2124 lines
128 KiB
Plaintext
2124 lines
128 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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AtFile(1): Na.gbs
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AtFile(1): Cl.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8863.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8864.
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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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9-Apr-2019
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******************************************
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----------------------------------------------
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#p ROCCSD(T,Window=(7,0)) GEN 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=7,11=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=91,37=7/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Apr 9 11:33:23 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Na
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Cl 1 NaCl
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Variables:
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NaCl 2.36076
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 23 35
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AtmWgt= 22.9897697 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 -8.1650000
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NMagM= 2.2175200 0.8218740
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AtZNuc= 11.0000000 17.0000000
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Leave Link 101 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 2.360764
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---------------------------------------------------------------------
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Stoichiometry ClNa
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Framework group C*V[C*(NaCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 -1.433321
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2 17 0 0.000000 0.000000 0.927443
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
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Leave Link 202 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04
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Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03
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Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02
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Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02
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Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01
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Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01
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Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01
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Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02
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Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03
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Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03
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Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04
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Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04
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Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03
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Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02
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Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02
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Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01
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Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01
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Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02
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Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01
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Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01
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Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05
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Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04
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Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04
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Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03
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Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03
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Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02
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Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02
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Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02
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Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01
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Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01
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Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01
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S 1 1.00
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Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00
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P 7 1.00
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Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03
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Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02
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Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01
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Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01
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Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01
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Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01
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Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03
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P 7 1.00
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Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04
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Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03
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Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02
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Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02
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Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02
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Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02
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Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01
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P 1 1.00
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Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00
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****
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Centers: 2
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S 11 1.00
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Exponent= 1.2790000000D+05 Coefficients= 2.4115300000D-04
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Exponent= 1.9170000000D+04 Coefficients= 1.8709500000D-03
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Exponent= 4.3630000000D+03 Coefficients= 9.7082700000D-03
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Exponent= 1.2360000000D+03 Coefficients= 3.9315300000D-02
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Exponent= 4.0360000000D+02 Coefficients= 1.2593200000D-01
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Exponent= 1.4570000000D+02 Coefficients= 2.9934100000D-01
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Exponent= 5.6810000000D+01 Coefficients= 4.2188600000D-01
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Exponent= 2.3230000000D+01 Coefficients= 2.3720100000D-01
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Exponent= 6.6440000000D+00 Coefficients= 1.9153100000D-02
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Exponent= 2.5750000000D+00 Coefficients= -3.3479200000D-03
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Exponent= 5.3710000000D-01 Coefficients= 9.2988300000D-04
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S 11 1.00
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Exponent= 1.2790000000D+05 Coefficients= -6.7892200000D-05
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Exponent= 1.9170000000D+04 Coefficients= -5.2183600000D-04
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Exponent= 4.3630000000D+03 Coefficients= -2.7651300000D-03
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Exponent= 1.2360000000D+03 Coefficients= -1.1153700000D-02
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Exponent= 4.0360000000D+02 Coefficients= -3.8591900000D-02
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Exponent= 1.4570000000D+02 Coefficients= -9.9484800000D-02
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Exponent= 5.6810000000D+01 Coefficients= -2.0139200000D-01
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Exponent= 2.3230000000D+01 Coefficients= -1.3031300000D-01
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Exponent= 6.6440000000D+00 Coefficients= 5.0944300000D-01
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Exponent= 2.5750000000D+00 Coefficients= 6.1072500000D-01
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Exponent= 5.3710000000D-01 Coefficients= 4.2154900000D-02
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S 11 1.00
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Exponent= 1.2790000000D+05 Coefficients= 2.0498600000D-05
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Exponent= 1.9170000000D+04 Coefficients= 1.5829800000D-04
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Exponent= 4.3630000000D+03 Coefficients= 8.3363900000D-04
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Exponent= 1.2360000000D+03 Coefficients= 3.3988000000D-03
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Exponent= 4.0360000000D+02 Coefficients= 1.1673800000D-02
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Exponent= 1.4570000000D+02 Coefficients= 3.0962200000D-02
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Exponent= 5.6810000000D+01 Coefficients= 6.2953300000D-02
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Exponent= 2.3230000000D+01 Coefficients= 4.6025700000D-02
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Exponent= 6.6440000000D+00 Coefficients= -2.1931200000D-01
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Exponent= 2.5750000000D+00 Coefficients= -4.0877300000D-01
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Exponent= 5.3710000000D-01 Coefficients= 6.3846500000D-01
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S 1 1.00
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Exponent= 1.9380000000D-01 Coefficients= 1.0000000000D+00
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P 7 1.00
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Exponent= 4.1760000000D+02 Coefficients= 5.2598200000D-03
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Exponent= 9.8330000000D+01 Coefficients= 3.9833200000D-02
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Exponent= 3.1040000000D+01 Coefficients= 1.6465500000D-01
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Exponent= 1.1190000000D+01 Coefficients= 3.8732200000D-01
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Exponent= 4.2490000000D+00 Coefficients= 4.5707200000D-01
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Exponent= 1.6240000000D+00 Coefficients= 1.5163600000D-01
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Exponent= 5.3220000000D-01 Coefficients= 1.8161500000D-03
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P 7 1.00
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Exponent= 4.1760000000D+02 Coefficients= -1.4357000000D-03
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Exponent= 9.8330000000D+01 Coefficients= -1.0779600000D-02
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Exponent= 3.1040000000D+01 Coefficients= -4.7007500000D-02
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Exponent= 1.1190000000D+01 Coefficients= -1.1103000000D-01
|
|
Exponent= 4.2490000000D+00 Coefficients= -1.5327500000D-01
|
|
Exponent= 1.6240000000D+00 Coefficients= 8.9460900000D-02
|
|
Exponent= 5.3220000000D-01 Coefficients= 5.7944400000D-01
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P 1 1.00
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Exponent= 1.6200000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00
|
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****
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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 103 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
|
|
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
|
|
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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0.7040000000D+00 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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0.7610000000D+00 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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0.2949000000D+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 0.2408061488D-03
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0.1917000000D+05 0.1868281420D-02
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0.4363000000D+04 0.9694154041D-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 0.2988351997D+00
|
|
0.5681000000D+02 0.4208754486D+00
|
|
0.2323000000D+02 0.2365405891D+00
|
|
0.6644000000D+01 0.2173229035D-01
|
|
Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340
|
|
0.4363000000D+04 -0.5511680261D-04
|
|
0.1236000000D+04 -0.1827876140D-03
|
|
0.4036000000D+03 -0.3350229196D-02
|
|
0.1457000000D+03 -0.1551176201D-01
|
|
0.5681000000D+02 -0.8105573371D-01
|
|
0.2323000000D+02 -0.6243040026D-01
|
|
0.6644000000D+01 0.5017505117D+00
|
|
0.2575000000D+01 0.6035928271D+00
|
|
Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340
|
|
0.4363000000D+04 -0.8771032265D-05
|
|
0.1236000000D+04 0.3258105210D-04
|
|
0.1457000000D+03 0.1779428095D-02
|
|
0.5681000000D+02 0.5053712654D-02
|
|
0.2323000000D+02 0.1351155237D-01
|
|
0.6644000000D+01 -0.1324778325D+00
|
|
0.2575000000D+01 -0.4360364068D+00
|
|
0.5371000000D+00 0.1237594973D+01
|
|
Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340
|
|
0.1938000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.752613422340
|
|
0.4176000000D+03 0.5264464995D-02
|
|
0.9833000000D+02 0.3986808520D-01
|
|
0.3104000000D+02 0.1648068774D+00
|
|
0.1119000000D+02 0.3876806852D+00
|
|
0.4249000000D+01 0.4575650195D+00
|
|
0.1624000000D+01 0.1513597742D+00
|
|
Atom Cl2 Shell 17 P 6 bf 35 - 37 0.000000000000 0.000000000000 1.752613422340
|
|
0.9833000000D+02 0.1400555738D-03
|
|
0.3104000000D+02 -0.3104349717D-02
|
|
0.1119000000D+02 -0.7983955198D-02
|
|
0.4249000000D+01 -0.4288879095D-01
|
|
0.1624000000D+01 0.1968140533D+00
|
|
0.5322000000D+00 0.8722929134D+00
|
|
Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.752613422340
|
|
0.1620000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.752613422340
|
|
0.6000000000D+00 0.1000000000D+01
|
|
There are 25 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 22 symmetry adapted basis functions of A1 symmetry.
