3466 lines
220 KiB
Plaintext
3466 lines
220 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NaCl.inp
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Output=NaCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193068.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193069.
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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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|
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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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|
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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
|
||
|
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
|
||
|
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
|
||
|
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) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 04:29:40 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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Na
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Cl 1 NaCl
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Variables:
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NaCl 2.36076
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NAtoms= 2 NQM= 2 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
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IAtWgt= 23 35
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AtmWgt= 22.9897697 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 -8.1650000
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NMagM= 2.2175200 0.8218740
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AtZNuc= 11.0000000 17.0000000
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Leave Link 101 at Wed Mar 27 04:29:40 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 11 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 2.360764
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---------------------------------------------------------------------
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Stoichiometry ClNa
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Framework group C*V[C*(NaCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 11 0 0.000000 0.000000 -1.433321
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2 17 0 0.000000 0.000000 0.927443
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---------------------------------------------------------------------
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|
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
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||
|
Leave Link 202 at Wed Mar 27 04:29:40 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)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 125 were deleted.
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|
AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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|
0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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|
0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
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Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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||
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0.6869000000D+01 0.9374788683D-03
|
||
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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||
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981
|
||
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0.4540000000D+00 0.1000000000D+01
|
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|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981
|
||
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0.2382000000D-01 0.1000000000D+01
|
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|
Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981
|
||
|
0.2433000000D+03 0.2245300678D-02
|
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|
0.5739000000D+02 0.1741063875D-01
|
||
|
0.1810000000D+02 0.7746117816D-01
|
||
|
0.6575000000D+01 0.2192470596D+00
|
||
|
0.2521000000D+01 0.3787666021D+00
|
||
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0.9607000000D+00 0.3952199963D+00
|
||
|
0.3512000000D+00 0.1605649911D+00
|
||
|
Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981
|
||
|
0.5739000000D+02 -0.1016218231D-03
|
||
|
0.1810000000D+02 -0.4568732466D-03
|
||
|
0.6575000000D+01 -0.4473652440D-02
|
||
|
0.2521000000D+01 -0.5107454228D-02
|
||
|
0.9607000000D+00 -0.3275057616D-01
|
||
|
0.3512000000D+00 -0.1846024484D-01
|
||
|
0.9827000000D-01 0.1019243986D+01
|
||
|
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981
|
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|
0.3734000000D-01 0.1000000000D+01
|
||
|
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981
|
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|
0.1500000000D-01 0.1000000000D+01
|
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|
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981
|
||
|
0.1367000000D+00 0.1000000000D+01
|
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|
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981
|
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|
0.6360000000D-01 0.1000000000D+01
|
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|
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 -2.708584379981
|
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|
0.1397000000D+00 0.1000000000D+01
|
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|
Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 1.752613422340
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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 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 1.752613422340
|
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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
|
||
|
Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 1.752613422340
|
||
|
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 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 1.752613422340
|
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|
0.9768000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.1625000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.6633000000D+03 0.2472064025D-02
|
||
|
0.1568000000D+03 0.1975502338D-01
|
||
|
0.4998000000D+02 0.9099173548D-01
|
||
|
0.1842000000D+02 0.2631878341D+00
|
||
|
0.7240000000D+01 0.4490780732D+00
|
||
|
0.2922000000D+01 0.3601830723D+00
|
||
|
Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.1568000000D+03 0.3034278089D-04
|
||
|
0.4998000000D+02 -0.1224758259D-02
|
||
|
0.1842000000D+02 -0.6014297716D-02
|
||
|
0.7240000000D+01 -0.2764013227D-01
|
||
|
0.2922000000D+01 0.4351056122D-03
|
||
|
0.3818000000D+00 0.1003072725D+01
|
||
|
Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.1022000000D+01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.1301000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.1046000000D+01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.3440000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 1.752613422340
|
||
|
0.7060000000D+00 0.1000000000D+01
|
||
|
There are 36 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 30 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 16 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 16 symmetry adapted basis functions of B2 symmetry.
|
||
|
68 basis functions, 197 primitive gaussians, 78 cartesian basis functions
|
||
|
14 alpha electrons 14 beta electrons
|
||
|
nuclear repulsion energy 41.9169936609 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 04:29:40 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.
|
||
|
NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16
|
||
|
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16
|
||
|
Leave Link 302 at Wed Mar 27 04:29:40 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 04:29:40 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -620.824408956473
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
||
|
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI)
|
||
|
(PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
|
||
|
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI)
|
||
|
(PI) (SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Wed Mar 27 04:29:40 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=4812688.
|
||
|
IVT= 37918 IEndB= 37918 NGot= 33554432 MDV= 32078885
|
||
|
LenX= 32078885 LenY= 32072360
|
||
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -621.400748040862
|
||
|
DIIS: error= 6.96D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -621.400748040862 IErMin= 1 ErrMin= 6.96D-02
|
||
|
ErrMax= 6.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01
|
||
|
IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=4.25D-03 MaxDP=7.69D-02 OVMax= 7.06D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -621.428132097085 Delta-E= -0.027384056223 Rises=F Damp=T
|
||
|
DIIS: error= 3.67D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -621.428132097085 IErMin= 2 ErrMin= 3.67D-02
|
||
|
ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.66D-01
|
||
|
IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01
|
||
|
Coeff-Com: -0.949D+00 0.195D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.601D+00 0.160D+01
|
||
|
Gap= 0.339 Goal= None Shift= 0.000
|
||
|
RMSDP=1.81D-03 MaxDP=3.49D-02 DE=-2.74D-02 OVMax= 2.11D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -621.453475991963 Delta-E= -0.025343894878 Rises=F Damp=F
|
||
|
DIIS: error= 1.18D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -621.453475991963 IErMin= 3 ErrMin= 1.18D-03
|
||
|
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 4.20D-02
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
|
||
|
Coeff-Com: -0.121D+00 0.239D+00 0.881D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.119D+00 0.236D+00 0.883D+00
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -621.453536627745 Delta-E= -0.000060635782 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04
|
||
|
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
|
||
|
Coeff-Com: 0.101D-01-0.223D-01-0.118D+00 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.101D-01-0.223D-01-0.117D+00 0.113D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -621.453538870288 Delta-E= -0.000002242542 Rises=F Damp=F
|
||
|
DIIS: error= 3.25D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -621.453538870288 IErMin= 5 ErrMin= 3.25D-05
|
||
|
ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01
|
||
|
Coeff: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -621.453539071603 Delta-E= -0.000000201315 Rises=F Damp=F
|
||
|
DIIS: error= 1.14D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -621.453539071603 IErMin= 6 ErrMin= 1.14D-05
|
||
|
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01
|
||
|
Coeff: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -621.453539082534 Delta-E= -0.000000010931 Rises=F Damp=F
|
||
|
DIIS: error= 2.05D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -621.453539082534 IErMin= 7 ErrMin= 2.05D-06
|
||
|
ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00
|
||
|
Coeff-Com: 0.122D+01
|
||
|
Coeff: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00
|
||
|
Coeff: 0.122D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -621.453539083214 Delta-E= -0.000000000680 Rises=F Damp=F
|
||
|
DIIS: error= 3.97D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07
|
||
|
ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02
|
||
|
Coeff-Com: -0.202D+00 0.120D+01
|
||
|
Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02
|
||
|
Coeff: -0.202D+00 0.120D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.80D-10 OVMax= 3.12D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -621.453539083225 Delta-E= -0.000000000012 Rises=F Damp=F
|
||
|
DIIS: error= 5.46D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08
|
||
|
ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02
|
||
|
Coeff-Com: 0.481D-01-0.413D+00 0.136D+01
|
||
|
Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02
|
||
|
Coeff: 0.481D-01-0.413D+00 0.136D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.18D-11 OVMax= 6.54D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -621.453539083226 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 6.84D-09 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -621.453539083226 IErMin=10 ErrMin= 6.84D-09
|
||
|
ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03
|
||
|
Coeff-Com: -0.153D-02 0.385D-01-0.285D+00 0.125D+01
|
||
|
Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03
|
||
|
Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=2.44D-09 MaxDP=4.09D-08 DE=-6.82D-13 OVMax= 9.89D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.24D-08 -V/T= 1.9999
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 04:29:42 2019, MaxMem= 33554432 cpu: 0.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.50D-02 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 4.02D-04
|
||
|
Largest core mixing into a valence orbital is 3.63D-04
|
||
|
Largest valence mixing into a core orbital is 4.02D-04
|
||
|
Largest core mixing into a valence orbital is 3.63D-04
|
||
|
Range of M.O.s used for correlation: 11 68
|
||
|
NBasis= 68 NAE= 14 NBE= 14 NFC= 10 NFV= 0
|
||
|
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
||
|
Singles contribution to E2= -0.1426006656D-15
|
||
|
Leave Link 801 at Wed Mar 27 04:29:43 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33209655
|
||
|
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
|
||
|
LTotAB= 100125 MaxLAS= 714792 LenRXY= 714792
|
||
|
NonZer= 754928 LenScr= 1572864 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2381213
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33209655
|
||
|
LASXX= 93557 LTotXX= 93557 LenRXX= 714792
|
||
|
LTotAB= 86707 MaxLAS= 714792 LenRXY= 86707
|
||
|
NonZer= 754928 LenScr= 1572864 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2374363
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1013497908D-01 E2= -0.2519545025D-01
|
||
|
alpha-beta T2 = 0.5506266465D-01 E2= -0.1504489111D+00
|
||
|
beta-beta T2 = 0.1013497908D-01 E2= -0.2519545025D-01
|
||
|
ANorm= 0.1036982460D+01
|
||
|
E2 = -0.2008398116D+00 EUMP2 = -0.62165437889481D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62165437889D+03
|
||
|
Leave Link 804 at Wed Mar 27 04:29:46 2019, MaxMem= 33554432 cpu: 2.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 10 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=4701513.
