2504 lines
155 KiB
Plaintext
2504 lines
155 KiB
Plaintext
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/42958/Gau-110764.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110765.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ 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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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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 Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1
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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 Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 20 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981
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0.3170000000D+05 0.4576968739D-03
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0.4755000000D+04 0.3541553722D-02
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0.1082000000D+04 0.1821428338D-01
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0.3064000000D+03 0.7147404359D-01
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0.9953000000D+02 0.2117356273D+00
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0.3542000000D+02 0.4147602122D+00
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0.1330000000D+02 0.3709987233D+00
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0.4392000000D+01 0.6338688302D-01
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0.5889000000D+00 0.6939680803D-02
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Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981
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0.1082000000D+04 -0.4526150790D-04
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0.3064000000D+03 -0.5966383369D-03
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0.9953000000D+02 -0.5970014817D-02
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0.3542000000D+02 -0.3483655995D-01
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0.1330000000D+02 -0.9981709905D-01
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0.4392000000D+01 0.9835167592D-01
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0.1676000000D+01 0.5860734427D+00
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0.5889000000D+00 0.4323455809D+00
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Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981
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0.1082000000D+04 0.1131296858D-04
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0.3064000000D+03 -0.4558907345D-04
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0.3542000000D+02 -0.1922093388D-02
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0.1330000000D+02 -0.1365091354D-02
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0.4392000000D+01 -0.4329042791D-02
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0.1676000000D+01 0.1538630902D-01
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0.5889000000D+00 -0.1890802127D+00
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0.5640000000D-01 0.1064412228D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981
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0.2307000000D-01 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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0.7245400000D-02 0.1000000000D+01
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Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981
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0.1381000000D+03 0.5803313987D-02
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0.3224000000D+02 0.4162329754D-01
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0.9985000000D+01 0.1630754189D+00
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0.3484000000D+01 0.3598154996D+00
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0.1231000000D+01 0.4506550210D+00
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0.4177000000D+00 0.2276666773D+00
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Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981
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0.3224000000D+02 0.2244409400D-03
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0.9985000000D+01 -0.1037541740D-02
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0.3484000000D+01 0.1672012306D-02
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0.1231000000D+01 -0.1614034108D-01
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0.4177000000D+00 0.1370817258D-01
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0.6513000000D-01 0.9966411495D+00
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Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981
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0.2053000000D-01 0.1000000000D+01
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Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981
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0.6157530000D-02 0.1000000000D+01
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Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981
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0.9730000000D-01 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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0.4674443000D-01 0.1000000000D+01
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Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340
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0.1938000000D+00 0.1000000000D+01
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Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 1.752613422340
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0.6080000000D-01 0.1000000000D+01
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Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 1.752613422340
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.752613422340
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 1.752613422340
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0.1620000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.752613422340
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0.4660000000D-01 0.1000000000D+01
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Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 1.752613422340
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0.6000000000D+00 0.1000000000D+01
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Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 1.752613422340
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0.1960000000D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 26 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 12 symmetry adapted basis functions of B1 symmetry.
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There are 12 symmetry adapted basis functions of B2 symmetry.
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54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
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14 alpha electrons 14 beta electrons
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nuclear repulsion energy 41.9169936609 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 54 RedAO= T EigKep= 7.67D-03 NBF= 26 4 12 12
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NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12
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Leave Link 302 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 3.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -620.796190158976
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (SG) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI)
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(SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 3.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011393.
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IVT= 30540 IEndB= 30540 NGot= 13421772800 MDV= 13421147923
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LenX= 13421147923 LenY= 13421144118
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -621.402705521438
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DIIS: error= 2.56D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -621.402705521438 IErMin= 1 ErrMin= 2.56D-02
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ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02
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IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01
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Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.294 Goal= None Shift= 0.000
|
|
GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.99D-03 MaxDP=8.22D-02 OVMax= 6.14D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -621.421393191312 Delta-E= -0.018687669874 Rises=F Damp=T
|
|
DIIS: error= 1.44D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -621.421393191312 IErMin= 2 ErrMin= 1.44D-02
|
|
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 5.99D-02
|
|
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
|
|
Coeff-Com: -0.863D+00 0.186D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.739D+00 0.174D+01
|
|
Gap= 0.342 Goal= None Shift= 0.000
|
|
RMSDP=1.87D-03 MaxDP=3.09D-02 DE=-1.87D-02 OVMax= 1.72D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -621.438282277966 Delta-E= -0.016889086654 Rises=F Damp=F
|
|
DIIS: error= 1.49D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -621.438282277966 IErMin= 3 ErrMin= 1.49D-03
|
|
ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.47D-02
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
|
|
Coeff-Com: -0.164D+00 0.313D+00 0.852D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.162D+00 0.308D+00 0.854D+00
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=2.12D-04 MaxDP=4.25D-03 DE=-1.69D-02 OVMax= 2.74D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -621.438401785111 Delta-E= -0.000119507145 Rises=F Damp=F
|
|
DIIS: error= 1.48D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -621.438401785111 IErMin= 4 ErrMin= 1.48D-04
|
|
ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.10D-04
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
|
|
Coeff-Com: 0.326D-01-0.631D-01-0.183D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.326D-01-0.630D-01-0.182D+00 0.121D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=3.32D-05 MaxDP=4.66D-04 DE=-1.20D-04 OVMax= 7.64D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -621.438403381996 Delta-E= -0.000001596885 Rises=F Damp=F
|
|
DIIS: error= 2.26D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -621.438403381996 IErMin= 5 ErrMin= 2.26D-05
|
|
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 5.12D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01
|
|
Coeff: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=8.49D-06 MaxDP=1.41D-04 DE=-1.60D-06 OVMax= 2.38D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -621.438403491318 Delta-E= -0.000000109322 Rises=F Damp=F
|
|
DIIS: error= 9.21D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -621.438403491318 IErMin= 6 ErrMin= 9.21D-06
|
|
ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.95D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01
|
|
Coeff: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=2.16D-06 MaxDP=3.27D-05 DE=-1.09D-07 OVMax= 5.44D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -621.438403497021 Delta-E= -0.000000005703 Rises=F Damp=F
|
|
DIIS: error= 1.18D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -621.438403497021 IErMin= 7 ErrMin= 1.18D-06
|
|
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.58D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00
|
|
Coeff-Com: 0.125D+01
|
|
Coeff: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00
|
|
Coeff: 0.125D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=5.25D-07 MaxDP=6.57D-06 DE=-5.70D-09 OVMax= 1.21D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -621.438403497287 Delta-E= -0.000000000266 Rises=F Damp=F
|
|
DIIS: error= 2.25D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -621.438403497287 IErMin= 8 ErrMin= 2.25D-07
|
|
ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 8.01D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01
|
|
Coeff-Com: -0.240D+00 0.121D+01
|
|
Coeff: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01
|
|
Coeff: -0.240D+00 0.121D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=5.17D-08 MaxDP=6.73D-07 DE=-2.66D-10 OVMax= 9.62D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -621.438403497290 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 3.39D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -621.438403497290 IErMin= 9 ErrMin= 3.39D-08
|
|
ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.16D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02
|
|
Coeff-Com: 0.752D-01-0.497D+00 0.143D+01
|
|
Coeff: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02
|
|
Coeff: 0.752D-01-0.497D+00 0.143D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-08 MaxDP=1.17D-07 DE=-2.73D-12 OVMax= 2.66D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -621.438403497291 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 3.49D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -621.438403497291 IErMin=10 ErrMin= 3.49D-09
|
|
ErrMax= 3.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-16 BMatP= 3.53D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03
|
|
Coeff-Com: -0.161D-01 0.114D+00-0.412D+00 0.131D+01
|
|
Coeff: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03
|
|
Coeff: -0.161D-01 0.114D+00-0.412D+00 0.131D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=1.41D-09 MaxDP=1.35D-08 DE=-7.96D-13 OVMax= 3.28D-08
|
|
|
|
SCF Done: E(ROHF) = -621.438403497 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.14D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 6.214609613531D+02 PE=-1.570560588364D+03 EE= 2.857442298524D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 9.9
|
|
(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= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 3.82D-04
|
|
Largest core mixing into a valence orbital is 3.61D-04
|
|
Largest valence mixing into a core orbital is 3.82D-04
|
|
Largest core mixing into a valence orbital is 3.61D-04
|
|
Range of M.O.s used for correlation: 11 54
|
|
NBasis= 54 NAE= 14 NBE= 14 NFC= 10 NFV= 0
|
|
NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40
|
|
Singles contribution to E2= -0.3404084612D-16
|
|
Leave Link 801 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 4.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421528906
|
|
LASXX= 40508 LTotXX= 40508 LenRXX= 40508
|
|
LTotAB= 44490 MaxLAS= 301136 LenRXY= 301136
|
|
NonZer= 315920 LenScr= 917504 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1259148
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421528906
|
|
LASXX= 40508 LTotXX= 40508 LenRXX= 301136
|
|
LTotAB= 36752 MaxLAS= 301136 LenRXY= 36752
|
|
NonZer= 315920 LenScr= 917504 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1255392
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.9358060125D-02 E2= -0.2140559453D-01
|
|
alpha-beta T2 = 0.4804726333D-01 E2= -0.1149979703D+00
|
|
beta-beta T2 = 0.9358060125D-02 E2= -0.2140559453D-01
|
|
ANorm= 0.1032842381D+01
|
|
E2 = -0.1578091593D+00 EUMP2 = -0.62159621265660D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.62143840350D+03 E(PMP2)= -0.62159621266D+03
|
|
Leave Link 804 at Thu Apr 4 19:17:32 2019, MaxMem= 13421772800 cpu: 10.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=1929589.
