|
||
|
14 8D 0 -0.57040
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 -1.43581
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000
|
||
|
23 9D-2 0.00000
|
||
|
24 10F 0 0.66177
|
||
|
25 10F+1 0.00000
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000
|
||
|
28 10F-2 0.00000
|
||
|
29 10F+3 0.00000
|
||
|
30 10F-3 -1.01287
|
||
|
31 2 Cl 1S 0.00500
|
||
|
32 2S 0.02562
|
||
|
33 3S 0.17032
|
||
|
34 4S 0.11208
|
||
|
35 5S -0.68215
|
||
|
36 6PX 0.00000
|
||
|
37 6PY 0.00000
|
||
|
38 6PZ 0.03429
|
||
|
39 7PX 0.00000
|
||
|
40 7PY 0.00000
|
||
|
41 7PZ 0.26122
|
||
|
42 8PX 0.00000
|
||
|
43 8PY 0.00000
|
||
|
44 8PZ -0.19542
|
||
|
45 9PX 0.00000
|
||
|
46 9PY 0.00000
|
||
|
47 9PZ 0.27235
|
||
|
48 10D 0 0.03630
|
||
|
49 10D+1 0.00000
|
||
|
50 10D-1 0.00000
|
||
|
51 10D+2 0.00000
|
||
|
52 10D-2 0.00000
|
||
|
53 11D 0 -0.20463
|
||
|
54 11D+1 0.00000
|
||
|
55 11D-1 0.00000
|
||
|
56 11D+2 0.00000
|
||
|
57 11D-2 0.00000
|
||
|
58 12F 0 0.13521
|
||
|
59 12F+1 0.00000
|
||
|
60 12F-1 0.00000
|
||
|
61 12F+2 0.00000
|
||
|
62 12F-2 0.00000
|
||
|
63 12F+3 0.00000
|
||
|
64 12F-3 -0.03175
|
||
|
65 3 H 1S -0.11012
|
||
|
66 2S -5.47974
|
||
|
67 3S -0.76850
|
||
|
68 4PX 0.00000
|
||
|
69 4PY 0.57657
|
||
|
70 4PZ -0.19718
|
||
|
71 5PX 0.00000
|
||
|
72 5PY 2.62516
|
||
|
73 5PZ -0.83293
|
||
|
74 6D 0 0.25814
|
||
|
75 6D+1 0.00000
|
||
|
76 6D-1 0.34806
|
||
|
77 6D+2 0.52478
|
||
|
78 6D-2 0.00000
|
||
|
79 4 H 1S -0.11012
|
||
|
80 2S -5.47974
|
||
|
81 3S -0.76850
|
||
|
82 4PX 0.49933
|
||
|
83 4PY -0.28829
|
||
|
84 4PZ -0.19718
|
||
|
85 5PX 2.27345
|
||
|
86 5PY -1.31258
|
||
|
87 5PZ -0.83293
|
||
|
88 6D 0 0.25814
|
||
|
89 6D+1 0.30143
|
||
|
90 6D-1 -0.17403
|
||
|
91 6D+2 -0.26239
|
||
|
92 6D-2 0.45447
|
||
|
93 5 H 1S -0.11012
|
||
|
94 2S -5.47974
|
||
|
95 3S -0.76850
|
||
|
96 4PX -0.49933
|
||
|
97 4PY -0.28829
|
||
|
98 4PZ -0.19718
|
||
|
99 5PX -2.27345
|
||
|
100 5PY -1.31258
|
||
|
101 5PZ -0.83293
|
||
|
102 6D 0 0.25814
|
||
|
103 6D+1 -0.30143
|
||
|
104 6D-1 -0.17403
|
||
|
105 6D+2 -0.26239
|
||
|
106 6D-2 -0.45447
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98985
|
||
|
2 2S -0.08506 0.19357
|
||
|
3 3S 0.02359 0.04091 0.01048
|
||
|
4 4S -0.02616 0.07687 0.01678 0.03272
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06088
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00646 -0.01217 -0.00328 -0.01096 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07459
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00278 -0.01113 -0.00352 -0.01314 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03289
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00329 -0.00948 -0.00239 -0.00646 0.00000
|
||
|
14 8D 0 0.00050 -0.00200 -0.00053 -0.00156 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00232
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00382
|
||
|
19 9D 0 -0.00005 -0.00262 -0.00077 -0.00244 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00144
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00446
|
||
|
24 10F 0 -0.00093 0.00288 0.00060 0.00091 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00041 -0.00257 -0.00058 -0.00109 0.00000
|
||
|
31 2 Cl 1S -0.00015 -0.00003 -0.00018 -0.00294 0.00000
|
||
|
32 2S 0.00013 0.00168 0.00106 0.01150 0.00000
|
||
|
33 3S -0.00036 -0.00071 -0.00188 -0.02252 0.00000
|
||
|
34 4S 0.00060 -0.00285 -0.00081 -0.00346 0.00000
|
||
|
35 5S 0.00686 -0.01699 -0.00452 -0.01988 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00249
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.00970 0.02504 0.00518 0.00240 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00508
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.01783 -0.05009 -0.00942 -0.01066 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00340
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00876 -0.02238 -0.00416 -0.00514 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.01423
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00497 -0.01451 -0.00248 -0.00149 0.00000
|
||
|
48 10D 0 -0.00269 0.00705 0.00139 0.00191 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00309
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
53 11D 0 -0.00258 0.00866 0.00172 0.00229 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00377
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
58 12F 0 0.00071 -0.00228 -0.00044 -0.00046 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00001 -0.00003 -0.00001 -0.00002 0.00000
|
||
|
65 3 H 1S -0.01536 0.03813 0.00831 0.01674 0.00000
|
||
|
66 2S -0.01950 0.04546 0.00986 0.01997 0.00000
|
||
|
67 3S -0.00264 0.00427 0.00099 0.00251 0.00000
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00116
|
||
|
69 4PY 0.00176 -0.00370 -0.00080 -0.00164 0.00000
|
||
|
70 4PZ -0.00053 0.00105 0.00021 0.00035 0.00000
|
||
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00291
|
||
|
72 5PY 0.00148 -0.00253 -0.00053 -0.00105 0.00000
|
||
|
73 5PZ -0.00037 0.00075 0.00012 0.00000 0.00000
|
||
|
74 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00000
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
76 6D-1 0.00025 -0.00036 -0.00007 -0.00010 0.00000
|
||
|
77 6D+2 0.00038 -0.00054 -0.00011 -0.00024 0.00000
|
||
|
78 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00052
|
||
|
79 4 H 1S -0.01536 0.03813 0.00831 0.01674 0.03533
|
||
|
80 2S -0.01950 0.04546 0.00986 0.01997 0.05689
|
||
|
81 3S -0.00264 0.00427 0.00099 0.00251 0.02106
|
||
|
82 4PX 0.00153 -0.00321 -0.00069 -0.00142 -0.00218
|
||
|
83 4PY -0.00088 0.00185 0.00040 0.00082 0.00193
|
||
|
84 4PZ -0.00053 0.00105 0.00021 0.00035 0.00134
|
||
|
85 5PX 0.00128 -0.00219 -0.00045 -0.00091 -0.00259
|
||
|
86 5PY -0.00074 0.00126 0.00026 0.00052 0.00317
|
||
|
87 5PZ -0.00037 0.00075 0.00012 0.00000 0.00121
|
||
|