|
||
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.22710972D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.3516486D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1956101574
|
||
|
E3= -0.17341503D-01 EROMP3= -0.62167172040D+03
|
||
|
E4(SDQ)= 0.10501423D-02 ROMP4(SDQ)= -0.62167067026D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.19547034 E(Corr)= -621.64900943
|
||
|
NORM(A)= 0.10347710D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.5892369D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2069205863
|
||
|
DE(Corr)= -0.21264070 E(CORR)= -621.66617978 Delta=-1.72D-02
|
||
|
NORM(A)= 0.10387946D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 7.6948929D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2103019034
|
||
|
DE(Corr)= -0.21480738 E(CORR)= -621.66834646 Delta=-2.17D-03
|
||
|
NORM(A)= 0.10402771D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.2003651D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2163905803
|
||
|
DE(Corr)= -0.21544024 E(CORR)= -621.66897933 Delta=-6.33D-04
|
||
|
NORM(A)= 0.10430061D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.8739937D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2158049574
|
||
|
DE(Corr)= -0.21668696 E(CORR)= -621.67022604 Delta=-1.25D-03
|
||
|
NORM(A)= 0.10428086D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 7.5267801D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167694981
|
||
|
DE(Corr)= -0.21657899 E(CORR)= -621.67011807 Delta= 1.08D-04
|
||
|
NORM(A)= 0.10432801D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 8.5764908D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167660661
|
||
|
DE(Corr)= -0.21676625 E(CORR)= -621.67030533 Delta=-1.87D-04
|
||
|
NORM(A)= 0.10432874D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.4346185D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167654414
|
||
|
DE(Corr)= -0.21676621 E(CORR)= -621.67030529 Delta= 4.40D-08
|
||
|
NORM(A)= 0.10432884D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.0819835D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167661399
|
||
|
DE(Corr)= -0.21676605 E(CORR)= -621.67030513 Delta= 1.58D-07
|
||
|
NORM(A)= 0.10432886D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.0789527D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167660570
|
||
|
DE(Corr)= -0.21676607 E(CORR)= -621.67030515 Delta=-1.90D-08
|
||
|
NORM(A)= 0.10432886D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.8569354D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167661359
|
||
|
DE(Corr)= -0.21676612 E(CORR)= -621.67030520 Delta=-5.47D-08
|
||
|
NORM(A)= 0.10432885D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.4873725D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2167661327
|
||
|
DE(Corr)= -0.21676613 E(CORR)= -621.67030521 Delta=-6.59D-09
|
||
|
NORM(A)= 0.10432885D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-6.59D-09 Conv= 1.00D-07 ErrA1= 6.49D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.26D-02
|
||
|
Time for triples= 66.92 seconds.
|
||
|
T4(CCSD)= -0.81560052D-02
|
||
|
T5(CCSD)= 0.50894921D-04
|
||
|
CCSD(T)= -0.62167841032D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 72.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
||
|
(SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG)
|
||
|
(PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI)
|
||
|
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149
|
||
|
Alpha occ. eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411
|
||
|
Alpha occ. eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140
|
||
|
Alpha virt. eigenvalues -- -0.01677 0.02422 0.02422 0.04354 0.08663
|
||
|
Alpha virt. eigenvalues -- 0.08663 0.09976 0.14026 0.16297 0.16297
|
||
|
Alpha virt. eigenvalues -- 0.20256 0.20256 0.23733 0.30371 0.30371
|
||
|
Alpha virt. eigenvalues -- 0.35957 0.48209 0.48209 0.50033 0.50033
|
||
|
Alpha virt. eigenvalues -- 0.50973 0.53663 0.53663 0.54662 0.54662
|
||
|
Alpha virt. eigenvalues -- 0.55875 0.59389 0.59389 0.67777 0.67777
|
||
|
Alpha virt. eigenvalues -- 0.83109 0.83801 0.83801 0.93494 1.04268
|
||
|
Alpha virt. eigenvalues -- 1.04268 1.42474 1.79182 2.39222 2.39222
|
||
|
Alpha virt. eigenvalues -- 2.46618 2.46618 2.49349 2.52818 2.52818
|
||
|
Alpha virt. eigenvalues -- 2.54920 2.54920 2.62194 2.65552 2.65552
|
||
|
Alpha virt. eigenvalues -- 2.75627 2.75627 2.94798 5.70142
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149
|
||
|
1 1 Na 1S 0.00000 0.99974 0.00000 -0.00002 0.00000
|
||
|
2 2S 0.00000 0.00092 -0.00008 -0.00013 0.00000
|
||
|
3 3S 0.00005 0.00005 -0.00110 -0.00197 0.00000
|
||
|
4 4S -0.00001 0.00017 0.00011 0.00058 0.00000
|
||
|
5 5S 0.00000 -0.00001 0.00006 0.00025 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.00011 -0.00006 0.00008 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00004 0.00008 -0.00087 -0.00223 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00001 -0.00002 -0.00037 0.00005 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00001 0.00012 -0.00011 0.00000
|
||
|
18 10D 0 0.00002 0.00003 -0.00032 -0.00171 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00001 0.00001 -0.00035 -0.00025 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00055
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00001 0.00002 -0.00015 -0.00110 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.99953 0.00000 -0.28121 -0.00038 0.00000
|
||
|
36 2S 0.00198 0.00001 0.97814 0.00120 0.00000
|
||
|
37 3S 0.00020 0.00001 -0.00844 -0.00085 0.00000
|
||
|
38 4S -0.00042 0.00000 0.07993 -0.00018 0.00000
|
||
|
39 5S -0.00015 -0.00008 0.00476 0.00357 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.97306
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00002 0.00000 -0.00107 0.97290 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.00573
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.00001 0.00003 0.00014 -0.00643 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.05822
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00001 -0.00001 -0.00031 0.05869 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00228
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00004 0.00003 -0.00092 0.00072 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.00001 -0.00031 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00001 -0.00001 0.00020 0.00056 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.00003 -0.00001 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411
|
||
|
1 1 Na 1S 0.00000 -0.24535 0.00000 0.00000 -0.00438
|
||
|
2 2S 0.00000 0.81908 0.00000 0.00000 0.01964
|
||
|
3 3S 0.00000 -0.00047 0.00000 0.00000 -0.01417
|
||
|
4 4S 0.00000 0.24738 0.00000 0.00000 -0.00213
|
||
|
5 5S 0.00000 -0.00038 0.00000 0.00000 0.00409
|
||
|
6 6PX 0.00000 0.00000 0.99952 0.00000 0.00000
|
||
|
7 6PY -0.00002 0.00000 0.00000 0.99952 0.00000
|
||
|
8 6PZ 0.00000 -0.01555 0.00000 0.00000 0.99825
|
||
|
9 7PX 0.00000 0.00000 0.00152 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00152 0.00000
|
||
|
11 7PZ 0.00000 -0.00589 0.00000 0.00000 -0.00765
|
||
|
12 8PX 0.00000 0.00000 0.00128 0.00000 0.00000
|
||
|
13 8PY -0.00040 0.00000 0.00000 0.00128 0.00000
|
||
|
14 8PZ 0.00000 0.00152 0.00000 0.00000 0.00131
|
||
|
15 9PX 0.00000 0.00000 -0.00059 0.00000 0.00000
|
||
|
16 9PY 0.00007 0.00000 0.00000 -0.00059 0.00000
|
||
|
17 9PZ 0.00000 -0.00039 0.00000 0.00000 -0.00008
|
||
|
18 10D 0 0.00000 -0.00309 0.00000 0.00000 -0.01090
|
||
|
19 10D+1 0.00000 0.00000 -0.00600 0.00000 0.00000
|
||
|
20 10D-1 0.00023 0.00000 0.00000 -0.00600 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00006 0.00000 0.00000 0.00168
|
||
|
24 11D+1 0.00000 0.00000 0.00282 0.00000 0.00000
|
||
|
25 11D-1 -0.00055 0.00000 0.00000 0.00282 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00146 0.00000 0.00000 -0.00344
|
||
|
29 12F+1 0.00000 0.00000 -0.00073 0.00000 0.00000
|
||
|
30 12F-1 0.00002 0.00000 0.00000 -0.00073 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00012 0.00000 0.00000 0.00185
|
||
|
36 2S 0.00000 -0.00077 0.00000 0.00000 -0.00738
|
||
|
37 3S 0.00000 -0.00006 0.00000 0.00000 0.01129
|
||
|
38 4S 0.00000 -0.00018 0.00000 0.00000 0.00078
|
||
|
39 5S 0.00000 0.00627 0.00000 0.00000 0.02017
|
||
|
40 6PX 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
41 6PY 0.97306 0.00000 0.00000 -0.00057 0.00000
|
||
|
42 6PZ 0.00000 0.00038 0.00000 0.00000 0.00402
|
||
|
43 7PX 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
44 7PY -0.00573 0.00000 0.00000 0.00197 0.00000
|
||
|
45 7PZ 0.00000 -0.00254 0.00000 0.00000 -0.01049
|
||
|
46 8PX 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
47 8PY 0.05822 0.00000 0.00000 0.00024 0.00000
|
||
|
48 8PZ 0.00000 0.00024 0.00000 0.00000 -0.00272
|
||
|
49 9PX 0.00000 0.00000 0.00074 0.00000 0.00000
|
||
|
50 9PY 0.00228 0.00000 0.00000 0.00074 0.00000
|
||
|
51 9PZ 0.00000 -0.00263 0.00000 0.00000 -0.00766
|
||
|
52 10D 0 0.00000 0.00013 0.00000 0.00000 0.00143
|
||
|
53 10D+1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
54 10D-1 -0.00011 0.00000 0.00000 -0.00014 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00115 0.00000 0.00000 0.00222
|
||
|
58 11D+1 0.00000 0.00000 -0.00155 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -0.00155 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00016 0.00000 0.00000 -0.00029
|
||
|
63 12F+1 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
64 12F-1 0.00002 0.00000 0.00000 0.00033 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140 -0.01677
|
||
|
1 1 Na 1S 0.00573 -0.01632 0.00000 0.00000 0.01680
|
||
|
2 2S -0.02320 0.06975 0.00000 0.00000 -0.07873
|
||
|
3 3S 0.04731 -0.18928 0.00000 0.00000 -0.01793
|
||
|
4 4S -0.01462 0.05344 0.00000 0.00000 -0.07339
|
||
|
5 5S -0.00186 0.04484 0.00000 0.00000 0.89197
|
||
|
6 6PX 0.00000 0.00000 -0.02950 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.02950 0.00000
|
||
|
8 6PZ -0.05616 0.08359 0.00000 0.00000 0.06237
|
||
|
9 7PX 0.00000 0.00000 0.03599 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.03599 0.00000
|
||
|
11 7PZ 0.03485 -0.08789 0.00000 0.00000 -0.06890
|
||
|
12 8PX 0.00000 0.00000 0.03425 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.03425 0.00000
|
||
|
14 8PZ 0.00758 0.00984 0.00000 0.00000 -0.24056
|
||
|
15 9PX 0.00000 0.00000 0.00439 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00439 0.00000
|
||
|
17 9PZ 0.00041 0.01127 0.00000 0.00000 -0.27174
|
||
|
18 10D 0 0.01911 -0.05238 0.00000 0.00000 -0.01148
|
||
|
19 10D+1 0.00000 0.00000 0.02104 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.02104 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00611 0.01934 0.00000 0.00000 0.07156
|
||
|
24 11D+1 0.00000 0.00000 0.02862 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.02862 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00889 -0.01528 0.00000 0.00000 0.00790
|
||
|
29 12F+1 0.00000 0.00000 0.01425 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.01425 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.08239 0.00539 0.00000 0.00000 -0.00298
|
||
|
36 2S -0.30868 -0.02154 0.00000 0.00000 0.01486
|
||
|
37 3S 0.58706 0.04125 0.00000 0.00000 -0.01672
|
||
|
38 4S 0.06580 0.00938 0.00000 0.00000 -0.00465
|
||
|
39 5S 0.39056 0.08131 0.00000 0.00000 -0.06511
|
||
|