|
|
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= 1485 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)= 0.16087604D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.2137404D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1544112916
|
|
E3= -0.12614966D-01 EROMP3= -0.62160882762D+03
|
|
E4(SDQ)= 0.73991836D-03 ROMP4(SDQ)= -0.62160808770D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15433652 E(Corr)= -621.59274002
|
|
NORM(A)= 0.10312541D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3378789D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1608291706
|
|
DE(Corr)= -0.16681933 E(CORR)= -621.60522282 Delta=-1.25D-02
|
|
NORM(A)= 0.10338265D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.1397447D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1621978932
|
|
DE(Corr)= -0.16786100 E(CORR)= -621.60626450 Delta=-1.04D-03
|
|
NORM(A)= 0.10346135D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.7779454D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1693895136
|
|
DE(Corr)= -0.16816285 E(CORR)= -621.60656635 Delta=-3.02D-04
|
|
NORM(A)= 0.10384566D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.0558257D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1694384374
|
|
DE(Corr)= -0.16951154 E(CORR)= -621.60791503 Delta=-1.35D-03
|
|
NORM(A)= 0.10385544D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0365987D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1695400723
|
|
DE(Corr)= -0.16951930 E(CORR)= -621.60792280 Delta=-7.76D-06
|
|
NORM(A)= 0.10386406D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.7300925D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1695390062
|
|
DE(Corr)= -0.16953876 E(CORR)= -621.60794226 Delta=-1.95D-05
|
|
NORM(A)= 0.10386495D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.7598833D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1695397248
|
|
DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.02D-06
|
|
NORM(A)= 0.10386510D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2582434D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1695398144
|
|
DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.79D-09
|
|
NORM(A)= 0.10386509D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.1422993D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1695396474
|
|
DE(Corr)= -0.16953969 E(CORR)= -621.60794319 Delta= 8.74D-08
|
|
NORM(A)= 0.10386508D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5665687D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1695397662
|
|
DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta=-7.95D-08
|
|
NORM(A)= 0.10386508D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.4116735D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1695397838
|
|
DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta= 5.21D-09
|
|
NORM(A)= 0.10386508D+01
|
|
CI/CC converged in 12 iterations to DelEn= 5.21D-09 Conv= 1.00D-07 ErrA1= 7.41D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.93D-02
|
|
Time for triples= 1443.34 seconds.
|
|
T4(CCSD)= -0.40464690D-02
|
|
T5(CCSD)= 0.91208941D-04
|
|
CCSD(T)= -0.62161189853D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 1644.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (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) (SG) (SG) (PI) (PI) (PI) (PI) (PI) (PI)
|
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541
|
|
Alpha occ. eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661
|
|
Alpha occ. eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260
|
|
Alpha virt. eigenvalues -- -0.02059 0.01116 0.01116 0.01362 0.02666
|
|
Alpha virt. eigenvalues -- 0.04121 0.04121 0.06737 0.12263 0.12263
|
|
Alpha virt. eigenvalues -- 0.12593 0.13525 0.13815 0.13815 0.17667
|
|
Alpha virt. eigenvalues -- 0.17667 0.21819 0.21819 0.22532 0.26161
|
|
Alpha virt. eigenvalues -- 0.36889 0.36889 0.39509 0.39509 0.40435
|
|
Alpha virt. eigenvalues -- 0.53763 0.57655 0.57655 0.66308 0.66308
|
|
Alpha virt. eigenvalues -- 0.69695 1.06331 1.06331 1.22616 1.40631
|
|
Alpha virt. eigenvalues -- 1.51492 1.51492 1.58388 1.58388 1.61323
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541
|
|
1 1 Na 1S 0.00000 1.00257 0.00001 -0.00001 0.00000
|
|
2 2S -0.00001 -0.01067 -0.00012 0.00029 0.00000
|
|
3 3S 0.00001 -0.00096 0.00040 0.00205 0.00000
|
|
4 4S -0.00019 0.00024 -0.00351 0.00058 0.00000
|
|
5 5S 0.00003 -0.00006 0.00049 -0.00008 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
8 6PZ 0.00001 -0.00008 0.00016 0.00010 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
11 7PZ 0.00003 -0.00044 0.00077 0.00206 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
14 8PZ -0.00014 -0.00003 -0.00266 0.00021 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
17 9PZ 0.00003 0.00002 0.00063 -0.00002 0.00000
|
|
18 10D 0 0.00010 -0.00018 0.00179 0.00053 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 -0.00031
|
|
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 -0.00008 -0.00003 -0.00139 0.00041 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 0.00028
|
|
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 2 Cl 1S 1.00143 0.00000 -0.27911 -0.00043 0.00000
|
|
29 2S -0.00493 -0.00001 1.03749 0.00161 0.00000
|
|
30 3S 0.00095 -0.00001 0.03832 -0.00022 0.00000
|
|
31 4S -0.00090 0.00007 -0.01911 0.00007 0.00000
|
|
32 5S 0.00049 0.00063 0.00939 -0.00322 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.99959
|
|
35 6PZ -0.00001 0.00000 -0.00140 0.99954 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
38 7PZ 0.00000 0.00001 -0.00038 0.00084 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00176
|
|
41 8PZ 0.00005 -0.00017 0.00115 0.00244 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00075
|
|
44 9PZ -0.00006 -0.00024 -0.00111 0.00038 0.00000
|
|
45 10D 0 0.00000 0.00002 0.00001 -0.00009 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00002 -0.00005 -0.00023 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661
|
|
1 1 Na 1S 0.00000 -0.24518 -0.00388 0.00000 0.00000
|
|
2 2S 0.00000 1.03118 0.01796 0.00000 0.00000
|
|
3 3S 0.00000 0.01730 0.00522 0.00000 0.00000
|
|
4 4S 0.00000 -0.00792 0.00980 0.00000 0.00000
|
|
5 5S 0.00000 0.00203 -0.00237 0.00000 0.00000
|
|
6 6PX -0.00001 0.00000 0.00000 0.99889 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.99889
|
|
8 6PZ 0.00000 -0.01573 0.99801 0.00000 0.00000
|
|
9 7PX -0.00010 0.00000 0.00000 0.00753 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00753
|
|
11 7PZ 0.00000 0.00165 0.01700 0.00000 0.00000
|
|
12 8PX 0.00032 0.00000 0.00000 -0.00148 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00148
|
|
14 8PZ 0.00000 0.00118 -0.00019 0.00000 0.00000
|
|
15 9PX -0.00005 0.00000 0.00000 0.00059 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
17 9PZ 0.00000 -0.00051 -0.00014 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00039 -0.00291 0.00000 0.00000
|
|
19 10D+1 -0.00031 0.00000 0.00000 -0.00505 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00505
|
|
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 0.00069 0.00436 0.00000 0.00000
|
|
24 11D+1 0.00028 0.00000 0.00000 0.00393 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00393
|
|
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 2 Cl 1S 0.00000 0.00014 0.00190 0.00000 0.00000
|
|
29 2S 0.00000 -0.00070 -0.00724 0.00000 0.00000
|
|
30 3S 0.00000 0.00044 0.01040 0.00000 0.00000
|
|
31 4S 0.00000 0.00124 0.01580 0.00000 0.00000
|
|
32 5S 0.00000 -0.00505 -0.02219 0.00000 0.00000
|
|
33 6PX 0.99959 0.00000 0.00000 -0.00068 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00068
|
|
35 6PZ 0.00000 0.00065 0.00473 0.00000 0.00000
|
|
36 7PX 0.00077 0.00000 0.00000 0.00143 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
38 7PZ 0.00000 -0.00145 -0.01176 0.00000 0.00000
|
|
39 8PX 0.00176 0.00000 0.00000 0.00181 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
41 8PZ 0.00000 0.00031 0.00037 0.00000 0.00000
|
|
42 9PX -0.00075 0.00000 0.00000 -0.00227 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00227
|
|
44 9PZ 0.00000 0.00209 0.00764 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00090 0.00394 0.00000 0.00000
|
|
46 10D+1 -0.00007 0.00000 0.00000 -0.00097 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00097
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00003 -0.00445 0.00000 0.00000
|
|
51 11D+1 -0.00007 0.00000 0.00000 -0.00047 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O O V
|
|
Eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260 -0.02059
|
|
1 1 Na 1S 0.00560 -0.01624 0.00000 0.00000 0.01761
|
|
2 2S -0.03267 0.09635 0.00000 0.00000 -0.09988
|
|
3 3S 0.00540 -0.11437 0.00000 0.00000 0.22225
|
|
4 4S -0.00363 0.03029 0.00000 0.00000 0.40667
|
|
5 5S 0.00034 -0.00660 0.00000 0.00000 0.41193
|
|
6 6PX 0.00000 0.00000 -0.02867 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.02867 0.00000
|
|
8 6PZ -0.05728 0.08689 0.00000 0.00000 0.05638
|
|
9 7PX 0.00000 0.00000 0.04203 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.04203 0.00000
|
|
11 7PZ -0.00047 -0.04087 0.00000 0.00000 -0.09750
|
|
12 8PX 0.00000 0.00000 -0.01072 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.01072 0.00000
|
|
14 8PZ -0.00023 0.00952 0.00000 0.00000 -0.31754
|
|
15 9PX 0.00000 0.00000 0.00261 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00261 0.00000
|
|
17 9PZ -0.00042 -0.00163 0.00000 0.00000 -0.15431
|
|
18 10D 0 -0.00004 -0.01161 0.00000 0.00000 0.00818
|
|
19 10D+1 0.00000 0.00000 0.02589 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.02589 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 -0.00021 0.00329 0.00000 0.00000 0.05124