88 6D 0 0.00016 -0.00017 -0.00004 -0.00011 -0.00027
|
||
|
89 6D+1 0.00022 -0.00031 -0.00006 -0.00008 -0.00047
|
||
|
90 6D-1 -0.00013 0.00018 0.00003 0.00005 0.00033
|
||
|
91 6D+2 -0.00019 0.00027 0.00006 0.00012 0.00011
|
||
|
92 6D-2 0.00032 -0.00047 -0.00010 -0.00021 -0.00072
|
||
|
93 5 H 1S -0.01536 0.03813 0.00831 0.01674 -0.03533
|
||
|
94 2S -0.01950 0.04546 0.00986 0.01997 -0.05689
|
||
|
95 3S -0.00264 0.00427 0.00099 0.00251 -0.02106
|
||
|
96 4PX -0.00153 0.00321 0.00069 0.00142 -0.00218
|
||
|
97 4PY -0.00088 0.00185 0.00040 0.00082 -0.00193
|
||
|
98 4PZ -0.00053 0.00105 0.00021 0.00035 -0.00134
|
||
|
99 5PX -0.00128 0.00219 0.00045 0.00091 -0.00259
|
||
|
100 5PY -0.00074 0.00126 0.00026 0.00052 -0.00317
|
||
|
101 5PZ -0.00037 0.00075 0.00012 0.00000 -0.00121
|
||
|
102 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00027
|
||
|
103 6D+1 -0.00022 0.00031 0.00006 0.00008 -0.00047
|
||
|
104 6D-1 -0.00013 0.00018 0.00003 0.00005 -0.00033
|
||
|
105 6D+2 -0.00019 0.00027 0.00006 0.00012 -0.00011
|
||
|
106 6D-2 -0.00032 0.00047 0.00010 0.00021 -0.00072
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.06088
|
||
|
7 5PZ 0.00000 0.03604
|
||
|
8 6PX 0.00000 0.00000 0.09140
|
||
|
9 6PY 0.07459 0.00000 0.00000 0.09140
|
||
|
10 6PZ 0.00000 0.05116 0.00000 0.00000 0.07285
|
||
|
11 7PX 0.00000 0.00000 0.04027 0.00000 0.00000
|
||
|
12 7PY 0.03289 0.00000 0.00000 0.04027 0.00000
|
||
|
13 7PZ 0.00000 0.01763 0.00000 0.00000 0.02494
|
||
|
14 8D 0 0.00000 0.00384 0.00000 0.00000 0.00543
|
||
|
15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
|
||
|
16 8D-1 -0.00232 0.00000 0.00000 -0.00282 0.00000
|
||
|
17 8D+2 -0.00382 0.00000 0.00000 -0.00467 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.00467 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00677 0.00000 0.00000 0.00959
|
||
|
20 9D+1 0.00000 0.00000 -0.00169 0.00000 0.00000
|
||
|
21 9D-1 -0.00144 0.00000 0.00000 -0.00169 0.00000
|
||
|
22 9D+2 -0.00446 0.00000 0.00000 -0.00547 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00547 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00075 0.00000 0.00000 0.00116
|
||
|
25 10F+1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
26 10F-1 0.00029 0.00000 0.00000 0.00037 0.00000
|
||
|
27 10F+2 0.00002 0.00000 0.00000 0.00002 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00059 0.00000 0.00000 0.00077
|
||
|
31 2 Cl 1S 0.00000 0.00239 0.00000 0.00000 0.00290
|
||
|
32 2S 0.00000 -0.00781 0.00000 0.00000 -0.00949
|
||
|
33 3S 0.00000 0.01694 0.00000 0.00000 0.02307
|
||
|
34 4S 0.00000 0.00005 0.00000 0.00000 -0.00006
|
||
|
35 5S 0.00000 0.00001 0.00000 0.00000 -0.00133
|
||
|
36 6PX 0.00000 0.00000 0.00234 0.00000 0.00000
|
||
|
37 6PY 0.00249 0.00000 0.00000 0.00234 0.00000
|
||
|
38 6PZ 0.00000 0.03502 0.00000 0.00000 0.04821
|
||
|
39 7PX 0.00000 0.00000 -0.00455 0.00000 0.00000
|
||
|
40 7PY -0.00508 0.00000 0.00000 -0.00455 0.00000
|
||
|
41 7PZ 0.00000 -0.07324 0.00000 0.00000 -0.10661
|
||
|
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97 4PY -0.00056 0.00003 -0.00004 -0.00004 0.00006
|
||
|
98 4PZ -0.00035 0.00001 -0.00004 -0.00001 0.00001
|
||
|
99 5PX -0.00015 -0.00005 -0.00006 -0.00001 -0.00008
|
||
|
100 5PY -0.00123 0.00012 -0.00009 -0.00008 0.00018
|
||
|
101 5PZ -0.00067 0.00005 -0.00006 0.00001 0.00003
|
||
|
102 6D 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
103 6D+1 -0.00013 0.00001 -0.00002 0.00000 0.00000
|
||
|
104 6D-1 -0.00011 0.00001 -0.00001 0.00000 0.00001
|
||
|
105 6D+2 0.00009 -0.00002 0.00000 0.00001 -0.00003
|
||
|
106 6D-2 -0.00019 0.00001 -0.00002 -0.00001 0.00002
|
||
|
86 87 88 89 90
|
||
|
86 5PY 0.00019
|
||
|
87 5PZ 0.00004 0.00016
|
||
|
88 6D 0 -0.00001 0.00001 0.00000
|
||
|
89 6D+1 -0.00002 -0.00003 0.00000 0.00001
|
||
|
90 6D-1 0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
91 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
92 6D-2 -0.00004 -0.00001 0.00000 0.00001 0.00000
|
||
|
93 5 H 1S -0.00190 -0.00084 0.00000 0.00016 -0.00016
|
||
|
94 2S -0.00317 -0.00123 0.00005 0.00026 -0.00026
|
||
|
95 3S -0.00123 -0.00067 0.00001 0.00013 -0.00011
|
||
|
96 4PX -0.00012 -0.00005 0.00000 0.00001 -0.00001
|
||
|
97 4PY -0.00009 -0.00006 0.00000 0.00002 -0.00001
|
||
|
98 4PZ -0.00008 0.00001 0.00001 0.00000 0.00000
|
||
|
99 5PX -0.00018 -0.00003 0.00000 0.00000 -0.00001
|
||
|
100 5PY -0.00014 -0.00008 0.00001 0.00003 -0.00002
|
||
|
101 5PZ -0.00008 0.00011 0.00002 -0.00001 0.00000
|
||
|
102 6D 0 0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
103 6D+1 -0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
104 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
105 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
106 6D-2 -0.00004 -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 0.00020 0.00025 0.03732
|
||
|
94 2S 0.00029 0.00046 0.05625 0.08614
|
||
|
95 3S 0.00009 0.00019 0.01926 0.03046 0.01234
|
||
|
96 4PX 0.00002 0.00001 0.00274 0.00409 0.00136
|
||
|
97 4PY 0.00000 0.00002 0.00158 0.00236 0.00079
|
||
|
98 4PZ 0.00001 0.00001 0.00112 0.00175 0.00053
|
||
|
99 5PX 0.00003 0.00002 0.00308 0.00474 0.00163
|
||
|
100 5PY -0.00001 0.00004 0.00178 0.00274 0.00094
|
||
|
101 5PZ 0.00000 0.00002 0.00056 0.00104 0.00018
|
||
|
102 6D 0 0.00000 0.00000 -0.00032 -0.00048 -0.00020
|
||
|
103 6D+1 0.00000 0.00000 0.00038 0.00061 0.00018
|
||
|
104 6D-1 0.00000 0.00000 0.00022 0.00035 0.00010
|
||
|
105 6D+2 0.00001 0.00000 0.00033 0.00051 0.00018
|
||
|
106 6D-2 0.00000 0.00001 0.00058 0.00088 0.00031
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00021
|
||
|
97 4PY 0.00011 0.00008
|
||
|
98 4PZ 0.00008 0.00005 0.00005
|
||
|
99 5PX 0.00024 0.00010 0.00011 0.00030
|
||
|
100 5PY 0.00010 0.00012 0.00006 0.00010 0.00019
|
||
|
101 5PZ 0.00003 0.00002 0.00006 0.00008 0.00004
|
||
|