40 6PX 0.00000 0.00000 -0.24503 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 -0.24503 0.00000
|
||
|
42 6PZ 0.00595 -0.24286 0.00000 0.00000 -0.02721
|
||
|
43 7PX 0.00000 0.00000 0.50827 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.50827 0.00000
|
||
|
45 7PZ -0.01420 0.49962 0.00000 0.00000 0.05142
|
||
|
46 8PX 0.00000 0.00000 0.23981 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.23981 0.00000
|
||
|
48 8PZ -0.00247 0.23601 0.00000 0.00000 0.02847
|
||
|
49 9PX 0.00000 0.00000 0.37383 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.37383 0.00000
|
||
|
51 9PZ 0.00555 0.34051 0.00000 0.00000 0.07029
|
||
|
52 10D 0 0.00143 -0.00487 0.00000 0.00000 -0.00028
|
||
|
53 10D+1 0.00000 0.00000 -0.00431 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 -0.00431 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00505 -0.01760 0.00000 0.00000 0.00214
|
||
|
58 11D+1 0.00000 0.00000 -0.01355 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -0.01355 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00142 0.00368 0.00000 0.00000 0.00053
|
||
|
63 12F+1 0.00000 0.00000 0.00267 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00267 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.02422 0.02422 0.04354 0.08663 0.08663
|
||
|
1 1 Na 1S 0.00000 0.00000 0.01322 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.05650 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.14209 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.05319 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.16879 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.03621 0.00000 -0.08652 0.00000
|
||
|
7 6PY -0.03621 0.00000 0.00000 0.00000 -0.08652
|
||
|
8 6PZ 0.00000 0.00000 0.01936 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.11187 0.00000 -0.13619 0.00000
|
||
|
10 7PY 0.11187 0.00000 0.00000 0.00000 -0.13619
|
||
|
11 7PZ 0.00000 0.00000 -0.03978 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.23213 0.00000 1.68238 0.00000
|
||
|
13 8PY -0.23213 0.00000 0.00000 0.00000 1.68238
|
||
|
14 8PZ 0.00000 0.00000 -0.82862 0.00000 0.00000
|
||
|
15 9PX 0.00000 1.12428 0.00000 -1.22797 0.00000
|
||
|
16 9PY 1.12428 0.00000 0.00000 0.00000 -1.22797
|
||
|
17 9PZ 0.00000 0.00000 1.40114 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00933 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.03939 0.00000 0.04496 0.00000
|
||
|
20 10D-1 0.03939 0.00000 0.00000 0.00000 0.04496
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.23971 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.18274 0.00000 -0.33475 0.00000
|
||
|
25 11D-1 -0.18274 0.00000 0.00000 0.00000 -0.33475
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.04427 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.00279 0.00000 0.01024 0.00000
|
||
|
30 12F-1 -0.00279 0.00000 0.00000 0.00000 0.01024
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 -0.00823 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00933 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.10371 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00661 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.18688 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.02213 0.00000 0.01951 0.00000
|
||
|
41 6PY 0.02213 0.00000 0.00000 0.00000 0.01951
|
||
|
42 6PZ 0.00000 0.00000 -0.00823 0.00000 0.00000
|
||
|
43 7PX 0.00000 -0.03981 0.00000 -0.03144 0.00000
|
||
|
44 7PY -0.03981 0.00000 0.00000 0.00000 -0.03144
|
||
|
45 7PZ 0.00000 0.00000 0.04212 0.00000 0.00000
|
||
|
46 8PX 0.00000 -0.02409 0.00000 -0.02199 0.00000
|
||
|
47 8PY -0.02409 0.00000 0.00000 0.00000 -0.02199
|
||
|
48 8PZ 0.00000 0.00000 0.00372 0.00000 0.00000
|
||
|
49 9PX 0.00000 -0.04325 0.00000 -0.06123 0.00000
|
||
|
50 9PY -0.04325 0.00000 0.00000 0.00000 -0.06123
|
||
|
51 9PZ 0.00000 0.00000 -0.12256 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00138 0.00000 0.00000
|
||
|
53 10D+1 0.00000 -0.00012 0.00000 -0.00437 0.00000
|
||
|
54 10D-1 -0.00012 0.00000 0.00000 0.00000 -0.00437
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00347 0.00000 0.00000
|
||
|
58 11D+1 0.00000 -0.00251 0.00000 -0.01028 0.00000
|
||
|
59 11D-1 -0.00251 0.00000 0.00000 0.00000 -0.01028
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
63 12F+1 0.00000 -0.00079 0.00000 0.00016 0.00000
|
||
|
64 12F-1 -0.00079 0.00000 0.00000 0.00000 0.00016
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.09976 0.14026 0.16297 0.16297 0.20256
|
||
|
1 1 Na 1S 0.02253 0.03963 0.00000 0.00000 0.00000
|
||
|
2 2S -0.02905 -0.09335 0.00000 0.00000 0.00000
|
||
|
3 3S 1.38049 1.82188 0.00000 0.00000 0.00000
|
||
|
4 4S -0.14795 -0.22245 0.00000 0.00000 0.00000
|
||
|
5 5S -1.36796 -1.32169 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02739
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.07311 0.03999 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.04614
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.13525 -0.35850 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.72222
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -1.02565 1.09662 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.27311
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.53889 -0.77135 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.01353 0.13028 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26808
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.25099 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.25099 0.00000
|
||
|
23 11D 0 0.44066 -0.53810 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.32700
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 1.17981 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 1.17981 0.00000
|
||
|
28 12F 0 0.01185 0.03642 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.04151
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.05287 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.05287 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00646 -0.00430 0.00000 0.00000 0.00000
|
||
|
36 2S -0.02199 0.01679 0.00000 0.00000 0.00000
|
||
|
37 3S 0.05672 -0.03235 0.00000 0.00000 0.00000
|
||
|
38 4S 0.01162 -0.00361 0.00000 0.00000 0.00000
|
||
|
39 5S -0.01492 -0.03821 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.06742
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00201 -0.05267 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.03831
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.02958 0.08846 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.08957
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00117 0.05798 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.55877
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.17896 0.27400 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.01381 0.01041 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01404
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.01102 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.01102 0.00000
|
||
|
57 11D 0 -0.01688 -0.01946 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01741
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.01331 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.01331 0.00000
|
||
|
62 12F 0 0.00072 0.00340 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00315
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 -0.00202 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.00202 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.20256 0.23733 0.30371 0.30371 0.35957
|
||
|
1 1 Na 1S 0.00000 0.01290 0.00000 0.00000 0.01792
|
||
|
2 2S 0.00000 -0.04531 0.00000 0.00000 -0.02916
|
||
|
3 3S 0.00000 0.30085 0.00000 0.00000 1.17062
|
||
|
4 4S 0.00000 -0.07865 0.00000 0.00000 -0.11498
|
||
|
5 5S 0.00000 0.31168 0.00000 0.00000 -0.45282
|
||
|
6 6PX 0.00000 0.00000 0.20508 0.00000 0.00000
|
||
|
7 6PY -0.02739 0.00000 0.00000 0.20508 0.00000
|
||
|
8 6PZ 0.00000 0.02281 0.00000 0.00000 -0.16418
|
||
|
9 7PX 0.00000 0.00000 -1.79427 0.00000 0.00000
|
||
|
10 7PY -0.04614 0.00000 0.00000 -1.79427 0.00000
|
||
|
11 7PZ 0.00000 -0.64783 0.00000 0.00000 1.99045
|
||
|
12 8PX 0.00000 0.00000 1.94136 0.00000 0.00000
|
||
|
13 8PY 0.72222 0.00000 0.00000 1.94136 0.00000
|
||
|
14 8PZ 0.00000 1.96181 0.00000 0.00000 -1.24352
|
||
|
15 9PX 0.00000 0.00000 -0.77845 0.00000 0.00000
|
||
|
16 9PY -0.27311 0.00000 0.00000 -0.77845 0.00000
|
||
|
17 9PZ 0.00000 -0.68789 0.00000 0.00000 0.39493
|
||
|
18 10D 0 0.00000 -0.29495 0.00000 0.00000 -0.45960
|
||
|
19 10D+1 0.00000 0.00000 0.19958 0.00000 0.00000
|
||
|
20 10D-1 -0.26808 0.00000 0.00000 0.19958 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 1.33276 0.00000 0.00000 0.69214
|
||
|
24 11D+1 0.00000 0.00000 -0.15790 0.00000 0.00000
|
||
|
25 11D-1 1.32700 0.00000 0.00000 -0.15790 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.02582 0.00000 0.00000 0.03357
|
||
|
29 12F+1 0.00000 0.00000 0.00919 0.00000 0.00000
|
||
|
30 12F-1 -0.04151 0.00000 0.00000 0.00919 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.01347 0.00000 0.00000 -0.01469
|
||
|
36 2S 0.00000 0.13258 0.00000 0.00000 0.08674
|
||
|
37 3S 0.00000 0.03342 0.00000 0.00000 -0.06433
|
||
|
38 4S 0.00000 -0.04255 0.00000 0.00000 -0.02371
|
||
|
39 5S 0.00000 -1.16665 0.00000 0.00000 -0.71309
|
||
|
40 6PX 0.00000 0.00000 -0.01259 0.00000 0.00000
|
||
|
41 6PY 0.06742 0.00000 0.00000 -0.01259 0.00000
|
||
|
42 6PZ 0.00000 -0.00056 0.00000 0.00000 -0.04572
|
||
|
43 7PX 0.00000 0.00000 0.03069 0.00000 0.00000
|
||
|
44 7PY -0.03831 0.00000 0.00000 0.03069 0.00000
|
||
|
45 7PZ 0.00000 -0.01619 0.00000 0.00000 -0.03867
|
||
|
46 8PX 0.00000 0.00000 0.01311 0.00000 0.00000
|
||
|
47 8PY -0.08957 0.00000 0.00000 0.01311 0.00000
|
||
|
48 8PZ 0.00000 0.00456 0.00000 0.00000 0.06964
|
||
|
49 9PX 0.00000 0.00000 0.02352 0.00000 0.00000
|
||
|
50 9PY -0.55877 0.00000 0.00000 0.02352 0.00000
|
||
|
51 9PZ 0.00000 -0.05258 0.00000 0.00000 0.79392
|
||
|
52 10D 0 0.00000 -0.02694 0.00000 0.00000 0.03667
|
||
|
53 10D+1 0.00000 0.00000 0.01670 0.00000 0.00000
|
||
|
54 10D-1 -0.01404 0.00000 0.00000 0.01670 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.04312 0.00000 0.00000 0.00008
|
||
|
58 11D+1 0.00000 0.00000 0.04369 0.00000 0.00000
|
||
|
59 11D-1 -0.01741 0.00000 0.00000 0.04369 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00353 0.00000 0.00000 0.00418
|
||
|
63 12F+1 0.00000 0.00000 -0.00320 0.00000 0.00000
|
||
|
64 12F-1 0.00315 0.00000 0.00000 -0.00320 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.48209 0.48209 0.50033 0.50033 0.50973
|
||
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.01410
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04633
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.13403
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.16745
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.55594
|
||
|
6 6PX 0.00000 -0.01190 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.01190 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02969
|
||
|
9 7PX 0.00000 0.13924 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.13924 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.73077
|
||
|
12 8PX 0.00000 -0.05959 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.05959 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.15430
|
||
|