|
|
24 11D+1 0.00000 0.00000 -0.00457 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00457 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 2 Cl 1S 0.08177 0.00595 0.00000 0.00000 -0.00305
|
|
29 2S -0.30489 -0.01331 0.00000 0.00000 0.01030
|
|
30 3S 0.47794 0.05110 0.00000 0.00000 -0.02073
|
|
31 4S 0.56593 0.02987 0.00000 0.00000 -0.01887
|
|
32 5S 0.04693 0.00949 0.00000 0.00000 -0.11210
|
|
33 6PX 0.00000 0.00000 -0.25245 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 -0.25245 0.00000
|
|
35 6PZ 0.00699 -0.25026 0.00000 0.00000 -0.02324
|
|
36 7PX 0.00000 0.00000 0.60249 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.60249 0.00000
|
|
38 7PZ -0.01095 0.59206 0.00000 0.00000 0.05496
|
|
39 8PX 0.00000 0.00000 0.48306 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.48306 0.00000
|
|
41 8PZ -0.03287 0.49334 0.00000 0.00000 0.06195
|
|
42 9PX 0.00000 0.00000 0.07518 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.07518 0.00000
|
|
44 9PZ -0.00031 0.04252 0.00000 0.00000 0.10384
|
|
45 10D 0 0.00386 -0.00938 0.00000 0.00000 0.00401
|
|
46 10D+1 0.00000 0.00000 -0.00746 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00746 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.01152 -0.03531 0.00000 0.00000 -0.01362
|
|
51 11D+1 0.00000 0.00000 -0.02272 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.02272 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.01116 0.01116 0.01362 0.02666 0.04121
|
|
1 1 Na 1S 0.00000 0.00000 0.01293 0.00465 0.00000
|
|
2 2S 0.00000 0.00000 -0.08955 -0.01851 0.00000
|
|
3 3S 0.00000 0.00000 0.05393 0.12203 0.00000
|
|
4 4S 0.00000 0.00000 1.16324 1.55283 0.00000
|
|
5 5S 0.00000 0.00000 -0.95476 -1.46798 0.00000
|
|
6 6PX -0.01987 0.00000 0.00000 0.00000 -0.04950
|
|
7 6PY 0.00000 -0.01987 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.03681 0.02178 0.00000
|
|
9 7PX 0.08381 0.00000 0.00000 0.00000 0.02435
|
|
10 7PY 0.00000 0.08381 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00519 0.19876 0.00000
|
|
12 8PX -0.02924 0.00000 0.00000 0.00000 1.35671
|
|
13 8PY 0.00000 -0.02924 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.44586 0.26335 0.00000
|
|
15 9PX 1.00804 0.00000 0.00000 0.00000 -0.87764
|
|
16 9PY 0.00000 1.00804 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.97176 -0.73130 0.00000
|
|
18 10D 0 0.00000 0.00000 0.04190 0.00862 0.00000
|
|
19 10D+1 0.02107 0.00000 0.00000 0.00000 0.01365
|
|
20 10D-1 0.00000 0.02107 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 -0.00331 0.24696 0.00000
|
|
24 11D+1 -0.09773 0.00000 0.00000 0.00000 -0.20956
|
|
25 11D-1 0.00000 -0.09773 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 2 Cl 1S 0.00000 0.00000 -0.00267 0.00108 0.00000
|
|
29 2S 0.00000 0.00000 0.00854 -0.01044 0.00000
|
|
30 3S 0.00000 0.00000 -0.01890 -0.00275 0.00000
|
|
31 4S 0.00000 0.00000 -0.01371 0.09634 0.00000
|
|
32 5S 0.00000 0.00000 -0.18739 -0.72790 0.00000
|
|
33 6PX 0.01111 0.00000 0.00000 0.00000 0.02020
|
|
34 6PY 0.00000 0.01111 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.01417 -0.00740 0.00000
|
|
36 7PX -0.02909 0.00000 0.00000 0.00000 -0.05445
|
|
37 7PY 0.00000 -0.02909 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.03086 0.01661 0.00000
|
|
39 8PX -0.01055 0.00000 0.00000 0.00000 -0.00654
|
|
40 8PY 0.00000 -0.01055 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.06728 0.03433 0.00000
|
|
42 9PX -0.05849 0.00000 0.00000 0.00000 -0.17975
|
|
43 9PY 0.00000 -0.05849 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.10220 0.37364 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00463 0.00497 0.00000
|
|
46 10D+1 -0.00215 0.00000 0.00000 0.00000 -0.00454
|
|
47 10D-1 0.00000 -0.00215 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.01543 -0.01734 0.00000
|
|
51 11D+1 0.00556 0.00000 0.00000 0.00000 -0.00251
|
|
52 11D-1 0.00000 0.00556 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.04121 0.06737 0.12263 0.12263 0.12593
|
|
1 1 Na 1S 0.00000 0.01348 0.00000 0.00000 -0.02781
|
|
2 2S 0.00000 -0.07093 0.00000 0.00000 0.08159
|
|
3 3S 0.00000 0.22871 0.00000 0.00000 -0.97537
|
|
4 4S 0.00000 0.81150 0.00000 0.00000 2.39469
|
|
5 5S 0.00000 -0.25326 0.00000 0.00000 -0.92467
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.04950 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.01483 0.00000 0.00000 -0.09035
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.02435 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.17340 0.00000 0.00000 1.35678
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 1.35671 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 1.51396 0.00000 0.00000 -0.94707
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.87764 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.68047 0.00000 0.00000 0.24955
|
|
18 10D 0 0.00000 0.04772 0.00000 0.00000 0.25482
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.01365 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.27943 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.27943 0.00000
|
|
23 11D 0 0.00000 -0.29828 0.00000 0.00000 -0.60169
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.20956 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 1.21018 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.21018 0.00000
|
|
28 2 Cl 1S 0.00000 -0.00977 0.00000 0.00000 0.00030
|
|
29 2S 0.00000 0.01268 0.00000 0.00000 -0.00070
|
|
30 3S 0.00000 -0.09784 0.00000 0.00000 0.00255
|
|
31 4S 0.00000 0.10963 0.00000 0.00000 0.01924
|
|
32 5S 0.00000 -0.69651 0.00000 0.00000 -0.66761
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.02020 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 -0.02339 0.00000 0.00000 0.01170
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY -0.05445 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.05471 0.00000 0.00000 -0.04100
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY -0.00654 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.08201 0.00000 0.00000 0.12692
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY -0.17975 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.04382 0.00000 0.00000 0.71344
|
|
45 10D 0 0.00000 -0.00285 0.00000 0.00000 0.00983
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 -0.00454 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.01996 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.01996 0.00000
|
|
50 11D 0 0.00000 -0.00831 0.00000 0.00000 -0.07943
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 -0.00251 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 -0.01887 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 -0.01887 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.13525 0.13815 0.13815 0.17667 0.17667
|
|
1 1 Na 1S 0.01330 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.09099 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.07347 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -3.02862 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.66710 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.08041 0.00000 0.00000 -0.15371
|
|
7 6PY 0.00000 0.00000 0.08041 -0.15371 0.00000
|
|
8 6PZ 0.02483 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.61576 0.00000 0.00000 1.25776
|
|
10 7PY 0.00000 0.00000 -0.61576 1.25776 0.00000
|
|
11 7PZ -1.10529 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.43867 0.00000 0.00000 -0.72863
|
|
13 8PY 0.00000 0.00000 1.43867 -0.72863 0.00000
|
|
14 8PZ -1.45918 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.43593 0.00000 0.00000 0.26722
|
|
16 9PY 0.00000 0.00000 -0.43593 0.26722 0.00000
|
|
17 9PZ 0.40319 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.10214 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.23063 0.00000 0.00000 -0.40281
|
|
20 10D-1 0.00000 0.00000 -0.23063 -0.40281 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 -1.61087 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 1.41078 0.00000 0.00000 1.00518
|
|
25 11D-1 0.00000 0.00000 1.41078 1.00518 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 2 Cl 1S 0.00683 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00594 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.09064 0.00000 0.00000 0.00000 0.00000
|
|
31 4S -0.26477 0.00000 0.00000 0.00000 0.00000
|
|
32 5S 3.47613 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.01776 0.00000 0.00000 0.05285
|
|
34 6PY 0.00000 0.00000 0.01776 0.05285 0.00000
|
|
35 6PZ -0.03761 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 -0.04455 0.00000 0.00000 -0.11647
|
|
37 7PY 0.00000 0.00000 -0.04455 -0.11647 0.00000
|
|
38 7PZ 0.10285 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 -0.03739 0.00000 0.00000 -0.27427
|
|
40 8PY 0.00000 0.00000 -0.03739 -0.27427 0.00000
|
|
41 8PZ 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 -0.87012 0.00000 0.00000 -0.18302
|
|
43 9PY 0.00000 0.00000 -0.87012 -0.18302 0.00000
|
|
44 9PZ -0.82681 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 -0.00026 0.00000 0.00000 -0.02249
|
|
47 10D-1 0.00000 0.00000 -0.00026 -0.02249 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.02296 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 -0.00123 0.00000 0.00000 -0.01734
|
|
52 11D-1 0.00000 0.00000 -0.00123 -0.01734 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.21819 0.21819 0.22532 0.26161 0.36889
|
|
1 1 Na 1S 0.00000 0.00000 0.01410 0.01473 0.00000
|
|
2 2S 0.00000 0.00000 0.12863 -0.17212 0.00000
|
|
3 3S 0.00000 0.00000 1.70218 -0.36990 0.00000
|
|
4 4S 0.00000 0.00000 -1.52033 -0.04291 0.00000