102 6D 0 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001
|
||
|
103 6D+1 0.00003 0.00001 0.00002 0.00004 0.00002
|
||
|
104 6D-1 0.00001 0.00001 0.00001 0.00002 0.00002
|
||
|
105 6D+2 0.00003 0.00001 0.00001 0.00004 0.00000
|
||
|
106 6D-2 0.00004 0.00003 0.00002 0.00004 0.00004
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00016
|
||
|
102 6D 0 0.00001 0.00000
|
||
|
103 6D+1 0.00003 0.00000 0.00001
|
||
|
104 6D-1 0.00002 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
106 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
106
|
||
|
106 6D-2 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98985
|
||
|
2 2S -0.08506 0.19357
|
||
|
3 3S 0.02359 0.04091 0.01048
|
||
|
4 4S -0.02616 0.07687 0.01678 0.03272
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06088
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00646 -0.01217 -0.00328 -0.01096 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07459
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00278 -0.01113 -0.00352 -0.01314 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03289
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00329 -0.00948 -0.00239 -0.00646 0.00000
|
||
|
14 8D 0 0.00050 -0.00200 -0.00053 -0.00156 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00232
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00382
|
||
|
19 9D 0 -0.00005 -0.00262 -0.00077 -0.00244 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00144
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00446
|
||
|
24 10F 0 -0.00093 0.00288 0.00060 0.00091 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00041 -0.00257 -0.00058 -0.00109 0.00000
|
||
|
31 2 Cl 1S -0.00015 -0.00003 -0.00018 -0.00294 0.00000
|
||
|
32 2S 0.00013 0.00168 0.00106 0.01150 0.00000
|
||
|
33 3S -0.00036 -0.00071 -0.00188 -0.02252 0.00000
|
||
|
34 4S 0.00060 -0.00285 -0.00081 -0.00346 0.00000
|
||
|
35 5S 0.00686 -0.01699 -0.00452 -0.01988 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00249
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ -0.00970 0.02504 0.00518 0.00240 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00508
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ 0.01783 -0.05009 -0.00942 -0.01066 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00340
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00876 -0.02238 -0.00416 -0.00514 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.01423
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ 0.00497 -0.01451 -0.00248 -0.00149 0.00000
|
||
|
48 10D 0 -0.00269 0.00705 0.00139 0.00191 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00309
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
53 11D 0 -0.00258 0.00866 0.00172 0.00229 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00377
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
58 12F 0 0.00071 -0.00228 -0.00044 -0.00046 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00001 -0.00003 -0.00001 -0.00002 0.00000
|
||
|
65 3 H 1S -0.01536 0.03813 0.00831 0.01674 0.00000
|
||
|
66 2S -0.01950 0.04546 0.00986 0.01997 0.00000
|
||
|
67 3S -0.00264 0.00427 0.00099 0.00251 0.00000
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00116
|
||
|
69 4PY 0.00176 -0.00370 -0.00080 -0.00164 0.00000
|
||
|
70 4PZ -0.00053 0.00105 0.00021 0.00035 0.00000
|
||
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00291
|
||
|
72 5PY 0.00148 -0.00253 -0.00053 -0.00105 0.00000
|
||
|
73 5PZ -0.00037 0.00075 0.00012 0.00000 0.00000
|
||
|
74 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00000
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
76 6D-1 0.00025 -0.00036 -0.00007 -0.00010 0.00000
|
||
|
77 6D+2 0.00038 -0.00054 -0.00011 -0.00024 0.00000
|
||
|
78 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00052
|
||
|
79 4 H 1S -0.01536 0.03813 0.00831 0.01674 0.03533
|
||
|
80 2S -0.01950 0.04546 0.00986 0.01997 0.05689
|
||
|
81 3S -0.00264 0.00427 0.00099 0.00251 0.02106
|
||
|
82 4PX 0.00153 -0.00321 -0.00069 -0.00142 -0.00218
|
||
|
83 4PY -0.00088 0.00185 0.00040 0.00082 0.00193
|
||
|
84 4PZ -0.00053 0.00105 0.00021 0.00035 0.00134
|
||
|
85 5PX 0.00128 -0.00219 -0.00045 -0.00091 -0.00259
|
||
|
86 5PY -0.00074 0.00126 0.00026 0.00052 0.00317
|
||
|
87 5PZ -0.00037 0.00075 0.00012 0.00000 0.00121
|
||
|
88 6D 0 0.00016 -0.00017 -0.00004 -0.00011 -0.00027
|
||
|
89 6D+1 0.00022 -0.00031 -0.00006 -0.00008 -0.00047
|
||
|
90 6D-1 -0.00013 0.00018 0.00003 0.00005 0.00033
|
||
|
91 6D+2 -0.00019 0.00027 0.00006 0.00012 0.00011
|
||
|
92 6D-2 0.00032 -0.00047 -0.00010 -0.00021 -0.00072
|
||
|
93 5 H 1S -0.01536 0.03813 0.00831 0.01674 -0.03533
|
||
|
94 2S -0.01950 0.04546 0.00986 0.01997 -0.05689
|
||
|
95 3S -0.00264 0.00427 0.00099 0.00251 -0.02106
|
||
|
96 4PX -0.00153 0.00321 0.00069 0.00142 -0.00218
|
||
|
97 4PY -0.00088 0.00185 0.00040 0.00082 -0.00193
|
||
|
98 4PZ -0.00053 0.00105 0.00021 0.00035 -0.00134
|
||
|
99 5PX -0.00128 0.00219 0.00045 0.00091 -0.00259
|
||
|
100 5PY -0.00074 0.00126 0.00026 0.00052 -0.00317
|
||
|
101 5PZ -0.00037 0.00075 0.00012 0.00000 -0.00121
|
||
|
102 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00027
|
||
|
103 6D+1 -0.00022 0.00031 0.00006 0.00008 -0.00047
|
||
|
104 6D-1 -0.00013 0.00018 0.00003 0.00005 -0.00033
|
||
|
105 6D+2 -0.00019 0.00027 0.00006 0.00012 -0.00011
|
||
|
106 6D-2 -0.00032 0.00047 0.00010 0.00021 -0.00072
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.06088
|
||
|
7 5PZ 0.00000 0.03604
|
||
|
8 6PX 0.00000 0.00000 0.09140
|
||
|
9 6PY 0.07459 0.00000 0.00000 0.09140
|
||
|
10 6PZ 0.00000 0.05116 0.00000 0.00000 0.07285
|
||
|
11 7PX 0.00000 0.00000 0.04027 0.00000 0.00000
|
||
|
12 7PY 0.03289 0.00000 0.00000 0.04027 0.00000
|
||
|
13 7PZ 0.00000 0.01763 0.00000 0.00000 0.02494
|
||
|
14 8D 0 0.00000 0.00384 0.00000 0.00000 0.00543