|
|
There are 3 symmetry adapted basis functions of A2 symmetry.
|
|
There are 10 symmetry adapted basis functions of B1 symmetry.
|
|
There are 10 symmetry adapted basis functions of B2 symmetry.
|
|
45 basis functions, 152 primitive gaussians, 48 cartesian basis functions
|
|
14 alpha electrons 14 beta electrons
|
|
nuclear repulsion energy 41.9169936609 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 45 RedAO= T EigKep= 5.34D-02 NBF= 22 3 10 10
|
|
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 10 10
|
|
Leave Link 302 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -620.795842922574
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG)
|
|
The electronic state of the initial guess is 1-SG.
|
|
Leave Link 401 at Tue Apr 9 11:33:24 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1433769.
|
|
IVT= 26175 IEndB= 26175 NGot= 33554432 MDV= 33234861
|
|
LenX= 33234861 LenY= 33232116
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -621.393370868785
|
|
DIIS: error= 8.42D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -621.393370868785 IErMin= 1 ErrMin= 8.42D-02
|
|
ErrMax= 8.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-02 BMatP= 9.29D-02
|
|
IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.288 Goal= None Shift= 0.000
|
|
GapD= 0.288 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=6.56D-03 MaxDP=1.27D-01 OVMax= 7.04D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -621.414642302061 Delta-E= -0.021271433277 Rises=F Damp=T
|
|
DIIS: error= 4.09D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -621.414642302061 IErMin= 2 ErrMin= 4.09D-02
|
|
ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 9.29D-02
|
|
IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
|
|
Coeff-Com: -0.823D+00 0.182D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.486D+00 0.149D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=2.36D-03 MaxDP=5.56D-02 DE=-2.13D-02 OVMax= 1.73D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -621.434002921673 Delta-E= -0.019360619612 Rises=F Damp=F
|
|
DIIS: error= 1.48D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -621.434002921673 IErMin= 3 ErrMin= 1.48D-03
|
|
ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 2.18D-02
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02
|
|
Coeff-Com: 0.392D-02-0.343D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.386D-02-0.338D-01 0.103D+01
|
|
Gap= 0.331 Goal= None Shift= 0.000
|
|
RMSDP=1.95D-04 MaxDP=4.95D-03 DE=-1.94D-02 OVMax= 2.12D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -621.434033865101 Delta-E= -0.000030943428 Rises=F Damp=F
|
|
DIIS: error= 1.23D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -621.434033865101 IErMin= 4 ErrMin= 1.23D-04
|
|
ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 3.69D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
|
|
Coeff-Com: 0.260D-02-0.263D-02-0.170D+00 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.260D-02-0.263D-02-0.170D+00 0.117D+01
|
|
Gap= 0.331 Goal= None Shift= 0.000
|
|
RMSDP=4.54D-05 MaxDP=6.63D-04 DE=-3.09D-05 OVMax= 9.34D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -621.434035618834 Delta-E= -0.000001753733 Rises=F Damp=F
|
|
DIIS: error= 2.55D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -621.434035618834 IErMin= 5 ErrMin= 2.55D-05
|
|
ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.51D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01
|
|
Coeff: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01
|
|
Gap= 0.331 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-05 MaxDP=1.55D-04 DE=-1.75D-06 OVMax= 3.08D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -621.434035735537 Delta-E= -0.000000116704 Rises=F Damp=F
|
|
DIIS: error= 6.25D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -621.434035735537 IErMin= 6 ErrMin= 6.25D-06
|
|
ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.85D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01
|
|
Coeff: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-06 MaxDP=4.78D-05 DE=-1.17D-07 OVMax= 9.06D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -621.434035743329 Delta-E= -0.000000007792 Rises=F Damp=F
|
|
DIIS: error= 1.04D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -621.434035743329 IErMin= 7 ErrMin= 1.04D-06
|
|
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.81D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02
|
|
Coeff-Com: 0.104D+01
|
|
Coeff: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02
|
|
Coeff: 0.104D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=5.17D-07 MaxDP=6.89D-06 DE=-7.79D-09 OVMax= 1.76D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -621.434035743632 Delta-E= -0.000000000303 Rises=F Damp=F
|
|
DIIS: error= 3.52D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -621.434035743632 IErMin= 8 ErrMin= 3.52D-07
|
|
ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 6.68D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01
|
|
Coeff-Com: -0.155D+00 0.121D+01
|
|
Coeff: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01
|
|
Coeff: -0.155D+00 0.121D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=1.80D-07 MaxDP=2.39D-06 DE=-3.03D-10 OVMax= 5.88D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -621.434035743668 Delta-E= -0.000000000036 Rises=F Damp=F
|
|
DIIS: error= 1.06D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -621.434035743668 IErMin= 9 ErrMin= 1.06D-07
|
|
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 6.54D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02
|
|
Coeff-Com: -0.846D-01-0.663D-01 0.114D+01
|
|
Coeff: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02
|
|
Coeff: -0.846D-01-0.663D-01 0.114D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=5.81D-08 MaxDP=9.39D-07 DE=-3.57D-11 OVMax= 1.60D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -621.434035743669 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.82D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -621.434035743669 IErMin=10 ErrMin= 1.82D-08
|
|
ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 4.91D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02
|
|
Coeff-Com: 0.257D-01-0.740D-01-0.185D+00 0.123D+01
|
|
Coeff: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02
|
|
Coeff: 0.257D-01-0.740D-01-0.185D+00 0.123D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-08 MaxDP=2.44D-07 DE=-1.59D-12 OVMax= 2.99D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -621.434035743670 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.78D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -621.434035743670 IErMin=11 ErrMin= 2.78D-09
|
|
ErrMax= 2.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 2.35D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03
|
|
Coeff-Com: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01
|
|
Coeff: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03
|
|
Coeff: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01
|
|
Gap= 0.332 Goal= None Shift= 0.000
|
|
RMSDP=1.36D-09 MaxDP=1.96D-08 DE=-4.55D-13 OVMax= 2.05D-08
|
|
|
|
SCF Done: E(ROHF) = -621.434035744 A.U. after 11 cycles
|
|
NFock= 11 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= 6.214157881881D+02 PE=-1.570560005748D+03 EE= 2.857931881549D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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
|
|
Range of M.O.s used for correlation: 7 45
|
|
NBasis= 45 NAE= 14 NBE= 14 NFC= 6 NFV= 0
|
|
NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31
|
|
Singles contribution to E2= -0.1276927099D-16
|
|
Leave Link 801 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33325608
|
|
LASXX= 51462 LTotXX= 51462 LenRXX= 51462
|
|
LTotAB= 59100 MaxLAS= 366912 LenRXY= 366912
|
|
NonZer= 385632 LenScr= 1048576 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1466950
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 8 LenV= 33325608
|
|
LASXX= 51462 LTotXX= 51462 LenRXX= 366912
|
|
LTotAB= 37364 MaxLAS= 366912 LenRXY= 37364
|
|
NonZer= 385632 LenScr= 1048576 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1452852
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
(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 = 0.9758939965D-02 E2= -0.4455822720D-01
|
|
alpha-beta T2 = 0.5158748929D-01 E2= -0.2370790483D+00
|
|
beta-beta T2 = 0.9758939965D-02 E2= -0.4455822720D-01
|
|
ANorm= 0.1034942206D+01
|
|
E2 = -0.3261955027D+00 EUMP2 = -0.62176023124637D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.62143403574D+03 E(PMP2)= -0.62176023125D+03
|
|
Leave Link 804 at Tue Apr 9 11:33:26 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1361119.