15 9PX 0.00000 0.03667 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.03667 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.26848
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.24141
|
||
|
19 10D+1 0.00000 1.40954 0.00000 0.00000 0.00000
|
||
|
20 10D-1 1.40954 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 1.43048 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.43048 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.07913
|
||
|
24 11D+1 0.00000 -0.88519 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.88519 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.98777 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.98777 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.88440
|
||
|
29 12F+1 0.00000 -0.06500 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.06500 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.41574 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.41574 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00751
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.13734
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.13842
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00219
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -2.23499
|
||
|
40 6PX 0.00000 -0.00884 0.00000 0.00000 0.00000
|
||
|
41 6PY -0.00884 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.09590
|
||
|
43 7PX 0.00000 0.19791 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.19791 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.57230
|
||
|
46 8PX 0.00000 -0.01811 0.00000 0.00000 0.00000
|
||
|
47 8PY -0.01811 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.06127
|
||
|
49 9PX 0.00000 -0.36191 0.00000 0.00000 0.00000
|
||
|
50 9PY -0.36191 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 2.38390
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.09615
|
||
|
53 10D+1 0.00000 -0.06547 0.00000 0.00000 0.00000
|
||
|
54 10D-1 -0.06547 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 -0.01401 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 -0.01401 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.12985
|
||
|
58 11D+1 0.00000 -0.15296 0.00000 0.00000 0.00000
|
||
|
59 11D-1 -0.15296 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 -0.02906 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 -0.02906 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.01374
|
||
|
63 12F+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 -0.00382 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.00382 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.53663 0.53663 0.54662 0.54662 0.55875
|
||
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00518
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00691
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.62322
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00251
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.42401
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02408
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.78112
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.68889
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.10367
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.27874
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.64424 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.64424 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -1.07800
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.42230 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.42230 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.71958
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.82447 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.82447 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.99990 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.99990 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00958
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.03886
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.07754
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01984
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.25139
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03802
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12068
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.07028
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.80637
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.07020
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.05325 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.05325 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.11424
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.20623 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.20623 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00598
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 -0.00420 0.00000 0.00000 0.00000
|
||
|
66 12F-2 -0.00420 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00375 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00375 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.59389 0.59389 0.67777 0.67777 0.83109
|
||
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.01891
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.21515
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.49255
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.14937
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.63432
|
||
|
6 6PX 0.00000 0.00197 0.00000 -0.01362 0.00000
|
||
|
7 6PY 0.00197 0.00000 -0.01362 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08803
|
||
|
9 7PX 0.00000 -0.01412 0.00000 -0.01762 0.00000
|
||
|
10 7PY -0.01412 0.00000 -0.01762 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.31014
|
||
|
12 8PX 0.00000 0.40344 0.00000 -0.40315 0.00000
|
||
|
13 8PY 0.40344 0.00000 -0.40315 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.89604
|
||
|
15 9PX 0.00000 -0.09887 0.00000 0.07101 0.00000
|
||
|
16 9PY -0.09887 0.00000 0.07101 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.17366
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.06954
|
||
|
19 10D+1 0.00000 -0.17995 0.00000 0.43234 0.00000
|
||
|
20 10D-1 -0.17995 0.00000 0.43234 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.64225
|
||
|
24 11D+1 0.00000 0.63497 0.00000 -0.71388 0.00000
|
||
|
25 11D-1 0.63497 0.00000 -0.71388 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.55437
|
||
|
29 12F+1 0.00000 1.12456 0.00000 0.08866 0.00000
|
||
|
30 12F-1 1.12456 0.00000 0.08866 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.02630
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.07571
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.53706
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01385
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 1.38026
|
||
|
40 6PX 0.00000 0.00729 0.00000 0.14347 0.00000
|
||
|
41 6PY 0.00729 0.00000 0.14347 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.07151
|
||
|
43 7PX 0.00000 0.13301 0.00000 -1.25625 0.00000
|
||
|
44 7PY 0.13301 0.00000 -1.25625 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.77038
|
||
|
46 8PX 0.00000 -0.02665 0.00000 -0.03514 0.00000
|
||
|
47 8PY -0.02665 0.00000 -0.03514 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01281
|
||
|
49 9PX 0.00000 -0.99078 0.00000 1.66320 0.00000
|
||
|
50 9PY -0.99078 0.00000 1.66320 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.94563
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.13005
|
||
|
53 10D+1 0.00000 -0.10671 0.00000 -0.00562 0.00000
|
||
|
54 10D-1 -0.10671 0.00000 -0.00562 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.71686
|
||
|
58 11D+1 0.00000 -0.10077 0.00000 0.03066 0.00000
|
||
|
59 11D-1 -0.10077 0.00000 0.03066 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.01269
|
||
|
63 12F+1 0.00000 -0.01607 0.00000 -0.00119 0.00000
|
||
|
64 12F-1 -0.01607 0.00000 -0.00119 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.83801 0.83801 0.93494 1.04268 1.04268
|
||
|
1 1 Na 1S 0.00000 0.00000 0.01633 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.01785 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.97984 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.17616 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.31794 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04120
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.04120 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.09527 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.49454
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.49454 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.35705 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.09037
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.09037 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.49784 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00892
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00892 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.15414 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 1.42071 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.73266
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.73266 0.00000
|
||
|
21 10D+2 0.00000 -0.12579 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.12579 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.34836 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.15317
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.15317 0.00000
|
||
|
26 11D+2 0.00000 -0.04696 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.04696 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.91152 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.82007
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.82007 0.00000
|
||
|
31 12F+2 0.00000 -0.44477 0.00000 0.00000 0.00000
|
||
|
32 12F-2 -0.44477 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 -0.05686 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.03360 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.93342 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.02611 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.40705 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00294
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00294 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.09478 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.21980
|
||
|
44 7PY 0.00000 0.00000 0.00000 -0.21980 0.00000
|
||
|
45 7PZ 0.00000 0.00000 1.01991 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.01887
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.01887 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.01804 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 1.10465
|
||
|
50 9PY 0.00000 0.00000 0.00000 1.10465 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.03334 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.00849 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.18067
|
||
|
54 10D-1 0.00000 0.00000 0.00000 -0.18067 0.00000
|
||
|
55 10D+2 0.00000 0.15503 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.15503 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.56864 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -1.06684
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -1.06684 0.00000
|
||
|
60 11D+2 0.00000 0.90043 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.90043 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.01372 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00741