|
||
|
15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
|
||
|
16 8D-1 -0.00232 0.00000 0.00000 -0.00282 0.00000
|
||
|
17 8D+2 -0.00382 0.00000 0.00000 -0.00467 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.00467 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00677 0.00000 0.00000 0.00959
|
||
|
20 9D+1 0.00000 0.00000 -0.00169 0.00000 0.00000
|
||
|
21 9D-1 -0.00144 0.00000 0.00000 -0.00169 0.00000
|
||
|
22 9D+2 -0.00446 0.00000 0.00000 -0.00547 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00547 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00075 0.00000 0.00000 0.00116
|
||
|
25 10F+1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
26 10F-1 0.00029 0.00000 0.00000 0.00037 0.00000
|
||
|
27 10F+2 0.00002 0.00000 0.00000 0.00002 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00059 0.00000 0.00000 0.00077
|
||
|
31 2 Cl 1S 0.00000 0.00239 0.00000 0.00000 0.00290
|
||
|
32 2S 0.00000 -0.00781 0.00000 0.00000 -0.00949
|
||
|
33 3S 0.00000 0.01694 0.00000 0.00000 0.02307
|
||
|
34 4S 0.00000 0.00005 0.00000 0.00000 -0.00006
|
||
|
35 5S 0.00000 0.00001 0.00000 0.00000 -0.00133
|
||
|
36 6PX 0.00000 0.00000 0.00234 0.00000 0.00000
|
||
|
37 6PY 0.00249 0.00000 0.00000 0.00234 0.00000
|
||
|
38 6PZ 0.00000 0.03502 0.00000 0.00000 0.04821
|
||
|
39 7PX 0.00000 0.00000 -0.00455 0.00000 0.00000
|
||
|
40 7PY -0.00508 0.00000 0.00000 -0.00455 0.00000
|
||
|
41 7PZ 0.00000 -0.07324 0.00000 0.00000 -0.10661
|
||
|
42 8PX 0.00000 0.00000 -0.00337 0.00000 0.00000
|
||
|
43 8PY -0.00340 0.00000 0.00000 -0.00337 0.00000
|
||
|
44 8PZ 0.00000 -0.03228 0.00000 0.00000 -0.04719
|
||
|
45 9PX 0.00000 0.00000 -0.01629 0.00000 0.00000
|
||
|
46 9PY -0.01423 0.00000 0.00000 -0.01629 0.00000
|
||
|
47 9PZ 0.00000 -0.03713 0.00000 0.00000 -0.05373
|
||
|
48 10D 0 0.00000 0.00544 0.00000 0.00000 0.00802
|
||
|
49 10D+1 0.00000 0.00000 -0.00379 0.00000 0.00000
|
||
|
50 10D-1 -0.00309 0.00000 0.00000 -0.00379 0.00000
|
||
|
51 10D+2 -0.00019 0.00000 0.00000 -0.00023 0.00000
|
||
|
52 10D-2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00815 0.00000 0.00000 0.01195
|
||
|
54 11D+1 0.00000 0.00000 -0.00465 0.00000 0.00000
|
||
|
55 11D-1 -0.00377 0.00000 0.00000 -0.00465 0.00000
|
||
|
56 11D+2 -0.00038 0.00000 0.00000 -0.00046 0.00000
|
||
|
57 11D-2 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
58 12F 0 0.00000 -0.00238 0.00000 0.00000 -0.00348
|
||
|
59 12F+1 0.00000 0.00000 0.00151 0.00000 0.00000
|
||
|
60 12F-1 0.00122 0.00000 0.00000 0.00151 0.00000
|
||
|
61 12F+2 0.00015 0.00000 0.00000 0.00019 0.00000
|
||
|
62 12F-2 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
65 3 H 1S 0.04079 -0.01142 0.00000 0.04994 -0.01511
|
||
|
66 2S 0.06569 -0.01405 0.00000 0.08039 -0.01863
|
||
|
67 3S 0.02432 -0.00686 0.00000 0.02969 -0.00970
|
||
|
68 4PX 0.00000 0.00000 0.00142 0.00000 0.00000
|
||
|
69 4PY -0.00329 0.00111 0.00000 -0.00403 0.00147
|
||
|
70 4PZ 0.00154 0.00036 0.00000 0.00189 0.00055
|
||
|
71 5PX 0.00000 0.00000 0.00356 0.00000 0.00000
|
||
|
72 5PY -0.00443 0.00053 0.00000 -0.00543 0.00067
|
||
|
73 5PZ 0.00140 0.00199 0.00000 0.00171 0.00287
|
||
|
74 6D 0 -0.00031 0.00029 0.00000 -0.00038 0.00041
|
||
|
75 6D+1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
76 6D-1 -0.00066 -0.00026 0.00000 -0.00081 -0.00038
|
||
|
77 6D+2 -0.00078 0.00017 0.00000 -0.00096 0.00022
|
||
|
78 6D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
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97 4PY 0.00000 0.00002 0.00158 0.00236 0.00079
|
||
|
98 4PZ 0.00001 0.00001 0.00112 0.00175 0.00053
|
||
|
99 5PX 0.00003 0.00002 0.00308 0.00474 0.00163
|
||
|
100 5PY -0.00001 0.00004 0.00178 0.00274 0.00094
|
||
|
101 5PZ 0.00000 0.00002 0.00056 0.00104 0.00018
|
||
|
102 6D 0 0.00000 0.00000 -0.00032 -0.00048 -0.00020
|
||
|
103 6D+1 0.00000 0.00000 0.00038 0.00061 0.00018
|
||
|
104 6D-1 0.00000 0.00000 0.00022 0.00035 0.00010
|
||
|
105 6D+2 0.00001 0.00000 0.00033 0.00051 0.00018
|
||
|
106 6D-2 0.00000 0.00001 0.00058 0.00088 0.00031
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00021
|
||
|
97 4PY 0.00011 0.00008
|
||
|
98 4PZ 0.00008 0.00005 0.00005
|
||
|
99 5PX 0.00024 0.00010 0.00011 0.00030
|
||
|
100 5PY 0.00010 0.00012 0.00006 0.00010 0.00019
|
||
|
101 5PZ 0.00003 0.00002 0.00006 0.00008 0.00004
|
||
|
102 6D 0 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001
|
||
|
103 6D+1 0.00003 0.00001 0.00002 0.00004 0.00002
|
||
|
104 6D-1 0.00001 0.00001 0.00001 0.00002 0.00002
|
||
|
105 6D+2 0.00003 0.00001 0.00001 0.00004 0.00000
|
||
|
106 6D-2 0.00004 0.00003 0.00002 0.00004 0.00004
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00016
|
||
|
102 6D 0 0.00001 0.00000
|
||
|
103 6D+1 0.00003 0.00000 0.00001
|
||
|
104 6D-1 0.00002 0.00000 0.00000 0.00000
|
||
|
105 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
106 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
106
|
||
|
106 6D-2 0.00001
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.97969
|
||
|
2 2S -0.01758 0.38715
|
||
|
3 3S 0.02439 0.06260 0.02096
|
||
|
4 4S -0.00772 0.12834 0.01798 0.06544
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12175
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09123
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01460
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
32 2S 0.00000 0.00004 0.00000 0.00124 0.00000
|
||
|
33 3S 0.00000 -0.00017 -0.00013 -0.01173 0.00000
|
||
|
34 4S 0.00000 -0.00024 -0.00001 -0.00096 0.00000
|
||
|
35 5S 0.00039 -0.00852 -0.00112 -0.01718 0.00000
|
||
|
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PZ 0.00000 -0.00042 0.00000 -0.00008 0.00000
|
||
|
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PZ -0.00072 0.02494 0.00219 0.00602 0.00000
|
||
|