|
|
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= 1035 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= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
MP4(R+Q)= 0.17988270D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.7960870D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3234512756
|
|
E3= -0.15220760D-01 EROMP3= -0.62177545201D+03
|
|
E4(SDQ)= -0.70410449D-03 ROMP4(SDQ)= -0.62177615611D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32342799 E(Corr)= -621.75746374
|
|
NORM(A)= 0.10339523D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.8317982D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3265910544
|
|
DE(Corr)= -0.33848709 E(CORR)= -621.77252283 Delta=-1.51D-02
|
|
NORM(A)= 0.10348361D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.5248065D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3362440607
|
|
DE(Corr)= -0.33907776 E(CORR)= -621.77311350 Delta=-5.91D-04
|
|
NORM(A)= 0.10381618D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 6.3481682D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3465189782
|
|
DE(Corr)= -0.34091747 E(CORR)= -621.77495321 Delta=-1.84D-03
|
|
NORM(A)= 0.10428151D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 4.5837285D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3406841328
|
|
DE(Corr)= -0.34306782 E(CORR)= -621.77710356 Delta=-2.15D-03
|
|
NORM(A)= 0.10402662D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.5620779D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3422302566
|
|
DE(Corr)= -0.34191314 E(CORR)= -621.77594889 Delta= 1.15D-03
|
|
NORM(A)= 0.10410312D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.2462310D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3422280325
|
|
DE(Corr)= -0.34222782 E(CORR)= -621.77626356 Delta=-3.15D-04
|
|
NORM(A)= 0.10410462D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 5.6089169D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3422274690
|
|
DE(Corr)= -0.34222930 E(CORR)= -621.77626504 Delta=-1.48D-06
|
|
NORM(A)= 0.10410474D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.8144320D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3422279098
|
|
DE(Corr)= -0.34222766 E(CORR)= -621.77626340 Delta= 1.64D-06
|
|
NORM(A)= 0.10410481D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 7.4092656D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3422278270
|
|
DE(Corr)= -0.34222786 E(CORR)= -621.77626361 Delta=-2.07D-07
|
|
NORM(A)= 0.10410483D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 3.0676797D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3422279251
|
|
DE(Corr)= -0.34222788 E(CORR)= -621.77626363 Delta=-2.04D-08
|
|
NORM(A)= 0.10410481D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 6.7530603D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3422279440
|
|
DE(Corr)= -0.34222793 E(CORR)= -621.77626368 Delta=-5.10D-08
|
|
NORM(A)= 0.10410481D+01
|
|
CI/CC converged in 12 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.75D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.95D-02
|
|
Time for triples= 18.31 seconds.
|
|
T4(CCSD)= -0.28108907D-02
|
|
T5(CCSD)= 0.99609932D-04
|
|
CCSD(T)= -0.62177897496D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 23.3
|
|
(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) (PI) (PI) (SG) (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 -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915
|
|
Alpha occ. eigenvalues -- -7.88915 -2.82790 -1.55071 -1.55014 -1.55014
|
|
Alpha occ. eigenvalues -- -0.93778 -0.36510 -0.34859 -0.34859
|
|
Alpha virt. eigenvalues -- -0.01709 0.03598 0.03598 0.06730 0.10479
|
|
Alpha virt. eigenvalues -- 0.14674 0.14674 0.20528 0.25512 0.25512
|
|
Alpha virt. eigenvalues -- 0.30056 0.30056 0.38592 0.92233 0.92233
|
|
Alpha virt. eigenvalues -- 0.93283 1.08922 1.11106 1.11106 1.15495
|
|
Alpha virt. eigenvalues -- 1.15495 1.36769 2.80547 2.80547 2.84158
|
|
Alpha virt. eigenvalues -- 3.13527 6.29824 6.29824 6.30088 6.30088
|
|
Alpha virt. eigenvalues -- 6.30463
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.69890 -40.50926 -10.42353 -7.88996 -7.88915
|
|
1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000
|
|
2 2S 0.00001 -0.01091 0.00005 -0.00009 0.00000
|
|
3 3S 0.00019 -0.00052 0.00380 0.00058 0.00000
|
|
4 4S -0.00002 0.00026 -0.00024 -0.00029 0.00000
|
|
5 5S 0.00000 0.00028 0.00016 0.00023 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.00019 -0.00009 -0.00003 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00023 -0.00011 0.00470 0.00046 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00003 0.00002 -0.00057 -0.00025 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 0.00001 0.00014 0.00030 0.00013 0.00000
|
|
18 10D 0 0.00014 -0.00008 0.00274 0.00008 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
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 0.00002 0.00001 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 1.00143 0.00000 -0.27914 -0.00047 0.00000
|
|
29 2S -0.00495 -0.00002 1.03726 0.00180 0.00000
|
|
30 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000
|
|
31 4S -0.00079 0.00019 -0.01692 -0.00046 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.99958
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ -0.00001 0.00000 -0.00142 0.99951 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00087
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ -0.00003 -0.00002 -0.00099 0.00106 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00141
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ 0.00016 -0.00004 0.00330 0.00155 0.00000
|
|
41 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -7.88915 -2.82790 -1.55071 -1.55014 -1.55014
|
|
1 1 Na 1S 0.00000 -0.24519 -0.00320 0.00000 0.00000
|
|
2 2S 0.00000 1.02914 0.02393 0.00000 0.00000
|
|
3 3S 0.00000 0.01221 -0.00809 0.00000 0.00000
|
|
4 4S 0.00000 -0.00575 0.00351 0.00000 0.00000
|
|
5 5S 0.00000 0.00176 -0.01166 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99781
|
|
7 6PY 0.00000 0.00000 0.00000 0.99781 0.00000
|
|
8 6PZ 0.00000 -0.00901 0.99803 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00646
|
|
10 7PY -0.00017 0.00000 0.00000 0.00646 0.00000
|
|
11 7PZ 0.00000 -0.00050 0.00420 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00175
|
|
13 8PY -0.00005 0.00000 0.00000 -0.00175 0.00000
|
|
14 8PZ 0.00000 0.00036 -0.00122 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