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.00741 0.00000
|
||
|
65 12F+2 0.00000 0.00408 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00408 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.42474 1.79182 2.39222 2.39222 2.46618
|
||
|
1 1 Na 1S -0.04803 0.07780 0.00000 0.00000 0.00000
|
||
|
2 2S 0.22031 -1.65873 0.00000 0.00000 0.00000
|
||
|
3 3S -3.53018 -2.74968 0.00000 0.00000 0.00000
|
||
|
4 4S 0.06840 2.29170 0.00000 0.00000 0.00000
|
||
|
5 5S 0.61048 0.79893 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00635
|
||
|
8 6PZ 0.00686 0.02946 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.10734
|
||
|
11 7PZ -3.46492 -1.56910 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04936
|
||
|
14 8PZ -0.09769 -0.25932 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.02230
|
||
|
17 9PZ 0.13743 0.13554 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -2.02354 -0.94537 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.11657
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.01037 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.01037 0.00000 0.00000
|
||
|
23 11D 0 -0.33249 -0.32462 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08826
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.05513 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.05513 0.00000 0.00000
|
||
|
28 12F 0 -0.90755 -0.60969 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.16077
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.11122 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.11122 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S -0.10372 -0.03325 0.00000 0.00000 0.00000
|
||
|
36 2S -0.34432 -0.10741 0.00000 0.00000 0.00000
|
||
|
37 3S -2.31074 -0.76767 0.00000 0.00000 0.00000
|
||
|
38 4S -0.28160 -0.17259 0.00000 0.00000 0.00000
|
||
|
39 5S 6.43444 3.00755 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.05183
|
||
|
42 6PZ 0.07524 0.04969 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.10572
|
||
|
45 7PZ -0.16537 -0.24437 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.15055
|
||
|
48 8PZ -0.12588 -0.07736 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.19516
|
||
|
51 9PZ -2.63608 -1.06658 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.17754 -0.13831 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.91090
|
||
|
55 10D+2 0.00000 0.00000 0.00000 1.22525 0.00000
|
||
|
56 10D-2 0.00000 0.00000 1.22525 0.00000 0.00000
|
||
|
57 11D 0 0.82843 0.29813 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.76538
|
||
|
60 11D+2 0.00000 0.00000 0.00000 -0.89250 0.00000
|
||
|
61 11D-2 0.00000 0.00000 -0.89250 0.00000 0.00000
|
||
|
62 12F 0 0.01463 -0.10606 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.67792
|
||
|
65 12F+2 0.00000 0.00000 0.00000 -0.17020 0.00000
|
||
|
66 12F-2 0.00000 0.00000 -0.17020 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.46618 2.49349 2.52818 2.52818 2.54920
|
||
|
1 1 Na 1S 0.00000 -0.00182 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.04314 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.73238 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.08676 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.25669 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00635 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.01670 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.10734 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.68516 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.04936 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.20726 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.02230 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.03383 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.36789 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.11657 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07364
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.07274 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.08826 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.01465
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.07139 0.00000 0.00000 0.00000
|
||
|
29 12F+1 -0.16077 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.12630
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 -0.02950 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.02950 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.01073 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.01253 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.19081 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.11994 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.78076 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.05183 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.02574 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.10572 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.08925 0.00000 0.00000 0.00000
|
||
|
46 8PX -0.15055 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 -0.07223 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.19516 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 -0.57822 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.75715 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.91090 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.22603
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.69724 0.00000 0.00000 0.00000
|
||
|
58 11D+1 -0.76538 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.19386
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.79463 0.00000 0.00000 0.00000
|
||
|
63 12F+1 -0.67792 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.99137
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 1.00032 0.00000
|
||
|
68 12F-3 0.00000 0.00000 1.00032 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.54920 2.62194 2.65552 2.65552 2.75627
|
||
|
1 1 Na 1S 0.00000 -0.02377 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.30120 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.17071 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.33649 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.36417 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.01856 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.01856 0.00000 0.00414
|
||
|
8 6PZ 0.00000 -0.06265 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.30218 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.30218 0.00000 0.07348
|
||
|
11 7PZ 0.00000 -1.30142 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.05257 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.05257 0.00000 0.17427
|
||
|
14 8PZ 0.00000 0.37144 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.02139 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.02139 0.00000 -0.02681
|
||
|
17 9PZ 0.00000 -0.05070 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.73569 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.43985 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.43985 0.00000 -0.01285
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.07364 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.14743 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.03388 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.03388 0.00000 0.25539
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.01465 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.20485 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.35860 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.35860 0.00000 0.07847
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.12630 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.02057 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.05501 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.32693 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.27142 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 1.50517 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.11364 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.11364 0.00000 0.63419
|
||
|
42 6PZ 0.00000 0.14200 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.28948 0.00000
|
||
|
44 7PY 0.00000 0.00000 -0.28948 0.00000 2.08734
|
||
|
45 7PZ 0.00000 0.46992 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.33944 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.33944 0.00000 -1.93302
|
||
|
48 8PZ 0.00000 -0.42280 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.31718 0.00000
|
||
|
50 9PY 0.00000 0.00000 -0.31718 0.00000 -1.05914
|
||
|
51 9PZ 0.00000 -1.23186 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -1.00149 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.88017 0.00000
|
||
|
54 10D-1 0.00000 0.00000 -0.88017 0.00000 -0.24731
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.22603 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 1.03587 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.90758 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.90758 0.00000 0.26110
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 -0.19386 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.59783 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.75197 0.00000
|
||
|
64 12F-1 0.00000 0.00000 -0.75197 0.00000 -0.07751
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.99137 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
V V V
|
||
|
Eigenvalues -- 2.75627 2.94798 5.70142
|
||
|
1 1 Na 1S 0.00000 -0.01237 -0.01219
|
||
|
2 2S 0.00000 -0.09510 -0.13911
|
||
|
3 3S 0.00000 -1.57727 -2.47466
|
||
|
4 4S 0.00000 0.36555 0.36956
|
||
|
5 5S 0.00000 0.29630 0.36154
|
||
|
6 6PX 0.00414 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.03918 -0.03298
|
||
|
9 7PX 0.07348 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.66346 -2.13708
|
||
|
12 8PX 0.17427 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.09827 -0.35376
|
||
|
15 9PX -0.02681 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.04753 0.15900
|
||
|
18 10D 0 0.00000 -1.19018 -1.08373
|
||
|
19 10D+1 -0.01285 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.10738 -0.45766
|
||
|
24 11D+1 0.25539 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.68453 -0.52124
|
||
|
29 12F+1 0.07847 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.02067 -0.06812
|
||
|
36 2S 0.00000 0.03075 -3.24297
|
||
|
37 3S 0.00000 -0.37972 -5.18546
|
||
|
38 4S 0.00000 -0.29874 4.08679
|
||
|
39 5S 0.00000 2.49117 5.67879
|
||
|
40 6PX 0.63419 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.63935 -0.04004
|
||
|
43 7PX 2.08734 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 -2.42699 -0.20840
|
||
|
46 8PX -1.93302 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 2.01175 0.15173
|
||
|
49 9PX -1.05914 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 -0.22194 -1.71759
|
||
|
52 10D 0 0.00000 -0.28446 -0.23007
|
||
|
53 10D+1 -0.24731 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.54733 0.59035
|
||
|
58 11D+1 0.26110 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.13081 -0.06432
|
||
|
63 12F+1 -0.07751 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06000
|
||
|
2 2S -0.20140 0.67668
|
||
|
3 3S 0.00359 -0.01496 0.03827
|
||
|
4 4S -0.06147 0.20665 -0.01089 0.06427
|
||
|
5 5S -0.00068 0.00294 -0.00863 0.00232 0.00203