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8PZ 0.00000 0.00321 0.00010 0.00106 0.00000
|
||
|
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.00174
|
||
|
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9PZ -0.00082 0.01458 0.00154 0.00172 0.00000
|
||
|
48 10D 0 0.00000 0.00101 0.00006 0.00017 0.00000
|
||
|
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 -0.00029 0.00552 0.00079 0.00089 0.00000
|
||
|
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00059
|
||
|
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 -0.00002 0.00051 0.00008 0.00003 0.00000
|
||
|
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S -0.00029 0.01806 0.00170 0.00878 0.00000
|
||
|
66 2S -0.00299 0.04470 0.00593 0.02311 0.00000
|
||
|
67 3S -0.00043 0.00469 0.00063 0.00390 0.00000
|
||
|
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
69 4PY -0.00008 0.00155 0.00027 0.00032 0.00000
|
||
|
70 4PZ -0.00001 0.00015 0.00002 0.00002 0.00000
|
||
|
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00101
|
||
|
72 5PY -0.00045 0.00263 0.00050 0.00068 0.00000
|
||
|
73 5PZ -0.00004 0.00026 0.00004 0.00000 0.00000
|
||
|
74 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00000
|
||
|
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 6D-1 -0.00003 0.00006 0.00002 0.00000 0.00000
|
||
|
77 6D+2 -0.00006 0.00013 0.00005 0.00001 0.00000
|
||
|
78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
79 4 H 1S -0.00029 0.01806 0.00170 0.00878 0.00812
|
||
|
80 2S -0.00299 0.04470 0.00593 0.02311 0.01991
|
||
|
81 3S -0.00043 0.00469 0.00063 0.00390 0.00286
|
||
|
82 4PX -0.00006 0.00117 0.00020 0.00024 0.00066
|
||
|
83 4PY -0.00002 0.00039 0.00007 0.00008 0.00046
|
||
|
84 4PZ -0.00001 0.00015 0.00002 0.00002 0.00021
|
||
|
85 5PX -0.00034 0.00198 0.00037 0.00051 0.00064
|
||
|
86 5PY -0.00011 0.00066 0.00012 0.00017 0.00109
|
||
|
87 5PZ -0.00004 0.00026 0.00004 0.00000 0.00027
|
||
|
88 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00003
|
||
|
89 6D+1 -0.00002 0.00004 0.00001 0.00000 0.00013
|
||
|
90 6D-1 -0.00001 0.00001 0.00000 0.00000 0.00007
|
||
|
91 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
||
|
92 6D-2 -0.00004 0.00010 0.00004 0.00001 0.00029
|
||
|
93 5 H 1S -0.00029 0.01806 0.00170 0.00878 0.00812
|
||
|
94 2S -0.00299 0.04470 0.00593 0.02311 0.01991
|
||
|
95 3S -0.00043 0.00469 0.00063 0.00390 0.00286
|
||
|
96 4PX -0.00006 0.00117 0.00020 0.00024 0.00066
|
||
|
97 4PY -0.00002 0.00039 0.00007 0.00008 0.00046
|
||
|
98 4PZ -0.00001 0.00015 0.00002 0.00002 0.00021
|
||
|
99 5PX -0.00034 0.00198 0.00037 0.00051 0.00064
|
||
|
100 5PY -0.00011 0.00066 0.00012 0.00017 0.00109
|
||
|
101 5PZ -0.00004 0.00026 0.00004 0.00000 0.00027
|
||
|
102 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00003
|
||
|
103 6D+1 -0.00002 0.00004 0.00001 0.00000 0.00013
|
||
|
104 6D-1 -0.00001 0.00001 0.00000 0.00000 0.00007
|
||
|
105 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
||
|
106 6D-2 -0.00004 0.00010 0.00004 0.00001 0.00029
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.12175
|
||
|
7 5PZ 0.00000 0.07208
|
||
|
8 6PX 0.00000 0.00000 0.18280
|
||
|
9 6PY 0.09123 0.00000 0.00000 0.18280
|
||
|
10 6PZ 0.00000 0.06258 0.00000 0.00000 0.14571
|
||
|
11 7PX 0.00000 0.00000 0.05432 0.00000 0.00000
|
||
|
12 7PY 0.01460 0.00000 0.00000 0.05432 0.00000
|
||
|
13 7PZ 0.00000 0.00783 0.00000 0.00000 0.03364
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00062
|
||
|
33 3S 0.00000 0.00140 0.00000 0.00000 0.01073
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
35 5S 0.00000 0.00000 0.00000 0.00000 -0.00078
|
||
|
36 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
37 6PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
38 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00228
|
||
|
39 7PX 0.00000 0.00000 -0.00100 0.00000 0.00000
|
||
|
40 7PY -0.00021 0.00000 0.00000 -0.00100 0.00000
|
||
|
41 7PZ 0.00000 0.01733 0.00000 0.00000 0.08021
|
||
|
42 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
43 8PY -0.00001 0.00000 0.00000 -0.00020 0.00000
|
||
|
44 8PZ 0.00000 0.00106 0.00000 0.00000 0.01537
|
||
|
45 9PX 0.00000 0.00000 -0.00750 0.00000 0.00000
|
||
|
46 9PY -0.00174 0.00000 0.00000 -0.00750 0.00000
|
||
|
47 9PZ 0.00000 0.00784 0.00000 0.00000 0.03075
|
||
|
48 10D 0 0.00000 0.00033 0.00000 0.00000 0.00224
|
||
|
49 10D+1 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
50 10D-1 0.00003 0.00000 0.00000 0.00041 0.00000
|
||
|
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.00000 0.00310 0.00000 0.00000 0.00778
|
||
|
54 11D+1 0.00000 0.00000 0.00240 0.00000 0.00000
|
||
|
55 11D-1 0.00059 0.00000 0.00000 0.00240 0.00000
|
||
|
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 12F 0 0.00000 0.00054 0.00000 0.00000 0.00100
|
||
|
59 12F+1 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
60 12F-1 0.00009 0.00000 0.00000 0.00039 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.01083 0.00100 0.00000 0.04031 0.00404
|
||
|
66 2S 0.02655 0.00188 0.00000 0.08441 0.00647
|
||
|
67 3S 0.00381 0.00036 0.00000 0.01591 0.00172
|
||
|
68 4PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
||
|
69 4PY 0.00145 0.00020 0.00000 0.00178 0.00038
|
||
|
70 4PZ 0.00028 0.00002 0.00000 0.00049 0.00014
|
||
|
71 5PX 0.00000 0.00000 0.00315 0.00000 0.00000
|
||
|
72 5PY 0.00197 0.00014 0.00000 0.00226 0.00029
|
||
|
73 5PZ 0.00037 0.00052 0.00000 0.00074 0.00213
|
||
|
74 6D 0 0.00005 0.00007 0.00000 -0.00002 0.00011
|
||
|
75 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
76 6D-1 0.00026 0.00005 0.00000 0.00015 0.00014
|
||
|
77 6D+2 0.00033 0.00004 0.00000 0.00003 0.00004
|
||
|
78 6D-2 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
79 4 H 1S 0.00271 0.00100 0.03023 0.01008 0.00404
|
||
|
80 2S 0.00664 0.00188 0.06331 0.02110 0.00647
|
||
|
81 3S 0.00095 0.00036 0.01193 0.00398 0.00172