16 9PY 0.00000 0.00000 0.00000 0.00143 0.00000
|
|
17 9PZ 0.00000 -0.00418 -0.00044 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00012 -0.00394 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00241
|
|
20 10D-1 -0.00022 0.00000 0.00000 -0.00241 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 -0.00019 -0.00218 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00186 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 0.00015 0.00187 0.00000 0.00000
|
|
29 2S 0.00000 -0.00061 -0.00702 0.00000 0.00000
|
|
30 3S 0.00000 0.00064 0.01034 0.00000 0.00000
|
|
31 4S 0.00000 0.00029 0.01363 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
33 5PY 0.99958 0.00000 0.00000 -0.00069 0.00000
|
|
34 5PZ 0.00000 0.00062 0.00452 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00154
|
|
36 6PY 0.00087 0.00000 0.00000 0.00154 0.00000
|
|
37 6PZ 0.00000 -0.00123 -0.01054 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
39 7PY 0.00141 0.00000 0.00000 0.00127 0.00000
|
|
40 7PZ 0.00000 -0.00040 -0.00387 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00098 0.00222 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
43 8D-1 -0.00014 0.00000 0.00000 -0.00109 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O O V
|
|
Eigenvalues -- -0.93778 -0.36510 -0.34859 -0.34859 -0.01709
|
|
1 1 Na 1S 0.00555 -0.01603 0.00000 0.00000 0.01815
|
|
2 2S -0.02930 0.08755 0.00000 0.00000 -0.08426
|
|
3 3S 0.03057 -0.16842 0.00000 0.00000 -0.03979
|
|
4 4S 0.00459 0.05025 0.00000 0.00000 0.90044
|
|
5 5S -0.00001 0.00036 0.00000 0.00000 -0.06215
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02955 0.00000
|
|
7 6PY 0.00000 0.00000 -0.02955 0.00000 0.00000
|
|
8 6PZ -0.05586 0.08383 0.00000 0.00000 0.06156
|
|
9 7PX 0.00000 0.00000 0.00000 0.06880 0.00000
|
|
10 7PY 0.00000 0.00000 0.06880 0.00000 0.00000
|
|
11 7PZ 0.02586 -0.06389 0.00000 0.00000 -0.19372
|
|
12 8PX 0.00000 0.00000 0.00000 0.01970 0.00000
|
|
13 8PY 0.00000 0.00000 0.01970 0.00000 0.00000
|
|
14 8PZ 0.00459 0.03507 0.00000 0.00000 -0.37903
|
|
15 9PX 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
17 9PZ 0.00063 -0.00109 0.00000 0.00000 0.00212
|
|
18 10D 0 0.01259 -0.00789 0.00000 0.00000 0.02163
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05099 0.00000
|
|
20 10D-1 0.00000 0.00000 0.05099 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 0.00094 -0.00206 0.00000 0.00000 -0.00027
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00117 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00117 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 0.08160 0.00620 0.00000 0.00000 -0.00322
|
|
29 2S -0.30569 -0.01742 0.00000 0.00000 0.01039
|
|
30 3S 0.47470 0.04772 0.00000 0.00000 -0.02269
|
|
31 4S 0.57280 0.05530 0.00000 0.00000 -0.02320
|
|
32 5PX 0.00000 0.00000 0.00000 -0.25243 0.00000
|
|
33 5PY 0.00000 0.00000 -0.25243 0.00000 0.00000
|
|
34 5PZ 0.00832 -0.24988 0.00000 0.00000 -0.02876
|
|
35 6PX 0.00000 0.00000 0.00000 0.59932 0.00000
|
|
36 6PY 0.00000 0.00000 0.59932 0.00000 0.00000
|
|
37 6PZ -0.01691 0.58993 0.00000 0.00000 0.06801
|
|
38 7PX 0.00000 0.00000 0.00000 0.50154 0.00000
|
|
39 7PY 0.00000 0.00000 0.50154 0.00000 0.00000
|
|
40 7PZ -0.01454 0.49923 0.00000 0.00000 0.07501
|
|
41 8D 0 0.00750 -0.02047 0.00000 0.00000 -0.00002
|
|
42 8D+1 0.00000 0.00000 0.00000 -0.01585 0.00000
|
|
43 8D-1 0.00000 0.00000 -0.01585 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.03598 0.03598 0.06730 0.10479 0.14674
|
|
1 1 Na 1S 0.00000 0.00000 0.01770 0.03326 0.00000
|
|
2 2S 0.00000 0.00000 -0.09347 -0.18081 0.00000
|
|
3 3S 0.00000 0.00000 0.25766 1.81910 0.00000
|
|
4 4S 0.00000 0.00000 0.16950 -1.78853 0.00000
|
|
5 5S 0.00000 0.00000 -0.00280 0.19177 0.00000
|
|
6 6PX -0.04316 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.04316 0.00000 0.00000 -0.15892
|
|
8 6PZ 0.00000 0.00000 0.02140 0.09157 0.00000
|
|
9 7PX -0.01379 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.01379 0.00000 0.00000 1.33339
|
|
11 7PZ 0.00000 0.00000 -0.59319 -0.50883 0.00000
|
|
12 8PX 1.01334 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 1.01334 0.00000 0.00000 -0.89490
|
|
14 8PZ 0.00000 0.00000 1.18438 0.07952 0.00000
|
|
15 9PX 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00080 0.00000 0.00000 -0.01249
|
|
17 9PZ 0.00000 0.00000 0.00581 0.00498 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.22619 0.16191 0.00000
|
|
19 10D+1 -0.10140 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.10140 0.00000 0.00000 -0.24116
|
|
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 -0.00125 0.00069 0.00000
|
|
24 11D+1 -0.00088 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00088 0.00000 0.00000 -0.00177
|
|
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 -0.01117 0.00350 0.00000
|
|
29 2S 0.00000 0.00000 0.03350 -0.01853 0.00000
|
|
30 3S 0.00000 0.00000 -0.08279 0.01393 0.00000
|
|
31 4S 0.00000 0.00000 -0.04636 0.09453 0.00000
|
|
32 5PX 0.03188 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.03188 0.00000 0.00000 0.01967
|
|
34 5PZ 0.00000 0.00000 -0.01689 -0.01980 0.00000
|
|
35 6PX -0.07100 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 -0.07100 0.00000 0.00000 -0.04666
|
|
37 6PZ 0.00000 0.00000 0.06073 0.03755 0.00000
|
|
38 7PX -0.11752 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 -0.11752 0.00000 0.00000 -0.06507
|
|
40 7PZ 0.00000 0.00000 -0.16223 0.16244 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00280 0.00820 0.00000
|
|
42 8D+1 -0.00302 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 -0.00302 0.00000 0.00000 -0.02019
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.14674 0.20528 0.25512 0.25512 0.30056
|
|
1 1 Na 1S 0.00000 0.02122 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.12073 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.02644 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.74672 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.10523 0.00000 0.00000 0.00000
|
|
6 6PX -0.15892 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.04642
|
|
8 6PZ 0.00000 -0.07943 0.00000 0.00000 0.00000
|
|
9 7PX 1.33339 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.42520
|
|
11 7PZ 0.00000 0.96756 0.00000 0.00000 0.00000
|
|
12 8PX -0.89490 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.08962
|
|
14 8PZ 0.00000 -0.67595 0.00000 0.00000 0.00000
|
|