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00235 0.01400 -0.03262 -0.00069 0.00794
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00319 -0.01192 0.01840 -0.00665 -0.00404
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00051 0.00178 -0.00152 0.00079 0.00043
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00008 0.00045 -0.00211 0.00050 0.00050
|
||
|
18 10D 0 0.00180 -0.00684 0.01098 -0.00382 -0.00243
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00029 0.00129 -0.00340 0.00096 0.00086
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00069 -0.00253 0.00336 -0.00130 -0.00072
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00035 -0.00138 0.00321 -0.00093 0.00007
|
||
|
36 2S -0.00119 0.00480 -0.01150 0.00329 -0.00036
|
||
|
37 3S 0.00267 -0.01057 0.01982 -0.00642 0.00080
|
||
|
38 4S 0.00027 -0.00101 0.00124 -0.00050 0.00031
|
||
|
39 5S -0.00080 0.00214 0.00279 0.00015 0.00300
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00387 -0.01681 0.04428 -0.01241 -0.01064
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.00754 0.03289 -0.09508 0.02630 0.02239
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ -0.00393 0.01666 -0.04487 0.01275 0.01059
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00482 0.02132 -0.06408 0.01748 0.01523
|
||
|
52 10D 0 0.00005 -0.00023 0.00097 -0.00025 -0.00022
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00002 -0.00036 0.00354 -0.00073 -0.00079
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00003 0.00015 -0.00076 0.00018 0.00017
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99990
|
||
|
7 6PY 0.00000 0.99990
|
||
|
8 6PZ 0.00000 0.00000 1.00688
|
||
|
9 7PX 0.00046 0.00000 0.00000 0.00130
|
||
|
10 7PY 0.00000 0.00046 0.00000 0.00000 0.00130
|
||
|
11 7PZ 0.00000 0.00000 -0.01684 0.00000 0.00000
|
||
|
12 8PX 0.00027 0.00000 0.00000 0.00123 0.00000
|
||
|
13 8PY 0.00000 0.00027 0.00000 0.00000 0.00123
|
||
|
14 8PZ 0.00000 0.00000 0.00168 0.00000 0.00000
|
||
|
15 9PX -0.00072 0.00000 0.00000 0.00016 0.00000
|
||
|
16 9PY 0.00000 -0.00072 0.00000 0.00000 0.00016
|
||
|
17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.01628 0.00000 0.00000
|
||
|
19 10D+1 -0.00662 0.00000 0.00000 0.00075 0.00000
|
||
|
20 10D-1 0.00000 -0.00662 0.00000 0.00000 0.00075
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00295 0.00000 0.00000
|
||
|
24 11D+1 0.00197 0.00000 0.00000 0.00103 0.00000
|
||
|
25 11D-1 0.00000 0.00197 0.00000 0.00000 0.00103
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00518 0.00000 0.00000
|
||
|
29 12F+1 -0.00115 0.00000 0.00000 0.00051 0.00000
|
||
|
30 12F-1 0.00000 -0.00115 0.00000 0.00000 0.00051
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00812 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.01825 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00213 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00490 0.00000 0.00000
|
||
|
40 6PX 0.00664 0.00000 0.00000 -0.00882 0.00000
|
||
|
41 6PY 0.00000 0.00664 0.00000 0.00000 -0.00882
|
||
|
42 6PZ 0.00000 0.00000 -0.01655 0.00000 0.00000
|
||
|
43 7PX -0.01303 0.00000 0.00000 0.01830 0.00000
|
||
|
44 7PY 0.00000 -0.01303 0.00000 0.00000 0.01830
|
||
|
45 7PZ 0.00000 0.00000 0.03213 0.00000 0.00000
|
||
|
46 8PX -0.00684 0.00000 0.00000 0.00863 0.00000
|
||
|
47 8PY 0.00000 -0.00684 0.00000 0.00000 0.00863
|
||
|
48 8PZ 0.00000 0.00000 0.01715 0.00000 0.00000
|
||
|
49 9PX -0.01029 0.00000 0.00000 0.01346 0.00000
|
||
|
50 9PY 0.00000 -0.01029 0.00000 0.00000 0.01346
|
||
|
51 9PZ 0.00000 0.00000 0.02054 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00093 0.00000 0.00000
|
||
|
53 10D+1 -0.00002 0.00000 0.00000 -0.00016 0.00000
|
||
|
54 10D-1 0.00000 -0.00002 0.00000 0.00000 -0.00016
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00044 0.00000 0.00000
|
||
|
58 11D+1 -0.00115 0.00000 0.00000 -0.00049 0.00000
|
||
|
59 11D-1 0.00000 -0.00115 0.00000 0.00000 -0.00049
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
63 12F+1 0.00025 0.00000 0.00000 0.00010 0.00000
|
||
|
64 12F-1 0.00000 0.00025 0.00000 0.00000 0.00010
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00904
|
||
|
12 8PX 0.00000 0.00117
|
||
|
13 8PY 0.00000 0.00000 0.00117
|
||
|
14 8PZ -0.00062 0.00000 0.00000 0.00016
|
||
|
15 9PX 0.00000 0.00015 0.00000 0.00000 0.00002
|
||
|
16 9PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
17 9PZ -0.00097 0.00000 0.00000 0.00011 0.00000
|
||
|
18 10D 0 0.00537 0.00000 0.00000 -0.00039 0.00000
|
||
|
19 10D+1 0.00000 0.00071 0.00000 0.00000 0.00010
|
||
|
20 10D-1 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00150 0.00000 0.00000 0.00024 0.00000
|
||
|
24 11D+1 0.00000 0.00098 0.00000 0.00000 0.00012
|
||
|
25 11D-1 0.00000 0.00000 0.00098 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00169 0.00000 0.00000 -0.00009 0.00000
|
||
|
29 12F+1 0.00000 0.00049 0.00000 0.00000 0.00006
|
||
|
30 12F-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00267 0.00000 0.00000 0.00080 0.00000
|
||
|
36 2S -0.00966 0.00000 0.00000 -0.00292 0.00000
|
||
|
37 3S 0.01675 0.00000 0.00000 0.00487 0.00000
|
||
|
38 4S 0.00139 0.00000 0.00000 0.00056 0.00000
|
||
|
39 5S 0.00626 0.00000 0.00000 0.00380 0.00000
|
||
|
40 6PX 0.00000 -0.00878 0.00000 0.00000 -0.00101
|
||
|
41 6PY 0.00000 0.00000 -0.00878 0.00000 0.00000
|
||
|
42 6PZ 0.01935 0.00000 0.00000 -0.00229 0.00000
|
||
|
43 7PX 0.00000 0.01741 0.00000 0.00000 0.00223
|
||
|
44 7PY 0.00000 0.00000 0.01741 0.00000 0.00000
|
||
|
45 7PZ -0.04430 0.00000 0.00000 0.00479 0.00000
|
||
|
46 8PX 0.00000 0.00819 0.00000 0.00000 0.00106
|
||
|
47 8PY 0.00000 0.00000 0.00819 0.00000 0.00000
|
||
|
48 8PZ -0.02094 0.00000 0.00000 0.00230 0.00000
|
||
|
49 9PX 0.00000 0.01280 0.00000 0.00000 0.00164
|
||
|
50 9PY 0.00000 0.00000 0.01280 0.00000 0.00000
|
||
|
51 9PZ -0.02966 0.00000 0.00000 0.00338 0.00000
|
||
|
52 10D 0 0.00047 0.00000 0.00000 -0.00004 0.00000
|
||
|
53 10D+1 0.00000 -0.00015 0.00000 0.00000 -0.00002
|
||
|
54 10D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00170 0.00000 0.00000 -0.00013 0.00000
|
||
|
58 11D+1 0.00000 -0.00047 0.00000 0.00000 -0.00006
|
||
|
59 11D-1 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00037 0.00000 0.00000 0.00002 0.00000
|
||
|
63 12F+1 0.00000 0.00009 0.00000 0.00000 0.00001
|
||
|
64 12F-1 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 12F-1 0.00000 0.00064 0.00000 0.00000 0.00100
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.11605
|
||
|
52 10D 0 -0.00166 0.00003
|
||
|
53 10D+1 0.00000 0.00000 0.00002
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00002
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00598 0.00010 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00125 -0.00002 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00034
|
||
|
58 11D+1 0.00000 0.00000 0.00019
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00019
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00002
|
||
|
63 12F+1 0.00000 0.00000 0.00001
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06000
|
||
|
2 2S -0.20140 0.67668
|
||
|
3 3S 0.00359 -0.01496 0.03827
|
||
|
4 4S -0.06147 0.20665 -0.01089 0.06427
|
||
|
5 5S -0.00068 0.00294 -0.00863 0.00232 0.00203
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00235 0.01400 -0.03262 -0.00069 0.00794
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00319 -0.01192 0.01840 -0.00665 -0.00404
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00051 0.00178 -0.00152 0.00079 0.00043
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00008 0.00045 -0.00211 0.00050 0.00050
|
||
|
18 10D 0 0.00180 -0.00684 0.01098 -0.00382 -0.00243
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00029 0.00129 -0.00340 0.00096 0.00086
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00069 -0.00253 0.00336 -0.00130 -0.00072
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00035 -0.00138 0.00321 -0.00093 0.00007
|
||
|
36 2S -0.00119 0.00480 -0.01150 0.00329 -0.00036
|
||
|
37 3S 0.00267 -0.01057 0.01982 -0.00642 0.00080
|
||
|
38 4S 0.00027 -0.00101 0.00124 -0.00050 0.00031
|
||
|
39 5S -0.00080 0.00214 0.00279 0.00015 0.00300
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00387 -0.01681 0.04428 -0.01241 -0.01064
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.00754 0.03289 -0.09508 0.02630 0.02239
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ -0.00393 0.01666 -0.04487 0.01275 0.01059
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00482 0.02132 -0.06408 0.01748 0.01523
|
||
|
52 10D 0 0.00005 -0.00023 0.00097 -0.00025 -0.00022
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00002 -0.00036 0.00354 -0.00073 -0.00079
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00003 0.00015 -0.00076 0.00018 0.00017
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99990
|
||
|
7 6PY 0.00000 0.99990
|
||
|
8 6PZ 0.00000 0.00000 1.00688
|
||
|
9 7PX 0.00046 0.00000 0.00000 0.00130
|
||
|
10 7PY 0.00000 0.00046 0.00000 0.00000 0.00130
|
||
|
11 7PZ 0.00000 0.00000 -0.01684 0.00000 0.00000
|
||
|
12 8PX 0.00027 0.00000 0.00000 0.00123 0.00000
|
||
|
13 8PY 0.00000 0.00027 0.00000 0.00000 0.00123
|
||
|
14 8PZ 0.00000 0.00000 0.00168 0.00000 0.00000
|
||
|
15 9PX -0.00072 0.00000 0.00000 0.00016 0.00000
|
||
|
16 9PY 0.00000 -0.00072 0.00000 0.00000 0.00016
|
||
|
17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.01628 0.00000 0.00000
|
||
|
19 10D+1 -0.00662 0.00000 0.00000 0.00075 0.00000
|
||
|
20 10D-1 0.00000 -0.00662 0.00000 0.00000 0.00075
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00295 0.00000 0.00000
|
||
|
24 11D+1 0.00197 0.00000 0.00000 0.00103 0.00000
|
||
|
25 11D-1 0.00000 0.00197 0.00000 0.00000 0.00103
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00518 0.00000 0.00000
|
||
|
29 12F+1 -0.00115 0.00000 0.00000 0.00051 0.00000
|
||
|
30 12F-1 0.00000 -0.00115 0.00000 0.00000 0.00051
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00812 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.01825 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00213 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00490 0.00000 0.00000
|
||
|
40 6PX 0.00664 0.00000 0.00000 -0.00882 0.00000
|
||
|
41 6PY 0.00000 0.00664 0.00000 0.00000 -0.00882
|
||
|
42 6PZ 0.00000 0.00000 -0.01655 0.00000 0.00000
|
||
|
43 7PX -0.01303 0.00000 0.00000 0.01830 0.00000
|
||
|
44 7PY 0.00000 -0.01303 0.00000 0.00000 0.01830
|
||
|
45 7PZ 0.00000 0.00000 0.03213 0.00000 0.00000
|
||
|
46 8PX -0.00684 0.00000 0.00000 0.00863 0.00000
|
||
|
47 8PY 0.00000 -0.00684 0.00000 0.00000 0.00863
|
||
|
48 8PZ 0.00000 0.00000 0.01715 0.00000 0.00000
|
||
|
49 9PX -0.01029 0.00000 0.00000 0.01346 0.00000
|
||
|
50 9PY 0.00000 -0.01029 0.00000 0.00000 0.01346
|
||
|
51 9PZ 0.00000 0.00000 0.02054 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00093 0.00000 0.00000
|
||
|
53 10D+1 -0.00002 0.00000 0.00000 -0.00016 0.00000
|
||
|
54 10D-1 0.00000 -0.00002 0.00000 0.00000 -0.00016
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00044 0.00000 0.00000
|
||
|
58 11D+1 -0.00115 0.00000 0.00000 -0.00049 0.00000
|
||
|
59 11D-1 0.00000 -0.00115 0.00000 0.00000 -0.00049
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
63 12F+1 0.00025 0.00000 0.00000 0.00010 0.00000
|
||
|
64 12F-1 0.00000 0.00025 0.00000 0.00000 0.00010