|
|
5 5S 0.00000 0.00000 0.12043 0.14602 0.00000
|
|
6 6PX 0.04016 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.04016 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.04977 -0.09710 0.00000
|
|
9 7PX -0.68225 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.68225 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.36616 0.63312 0.00000
|
|
12 8PX -0.72741 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.72741 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.05295 -0.09022 0.00000
|
|
15 9PX 0.05237 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.05237 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.08458 0.16425 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.28773 -0.84580 0.00000
|
|
19 10D+1 -0.02336 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.02336 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.61278
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.44845 1.33270 0.00000
|
|
24 11D+1 -0.91866 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.91866 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.11956
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.01175 -0.01270 0.00000
|
|
29 2S 0.00000 0.00000 0.07260 0.07871 0.00000
|
|
30 3S 0.00000 0.00000 -0.03300 -0.03562 0.00000
|
|
31 4S 0.00000 0.00000 -0.47415 -0.52895 0.00000
|
|
32 5S 0.00000 0.00000 1.22164 0.25688 0.00000
|
|
33 6PX 0.05057 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.05057 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.01907 -0.06270 0.00000
|
|
36 7PX -0.09121 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 -0.09121 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.01335 0.14075 0.00000
|
|
39 8PX -0.47219 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 -0.47219 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.40531 0.26562 0.00000
|
|
42 9PX 2.28266 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 2.28266 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 1.60083 -1.16211 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02824 -0.01259 0.00000
|
|
46 10D+1 0.04556 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.04556 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.02141
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00330 0.01809 0.00000
|
|
51 11D+1 -0.04625 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.04625 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.03916
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.36889 0.39509 0.39509 0.40435 0.53763
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.00599 -0.03071
|
|
2 2S 0.00000 0.00000 0.00000 -0.14551 -0.18517
|
|
3 3S 0.00000 0.00000 0.00000 -1.34254 -3.32267
|
|
4 4S 0.00000 0.00000 0.00000 -1.75810 -0.69810
|
|
5 5S 0.00000 0.00000 0.00000 0.24715 0.18766
|
|
6 6PX 0.00000 0.00000 -0.01604 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01604 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.04298 0.10590
|
|
9 7PX 0.00000 0.00000 0.08835 0.00000 0.00000
|
|
10 7PY 0.00000 0.08835 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.14420 -3.36474
|
|
12 8PX 0.00000 0.00000 -0.52410 0.00000 0.00000
|
|
13 8PY 0.00000 -0.52410 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.21296 0.09593
|
|
15 9PX 0.00000 0.00000 0.09765 0.00000 0.00000
|
|
16 9PY 0.00000 0.09765 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.29772 0.02058
|
|
18 10D 0 0.00000 0.00000 0.00000 1.17554 -1.92765
|
|
19 10D+1 0.00000 0.00000 1.78434 0.00000 0.00000
|
|
20 10D-1 0.00000 1.78434 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 1.61278 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.45204 0.26654
|
|
24 11D+1 0.00000 0.00000 -1.52123 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.52123 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.11956 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 -0.01430 0.00598
|
|
29 2S 0.00000 0.00000 0.00000 0.18404 -0.06779
|
|
30 3S 0.00000 0.00000 0.00000 0.09672 -0.02583
|
|
31 4S 0.00000 0.00000 0.00000 -1.93601 0.61642
|
|
32 5S 0.00000 0.00000 0.00000 5.02252 4.13393
|
|
33 6PX 0.00000 0.00000 0.05481 0.00000 0.00000
|
|
34 6PY 0.00000 0.05481 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.02782 0.06986
|
|
36 7PX 0.00000 0.00000 -0.11976 0.00000 0.00000
|
|
37 7PY 0.00000 -0.11976 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 -0.08153 -0.13542
|
|
39 8PX 0.00000 0.00000 -0.48974 0.00000 0.00000
|
|
40 8PY 0.00000 -0.48974 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.15935 -1.30003
|
|
42 9PX 0.00000 0.00000 0.90298 0.00000 0.00000
|
|
43 9PY 0.00000 0.90298 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 -1.04739 -1.36598
|
|
45 10D 0 0.00000 0.00000 0.00000 -0.02943 -0.10163
|
|
46 10D+1 0.00000 0.00000 -0.08323 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.08323 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.02141 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 -0.17975 -0.26346
|
|
51 11D+1 0.00000 0.00000 0.04652 0.00000 0.00000
|
|
52 11D-1 0.00000 0.04652 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.03916 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.57655 0.57655 0.66308 0.66308 0.69695
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.01061
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.54735
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -4.90351
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.48646
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.20096
|
|
6 6PX 0.00000 0.00000 -0.00469 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.00469 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.08073
|
|
9 7PX 0.00000 0.00000 0.69153 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.69153 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.78854
|
|
12 8PX 0.00000 0.00000 -0.11769 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.11769 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.11385
|
|
15 9PX 0.00000 0.00000 0.05835 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.05835 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.09460
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.38485
|
|
19 10D+1 0.00000 0.00000 0.88271 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.88271 0.00000
|
|
21 10D+2 -0.24463 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.24463 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.08307
|
|
24 11D+1 0.00000 0.00000 -0.21504 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.21504 0.00000
|
|
26 11D+2 -0.01128 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.01128 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00838
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 -0.01608
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 -0.12783
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.00507
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 5.68397
|
|
33 6PX 0.00000 0.00000 0.02417 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.02417 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.08995
|
|
36 7PX 0.00000 0.00000 -0.07250 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.07250 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.25678
|
|
39 8PX 0.00000 0.00000 -0.12430 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.12430 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.86456
|
|
42 9PX 0.00000 0.00000 -0.42193 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.42193 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -2.65722
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.10779
|
|
46 10D+1 0.00000 0.00000 0.11447 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.11447 0.00000
|
|
48 10D+2 0.09846 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.09846 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 1.09037
|
|
51 11D+1 0.00000 0.00000 1.16584 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 1.16584 0.00000
|
|
53 11D+2 0.96182 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.96182 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.06331 1.06331 1.22616 1.40631 1.51492
|
|
1 1 Na 1S 0.00000 0.00000 -0.00702 -0.00305 0.00000
|
|
2 2S 0.00000 0.00000 -0.41785 -0.00178 0.00000
|
|
3 3S 0.00000 0.00000 -3.86032 -0.42445 0.00000
|
|
4 4S 0.00000 0.00000 -0.82728 0.95947 0.00000
|
|
5 5S 0.00000 0.00000 0.13272 -0.12283 0.00000
|
|
6 6PX -0.00191 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00191 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.11057 -0.05234 0.00000
|
|
9 7PX -0.18931 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.18931 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -3.65057 -0.47041 0.00000
|
|
12 8PX 0.42897 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.42897 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.23005 0.75482 0.00000
|
|
15 9PX -0.06996 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.06996 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.04941 -0.17099 0.00000
|
|
18 10D 0 0.00000 0.00000 -1.09659 -0.62454 0.00000
|
|
19 10D+1 -0.54496 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.54496 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.05489
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.50020 0.40660 0.00000
|
|
24 11D+1 0.43897 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.43897 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.05935
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.00193 -0.13964 0.00000
|
|
29 2S 0.00000 0.00000 -0.01909 -0.48546 0.00000
|