15 9PX -0.01249 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00189
|
|
17 9PZ 0.00000 -0.00840 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.59412 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.24116 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.08802
|
|
21 10D+2 0.00000 0.00000 0.99788 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.99788 0.00000
|
|
23 11D 0 0.00000 -0.00567 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.00177 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00818
|
|
26 11D+2 0.00000 0.00000 0.00810 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00810 0.00000
|
|
28 2 Cl 1S 0.00000 -0.00639 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.01948 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 -0.04731 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 -0.00685 0.00000 0.00000 0.00000
|
|
32 5PX 0.01967 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.06488
|
|
34 5PZ 0.00000 -0.06205 0.00000 0.00000 0.00000
|
|
35 6PX -0.04666 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.14347
|
|
37 6PZ 0.00000 0.13596 0.00000 0.00000 0.00000
|
|
38 7PX -0.06507 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.46615
|
|
40 7PZ 0.00000 0.26871 0.00000 0.00000 0.00000
|
|
41 8D 0 0.00000 0.01098 0.00000 0.00000 0.00000
|
|
42 8D+1 -0.02019 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05832
|
|
44 8D+2 0.00000 0.00000 0.02823 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.02823 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.30056 0.38592 0.92233 0.92233 0.93283
|
|
1 1 Na 1S 0.00000 0.02184 0.00000 0.00000 -0.00713
|
|
2 2S 0.00000 -0.10476 0.00000 0.00000 0.06925
|
|
3 3S 0.00000 1.33688 0.00000 0.00000 0.45331
|
|
4 4S 0.00000 -0.34050 0.00000 0.00000 -0.33750
|
|
5 5S 0.00000 0.10271 0.00000 0.00000 0.04468
|
|
6 6PX -0.04642 0.00000 -0.00509 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.00509 0.00000
|
|
8 6PZ 0.00000 -0.04533 0.00000 0.00000 0.08291
|
|
9 7PX 0.42520 0.00000 -0.19363 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.19363 0.00000
|
|
11 7PZ 0.00000 1.78429 0.00000 0.00000 0.21242
|
|
12 8PX -0.08962 0.00000 -0.06050 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.06050 0.00000
|
|
14 8PZ 0.00000 -0.47394 0.00000 0.00000 -0.24917
|
|
15 9PX -0.00189 0.00000 0.00580 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00580 0.00000
|
|
17 9PZ 0.00000 -0.02499 0.00000 0.00000 -0.00710
|
|
18 10D 0 0.00000 1.39924 0.00000 0.00000 -0.14418
|
|
19 10D+1 1.08802 0.00000 -0.26344 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.26344 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 0.00462 0.00000 0.00000 -0.00588
|
|
24 11D+1 0.00818 0.00000 0.00017 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00017 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 -0.02137 0.00000 0.00000 -0.03336
|
|
29 2S 0.00000 0.19070 0.00000 0.00000 -0.05905
|
|
30 3S 0.00000 0.02134 0.00000 0.00000 -0.50382
|
|
31 4S 0.00000 -1.74848 0.00000 0.00000 0.52101
|
|
32 5PX 0.06488 0.00000 0.30097 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.30097 0.00000
|
|
34 5PZ 0.00000 -0.03029 0.00000 0.00000 0.29760
|
|
35 6PX -0.14347 0.00000 -1.21486 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 -1.21486 0.00000
|
|
37 6PZ 0.00000 0.02067 0.00000 0.00000 -1.20284
|
|
38 7PX -0.46615 0.00000 1.33576 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 1.33576 0.00000
|
|
40 7PZ 0.00000 0.98944 0.00000 0.00000 1.28219
|
|
41 8D 0 0.00000 -0.01129 0.00000 0.00000 0.13178
|
|
42 8D+1 -0.05832 0.00000 0.23489 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.23489 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.08922 1.11106 1.11106 1.15495 1.15495
|
|
1 1 Na 1S 0.00105 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07011 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.11186 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.16789 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.05925 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.01827 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.01827
|
|
8 6PZ -0.08914 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.23598 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.23598
|
|
11 7PZ 0.04227 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.05324 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.05324
|
|
14 8PZ 0.07069 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00384 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00384
|
|
17 9PZ 0.07740 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.06697 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.31497 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.31497
|
|
21 10D+2 0.00000 -0.08055 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.08055 0.00000 0.00000
|
|
23 11D 0 0.00257 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00231 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00231
|
|
26 11D+2 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
28 2 Cl 1S 0.02646 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.06616 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.42959 0.00000 0.00000 0.00000 0.00000
|
|
31 4S -0.53547 0.00000 0.00000 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.08070 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.08070
|
|
34 5PZ -0.02803 0.00000 0.00000 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.34365 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.34365
|
|
37 6PZ 0.10554 0.00000 0.00000 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 -0.49565 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.49565
|
|
40 7PZ -0.07071 0.00000 0.00000 0.00000 0.00000
|
|
41 8D 0 0.97226 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.98535 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.98535
|
|
44 8D+2 0.00000 1.00097 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 1.00097 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.36769 2.80547 2.80547 2.84158 3.13527
|
|
1 1 Na 1S -0.00935 0.00000 0.00000 -0.00390 0.02903
|
|
2 2S 0.02232 0.00000 0.00000 0.42675 -3.65634
|
|
3 3S -1.31443 0.00000 0.00000 0.24462 -0.66537
|
|
4 4S 0.22547 0.00000 0.00000 -0.11643 0.32868
|
|
5 5S -0.09475 0.00000 0.00000 -0.42535 3.83171
|
|
6 6PX 0.00000 -1.55317 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -1.55317 0.00000 0.00000