|
||
|
82 4PX 0.00046 0.00015 0.00066 0.00080 0.00029
|
||
|
83 4PY 0.00000 0.00005 0.00080 0.00001 0.00010
|
||
|
84 4PZ 0.00007 0.00002 0.00037 0.00012 0.00014
|
||
|
85 5PX 0.00109 0.00010 0.00029 0.00219 0.00022
|
||
|
86 5PY 0.00016 0.00003 0.00219 0.00074 0.00007
|
||
|
87 5PZ 0.00009 0.00052 0.00055 0.00018 0.00213
|
||
|
88 6D 0 0.00001 0.00007 -0.00001 0.00000 0.00011
|
||
|
89 6D+1 0.00007 0.00003 0.00006 0.00006 0.00010
|
||
|
90 6D-1 0.00000 0.00001 0.00006 -0.00001 0.00003
|
||
|
91 6D+2 0.00021 0.00001 -0.00003 0.00026 0.00001
|
||
|
92 6D-2 0.00000 0.00003 0.00013 -0.00003 0.00003
|
||
|
93 5 H 1S 0.00271 0.00100 0.03023 0.01008 0.00404
|
||
|
94 2S 0.00664 0.00188 0.06331 0.02110 0.00647
|
||
|
95 3S 0.00095 0.00036 0.01193 0.00398 0.00172
|
||
|
96 4PX 0.00046 0.00015 0.00066 0.00080 0.00029
|
||
|
97 4PY 0.00000 0.00005 0.00080 0.00001 0.00010
|
||
|
98 4PZ 0.00007 0.00002 0.00037 0.00012 0.00014
|
||
|
99 5PX 0.00109 0.00010 0.00029 0.00219 0.00022
|
||
|
100 5PY 0.00016 0.00003 0.00219 0.00074 0.00007
|
||
|
101 5PZ 0.00009 0.00052 0.00055 0.00018 0.00213
|
||
|
102 6D 0 0.00001 0.00007 -0.00001 0.00000 0.00011
|
||
|
103 6D+1 0.00007 0.00003 0.00006 0.00006 0.00010
|
||
|
104 6D-1 0.00000 0.00001 0.00006 -0.00001 0.00003
|
||
|
105 6D+2 0.00021 0.00001 -0.00003 0.00026 0.00001
|
||
|
106 6D-2 0.00000 0.00003 0.00013 -0.00003 0.00003
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.03580
|
||
|
12 7PY 0.00000 0.03580
|
||
|
13 7PZ 0.00000 0.00000 0.01753
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00085
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00080 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
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|
||
|
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 0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
93 5 H 1S -0.00077 -0.00148 0.00000 0.00000 0.00000
|
||
|
94 2S -0.00673 -0.00682 0.00005 -0.00006 0.00000
|
||
|
95 3S -0.00682 -0.00448 0.00003 -0.00005 0.00000
|
||
|
96 4PX -0.00006 -0.00004 0.00000 0.00000 0.00000
|
||
|
97 4PY 0.00005 0.00001 0.00000 0.00000 0.00000
|
||
|
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 5PX -0.00070 -0.00029 0.00000 -0.00001 0.00000
|
||
|
100 5PY 0.00066 0.00021 0.00001 0.00001 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 0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00028
|
||
|
72 5PY 0.00000 0.00072
|
||
|
73 5PZ 0.00000 0.00000 0.00031
|
||
|
74 6D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 4 H 1S 0.00014 -0.00013 0.00000 0.00000 0.00000
|
||
|
80 2S 0.00068 -0.00073 0.00000 0.00000 0.00000
|
||
|
81 3S 0.00025 -0.00033 0.00000 0.00000 0.00000
|
||
|
82 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
83 4PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
86 5PY 0.00006 0.00005 0.00000 0.00000 0.00000
|
||
|
87 5PZ 0.00000 0.00000 0.00002 0.00000 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 0.00014 -0.00013 0.00000 0.00000 0.00000
|
||
|
94 2S 0.00068 -0.00073 0.00000 0.00000 0.00000
|
||
|
95 3S 0.00025 -0.00033 0.00000 0.00000 0.00000
|
||
|
96 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
97 4PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
100 5PY 0.00006 0.00005 0.00000 0.00000 0.00000
|
||
|
101 5PZ 0.00000 0.00000 0.00002 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
|
||
|
76 77 78 79 80
|
||
|
76 6D-1 0.00002
|
||
|
77 6D+2 0.00000 0.00002
|
||
|
78 6D-2 0.00000 0.00000 0.00001
|
||
|
79 4 H 1S 0.00000 0.00000 0.00001 0.07464
|
||
|
80 2S 0.00000 -0.00002 0.00005 0.07945 0.17228
|
||
|
81 3S 0.00000 0.00000 0.00001 0.01439 0.04805
|
||
|
82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00001 -0.00077
|
||
|
94 2S 0.00000 -0.00002 0.00005 -0.00077 -0.00673
|
||
|
95 3S 0.00000 0.00000 0.00001 -0.00148 -0.00682
|
||
|
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 0.00001 -0.00005
|
||
|
100 5PY 0.00000 0.00000 0.00001 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 0.00003
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 3S 0.02467
|
||
|
82 4PX 0.00000 0.00042
|
||
|
83 4PY 0.00000 0.00000 0.00017
|
||
|
84 4PZ 0.00000 0.00000 0.00000 0.00010
|
||
|
85 5PX 0.00000 0.00029 0.00000 0.00000 0.00061
|
||
|
86 5PY 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
87 5PZ 0.00000 0.00000 0.00000 0.00008 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 -0.00148 0.00000 0.00000 0.00000 0.00001
|
||
|
94 2S -0.00682 0.00000 0.00000 0.00000 -0.00005
|
||
|
95 3S -0.00448 -0.00002 0.00000 0.00000 -0.00008
|
||
|
96 4PX -0.00002 0.00000 0.00000 0.00000 0.00001
|
||
|
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 -0.00008 0.00001 0.00000 0.00000 0.00006
|
||
|
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 0.00001
|
||
|
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 5PY 0.00039
|
||
|
87 5PZ 0.00000 0.00031
|
||
|
88 6D 0 0.00000 0.00000 0.00001
|
||
|
89 6D+1 0.00000 0.00000 0.00000 0.00002
|
||
|
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 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 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
101 5PZ 0.00000 0.00002 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
|
||
|
91 92 93 94 95
|
||
|
91 6D+2 0.00001
|
||
|
92 6D-2 0.00000 0.00002
|
||
|
93 5 H 1S 0.00000 0.00000 0.07464
|
||
|
94 2S 0.00003 0.00000 0.07945 0.17228
|
||
|
95 3S 0.00000 0.00000 0.01439 0.04805 0.02467
|
||
|
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 0.00001 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
|
||
|
96 97 98 99 100
|
||
|
96 4PX 0.00042
|
||
|
97 4PY 0.00000 0.00017
|
||
|
98 4PZ 0.00000 0.00000 0.00010
|
||
|
99 5PX 0.00029 0.00000 0.00000 0.00061
|
||
|
100 5PY 0.00000 0.00014 0.00000 0.00000 0.00039
|
||
|
101 5PZ 0.00000 0.00000 0.00008 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