|
30 3S 0.00000 0.00000 -0.05205 -2.46957 0.00000
|
|
31 4S 0.00000 0.00000 0.03182 4.13536 0.00000
|
|
32 5S 0.00000 0.00000 5.47136 -2.21254 0.00000
|
|
33 6PX 0.31471 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.31471 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.30629 -0.02204 0.00000
|
|
36 7PX -1.32994 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 -1.32994 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 1.39728 0.11443 0.00000
|
|
39 8PX 1.79596 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 1.79596 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -2.88463 -0.46771 0.00000
|
|
42 9PX -0.93275 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.93275 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -1.09003 0.17754 0.00000
|
|
45 10D 0 0.00000 0.00000 0.20679 -0.24048 0.00000
|
|
46 10D+1 -0.02767 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.02767 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 1.24580
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.31988 0.18217 0.00000
|
|
51 11D+1 -0.16012 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.16012 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 -0.84625
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
V V V V
|
|
Eigenvalues -- 1.51492 1.58388 1.58388 1.61323
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.01081
|
|
2 2S 0.00000 0.00000 0.00000 -0.40622
|
|
3 3S 0.00000 0.00000 0.00000 -2.46303
|
|
4 4S 0.00000 0.00000 0.00000 -0.39294
|
|
5 5S 0.00000 0.00000 0.00000 0.10066
|
|
6 6PX 0.00000 0.00000 -0.01707 0.00000
|
|
7 6PY 0.00000 -0.01707 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.13140
|
|
9 7PX 0.00000 0.00000 -0.41278 0.00000
|
|
10 7PY 0.00000 -0.41278 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.81764
|
|
12 8PX 0.00000 0.00000 0.03039 0.00000
|
|
13 8PY 0.00000 0.03039 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.12501
|
|
15 9PX 0.00000 0.00000 -0.02294 0.00000
|
|
16 9PY 0.00000 -0.02294 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.07073
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.35721
|
|
19 10D+1 0.00000 0.00000 -0.35690 0.00000
|
|
20 10D-1 0.00000 -0.35690 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.05489 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.20020
|
|
24 11D+1 0.00000 0.00000 -0.01893 0.00000
|
|
25 11D-1 0.00000 -0.01893 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.05935 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 0.02813
|
|
29 2S 0.00000 0.00000 0.00000 0.10748
|
|
30 3S 0.00000 0.00000 0.00000 0.51154
|
|
31 4S 0.00000 0.00000 0.00000 -1.03827
|
|
32 5S 0.00000 0.00000 0.00000 3.47856
|
|
33 6PX 0.00000 0.00000 0.01348 0.00000
|
|
34 6PY 0.00000 0.01348 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 -0.06141
|
|
36 7PX 0.00000 0.00000 -0.07033 0.00000
|
|
37 7PY 0.00000 -0.07033 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.31272
|
|
39 8PX 0.00000 0.00000 0.17797 0.00000
|
|
40 8PY 0.00000 0.17797 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 -0.85721
|
|
42 9PX 0.00000 0.00000 0.27646 0.00000
|
|
43 9PY 0.00000 0.27646 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 -1.22585
|
|
45 10D 0 0.00000 0.00000 0.00000 -1.24700
|
|
46 10D+1 0.00000 0.00000 1.28962 0.00000
|
|
47 10D-1 0.00000 1.28962 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 1.24580 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 1.18910
|
|
51 11D+1 0.00000 0.00000 -1.11477 0.00000
|
|
52 11D-1 0.00000 -1.11477 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 -0.84625 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06558
|
|
2 2S -0.26533 1.07411
|
|
3 3S -0.00334 0.00675 0.01344
|
|
4 4S 0.00163 -0.00495 -0.00357 0.00110
|
|
5 5S -0.00044 0.00140 0.00078 -0.00024 0.00005
|
|
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 -0.00183 0.01194 -0.00531 0.01275 -0.00299
|
|
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 -0.00025 -0.00191 0.00479 -0.00108 0.00023
|
|
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 -0.00048 0.00214 -0.00107 0.00029 -0.00006
|
|
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 0.00017 -0.00067 0.00017 -0.00005 0.00001
|
|
18 10D 0 -0.00007 -0.00077 0.00132 -0.00039 0.00009
|
|
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 -0.00027 0.00111 -0.00034 0.00014 -0.00003
|
|
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 2 Cl 1S 0.00032 -0.00189 -0.00033 0.00069 -0.00013
|
|
29 2S -0.00129 0.00770 0.00025 -0.00300 0.00051
|
|
30 3S 0.00169 -0.01006 -0.00319 -0.00022 -0.00018
|
|
31 4S 0.00239 -0.01404 -0.00026 -0.00094 -0.00005
|
|
32 5S 0.00207 -0.00623 -0.00104 -0.00010 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00392 -0.02329 0.03074 -0.00698 0.00157
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ -0.00926 0.05570 -0.06786 0.01787 -0.00389
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00844 0.04893 -0.05659 0.01506 -0.00327
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00148 0.00640 -0.00479 0.00135 -0.00030
|
|
45 10D 0 -0.00004 -0.00003 0.00113 -0.00027 0.00006
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00063 -0.00383 0.00408 -0.00116 0.00025
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99861
|
|
7 6PY 0.00000 0.99861
|
|
8 6PZ 0.00000 0.00000 1.00710
|
|
9 7PX 0.00632 0.00000 0.00000 0.00182
|
|
10 7PY 0.00000 0.00632 0.00000 0.00000 0.00182
|
|
11 7PZ 0.00000 0.00000 0.01341 0.00000 0.00000
|
|
12 8PX -0.00118 0.00000 0.00000 -0.00046 0.00000
|
|
13 8PY 0.00000 -0.00118 0.00000 0.00000 -0.00046
|
|
14 8PZ 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
15 9PX 0.00052 0.00000 0.00000 0.00011 0.00000
|
|
16 9PY 0.00000 0.00052 0.00000 0.00000 0.00011
|
|
17 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00392 0.00000 0.00000
|
|
19 10D+1 -0.00579 0.00000 0.00000 0.00105 0.00000
|
|
20 10D-1 0.00000 -0.00579 0.00000 0.00000 0.00105
|
|
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 0.00464 0.00000 0.00000
|
|
24 11D+1 0.00406 0.00000 0.00000 -0.00016 0.00000
|
|
25 11D-1 0.00000 0.00406 0.00000 0.00000 -0.00016
|
|
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 2 Cl 1S 0.00000 0.00000 -0.00231 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00926 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01255 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.01407 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.02393 0.00000 0.00000
|
|
33 6PX 0.00655 0.00000 0.00000 -0.01072 0.00000
|
|
34 6PY 0.00000 0.00655 0.00000 0.00000 -0.01072
|
|
35 6PZ 0.00000 0.00000 -0.01733 0.00000 0.00000
|
|
36 7PX -0.01584 0.00000 0.00000 0.02533 0.00000
|
|
37 7PY 0.00000 -0.01584 0.00000 0.00000 0.02533
|
|
38 7PZ 0.00000 0.00000 0.04036 0.00000 0.00000
|
|
39 8PX -0.01204 0.00000 0.00000 0.02032 0.00000
|
|
40 8PY 0.00000 -0.01204 0.00000 0.00000 0.02032
|
|
41 8PZ 0.00000 0.00000 0.04511 0.00000 0.00000
|
|
42 9PX -0.00443 0.00000 0.00000 0.00314 0.00000
|
|
43 9PY 0.00000 -0.00443 0.00000 0.00000 0.00314
|
|
44 9PZ 0.00000 0.00000 0.01131 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
46 10D+1 -0.00076 0.00000 0.00000 -0.00032 0.00000
|
|
47 10D-1 0.00000 -0.00076 0.00000 0.00000 -0.00032
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00817 0.00000 0.00000
|
|
51 11D+1 0.00018 0.00000 0.00000 -0.00096 0.00000
|
|
52 11D-1 0.00000 0.00018 0.00000 0.00000 -0.00096
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00197
|
|
12 8PX 0.00000 0.00012
|
|
13 8PY 0.00000 0.00000 0.00012
|
|
14 8PZ -0.00039 0.00000 0.00000 0.00010
|
|
15 9PX 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
16 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
17 9PZ 0.00006 0.00000 0.00000 -0.00002 0.00000
|
|
18 10D 0 0.00043 0.00000 0.00000 -0.00011 0.00000
|
|
19 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00006
|
|
20 10D-1 0.00000 0.00000 -0.00027 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 -0.00006 0.00000 0.00000 0.00004 0.00000
|
|
24 11D+1 0.00000 0.00004 0.00000 0.00000 -0.00001
|
|
25 11D-1 0.00000 0.00000 0.00004 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 2 Cl 1S -0.00044 0.00000 0.00000 0.00064 0.00000
|
|
29 2S 0.00137 0.00000 0.00000 -0.00281 0.00000
|
|
30 3S -0.00211 0.00000 0.00000 0.00027 0.00000
|
|
31 4S -0.00123 0.00000 0.00000 0.00020 0.00000
|
|
32 5S -0.00079 0.00000 0.00000 0.00005 0.00000
|
|
33 6PX 0.00000 0.00303 0.00000 0.00000 -0.00071
|
|
34 6PY 0.00000 0.00000 0.00303 0.00000 0.00000
|
|
35 6PZ 0.01236 0.00000 0.00000 -0.00216 0.00000
|
|
36 7PX 0.00000 -0.00646 0.00000 0.00000 0.00157
|
|
37 7PY 0.00000 0.00000 -0.00646 0.00000 0.00000
|
|
38 7PZ -0.02439 0.00000 0.00000 0.00564 0.00000
|
|
39 8PX 0.00000 -0.00518 0.00000 0.00000 0.00126
|
|
40 8PY 0.00000 0.00000 -0.00518 0.00000 0.00000
|
|
41 8PZ -0.02013 0.00000 0.00000 0.00470 0.00000
|
|
42 9PX 0.00000 -0.00080 0.00000 0.00000 0.00019
|
|
43 9PY 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
44 9PZ -0.00160 0.00000 0.00000 0.00041 0.00000
|
|
45 10D 0 0.00045 0.00000 0.00000 -0.00009 0.00000
|
|
46 10D+1 0.00000 0.00008 0.00000 0.00000 -0.00002
|
|
47 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00136 0.00000 0.00000 -0.00034 0.00000
|
|
51 11D+1 0.00000 0.00024 0.00000 0.00000 -0.00006
|
|
52 11D-1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00001
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00002 0.00015
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00070
|
|
20 10D-1 0.00006 0.00000 0.00000 0.00000 0.00070
|
|