|
|
8 6PZ -0.16547 0.00000 0.00000 -1.53047 -0.17730
|
|
9 7PX 0.00000 -0.23952 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.23952 0.00000 0.00000
|
|
11 7PZ -1.54697 0.00000 0.00000 -0.06679 -0.20135
|
|
12 8PX 0.00000 0.11332 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.11332 0.00000 0.00000
|
|
14 8PZ 0.29531 0.00000 0.00000 0.04720 0.03854
|
|
15 9PX 0.00000 1.88119 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 1.88119 0.00000 0.00000
|
|
17 9PZ 0.13464 0.00000 0.00000 1.87057 0.22670
|
|
18 10D 0 -0.85182 0.00000 0.00000 0.05631 -0.13407
|
|
19 10D+1 0.00000 -0.01975 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01975 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 0.00769 0.00000 0.00000 -0.00401 -0.00204
|
|
24 11D+1 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00089 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 -0.13131 0.00000 0.00000 0.01150 -0.00302
|
|
29 2S -0.44574 0.00000 0.00000 0.03883 -0.03320
|
|
30 3S -2.30574 0.00000 0.00000 0.20383 -0.08601
|
|
31 4S 3.74899 0.00000 0.00000 -0.27808 0.31693
|
|
32 5PX 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
34 5PZ -0.10598 0.00000 0.00000 0.02725 0.01519
|
|
35 6PX 0.00000 -0.00206 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 -0.00206 0.00000 0.00000
|
|
37 6PZ 0.50328 0.00000 0.00000 -0.13825 -0.06403
|
|
38 7PX 0.00000 0.03500 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.03500 0.00000 0.00000
|
|
40 7PZ -1.29890 0.00000 0.00000 0.23701 -0.04948
|
|
41 8D 0 0.21758 0.00000 0.00000 -0.06976 -0.01964
|
|
42 8D+1 0.00000 -0.01728 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 -0.01728 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 6.29824 6.29824 6.30088 6.30088 6.30463
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00804
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02280
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01432
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.01243
|
|
6 6PX 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00363
|
|
9 7PX 0.00000 0.00000 -0.00590 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00590 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01386
|
|
12 8PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01053
|
|
15 9PX 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00224 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01051
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.03430
|
|
19 10D+1 0.00000 0.00000 -0.04216 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.04216 0.00000
|
|
21 10D+2 0.00000 -0.03404 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.03404 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.00042
|
|
24 11D+1 0.00000 0.00000 1.00034 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.00034 0.00000
|
|
26 11D+2 0.00000 1.00030 0.00000 0.00000 0.00000
|
|
27 11D-2 1.00030 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00427
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.02516
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.01888
|
|
32 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00537
|
|
35 6PX 0.00000 0.00000 -0.00176 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 -0.00176 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02734
|
|
38 7PX 0.00000 0.00000 0.01647 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.01647 0.00000
|
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.03987
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00567
|
|
42 8D+1 0.00000 0.00000 -0.00567 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 -0.00567 0.00000
|
|
44 8D+2 0.00000 0.00219 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00219 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06559
|
|
2 2S -0.26491 1.06834
|
|
3 3S -0.00062 -0.00327 0.02953
|
|
4 4S 0.00088 -0.00157 -0.00842 0.00259
|
|
5 5S -0.00012 0.00156 0.00005 -0.00003 0.00014
|
|
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 -0.00283 0.02359 -0.02401 0.00751 -0.01162
|
|
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 0.00116 -0.00676 0.01153 -0.00308 -0.00007
|
|
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 -0.00060 0.00327 -0.00575 0.00178 0.00003
|
|
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 0.00119 -0.00443 0.00016 -0.00003 0.00000
|
|
18 10D 0 0.00010 -0.00103 0.00176 -0.00035 0.00004
|
|
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 0.00010 -0.00046 0.00039 -0.00011 0.00002
|
|
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 0.00030 -0.00166 0.00057 0.00074 -0.00006
|
|
29 2S -0.00123 0.00668 -0.00243 -0.00255 0.00024
|
|
30 3S 0.00163 -0.00882 0.00654 0.00460 -0.00010
|
|
31 4S 0.00236 -0.01132 0.00803 0.00546 -0.00015
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00388 -0.02147 0.04288 -0.01279 0.00009
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ -0.00924 0.05063 -0.09980 0.02954 0.00034
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ -0.00802 0.04363 -0.08448 0.02501 0.00023
|
|
41 8D 0 0.00011 -0.00095 0.00367 -0.00099 -0.00003
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99649
|
|
7 6PY 0.00000 0.99649
|
|
8 6PZ 0.00000 0.00000 1.00630
|
|
9 7PX 0.00442 0.00000 0.00000 0.00478
|
|
10 7PY 0.00000 0.00442 0.00000 0.00000 0.00478
|
|
11 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
12 8PX -0.00233 0.00000 0.00000 0.00134 0.00000
|
|
13 8PY 0.00000 -0.00233 0.00000 0.00000 0.00134
|
|
14 8PZ 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
15 9PX 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00143 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00530 0.00000 0.00000
|
|
19 10D+1 -0.00392 0.00000 0.00000 0.00349 0.00000
|
|
20 10D-1 0.00000 -0.00392 0.00000 0.00000 0.00349
|
|
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 -0.00240 0.00000 0.00000
|
|
24 11D+1 -0.00190 0.00000 0.00000 0.00007 0.00000
|
|
25 11D-1 0.00000 -0.00190 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 -0.00215 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00852 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01221 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.01376 0.00000 0.00000
|
|
32 5PX 0.00677 0.00000 0.00000 -0.01754 0.00000
|
|
33 5PY 0.00000 0.00677 0.00000 0.00000 -0.01754
|
|
34 5PZ 0.00000 0.00000 -0.01695 0.00000 0.00000
|
|
35 6PX -0.01618 0.00000 0.00000 0.04125 0.00000