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00904
|
||
|
12 8PX 0.00000 0.00117
|
||
|
13 8PY 0.00000 0.00000 0.00117
|
||
|
14 8PZ -0.00062 0.00000 0.00000 0.00016
|
||
|
15 9PX 0.00000 0.00015 0.00000 0.00000 0.00002
|
||
|
16 9PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
17 9PZ -0.00097 0.00000 0.00000 0.00011 0.00000
|
||
|
18 10D 0 0.00537 0.00000 0.00000 -0.00039 0.00000
|
||
|
19 10D+1 0.00000 0.00071 0.00000 0.00000 0.00010
|
||
|
20 10D-1 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00150 0.00000 0.00000 0.00024 0.00000
|
||
|
24 11D+1 0.00000 0.00098 0.00000 0.00000 0.00012
|
||
|
25 11D-1 0.00000 0.00000 0.00098 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00169 0.00000 0.00000 -0.00009 0.00000
|
||
|
29 12F+1 0.00000 0.00049 0.00000 0.00000 0.00006
|
||
|
30 12F-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00267 0.00000 0.00000 0.00080 0.00000
|
||
|
36 2S -0.00966 0.00000 0.00000 -0.00292 0.00000
|
||
|
37 3S 0.01675 0.00000 0.00000 0.00487 0.00000
|
||
|
38 4S 0.00139 0.00000 0.00000 0.00056 0.00000
|
||
|
39 5S 0.00626 0.00000 0.00000 0.00380 0.00000
|
||
|
40 6PX 0.00000 -0.00878 0.00000 0.00000 -0.00101
|
||
|
41 6PY 0.00000 0.00000 -0.00878 0.00000 0.00000
|
||
|
42 6PZ 0.01935 0.00000 0.00000 -0.00229 0.00000
|
||
|
43 7PX 0.00000 0.01741 0.00000 0.00000 0.00223
|
||
|
44 7PY 0.00000 0.00000 0.01741 0.00000 0.00000
|
||
|
45 7PZ -0.04430 0.00000 0.00000 0.00479 0.00000
|
||
|
46 8PX 0.00000 0.00819 0.00000 0.00000 0.00106
|
||
|
47 8PY 0.00000 0.00000 0.00819 0.00000 0.00000
|
||
|
48 8PZ -0.02094 0.00000 0.00000 0.00230 0.00000
|
||
|
49 9PX 0.00000 0.01280 0.00000 0.00000 0.00164
|
||
|
50 9PY 0.00000 0.00000 0.01280 0.00000 0.00000
|
||
|
51 9PZ -0.02966 0.00000 0.00000 0.00338 0.00000
|
||
|
52 10D 0 0.00047 0.00000 0.00000 -0.00004 0.00000
|
||
|
53 10D+1 0.00000 -0.00015 0.00000 0.00000 -0.00002
|
||
|
54 10D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00170 0.00000 0.00000 -0.00013 0.00000
|
||
|
58 11D+1 0.00000 -0.00047 0.00000 0.00000 -0.00006
|
||
|
59 11D-1 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00037 0.00000 0.00000 0.00002 0.00000
|
||
|
63 12F+1 0.00000 0.00009 0.00000 0.00000 0.00001
|
||
|
64 12F-1 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00002
|
||
|
17 9PZ 0.00000 0.00013
|
||
|
18 10D 0 0.00000 -0.00058 0.00324
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00048
|
||
|
20 10D-1 0.00010 0.00000 0.00000 0.00000 0.00048
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00022 -0.00091 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00059 0.00000
|
||
|
25 11D-1 0.00012 0.00000 0.00000 0.00000 0.00059
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00017 0.00101 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
30 12F-1 0.00006 0.00000 0.00000 0.00000 0.00030
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00005 0.00138 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.00025 -0.00500 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00070 0.00894 0.00000 0.00000
|
||
|
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56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00034
|
||
|
58 11D+1 0.00000 0.00000 0.00019
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00019
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00002
|
||
|
63 12F+1 0.00000 0.00000 0.00001
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 2.12000
|
||
|
2 2S -0.10062 1.35337
|
||
|
3 3S 0.00019 -0.00703 0.07655
|
||
|
4 4S -0.01971 0.33266 -0.01082 0.12854
|
||
|
5 5S -0.00003 0.00079 -0.01482 0.00133 0.00406
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00094 0.00000 -0.00003
|
||
|
37 3S 0.00000 -0.00003 0.00786 -0.00018 0.00032
|
||
|
38 4S 0.00000 0.00000 0.00026 0.00000 0.00006
|
||
|
39 5S -0.00001 0.00012 0.00196 0.00002 0.00217
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.00068 0.00001 0.00007
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00001 -0.00062 0.02902 -0.00253 -0.00300
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00454 -0.00012 -0.00045
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00015 -0.00509 0.05150 -0.00887 -0.00625
|
||
|
52 10D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00002 0.00053 -0.00015 -0.00002
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.99980
|
||
|
7 6PY 0.00000 1.99980
|
||
|
8 6PZ 0.00000 0.00000 2.01376
|
||
|
9 7PX 0.00018 0.00000 0.00000 0.00260
|
||
|
10 7PY 0.00000 0.00018 0.00000 0.00000 0.00260
|
||
|
11 7PZ 0.00000 0.00000 -0.00666 0.00000 0.00000
|
||
|
12 8PX 0.00005 0.00000 0.00000 0.00188 0.00000
|
||
|
13 8PY 0.00000 0.00005 0.00000 0.00000 0.00188
|
||
|
14 8PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
15 9PX -0.00005 0.00000 0.00000 0.00012 0.00000
|
||
|
16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00012
|
||
|
17 9PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00053 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
42 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
43 7PX -0.00015 0.00000 0.00000 0.00459 0.00000
|
||
|
44 7PY 0.00000 -0.00015 0.00000 0.00000 0.00459
|
||
|
45 7PZ 0.00000 0.00000 -0.00272 0.00000 0.00000
|
||
|
46 8PX -0.00001 0.00000 0.00000 0.00071 0.00000
|
||
|
47 8PY 0.00000 -0.00001 0.00000 0.00000 0.00071
|
||
|
48 8PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
49 9PX -0.00075 0.00000 0.00000 0.00870 0.00000
|
||
|
50 9PY 0.00000 -0.00075 0.00000 0.00000 0.00870
|
||
|
51 9PZ 0.00000 0.00000 -0.00483 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
58 11D+1 0.00005 0.00000 0.00000 0.00016 0.00000
|
||
|
59 11D-1 0.00000 0.00005 0.00000 0.00000 0.00016
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.01807
|
||
|
12 8PX 0.00000 0.00235
|
||
|
13 8PY 0.00000 0.00000 0.00235
|
||
|
14 8PZ -0.00094 0.00000 0.00000 0.00032
|
||
|
15 9PX 0.00000 0.00023 0.00000 0.00000 0.00004
|
||
|
16 9PY 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
17 9PZ -0.00074 0.00000 0.00000 0.00018 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00006 0.00000 0.00000 0.00002 0.00000
|
||
|
36 2S -0.00149 0.00000 0.00000 -0.00044 0.00000
|
||
|
37 3S 0.01135 0.00000 0.00000 0.00327 0.00000
|
||
|
38 4S 0.00053 0.00000 0.00000 0.00021 0.00000
|
||
|
39 5S 0.00621 0.00000 0.00000 0.00400 0.00000
|
||
|
40 6PX 0.00000 -0.00011 0.00000 0.00000 -0.00001
|
||
|
41 6PY 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
42 6PZ -0.00067 0.00000 0.00000 0.00001 0.00000
|
||
|
43 7PX 0.00000 0.00435 0.00000 0.00000 0.00030
|
||
|
44 7PY 0.00000 0.00000 0.00435 0.00000 0.00000
|
||
|
45 7PZ 0.02321 0.00000 0.00000 -0.00042 0.00000
|
||
|
46 8PX 0.00000 0.00066 0.00000 0.00000 0.00004
|
||
|
47 8PY 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
48 8PZ 0.00440 0.00000 0.00000 -0.00008 0.00000
|
||
|
49 9PX 0.00000 0.00909 0.00000 0.00000 0.00073
|
||
|
50 9PY 0.00000 0.00000 0.00909 0.00000 0.00000
|
||
|
51 9PZ 0.02319 0.00000 0.00000 -0.00037 0.00000
|
||
|
52 10D 0 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00031 0.00000 0.00000 0.00001 0.00000
|
||
|
58 11D+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00004
|
||
|
17 9PZ 0.00000 0.00025
|
||
|
18 10D 0 0.00000 0.00000 0.00648
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00096
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00096
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00142 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00091
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.00002 -0.00100 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00025 0.00670 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00003 0.00035 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00068 0.00249 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
41 6PY -0.00001 0.00000 0.00000 0.00000 -0.00014
|
||
|
42 6PZ 0.00000 -0.00001 -0.00058 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00511 0.00000
|
||
|
44 7PY 0.00030 0.00000 0.00000 0.00000 0.00511
|
||
|
45 7PZ 0.00000 0.00032 0.01458 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00089 0.00000
|
||
|
47 8PY 0.00004 0.00000 0.00000 0.00000 0.00089
|
||
|
48 8PZ 0.00000 0.00005 0.00356 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00671 0.00000
|
||
|
50 9PY 0.00073 0.00000 0.00000 0.00000 0.00671
|
||
|
51 9PZ 0.00000 0.00079 0.00568 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00001 0.00017 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
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21 10D+2 0.00000
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22 10D-2 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00165
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00165
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 4S 0.00000 0.00000 0.00029 0.00000 0.00000
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39 5S 0.00000 0.00000 0.00414 0.00000 0.00000
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40 6PX 0.00000 0.00000 0.00000 -0.00023 0.00000
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41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00023
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42 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000
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43 7PX 0.00000 0.00000 0.00000 0.00779 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00779
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45 7PZ 0.00000 0.00000 -0.00050 0.00000 0.00000
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46 8PX 0.00000 0.00000 0.00000 0.00133 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00133
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48 8PZ 0.00000 0.00000 -0.00020 0.00000 0.00000
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49 9PX 0.00000 0.00000 0.00000 0.01182 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.01182
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51 9PZ 0.00000 0.00000 0.00126 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000
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54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 0.00000 0.00002 0.00000 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
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59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
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26 11D+2 0.00000
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27 11D-2 0.00000 0.00000
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28 12F 0 0.00000 0.00000 0.00065
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29 12F+1 0.00000 0.00000 0.00000 0.00041
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00041
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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35 2 Cl 1S 0.00000 0.00000 0.00003 0.00000 0.00000
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|
36 2S 0.00000 0.00000 -0.00071 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00367 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00026 0.00000 0.00000
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||
|
39 5S 0.00000 0.00000 0.00143 0.00000 0.00000
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|
40 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000