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 -0.00001 -0.00005 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00014
|
|
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 2 Cl 1S 0.00000 -0.00019 -0.00048 0.00000 0.00000
|
|
29 2S 0.00000 0.00080 0.00204 0.00000 0.00000
|
|
30 3S 0.00000 -0.00026 -0.00057 0.00000 0.00000
|
|
31 4S 0.00000 -0.00030 -0.00045 0.00000 0.00000
|
|
32 5S 0.00000 -0.00002 -0.00003 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00684 0.00000
|
|
34 6PY -0.00071 0.00000 0.00000 0.00000 -0.00684
|
|
35 6PZ 0.00000 0.00038 0.00342 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.01559 0.00000
|
|
37 7PY 0.00157 0.00000 0.00000 0.00000 0.01559
|
|
38 7PZ 0.00000 -0.00096 -0.00684 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.01250 0.00000
|
|
40 8PY 0.00126 0.00000 0.00000 0.00000 0.01250
|
|
41 8PZ 0.00000 -0.00079 -0.00572 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00196 0.00000
|
|
43 9PY 0.00019 0.00000 0.00000 0.00000 0.00196
|
|
44 9PZ 0.00000 -0.00007 -0.00052 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00001 0.00010 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
47 10D-1 -0.00002 0.00000 0.00000 0.00000 -0.00019
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00005 0.00042 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00059
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00003
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00004
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 2 Cl 1S 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00143 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
35 6PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00275 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00275
|
|
38 7PZ 0.00000 0.00000 0.00190 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00220
|
|
41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
44 9PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 1.08750
|
|
29 2S 0.00000 0.00000 -0.31954 1.16960
|
|
30 3S 0.00000 0.00000 0.02966 -0.10673 0.23262
|
|
31 4S 0.00000 0.00000 0.05091 -0.19288 0.27144
|
|
32 5S 0.00000 0.00000 0.00172 -0.00454 0.02304
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00097 0.00132 -0.00967
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00271 -0.00485 0.02489
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00002 0.00465 0.00955
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00049 -0.00168 0.00206
|
|
45 10D 0 0.00000 0.00000 0.00026 -0.00107 0.00141
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00074 -0.00306 0.00366
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.32178
|
|
32 5S 0.02631 0.00291
|
|
33 6PX 0.00000 0.00000 1.06292
|
|
34 6PY 0.00000 0.00000 0.00000 1.06292
|
|
35 6PZ -0.00335 -0.00538 0.00000 0.00000 1.06179
|
|
36 7PX 0.00000 0.00000 -0.15133 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.15133 0.00000
|
|
38 7PZ 0.01131 0.00537 0.00000 0.00000 -0.14746
|
|
39 8PX 0.00000 0.00000 -0.12019 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.12019 0.00000
|
|
41 8PZ -0.00388 0.00313 0.00000 0.00000 -0.12126
|
|
42 9PX 0.00000 0.00000 -0.01973 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.01973 0.00000
|
|
44 9PZ 0.00124 0.00020 0.00000 0.00000 -0.01023
|
|
45 10D 0 0.00197 0.00000 0.00000 0.00000 0.00230
|
|
46 10D+1 0.00000 0.00000 0.00181 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00181 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00540 0.00030 0.00000 0.00000 0.00867
|
|
51 11D+1 0.00000 0.00000 0.00567 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00567 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.36300
|
|
37 7PY 0.00000 0.36300
|
|
38 7PZ 0.00000 0.00000 0.35080
|
|
39 8PX 0.29104 0.00000 0.00000 0.23336
|
|
40 8PY 0.00000 0.29104 0.00000 0.00000 0.23336
|
|
41 8PZ 0.00000 0.00000 0.29244 0.00000 0.00000
|
|
42 9PX 0.04529 0.00000 0.00000 0.03631 0.00000
|
|
43 9PY 0.00000 0.04529 0.00000 0.00000 0.03631
|
|
44 9PZ 0.00000 0.00000 0.02509 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00564 0.00000 0.00000
|
|
46 10D+1 -0.00449 0.00000 0.00000 -0.00360 0.00000
|
|
47 10D-1 0.00000 -0.00449 0.00000 0.00000 -0.00360
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.02098 0.00000 0.00000
|
|
51 11D+1 -0.01369 0.00000 0.00000 -0.01098 0.00000
|
|
52 11D-1 0.00000 -0.01369 0.00000 0.00000 -0.01098
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.24447
|
|
42 9PX 0.00000 0.00566
|
|
43 9PY 0.00000 0.00000 0.00566
|
|
44 9PZ 0.02099 0.00000 0.00000 0.00187
|
|
45 10D 0 -0.00475 0.00000 0.00000 -0.00037 0.00012
|
|
46 10D+1 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.01780 0.00000 0.00000 -0.00154 0.00036
|
|
51 11D+1 0.00000 -0.00171 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00006
|
|
47 10D-1 0.00000 0.00006
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
51 11D+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00052
|
|
52 11D-1 0.00000 0.00052
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06558
|
|
2 2S -0.26533 1.07411
|
|
3 3S -0.00334 0.00675 0.01344
|
|
4 4S 0.00163 -0.00495 -0.00357 0.00110
|
|
5 5S -0.00044 0.00140 0.00078 -0.00024 0.00005
|
|
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 -0.00183 0.01194 -0.00531 0.01275 -0.00299
|
|
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 -0.00025 -0.00191 0.00479 -0.00108 0.00023
|
|
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 -0.00048 0.00214 -0.00107 0.00029 -0.00006
|
|
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 0.00017 -0.00067 0.00017 -0.00005 0.00001
|
|
18 10D 0 -0.00007 -0.00077 0.00132 -0.00039 0.00009
|
|
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 -0.00027 0.00111 -0.00034 0.00014 -0.00003
|
|
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 2 Cl 1S 0.00032 -0.00189 -0.00033 0.00069 -0.00013
|
|
29 2S -0.00129 0.00770 0.00025 -0.00300 0.00051
|
|
30 3S 0.00169 -0.01006 -0.00319 -0.00022 -0.00018
|
|
31 4S 0.00239 -0.01404 -0.00026 -0.00094 -0.00005
|
|
32 5S 0.00207 -0.00623 -0.00104 -0.00010 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00392 -0.02329 0.03074 -0.00698 0.00157
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ -0.00926 0.05570 -0.06786 0.01787 -0.00389
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00844 0.04893 -0.05659 0.01506 -0.00327
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00148 0.00640 -0.00479 0.00135 -0.00030
|
|
45 10D 0 -0.00004 -0.00003 0.00113 -0.00027 0.00006
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00063 -0.00383 0.00408 -0.00116 0.00025
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99861
|
|
7 6PY 0.00000 0.99861
|
|
8 6PZ 0.00000 0.00000 1.00710
|
|
9 7PX 0.00632 0.00000 0.00000 0.00182
|
|
10 7PY 0.00000 0.00632 0.00000 0.00000 0.00182
|
|
11 7PZ 0.00000 0.00000 0.01341 0.00000 0.00000
|
|
12 8PX -0.00118 0.00000 0.00000 -0.00046 0.00000
|
|
13 8PY 0.00000 -0.00118 0.00000 0.00000 -0.00046
|
|
14 8PZ 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
15 9PX 0.00052 0.00000 0.00000 0.00011 0.00000
|
|
16 9PY 0.00000 0.00052 0.00000 0.00000 0.00011
|
|
17 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00392 0.00000 0.00000
|
|
19 10D+1 -0.00579 0.00000 0.00000 0.00105 0.00000
|
|
20 10D-1 0.00000 -0.00579 0.00000 0.00000 0.00105
|
|
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 0.00464 0.00000 0.00000
|
|
24 11D+1 0.00406 0.00000 0.00000 -0.00016 0.00000
|
|
25 11D-1 0.00000 0.00406 0.00000 0.00000 -0.00016
|
|
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 2 Cl 1S 0.00000 0.00000 -0.00231 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00926 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01255 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.01407 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.02393 0.00000 0.00000
|
|
33 6PX 0.00655 0.00000 0.00000 -0.01072 0.00000
|
|
34 6PY 0.00000 0.00655 0.00000 0.00000 -0.01072
|
|
35 6PZ 0.00000 0.00000 -0.01733 0.00000 0.00000
|
|
36 7PX -0.01584 0.00000 0.00000 0.02533 0.00000
|
|
37 7PY 0.00000 -0.01584 0.00000 0.00000 0.02533
|
|
38 7PZ 0.00000 0.00000 0.04036 0.00000 0.00000
|
|
39 8PX -0.01204 0.00000 0.00000 0.02032 0.00000
|
|
40 8PY 0.00000 -0.01204 0.00000 0.00000 0.02032
|
|
41 8PZ 0.00000 0.00000 0.04511 0.00000 0.00000
|
|
42 9PX -0.00443 0.00000 0.00000 0.00314 0.00000
|
|
43 9PY 0.00000 -0.00443 0.00000 0.00000 0.00314
|
|
44 9PZ 0.00000 0.00000 0.01131 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
46 10D+1 -0.00076 0.00000 0.00000 -0.00032 0.00000
|
|
47 10D-1 0.00000 -0.00076 0.00000 0.00000 -0.00032
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00817 0.00000 0.00000
|
|
51 11D+1 0.00018 0.00000 0.00000 -0.00096 0.00000
|
|
52 11D-1 0.00000 0.00018 0.00000 0.00000 -0.00096
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00197
|
|
12 8PX 0.00000 0.00012
|
|
13 8PY 0.00000 0.00000 0.00012
|
|
14 8PZ -0.00039 0.00000 0.00000 0.00010
|
|
15 9PX 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
16 9PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
17 9PZ 0.00006 0.00000 0.00000 -0.00002 0.00000
|
|
18 10D 0 0.00043 0.00000 0.00000 -0.00011 0.00000
|
|
19 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00006
|
|
20 10D-1 0.00000 0.00000 -0.00027 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 -0.00006 0.00000 0.00000 0.00004 0.00000
|
|
24 11D+1 0.00000 0.00004 0.00000 0.00000 -0.00001
|
|
25 11D-1 0.00000 0.00000 0.00004 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 2 Cl 1S -0.00044 0.00000 0.00000 0.00064 0.00000
|
|
29 2S 0.00137 0.00000 0.00000 -0.00281 0.00000