|
|
36 6PY 0.00000 -0.01618 0.00000 0.00000 0.04125
|
|
37 6PZ 0.00000 0.00000 0.03989 0.00000 0.00000
|
|
38 7PX -0.01355 0.00000 0.00000 0.03452 0.00000
|
|
39 7PY 0.00000 -0.01355 0.00000 0.00000 0.03452
|
|
40 7PZ 0.00000 0.00000 0.03880 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
42 8D+1 -0.00062 0.00000 0.00000 -0.00110 0.00000
|
|
43 8D-1 0.00000 -0.00062 0.00000 0.00000 -0.00110
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00479
|
|
12 8PX 0.00000 0.00039
|
|
13 8PY 0.00000 0.00000 0.00039
|
|
14 8PZ -0.00213 0.00000 0.00000 0.00125
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00009 0.00000 0.00000 -0.00004 0.00000
|
|
18 10D 0 0.00083 0.00000 0.00000 -0.00022 0.00000
|
|
19 10D+1 0.00000 0.00101 0.00000 0.00000 -0.00001
|
|
20 10D-1 0.00000 0.00000 0.00101 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 0.00015 0.00000 0.00000 -0.00007 0.00000
|
|
24 11D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00003 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 0.00064 0.00000 0.00000 0.00072 0.00000
|
|
29 2S -0.00195 0.00000 0.00000 -0.00260 0.00000
|
|
30 3S 0.00945 0.00000 0.00000 0.00382 0.00000
|
|
31 4S 0.01126 0.00000 0.00000 0.00456 0.00000
|
|
32 5PX 0.00000 -0.00502 0.00000 0.00000 0.00003
|
|
33 5PY 0.00000 0.00000 -0.00502 0.00000 0.00000
|
|
34 5PZ 0.01665 0.00000 0.00000 -0.00898 0.00000
|
|
35 6PX 0.00000 0.01180 0.00000 0.00000 -0.00009
|
|
36 6PY 0.00000 0.00000 0.01180 0.00000 0.00000
|
|
37 6PZ -0.03817 0.00000 0.00000 0.02062 0.00000
|
|
38 7PX 0.00000 0.00988 0.00000 0.00000 -0.00008
|
|
39 7PY 0.00000 0.00000 0.00988 0.00000 0.00000
|
|
40 7PZ -0.03227 0.00000 0.00000 0.01744 0.00000
|
|
41 8D 0 0.00151 0.00000 0.00000 -0.00069 0.00000
|
|
42 8D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00002
|
|
18 10D 0 0.00000 0.00002 0.00024
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00261
|
|
20 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00261
|
|
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 0.00004 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
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 -0.00003 0.00035 0.00000 0.00000
|
|
29 2S 0.00000 0.00014 -0.00085 0.00000 0.00000
|
|
30 3S 0.00000 0.00025 0.00566 0.00000 0.00000
|
|
31 4S 0.00000 0.00029 0.00668 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.01309 0.00000
|
|
33 5PY 0.00003 0.00000 0.00000 0.00000 -0.01309
|
|
34 5PZ 0.00000 0.00040 0.00214 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.03055 0.00000
|
|
36 6PY -0.00009 0.00000 0.00000 0.00000 0.03055
|
|
37 6PZ 0.00000 -0.00064 -0.00483 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.02557 0.00000
|
|
39 7PY -0.00008 0.00000 0.00000 0.00000 0.02557
|
|
40 7PZ 0.00000 -0.00055 -0.00410 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00002 0.00025 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00081
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 0.00001
|
|
24 11D+1 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 0.00006 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
34 5PZ 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
37 6PZ 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
40 7PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 1.08749
|
|
29 2S 0.00000 0.00000 -0.31956 1.16973
|
|
30 3S 0.00000 0.00000 0.02949 -0.10710 0.22913
|
|
31 4S 0.00000 0.00000 0.05104 -0.19371 0.27405
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00000 0.00000 -0.00094 0.00211 -0.00808
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00250 -0.00605 0.01998
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ 0.00000 0.00000 0.00114 -0.00079 0.01700
|
|
41 8D 0 0.00000 0.00000 0.00052 -0.00211 0.00260
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.33163
|
|
32 5PX 0.00000 1.06288
|
|
33 5PY 0.00000 0.00000 1.06288
|
|
34 5PZ -0.00943 0.00000 0.00000 1.06155
|
|
35 6PX 0.00000 -0.15041 0.00000 0.00000 0.35919
|
|
36 6PY 0.00000 0.00000 -0.15041 0.00000 0.00000
|
|
37 6PZ 0.02281 0.00000 0.00000 -0.14654 0.00000
|
|
38 7PX 0.00000 -0.12519 0.00000 0.00000 0.30059
|
|
39 7PY 0.00000 0.00000 -0.12519 0.00000 0.00000
|
|
40 7PZ 0.01917 0.00000 0.00000 -0.12334 0.00000
|
|
41 8D 0 0.00320 0.00000 0.00000 0.00501 0.00000
|
|
42 8D+1 0.00000 0.00387 0.00000 0.00000 -0.00950
|
|
43 8D-1 0.00000 0.00000 0.00387 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 6PY 0.35919
|
|
37 6PZ 0.00000 0.34842
|
|
38 7PX 0.00000 0.00000 0.25155
|
|
39 7PY 0.30059 0.00000 0.00000 0.25155
|
|
40 7PZ 0.00000 0.29480 0.00000 0.00000 0.24947
|
|
41 8D 0 0.00000 -0.01223 0.00000 0.00000 -0.01034
|
|
42 8D+1 0.00000 0.00000 -0.00795 0.00000 0.00000
|
|
43 8D-1 -0.00950 0.00000 0.00000 -0.00795 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D 0 0.00048
|
|
42 8D+1 0.00000 0.00025
|
|
43 8D-1 0.00000 0.00000 0.00025
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06559
|
|
2 2S -0.26491 1.06834
|
|
3 3S -0.00062 -0.00327 0.02953
|
|
4 4S 0.00088 -0.00157 -0.00842 0.00259
|
|
5 5S -0.00012 0.00156 0.00005 -0.00003 0.00014
|
|
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 -0.00283 0.02359 -0.02401 0.00751 -0.01162
|
|
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 0.00116 -0.00676 0.01153 -0.00308 -0.00007
|
|
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 -0.00060 0.00327 -0.00575 0.00178 0.00003
|
|
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 0.00119 -0.00443 0.00016 -0.00003 0.00000
|
|
18 10D 0 0.00010 -0.00103 0.00176 -0.00035 0.00004
|
|
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 0.00010 -0.00046 0.00039 -0.00011 0.00002
|
|
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 0.00030 -0.00166 0.00057 0.00074 -0.00006
|
|
29 2S -0.00123 0.00668 -0.00243 -0.00255 0.00024
|
|
30 3S 0.00163 -0.00882 0.00654 0.00460 -0.00010
|
|
31 4S 0.00236 -0.01132 0.00803 0.00546 -0.00015
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00388 -0.02147 0.04288 -0.01279 0.00009
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ -0.00924 0.05063 -0.09980 0.02954 0.00034
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ -0.00802 0.04363 -0.08448 0.02501 0.00023
|
|
41 8D 0 0.00011 -0.00095 0.00367 -0.00099 -0.00003
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99649
|
|
7 6PY 0.00000 0.99649
|
|
8 6PZ 0.00000 0.00000 1.00630
|
|
9 7PX 0.00442 0.00000 0.00000 0.00478
|
|