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|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019
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|
42 6PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
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|
43 7PX 0.00000 0.00000 0.00000 0.00528 0.00000
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|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00528
|
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|
45 7PZ 0.00000 0.00000 0.00245 0.00000 0.00000
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|
46 8PX 0.00000 0.00000 0.00000 0.00110 0.00000
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|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00110
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|
48 8PZ 0.00000 0.00000 0.00092 0.00000 0.00000
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|
49 9PX 0.00000 0.00000 0.00000 0.00455 0.00000
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||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00455
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|
51 9PZ 0.00000 0.00000 -0.00057 0.00000 0.00000
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|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 10D+1 0.00000 0.00000 0.00000 0.00001 0.00000
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|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 11D 0 0.00000 0.00000 0.00002 0.00000 0.00000
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|
58 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
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59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
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|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
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32 12F-2 0.00000 0.00000
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|
33 12F+3 0.00000 0.00000 0.00000
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|
34 12F-3 0.00000 0.00000 0.00000 0.00000
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||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16993
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.16336
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00417
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||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00506
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00244
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 2.10512
|
||
|
37 3S -0.05771 0.69309
|
||
|
38 4S 0.08561 0.05299 0.02161
|
||
|
39 5S -0.06228 0.39817 0.03141 0.31925
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 2.01377
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.04038
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.00193
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.01013
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6PY 2.01377
|
||
|
42 6PZ 0.00000 2.01112
|
||
|
43 7PX 0.00000 0.00000 0.51674
|
||
|
44 7PY -0.04038 0.00000 0.00000 0.51674
|
||
|
45 7PZ 0.00000 -0.03964 0.00000 0.00000 0.49996
|
||
|
46 8PX 0.00000 0.00000 0.17971 0.00000 0.00000
|
||
|
47 8PY -0.00193 0.00000 0.00000 0.17971 0.00000
|
||
|
48 8PZ 0.00000 -0.00022 0.00000 0.00000 0.17386
|
||
|
49 9PX 0.00000 0.00000 0.26930 0.00000 0.00000
|
||
|
50 9PY -0.01013 0.00000 0.00000 0.26930 0.00000
|
||
|
51 9PZ 0.00000 -0.00929 0.00000 0.00000 0.24114
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PX 0.12180
|
||
|
47 8PY 0.00000 0.12180
|
||
|
48 8PZ 0.00000 0.00000 0.11831
|
||
|
49 9PX 0.05724 0.00000 0.00000 0.27951
|
||
|
50 9PY 0.00000 0.05724 0.00000 0.00000 0.27951
|
||
|
51 9PZ 0.00000 0.00000 0.05127 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.23209
|
||
|
52 10D 0 0.00000 0.00006
|
||
|
53 10D+1 0.00000 0.00000 0.00004
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00004
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00068
|
||
|
58 11D+1 0.00000 0.00000 0.00037
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00037
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00003
|
||
|
63 12F+1 0.00000 0.00000 0.00001
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00001
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
|
||
|
2 2S 1.57353 0.78677 0.78677 0.00000
|
||
|
3 3S 0.13819 0.06910 0.06910 0.00000
|
||
|
4 4S 0.42016 0.21008 0.21008 0.00000
|
||
|
5 5S -0.01578 -0.00789 -0.00789 0.00000
|
||
|
6 6PX 1.99913 0.99956 0.99956 0.00000
|
||
|
7 6PY 1.99913 0.99956 0.99956 0.00000
|
||
|
8 6PZ 1.99975 0.99988 0.99988 0.00000
|
||
|
9 7PX 0.01884 0.00942 0.00942 0.00000
|
||
|
10 7PY 0.01884 0.00942 0.00942 0.00000
|
||
|
11 7PZ 0.07686 0.03843 0.03843 0.00000
|
||
|
12 8PX 0.01857 0.00929 0.00929 0.00000
|
||
|
13 8PY 0.01857 0.00929 0.00929 0.00000
|
||
|
14 8PZ 0.00606 0.00303 0.00303 0.00000
|
||
|
15 9PX 0.00141 0.00071 0.00071 0.00000
|
||
|
16 9PY 0.00141 0.00071 0.00071 0.00000
|
||
|
17 9PZ 0.00184 0.00092 0.00092 0.00000
|
||
|
18 10D 0 0.03707 0.01854 0.01854 0.00000
|
||
|
19 10D+1 0.01462 0.00731 0.00731 0.00000
|
||
|
20 10D-1 0.01462 0.00731 0.00731 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00757 0.00378 0.00378 0.00000
|
||
|
24 11D+1 0.02337 0.01169 0.01169 0.00000
|
||
|
25 11D-1 0.02337 0.01169 0.01169 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00801 0.00400 0.00400 0.00000
|
||
|
29 12F+1 0.01127 0.00564 0.00564 0.00000
|
||
|
30 12F-1 0.01127 0.00564 0.00564 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
36 2S 1.90217 0.95108 0.95108 0.00000
|
||
|
37 3S 1.11872 0.55936 0.55936 0.00000
|
||
|
38 4S 0.18854 0.09427 0.09427 0.00000
|
||
|
39 5S 0.71270 0.35635 0.35635 0.00000
|
||
|
40 6PX 1.96055 0.98027 0.98027 0.00000
|
||
|
41 6PY 1.96055 0.98027 0.98027 0.00000
|
||
|
42 6PZ 1.96004 0.98002 0.98002 0.00000
|
||
|
43 7PX 0.95264 0.47632 0.47632 0.00000
|
||
|
44 7PY 0.95264 0.47632 0.47632 0.00000
|
||
|
45 7PZ 0.93513 0.46757 0.46757 0.00000
|
||
|
46 8PX 0.36155 0.18078 0.18078 0.00000
|
||
|
47 8PY 0.36155 0.18078 0.18078 0.00000
|
||
|
48 8PZ 0.35562 0.17781 0.17781 0.00000
|
||
|
49 9PX 0.63677 0.31838 0.31838 0.00000
|
||
|
50 9PY 0.63677 0.31838 0.31838 0.00000
|
||
|
51 9PZ 0.57180 0.28590 0.28590 0.00000
|
||
|
52 10D 0 0.00026 0.00013 0.00013 0.00000
|
||
|
53 10D+1 0.00015 0.00008 0.00008 0.00000
|
||
|
54 10D-1 0.00015 0.00008 0.00008 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00174 0.00087 0.00087 0.00000
|
||
|
58 11D+1 0.00109 0.00054 0.00054 0.00000
|
||
|
59 11D-1 0.00109 0.00054 0.00054 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00004 0.00002 0.00002 0.00000
|
||
|
63 12F+1 0.00004 0.00002 0.00002 0.00000
|
||
|
64 12F-1 0.00004 0.00002 0.00002 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Na 10.097227 0.330456
|
||
|
2 Cl 0.330456 17.241861
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Na 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Na 0.572317 0.000000
|
||
|
2 Cl -0.572317 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Na 0.572317 0.000000
|
||
|
2 Cl -0.572317 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 169.3378
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -9.2291 Tot= 9.2291
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -19.2230 YY= -19.2230 ZZ= -10.5387
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -2.8948 YY= -2.8948 ZZ= 5.7896
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -42.2310 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -9.1054 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -9.1054 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -24.7130 YYYY= -24.7130 ZZZZ= -111.5753 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -8.2377 XXZZ= -25.8705 YYZZ= -25.8705
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.191699366092D+01 E-N=-1.570713558738D+03 KE= 6.215026230719D+02
|
||
|
Symmetry A1 KE= 5.072106207084D+02
|
||
|
Symmetry A2 KE= 3.499338798273D-52
|
||
|
Symmetry B1 KE= 5.714600118172D+01
|
||
|
Symmetry B2 KE= 5.714600118172D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.699674 137.134277
|
||
|
2 O -40.500102 56.274155
|
||
|
3 O -10.425577 21.787835
|
||
|
4 O -7.891746 20.642812
|
||
|
5 O -7.891490 20.647225
|
||
|
6 O -7.891490 20.647225
|
||
|
7 O -2.821588 6.834351
|
||
|
8 O -1.544389 5.893621
|
||
|
9 O -1.544389 5.893621
|
||
|
10 O -1.544114 5.884263
|
||
|
11 O -0.939847 2.952265
|
||
|
12 O -0.367864 2.095353
|
||
|
13 O -0.351397 2.032155
|
||
|
14 O -0.351397 2.032155
|
||
|
15 V -0.016772 0.152064
|
||
|
16 V 0.024221 0.065322
|
||
|
17 V 0.024221 0.065322
|
||
|
18 V 0.043541 0.106440
|
||
|
19 V 0.086635 0.185018
|
||
|
20 V 0.086635 0.185018
|
||
|
21 V 0.099759 0.232596
|
||
|
22 V 0.140260 0.467038
|
||
|
23 V 0.162973 0.203261
|
||
|
24 V 0.162973 0.203261
|
||
|
25 V 0.202564 0.357433
|
||
|
26 V 0.202564 0.357433
|
||
|
27 V 0.237330 0.433088
|
||
|
28 V 0.303708 0.718637
|
||
|
29 V 0.303708 0.718637
|
||
|
30 V 0.359570 0.888154
|
||
|
31 V 0.482088 0.665527
|
||
|
32 V 0.482088 0.665527
|
||
|
33 V 0.500326 0.641122
|
||
|
34 V 0.500326 0.641122
|
||
|
35 V 0.509727 1.007398
|
||
|
36 V 0.536625 0.668019
|
||
|
37 V 0.536625 0.668019
|
||
|
38 V 0.546619 0.628663
|
||
|
39 V 0.546619 0.628663
|
||
|
40 V 0.558754 0.804070
|
||
|
41 V 0.593889 0.779435
|
||
|
42 V 0.593889 0.779435
|
||
|
43 V 0.677773 1.616802
|
||
|
44 V 0.677773 1.616802
|
||
|
45 V 0.831094 1.728247
|
||
|
46 V 0.838013 1.395055
|
||
|
47 V 0.838013 1.395055
|
||
|
48 V 0.934938 2.292083
|
||
|
49 V 1.042677 1.642174
|
||
|
50 V 1.042677 1.642174
|
||
|
51 V 1.424740 3.451218
|
||
|
52 V 1.791819 5.770086
|
||
|
53 V 2.392215 4.173557
|
||
|
54 V 2.392215 4.173557
|
||
|
55 V 2.466178 3.739264
|
||
|
56 V 2.466178 3.739264
|
||
|
57 V 2.493491 3.573360
|
||
|
58 V 2.528176 3.178837
|
||
|
59 V 2.528176 3.178837
|
||
|
60 V 2.549202 3.245432
|
||
|
61 V 2.549202 3.245432
|
||
|
62 V 2.621943 4.457671
|
||
|
63 V 2.655517 3.994169
|
||
|
64 V 2.655517 3.994169
|
||
|
65 V 2.756273 8.587334
|
||
|
66 V 2.756273 8.587334
|
||
|
67 V 2.947981 8.763651
|
||
|
68 V 5.701424 15.016953
|
||
|
Total kinetic energy from orbitals= 6.215026230719D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 Cl(35) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 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 Na(23) 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
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1Na1\LOOS\27-Mar-2019\0
|
||
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve
|
||
|
rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-621.6543789\MP3
|
||
|
=-621.6717204\PUHF=-621.4535391\PMP2-0=-621.6543789\MP4SDQ=-621.670670
|
||
|
3\CCSD=-621.6703052\CCSD(T)=-621.6784103\RMSD=2.437e-09\PG=C*V [C*(Na1
|
||
|
Cl1)]\\@
|
||
|
|
||
|
|
||
|
THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE
|
||
|
MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE
|
||
|
WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE
|
||
|
DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE
|
||
|
LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED
|
||
|
TO BE SOLUBLE.
|
||
|
|
||
|
-- P. A. M. DIRAC, 1929
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds.
|
||
|
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 04:36:10 2019.
|