|
|
30 3S -0.00211 0.00000 0.00000 0.00027 0.00000
|
|
31 4S -0.00123 0.00000 0.00000 0.00020 0.00000
|
|
32 5S -0.00079 0.00000 0.00000 0.00005 0.00000
|
|
33 6PX 0.00000 0.00303 0.00000 0.00000 -0.00071
|
|
34 6PY 0.00000 0.00000 0.00303 0.00000 0.00000
|
|
35 6PZ 0.01236 0.00000 0.00000 -0.00216 0.00000
|
|
36 7PX 0.00000 -0.00646 0.00000 0.00000 0.00157
|
|
37 7PY 0.00000 0.00000 -0.00646 0.00000 0.00000
|
|
38 7PZ -0.02439 0.00000 0.00000 0.00564 0.00000
|
|
39 8PX 0.00000 -0.00518 0.00000 0.00000 0.00126
|
|
40 8PY 0.00000 0.00000 -0.00518 0.00000 0.00000
|
|
41 8PZ -0.02013 0.00000 0.00000 0.00470 0.00000
|
|
42 9PX 0.00000 -0.00080 0.00000 0.00000 0.00019
|
|
43 9PY 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
44 9PZ -0.00160 0.00000 0.00000 0.00041 0.00000
|
|
45 10D 0 0.00045 0.00000 0.00000 -0.00009 0.00000
|
|
46 10D+1 0.00000 0.00008 0.00000 0.00000 -0.00002
|
|
47 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00136 0.00000 0.00000 -0.00034 0.00000
|
|
51 11D+1 0.00000 0.00024 0.00000 0.00000 -0.00006
|
|
52 11D-1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00001
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00002 0.00015
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00070
|
|
20 10D-1 0.00006 0.00000 0.00000 0.00000 0.00070
|
|
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 -0.00001 -0.00005 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00014
|
|
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 2 Cl 1S 0.00000 -0.00019 -0.00048 0.00000 0.00000
|
|
29 2S 0.00000 0.00080 0.00204 0.00000 0.00000
|
|
30 3S 0.00000 -0.00026 -0.00057 0.00000 0.00000
|
|
31 4S 0.00000 -0.00030 -0.00045 0.00000 0.00000
|
|
32 5S 0.00000 -0.00002 -0.00003 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00684 0.00000
|
|
34 6PY -0.00071 0.00000 0.00000 0.00000 -0.00684
|
|
35 6PZ 0.00000 0.00038 0.00342 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.01559 0.00000
|
|
37 7PY 0.00157 0.00000 0.00000 0.00000 0.01559
|
|
38 7PZ 0.00000 -0.00096 -0.00684 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.01250 0.00000
|
|
40 8PY 0.00126 0.00000 0.00000 0.00000 0.01250
|
|
41 8PZ 0.00000 -0.00079 -0.00572 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00196 0.00000
|
|
43 9PY 0.00019 0.00000 0.00000 0.00000 0.00196
|
|
44 9PZ 0.00000 -0.00007 -0.00052 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00001 0.00010 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
47 10D-1 -0.00002 0.00000 0.00000 0.00000 -0.00019
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00005 0.00042 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
52 11D-1 -0.00006 0.00000 0.00000 0.00000 -0.00059
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00003
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00004
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 2 Cl 1S 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00143 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
35 6PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00275 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00275
|
|
38 7PZ 0.00000 0.00000 0.00190 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00220
|
|
41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
44 9PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 1.08750
|
|
29 2S 0.00000 0.00000 -0.31954 1.16960
|
|
30 3S 0.00000 0.00000 0.02966 -0.10673 0.23262
|
|
31 4S 0.00000 0.00000 0.05091 -0.19288 0.27144
|
|
32 5S 0.00000 0.00000 0.00172 -0.00454 0.02304
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00097 0.00132 -0.00967
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00271 -0.00485 0.02489
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00002 0.00465 0.00955
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00049 -0.00168 0.00206
|
|
45 10D 0 0.00000 0.00000 0.00026 -0.00107 0.00141
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00074 -0.00306 0.00366
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.32178
|
|
32 5S 0.02631 0.00291
|
|
33 6PX 0.00000 0.00000 1.06292
|
|
34 6PY 0.00000 0.00000 0.00000 1.06292
|
|
35 6PZ -0.00335 -0.00538 0.00000 0.00000 1.06179
|
|
36 7PX 0.00000 0.00000 -0.15133 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.15133 0.00000
|
|
38 7PZ 0.01131 0.00537 0.00000 0.00000 -0.14746
|
|
39 8PX 0.00000 0.00000 -0.12019 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.12019 0.00000
|
|
41 8PZ -0.00388 0.00313 0.00000 0.00000 -0.12126
|
|
42 9PX 0.00000 0.00000 -0.01973 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.01973 0.00000
|
|
44 9PZ 0.00124 0.00020 0.00000 0.00000 -0.01023
|
|
45 10D 0 0.00197 0.00000 0.00000 0.00000 0.00230
|
|
46 10D+1 0.00000 0.00000 0.00181 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00181 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00540 0.00030 0.00000 0.00000 0.00867
|
|
51 11D+1 0.00000 0.00000 0.00567 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00567 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.36300
|
|
37 7PY 0.00000 0.36300
|
|
38 7PZ 0.00000 0.00000 0.35080
|
|
39 8PX 0.29104 0.00000 0.00000 0.23336
|
|
40 8PY 0.00000 0.29104 0.00000 0.00000 0.23336
|
|
41 8PZ 0.00000 0.00000 0.29244 0.00000 0.00000
|
|
42 9PX 0.04529 0.00000 0.00000 0.03631 0.00000
|
|
43 9PY 0.00000 0.04529 0.00000 0.00000 0.03631
|
|
44 9PZ 0.00000 0.00000 0.02509 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00564 0.00000 0.00000
|
|
46 10D+1 -0.00449 0.00000 0.00000 -0.00360 0.00000
|
|
47 10D-1 0.00000 -0.00449 0.00000 0.00000 -0.00360
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.02098 0.00000 0.00000
|
|
51 11D+1 -0.01369 0.00000 0.00000 -0.01098 0.00000
|
|
52 11D-1 0.00000 -0.01369 0.00000 0.00000 -0.01098
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.24447
|
|
42 9PX 0.00000 0.00566
|
|
43 9PY 0.00000 0.00000 0.00566
|
|
44 9PZ 0.02099 0.00000 0.00000 0.00187
|
|
45 10D 0 -0.00475 0.00000 0.00000 -0.00037 0.00012
|
|
46 10D+1 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.01780 0.00000 0.00000 -0.00154 0.00036
|
|
51 11D+1 0.00000 -0.00171 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00006
|
|
47 10D-1 0.00000 0.00006
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
51 11D+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00052
|
|
52 11D-1 0.00000 0.00052
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.13115
|
|
2 2S -0.13159 2.14823
|
|
3 3S -0.00002 0.00225 0.02688
|
|
4 4S 0.00007 -0.00168 -0.00627 0.00220
|
|
5 5S -0.00001 0.00020 0.00081 -0.00038 0.00011
|
|
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 2 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
29 2S 0.00000 0.00000 0.00002 -0.00026 0.00003
|
|
30 3S 0.00000 -0.00004 -0.00118 -0.00008 -0.00004
|
|
31 4S 0.00001 -0.00079 -0.00018 -0.00060 -0.00002
|
|
32 5S 0.00005 -0.00133 -0.00118 -0.00012 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00061 0.00005 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00063 0.01331 -0.00144 0.00006
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00021 -0.01150 0.03631 -0.00485 0.00023
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00008 -0.00267 0.00593 -0.00116 0.00008
|
|
45 10D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00002 -0.00122 0.00092 -0.00007 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99721
|
|
7 6PY 0.00000 1.99721
|
|
8 6PZ 0.00000 0.00000 2.01420
|
|
9 7PX 0.00195 0.00000 0.00000 0.00365
|
|
10 7PY 0.00000 0.00195 0.00000 0.00000 0.00365
|
|
11 7PZ 0.00000 0.00000 0.00415 0.00000 0.00000
|
|
12 8PX -0.00011 0.00000 0.00000 -0.00062 0.00000
|
|
13 8PY 0.00000 -0.00011 0.00000 0.00000 -0.00062
|
|
14 8PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
15 9PX 0.00001 0.00000 0.00000 0.00005 0.00000
|
|
16 9PY 0.00000 0.00001 0.00000 0.00000 0.00005
|
|
17 9PZ 0.00000 0.00000 -0.00001 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 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
35 6PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
36 7PX -0.00007 0.00000 0.00000 0.00451 0.00000
|
|
37 7PY 0.00000 -0.00007 0.00000 0.00000 0.00451
|
|
38 7PZ 0.00000 0.00000 -0.00151 0.00000 0.00000
|
|
39 8PX -0.00067 0.00000 0.00000 0.01253 0.00000
|
|
40 8PY 0.00000 -0.00067 0.00000 0.00000 0.01253
|
|
41 8PZ 0.00000 0.00000 -0.01019 0.00000 0.00000
|
|
42 9PX -0.00042 0.00000 0.00000 0.00353 0.00000
|
|
43 9PY 0.00000 -0.00042 0.00000 0.00000 0.00353
|
|
44 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
46 10D+1 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
47 10D-1 0.00000 0.00001 0.00000 0.00000 0.00004
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
51 11D+1 -0.00002 0.00000 0.00000 0.00050 0.00000
|
|
52 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00050
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00393
|
|
12 8PX 0.00000 0.00023
|
|
13 8PY 0.00000 0.00000 0.00023
|
|
14 8PZ -0.00053 0.00000 0.00000 0.00020
|
|
15 9PX 0.00000 -0.00004 0.00000 0.00000 0.00001
|
|
16 9PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
17 9PZ 0.00003 0.00000 0.00000 -0.00002 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 2 Cl 1S -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
29 2S 0.00025 0.00000 0.00000 -0.00029 0.00000
|
|
30 3S -0.00140 0.00000 0.00000 0.00011 0.00000
|
|
31 4S -0.00128 0.00000 0.00000 0.00014 0.00000
|
|
32 5S -0.00093 0.00000 0.00000 0.00006 0.00000
|
|
33 6PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
35 6PZ -0.00033 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 -0.00071 0.00000 0.00000 0.00005