|
||
|
101 102 103 104 105
|
||
|
101 5PZ 0.00031
|
||
|
102 6D 0 0.00000 0.00001
|
||
|
103 6D+1 0.00000 0.00000 0.00002
|
||
|
104 6D-1 0.00000 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
106
|
||
|
106 6D-2 0.00002
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96415 0.98208 0.98208 0.00000
|
||
|
2 2S 0.81773 0.40887 0.40887 0.00000
|
||
|
3 3S 0.15692 0.07846 0.07846 0.00000
|
||
|
4 4S 0.29569 0.14784 0.14784 0.00000
|
||
|
5 5PX 0.29716 0.14858 0.14858 0.00000
|
||
|
6 5PY 0.29716 0.14858 0.14858 0.00000
|
||
|
7 5PZ 0.18689 0.09345 0.09345 0.00000
|
||
|
8 6PX 0.54789 0.27395 0.27395 0.00000
|
||
|
9 6PY 0.54789 0.27395 0.27395 0.00000
|
||
|
10 6PZ 0.43269 0.21635 0.21635 0.00000
|
||
|
11 7PX 0.19408 0.09704 0.09704 0.00000
|
||
|
12 7PY 0.19408 0.09704 0.09704 0.00000
|
||
|
13 7PZ 0.10671 0.05335 0.05335 0.00000
|
||
|
14 8D 0 0.00608 0.00304 0.00304 0.00000
|
||
|
15 8D+1 0.00284 0.00142 0.00142 0.00000
|
||
|
16 8D-1 0.00284 0.00142 0.00142 0.00000
|
||
|
17 8D+2 0.00385 0.00193 0.00193 0.00000
|
||
|
18 8D-2 0.00385 0.00193 0.00193 0.00000
|
||
|
19 9D 0 0.02521 0.01261 0.01261 0.00000
|
||
|
20 9D+1 0.01793 0.00896 0.00896 0.00000
|
||
|
21 9D-1 0.01793 0.00896 0.00896 0.00000
|
||
|
22 9D+2 0.00871 0.00435 0.00435 0.00000
|
||
|
23 9D-2 0.00871 0.00435 0.00435 0.00000
|
||
|
24 10F 0 0.00198 0.00099 0.00099 0.00000
|
||
|
25 10F+1 0.00085 0.00042 0.00042 0.00000
|
||
|
26 10F-1 0.00085 0.00042 0.00042 0.00000
|
||
|
27 10F+2 0.00001 0.00001 0.00001 0.00000
|
||
|
28 10F-2 0.00001 0.00001 0.00001 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00133 0.00066 0.00066 0.00000
|
||
|
31 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
32 2S 1.90296 0.95148 0.95148 0.00000
|
||
|
33 3S 1.13794 0.56897 0.56897 0.00000
|
||
|
34 4S 0.19195 0.09597 0.09597 0.00000
|
||
|
35 5S 0.69668 0.34834 0.34834 0.00000
|
||
|
36 6PX 1.96269 0.98135 0.98135 0.00000
|
||
|
37 6PY 1.96269 0.98135 0.98135 0.00000
|
||
|
38 6PZ 1.95488 0.97744 0.97744 0.00000
|
||
|
39 7PX 1.03852 0.51926 0.51926 0.00000
|
||
|
40 7PY 1.03852 0.51926 0.51926 0.00000
|
||
|
41 7PZ 0.76175 0.38087 0.38087 0.00000
|
||
|
42 8PX 0.39483 0.19742 0.19742 0.00000
|
||
|
43 8PY 0.39483 0.19742 0.19742 0.00000
|
||
|
44 8PZ 0.27969 0.13984 0.13984 0.00000
|
||
|
45 9PX 0.57811 0.28906 0.28906 0.00000
|
||
|
46 9PY 0.57811 0.28906 0.28906 0.00000
|
||
|
47 9PZ 0.28124 0.14062 0.14062 0.00000
|
||
|
48 10D 0 0.00891 0.00445 0.00445 0.00000
|
||
|
49 10D+1 0.00141 0.00070 0.00070 0.00000
|
||
|
50 10D-1 0.00141 0.00070 0.00070 0.00000
|
||
|
51 10D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
52 10D-2 0.00001 0.00000 0.00000 0.00000
|
||
|
53 11D 0 0.02504 0.01252 0.01252 0.00000
|
||
|
54 11D+1 0.00661 0.00330 0.00330 0.00000
|
||
|
55 11D-1 0.00661 0.00330 0.00330 0.00000
|
||
|
56 11D+2 0.00006 0.00003 0.00003 0.00000
|
||
|
57 11D-2 0.00006 0.00003 0.00003 0.00000
|
||
|
58 12F 0 0.00267 0.00134 0.00134 0.00000
|
||
|
59 12F+1 0.00086 0.00043 0.00043 0.00000
|
||
|
60 12F-1 0.00086 0.00043 0.00043 0.00000
|
||
|
61 12F+2 0.00001 0.00001 0.00001 0.00000
|
||
|
62 12F-2 0.00001 0.00001 0.00001 0.00000
|
||
|
63 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
65 3 H 1S 0.26631 0.13315 0.13315 0.00000
|
||
|
66 2S 0.49587 0.24793 0.24793 0.00000
|
||
|
67 3S 0.08821 0.04411 0.04411 0.00000
|
||
|
68 4PX 0.00099 0.00050 0.00050 0.00000
|
||
|
69 4PY 0.00666 0.00333 0.00333 0.00000
|
||
|
70 4PZ 0.00150 0.00075 0.00075 0.00000
|
||
|
71 5PX 0.00788 0.00394 0.00394 0.00000
|
||
|
72 5PY 0.00594 0.00297 0.00297 0.00000
|
||
|
73 5PZ 0.00711 0.00355 0.00355 0.00000
|
||
|
74 6D 0 0.00029 0.00014 0.00014 0.00000
|
||
|
75 6D+1 0.00003 0.00002 0.00002 0.00000
|
||
|
76 6D-1 0.00073 0.00036 0.00036 0.00000
|
||
|
77 6D+2 0.00053 0.00027 0.00027 0.00000
|
||
|
78 6D-2 0.00065 0.00033 0.00033 0.00000
|
||
|
79 4 H 1S 0.26631 0.13315 0.13315 0.00000
|
||
|
80 2S 0.49587 0.24793 0.24793 0.00000
|
||
|
81 3S 0.08821 0.04411 0.04411 0.00000
|
||
|
82 4PX 0.00525 0.00262 0.00262 0.00000
|
||
|
83 4PY 0.00241 0.00121 0.00121 0.00000
|
||
|
84 4PZ 0.00150 0.00075 0.00075 0.00000
|
||
|
85 5PX 0.00642 0.00321 0.00321 0.00000
|
||
|
86 5PY 0.00739 0.00370 0.00370 0.00000
|
||
|
87 5PZ 0.00711 0.00355 0.00355 0.00000
|
||
|
88 6D 0 0.00029 0.00014 0.00014 0.00000
|
||
|
89 6D+1 0.00055 0.00028 0.00028 0.00000
|
||
|
90 6D-1 0.00021 0.00010 0.00010 0.00000
|
||
|
91 6D+2 0.00062 0.00031 0.00031 0.00000
|
||
|
92 6D-2 0.00056 0.00028 0.00028 0.00000
|
||
|
93 5 H 1S 0.26631 0.13315 0.13315 0.00000
|
||
|
94 2S 0.49587 0.24793 0.24793 0.00000
|
||
|
95 3S 0.08821 0.04411 0.04411 0.00000
|
||
|
96 4PX 0.00525 0.00262 0.00262 0.00000
|
||
|
97 4PY 0.00241 0.00121 0.00121 0.00000
|
||
|
98 4PZ 0.00150 0.00075 0.00075 0.00000
|
||
|
99 5PX 0.00642 0.00321 0.00321 0.00000
|
||
|
100 5PY 0.00739 0.00370 0.00370 0.00000
|
||
|
101 5PZ 0.00711 0.00355 0.00355 0.00000
|
||
|
102 6D 0 0.00029 0.00014 0.00014 0.00000
|
||
|
103 6D+1 0.00055 0.00028 0.00028 0.00000
|
||
|
104 6D-1 0.00021 0.00010 0.00010 0.00000
|
||
|
105 6D+2 0.00062 0.00031 0.00031 0.00000
|
||
|
106 6D-2 0.00056 0.00028 0.00028 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5
|
||
|
1 C 4.646818 0.238843 0.418786 0.418786 0.418786
|
||
|
2 Cl 0.238843 17.078003 -0.035648 -0.035648 -0.035648
|
||
|
3 H 0.418786 -0.035648 0.558465 -0.029455 -0.029455
|
||
|
4 H 0.418786 -0.035648 -0.029455 0.558465 -0.029455
|
||
|
5 H 0.418786 -0.035648 -0.029455 -0.029455 0.558465
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5
|
||
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.142020 0.000000
|
||
|
2 Cl -0.209902 0.000000
|
||
|
3 H 0.117307 0.000000
|
||
|
4 H 0.117307 0.000000
|
||
|
5 H 0.117307 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 0.209902 0.000000