|
|
37 7PY 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
38 7PZ 0.00576 0.00000 0.00000 0.00013 0.00000
|
|
39 8PX 0.00000 -0.00229 0.00000 0.00000 0.00019
|
|
40 8PY 0.00000 0.00000 -0.00229 0.00000 0.00000
|
|
41 8PZ 0.01061 0.00000 0.00000 0.00057 0.00000
|
|
42 9PX 0.00000 -0.00099 0.00000 0.00000 0.00012
|
|
43 9PY 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
44 9PZ 0.00015 0.00000 0.00000 0.00022 0.00000
|
|
45 10D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00002 0.00000 0.00000 0.00003 0.00000
|
|
51 11D+1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00001
|
|
17 9PZ 0.00000 0.00001
|
|
18 10D 0 0.00000 0.00000 0.00029
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00139
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
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 -0.00008 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
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 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
29 2S 0.00000 0.00003 0.00050 0.00000 0.00000
|
|
30 3S 0.00000 -0.00003 -0.00045 0.00000 0.00000
|
|
31 4S 0.00000 -0.00007 -0.00045 0.00000 0.00000
|
|
32 5S 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00028
|
|
35 6PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00588 0.00000
|
|
37 7PY 0.00005 0.00000 0.00000 0.00000 0.00588
|
|
38 7PZ 0.00000 -0.00002 0.00193 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.01196 0.00000
|
|
40 8PY 0.00019 0.00000 0.00000 0.00000 0.01196
|
|
41 8PZ 0.00000 -0.00009 0.00133 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00160 0.00000
|
|
43 9PY 0.00012 0.00000 0.00000 0.00000 0.00160
|
|
44 9PZ 0.00000 -0.00003 -0.00018 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00041 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00006
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
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 2 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00084 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
38 7PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00203 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00203
|
|
41 8PZ 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
44 9PZ 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 2.17500
|
|
29 2S 0.00000 0.00000 -0.17654 2.33919
|
|
30 3S 0.00000 0.00000 -0.00312 -0.03533 0.46523
|
|
31 4S 0.00000 0.00000 0.00472 -0.11865 0.45796
|
|
32 5S 0.00000 0.00000 0.00007 -0.00125 0.02302
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.64357
|
|
32 5S 0.04143 0.00582
|
|
33 6PX 0.00000 0.00000 2.12584
|
|
34 6PY 0.00000 0.00000 0.00000 2.12584
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.12359
|
|
36 7PX 0.00000 0.00000 -0.10296 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.10296 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.10033
|
|
39 8PX 0.00000 0.00000 -0.02153 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.02153 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02172
|
|
42 9PX 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00083 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.72599
|
|
37 7PY 0.00000 0.72599
|
|
38 7PZ 0.00000 0.00000 0.70159
|
|
39 8PX 0.36053 0.00000 0.00000 0.46671
|
|
40 8PY 0.00000 0.36053 0.00000 0.00000 0.46671
|
|
41 8PZ 0.00000 0.00000 0.36227 0.00000 0.00000
|
|
42 9PX 0.01829 0.00000 0.00000 0.04600 0.00000
|
|
43 9PY 0.00000 0.01829 0.00000 0.00000 0.04600
|
|
44 9PZ 0.00000 0.00000 0.01013 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.48894
|
|
42 9PX 0.00000 0.01132
|
|
43 9PY 0.00000 0.00000 0.01132
|
|
44 9PZ 0.02659 0.00000 0.00000 0.00374
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00011
|
|
47 10D-1 0.00000 0.00011
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00280
|
|
51 11D+1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00103
|
|
52 11D-1 0.00000 0.00103
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.99925 0.99962 0.99962 0.00000
|
|
3 3S 0.07706 0.03853 0.03853 0.00000
|
|
4 4S -0.01457 -0.00729 -0.00729 0.00000
|
|
5 5S 0.00106 0.00053 0.00053 0.00000
|
|
6 6PX 1.99790 0.99895 0.99895 0.00000
|
|
7 6PY 1.99790 0.99895 0.99895 0.00000
|
|
8 6PZ 1.99977 0.99988 0.99988 0.00000
|
|
9 7PX 0.02595 0.01297 0.01297 0.00000
|
|
10 7PY 0.02595 0.01297 0.01297 0.00000
|
|
11 7PZ 0.02039 0.01019 0.01019 0.00000
|
|
12 8PX -0.00451 -0.00226 -0.00226 0.00000
|
|
13 8PY -0.00451 -0.00226 -0.00226 0.00000
|
|
14 8PZ 0.00068 0.00034 0.00034 0.00000
|
|
15 9PX 0.00040 0.00020 0.00020 0.00000
|
|
16 9PY 0.00040 0.00020 0.00020 0.00000
|
|
17 9PZ -0.00024 -0.00012 -0.00012 0.00000
|
|
18 10D 0 0.00267 0.00133 0.00133 0.00000
|
|
19 10D+1 0.02079 0.01039 0.01039 0.00000
|
|
20 10D-1 0.02079 0.01039 0.01039 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 0.00048 0.00024 0.00024 0.00000
|
|
24 11D+1 -0.00342 -0.00171 -0.00171 0.00000
|
|
25 11D-1 -0.00342 -0.00171 -0.00171 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 2 Cl 1S 2.00011 1.00006 1.00006 0.00000
|
|
29 2S 2.00743 1.00371 1.00371 0.00000
|
|
30 3S 0.90446 0.45223 0.45223 0.00000
|
|
31 4S 1.02468 0.51234 0.51234 0.00000
|
|
32 5S 0.06294 0.03147 0.03147 0.00000
|
|
33 6PX 2.00013 1.00006 1.00006 0.00000
|
|
34 6PY 2.00013 1.00006 1.00006 0.00000
|
|
35 6PZ 2.00009 1.00005 1.00005 0.00000
|
|
36 7PX 1.01069 0.50534 0.50534 0.00000
|
|
37 7PY 1.01069 0.50534 0.50534 0.00000
|
|
38 7PZ 0.99134 0.49567 0.49567 0.00000
|
|
39 8PX 0.87142 0.43571 0.43571 0.00000
|
|
40 8PY 0.87142 0.43571 0.43571 0.00000
|
|
41 8PZ 0.87920 0.43960 0.43960 0.00000
|
|
42 9PX 0.07819 0.03909 0.03909 0.00000
|
|
43 9PY 0.07819 0.03909 0.03909 0.00000
|
|
44 9PZ 0.04179 0.02090 0.02090 0.00000
|
|
45 10D 0 0.00089 0.00045 0.00045 0.00000
|
|
46 10D+1 0.00040 0.00020 0.00020 0.00000
|
|
47 10D-1 0.00040 0.00020 0.00020 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00054 0.00027 0.00027 0.00000
|
|
51 11D+1 0.00207 0.00104 0.00104 0.00000
|
|
52 11D-1 0.00207 0.00104 0.00104 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.070519 0.090213
|
|
2 Cl 0.090213 17.749054
|
|
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 0.839268 0.000000
|
|
2 Cl -0.839268 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 0.839268 0.000000
|
|
2 Cl -0.839268 0.000000
|
|
Electronic spatial extent (au): <R**2>= 169.7009
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -9.3638 Tot= 9.3638
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.4073 YY= -19.4073 ZZ= -10.6585
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.9163 YY= -2.9163 ZZ= 5.8325
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -42.9809 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -9.5597 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -9.5597 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -25.4194 YYYY= -25.4194 ZZZZ= -113.0584 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.4731 XXZZ= -26.5165 YYZZ= -26.5165
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.191699366092D+01 E-N=-1.570560588350D+03 KE= 6.214609613531D+02
|
|
Symmetry A1 KE= 5.072182298174D+02
|
|
Symmetry A2 KE=-7.179707645740D-52
|
|
Symmetry B1 KE= 5.712136576785D+01
|
|
Symmetry B2 KE= 5.712136576785D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.704667 137.134040
|
|
2 O -40.501263 56.271295
|
|
3 O -10.429807 21.780644
|
|
4 O -7.896241 20.642928
|
|
5 O -7.895405 20.644830
|
|
6 O -7.895405 20.644830
|
|
7 O -2.824471 6.843537
|
|
8 O -1.546726 5.883051
|
|
9 O -1.546609 5.891381
|
|
10 O -1.546609 5.891381
|
|
11 O -0.942577 2.960152
|
|
12 O -0.370598 2.093467
|
|
13 O -0.352603 2.024472
|
|
14 O -0.352603 2.024472
|
|
15 V -0.020589 0.126914
|
|
16 V 0.011160 0.023951
|
|
17 V 0.011160 0.023951
|
|
18 V 0.013617 0.085638
|
|
19 V 0.026655 0.031163
|
|
20 V 0.041210 0.099032
|
|
21 V 0.041210 0.099032
|
|
22 V 0.067372 0.165973
|
|
23 V 0.122633 0.147061
|
|
24 V 0.122633 0.147061
|
|
25 V 0.125934 0.329266
|
|
26 V 0.135246 0.235151
|
|
27 V 0.138150 0.220071
|
|
28 V 0.138150 0.220071
|
|
29 V 0.176667 0.458480
|
|
30 V 0.176667 0.458480
|
|
31 V 0.218194 0.281678
|
|
32 V 0.218194 0.281678
|
|
33 V 0.225319 0.325872
|
|
34 V 0.261611 0.634445
|
|
35 V 0.368885 0.464712
|
|
36 V 0.368885 0.464712
|
|
37 V 0.395087 0.601011
|
|
38 V 0.395087 0.601011
|
|
39 V 0.404352 0.695723
|
|
40 V 0.537630 0.948631
|
|
41 V 0.576546 0.760942
|
|
42 V 0.576546 0.760942
|
|
43 V 0.663084 0.901006
|
|
44 V 0.663084 0.901006
|
|
45 V 0.696947 1.224894
|
|
46 V 1.063306 3.579612
|
|
47 V 1.063306 3.579612
|
|
48 V 1.226163 3.790536
|
|
49 V 1.406315 4.271565
|
|
50 V 1.514923 2.451918
|
|
51 V 1.514923 2.451918
|
|
52 V 1.583880 2.514406
|
|
53 V 1.583880 2.514406
|
|
54 V 1.613229 2.881935
|
|
Total kinetic energy from orbitals= 6.214609613531D+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 Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 4.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1Na1\LOOS\04-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360
|
|
7642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4384035\MP2=-621.596
|
|
2127\MP3=-621.6088276\PUHF=-621.4384035\PMP2-0=-621.5962127\MP4SDQ=-62
|
|
1.6080877\CCSD=-621.6079433\CCSD(T)=-621.6118985\RMSD=1.411e-09\PG=C*V
|
|
[C*(Na1Cl1)]\\@
|
|
|
|
|
|
REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY:
|
|
THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS.
|
|
-- G. B. SHAW (1903)
|
|
Job cpu time: 0 days 0 hours 28 minutes 10.6 seconds.
|
|
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:18:43 2019.
|