|
||
|
2 Cl -0.209902 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 132.2819
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -2.1825 Tot= 2.1825
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -19.9286 YY= -19.9286 ZZ= -18.1227
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.6020 YY= -0.6020 ZZ= 1.2039
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.8109 ZZZ= 1.4655 XYY= 0.0000
|
||
|
XXY= -0.8109 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.0304 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -28.1003 YYYY= -28.1003 ZZZZ= -117.1766 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2406 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -9.3668 XXZZ= -24.2677 YYZZ= -24.2677
|
||
|
XXYZ= 1.2406 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 5.099276396429D+01 E-N=-1.288576608140D+03 KE= 4.990573336445D+02
|
||
|
Symmetry A' KE= 4.512591894290D+02
|
||
|
Symmetry A" KE= 4.779814421545D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -104.822403 137.134681
|
||
|
2 (A1)--O -11.293037 16.022443
|
||
|
3 (A1)--O -10.547340 21.789304
|
||
|
4 (A1)--O -8.014159 20.619065
|
||
|
5 (E)--O -8.012357 20.657861
|
||
|
6 (E)--O -8.012357 20.657861
|
||
|
7 (A1)--O -1.122083 2.398029
|
||
|
8 (A1)--O -0.914819 1.849820
|
||
|
9 (E)--O -0.616189 1.063718
|
||
|
10 (E)--O -0.616189 1.063718
|
||
|
11 (A1)--O -0.540628 1.917181
|
||
|
12 (E)--O -0.434552 2.177493
|
||
|
13 (E)--O -0.434552 2.177493
|
||
|
14 (A1)--V 0.130625 0.600869
|
||
|
15 (A1)--V 0.192328 1.276974
|
||
|
16 (E)--V 0.202887 0.441742
|
||
|
17 (E)--V 0.202887 0.441742
|
||
|
18 (A1)--V 0.370963 0.996467
|
||
|
19 (E)--V 0.376241 0.665724
|
||
|
20 (E)--V 0.376241 0.665724
|
||
|
21 (A1)--V 0.467375 1.612315
|
||
|
22 (E)--V 0.518140 1.317711
|
||
|
23 (E)--V 0.518140 1.317711
|
||
|
24 (E)--V 0.566187 1.276796
|
||
|
25 (E)--V 0.566187 1.276796
|
||
|
26 (A1)--V 0.611136 1.558495
|
||
|
27 (E)--V 0.638400 1.327153
|
||
|
28 (E)--V 0.638400 1.327153
|
||
|
29 (E)--V 0.688056 1.366484
|
||
|
30 (E)--V 0.688056 1.366484
|
||
|
31 (A1)--V 0.688822 1.694116
|
||
|
32 (A1)--V 0.871929 1.857471
|
||
|
33 (E)--V 0.964120 1.494008
|
||
|
34 (E)--V 0.964120 1.494008
|
||
|
35 (A2)--V 1.039897 1.223740
|
||
|
36 (A1)--V 1.144060 2.373593
|
||
|
37 (E)--V 1.154586 1.577467
|
||
|
38 (E)--V 1.154586 1.577467
|
||
|
39 (A1)--V 1.246059 2.085741
|
||
|
40 (E)--V 1.278627 1.647400
|
||
|
41 (E)--V 1.278627 1.647400
|
||
|
42 (A1)--V 1.330609 1.964481
|
||
|
43 (E)--V 1.496849 2.080321
|
||
|
44 (E)--V 1.496849 2.080321
|
||
|
45 (E)--V 1.538929 2.045788
|
||
|
46 (E)--V 1.538929 2.045788
|
||
|
47 (A1)--V 1.761513 3.214127
|
||
|
48 (E)--V 2.235122 3.675385
|
||
|
49 (E)--V 2.235122 3.675385
|
||
|
50 (A1)--V 2.247006 3.615980
|
||
|
51 (E)--V 2.290510 3.733239
|
||
|
52 (E)--V 2.290510 3.733239
|
||
|
53 (E)--V 2.312904 3.699062
|
||
|
54 (E)--V 2.312904 3.699062
|
||
|
55 (A1)--V 2.423032 3.208913
|
||
|
56 (A2)--V 2.427046 3.175691
|
||
|
57 (A1)--V 2.500200 5.292384
|
||
|
58 (E)--V 2.533505 3.588574
|
||
|
59 (E)--V 2.533505 3.588574
|
||
|
60 (A1)--V 2.582794 5.790799
|
||
|
61 (E)--V 2.594668 7.244026
|
||
|
62 (E)--V 2.594668 7.244026
|
||
|
63 (E)--V 2.687122 4.884814
|
||
|
64 (E)--V 2.687122 4.884814
|
||
|
65 (A1)--V 2.695287 4.272719
|
||
|
66 (A1)--V 2.989403 5.101973
|
||
|
67 (E)--V 3.032910 4.450827
|
||
|
68 (E)--V 3.032910 4.450827
|
||
|
69 (A2)--V 3.095620 3.635572
|
||
|
70 (E)--V 3.235775 4.076879
|
||
|
71 (E)--V 3.235775 4.076879
|
||
|
72 (E)--V 3.360824 4.590191
|
||
|
73 (E)--V 3.360824 4.590191
|
||
|
74 (E)--V 3.421980 4.402664
|
||
|
75 (E)--V 3.421980 4.402664
|
||
|
76 (A2)--V 3.567319 3.923405
|
||
|
77 (A1)--V 3.643070 5.028768
|
||
|
78 (E)--V 3.695977 4.505757
|
||
|
79 (E)--V 3.695977 4.505757
|
||
|
80 (A1)--V 3.781574 4.715559
|
||
|
81 (E)--V 3.908329 4.552067
|
||
|
82 (E)--V 3.908329 4.552067
|
||
|
83 (A1)--V 4.094588 5.001539
|
||
|
84 (E)--V 4.097311 4.684500
|
||
|
85 (E)--V 4.097311 4.684500
|
||
|
86 (A1)--V 4.208785 7.511114
|
||
|
87 (E)--V 4.281383 4.795499
|
||
|
88 (E)--V 4.281383 4.795499
|
||
|
89 (A2)--V 4.328450 4.710365
|
||
|
90 (E)--V 4.397842 4.925547
|
||
|
91 (E)--V 4.397842 4.925547
|
||
|
92 (A1)--V 4.509995 5.001478
|
||
|
93 (A1)--V 4.806048 7.122201
|
||
|
94 (E)--V 5.053218 5.872933
|
||
|
95 (E)--V 5.053218 5.872933
|
||
|
96 (A1)--V 5.258937 7.365183
|
||
|
97 (E)--V 5.335771 6.075484
|
||
|
98 (E)--V 5.335771 6.075484
|
||
|
99 (A1)--V 5.474560 9.666954
|
||
|
100 (E)--V 5.515461 6.197961
|
||
|
101 (E)--V 5.515461 6.197961
|
||
|
102 (A2)--V 5.537218 6.091623
|
||
|
103 (A1)--V 5.632471 9.894165
|
||
|
104 (E)--V 6.149607 7.305338
|
||
|
105 (E)--V 6.149607 7.305338
|
||
|
106 (A1)--V 13.104843 30.286698
|
||
|
Total kinetic energy from orbitals= 4.990573336445D+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 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 16:22:23 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C1H3Cl1\LOOS\27-Mar-2019
|
||
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
|
||
|
\0,1\C\Cl,1,1.79885648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,1
|
||
|
08.3077969,3,120.,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES6
|
||
|
4L-G09RevD.01\State=1-A1\HF=-499.1475385\MP2=-499.5690496\MP3=-499.597
|
||
|
7293\PUHF=-499.1475385\PMP2-0=-499.5690496\MP4SDQ=-499.5988106\CCSD=-4
|
||
|
99.5982757\CCSD(T)=-499.6144101\RMSD=6.230e-09\PG=C03V [C3(C1Cl1),3SGV
|
||
|
(H1)]\\@
|
||
|
|
||
|
|
||
|
"TIGER, TIGER BURNING BRIGHT
|
||
|
IN THE FOREST OF THE NIGHT.
|
||
|
WHAT IMMORTAL HAND OR EYE
|
||
|
CAN FRAME THY FEARFUL SYMMETRYE?"
|
||
|
- WILLIAM BLAKE
|
||
|
Job cpu time: 0 days 0 hours 4 minutes 53.2 seconds.
|
||
|
File lengths (MBytes): RWF= 460 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 16:22:23 2019.
|