10 7PY 0.00000 0.00442 0.00000 0.00000 0.00478
|
|
11 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
12 8PX -0.00233 0.00000 0.00000 0.00134 0.00000
|
|
13 8PY 0.00000 -0.00233 0.00000 0.00000 0.00134
|
|
14 8PZ 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
15 9PX 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00143 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00530 0.00000 0.00000
|
|
19 10D+1 -0.00392 0.00000 0.00000 0.00349 0.00000
|
|
20 10D-1 0.00000 -0.00392 0.00000 0.00000 0.00349
|
|
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 -0.00240 0.00000 0.00000
|
|
24 11D+1 -0.00190 0.00000 0.00000 0.00007 0.00000
|
|
25 11D-1 0.00000 -0.00190 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 -0.00215 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00852 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01221 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.01376 0.00000 0.00000
|
|
32 5PX 0.00677 0.00000 0.00000 -0.01754 0.00000
|
|
33 5PY 0.00000 0.00677 0.00000 0.00000 -0.01754
|
|
34 5PZ 0.00000 0.00000 -0.01695 0.00000 0.00000
|
|
35 6PX -0.01618 0.00000 0.00000 0.04125 0.00000
|
|
36 6PY 0.00000 -0.01618 0.00000 0.00000 0.04125
|
|
37 6PZ 0.00000 0.00000 0.03989 0.00000 0.00000
|
|
38 7PX -0.01355 0.00000 0.00000 0.03452 0.00000
|
|
39 7PY 0.00000 -0.01355 0.00000 0.00000 0.03452
|
|
40 7PZ 0.00000 0.00000 0.03880 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
42 8D+1 -0.00062 0.00000 0.00000 -0.00110 0.00000
|
|
43 8D-1 0.00000 -0.00062 0.00000 0.00000 -0.00110
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00479
|
|
12 8PX 0.00000 0.00039
|
|
13 8PY 0.00000 0.00000 0.00039
|
|
14 8PZ -0.00213 0.00000 0.00000 0.00125
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00009 0.00000 0.00000 -0.00004 0.00000
|
|
18 10D 0 0.00083 0.00000 0.00000 -0.00022 0.00000
|
|
19 10D+1 0.00000 0.00101 0.00000 0.00000 -0.00001
|
|
20 10D-1 0.00000 0.00000 0.00101 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 0.00015 0.00000 0.00000 -0.00007 0.00000
|
|
24 11D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00003 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 0.00064 0.00000 0.00000 0.00072 0.00000
|
|
29 2S -0.00195 0.00000 0.00000 -0.00260 0.00000
|
|
30 3S 0.00945 0.00000 0.00000 0.00382 0.00000
|
|
31 4S 0.01126 0.00000 0.00000 0.00456 0.00000
|
|
32 5PX 0.00000 -0.00502 0.00000 0.00000 0.00003
|
|
33 5PY 0.00000 0.00000 -0.00502 0.00000 0.00000
|
|
34 5PZ 0.01665 0.00000 0.00000 -0.00898 0.00000
|
|
35 6PX 0.00000 0.01180 0.00000 0.00000 -0.00009
|
|
36 6PY 0.00000 0.00000 0.01180 0.00000 0.00000
|
|
37 6PZ -0.03817 0.00000 0.00000 0.02062 0.00000
|
|
38 7PX 0.00000 0.00988 0.00000 0.00000 -0.00008
|
|
39 7PY 0.00000 0.00000 0.00988 0.00000 0.00000
|
|
40 7PZ -0.03227 0.00000 0.00000 0.01744 0.00000
|
|
41 8D 0 0.00151 0.00000 0.00000 -0.00069 0.00000
|
|
42 8D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00002
|
|
18 10D 0 0.00000 0.00002 0.00024
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00261
|
|
20 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00261
|
|
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 0.00004 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
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 -0.00003 0.00035 0.00000 0.00000
|
|
29 2S 0.00000 0.00014 -0.00085 0.00000 0.00000
|
|
30 3S 0.00000 0.00025 0.00566 0.00000 0.00000
|
|
31 4S 0.00000 0.00029 0.00668 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.01309 0.00000
|
|
33 5PY 0.00003 0.00000 0.00000 0.00000 -0.01309
|
|
34 5PZ 0.00000 0.00040 0.00214 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.03055 0.00000
|
|
36 6PY -0.00009 0.00000 0.00000 0.00000 0.03055
|
|
37 6PZ 0.00000 -0.00064 -0.00483 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.02557 0.00000
|
|
39 7PY -0.00008 0.00000 0.00000 0.00000 0.02557
|
|
40 7PZ 0.00000 -0.00055 -0.00410 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00002 0.00025 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00081
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 0.00001
|
|
24 11D+1 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 0.00006 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
34 5PZ 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
37 6PZ 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
40 7PZ 0.00000 0.00000 -0.00103 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 1.08749
|
|
29 2S 0.00000 0.00000 -0.31956 1.16973
|
|
30 3S 0.00000 0.00000 0.02949 -0.10710 0.22913
|
|
31 4S 0.00000 0.00000 0.05104 -0.19371 0.27405
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00000 0.00000 -0.00094 0.00211 -0.00808
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00250 -0.00605 0.01998
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ 0.00000 0.00000 0.00114 -0.00079 0.01700
|
|
41 8D 0 0.00000 0.00000 0.00052 -0.00211 0.00260
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.33163
|
|
32 5PX 0.00000 1.06288
|
|
33 5PY 0.00000 0.00000 1.06288
|
|
34 5PZ -0.00943 0.00000 0.00000 1.06155
|
|
35 6PX 0.00000 -0.15041 0.00000 0.00000 0.35919
|
|
36 6PY 0.00000 0.00000 -0.15041 0.00000 0.00000
|
|
37 6PZ 0.02281 0.00000 0.00000 -0.14654 0.00000
|
|
38 7PX 0.00000 -0.12519 0.00000 0.00000 0.30059
|
|
39 7PY 0.00000 0.00000 -0.12519 0.00000 0.00000
|
|
40 7PZ 0.01917 0.00000 0.00000 -0.12334 0.00000
|
|
41 8D 0 0.00320 0.00000 0.00000 0.00501 0.00000
|
|
42 8D+1 0.00000 0.00387 0.00000 0.00000 -0.00950
|
|
43 8D-1 0.00000 0.00000 0.00387 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 6PY 0.35919
|
|
37 6PZ 0.00000 0.34842
|
|
38 7PX 0.00000 0.00000 0.25155
|
|
39 7PY 0.30059 0.00000 0.00000 0.25155
|
|
40 7PZ 0.00000 0.29480 0.00000 0.00000 0.24947
|
|
41 8D 0 0.00000 -0.01223 0.00000 0.00000 -0.01034
|
|
42 8D+1 0.00000 0.00000 -0.00795 0.00000 0.00000
|
|
43 8D-1 -0.00950 0.00000 0.00000 -0.00795 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D 0 0.00048
|
|
42 8D+1 0.00000 0.00025
|
|
43 8D-1 0.00000 0.00000 0.00025
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.13117
|
|
2 2S -0.13138 2.13667
|
|
3 3S 0.00000 -0.00109 0.05906
|
|
4 4S 0.00004 -0.00053 -0.01478 0.00518
|
|
5 5S -0.00005 0.00301 0.00002 -0.00001 0.00028
|
|
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 0.00001 0.00001 0.00000
|
|
29 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000
|
|
30 3S 0.00000 -0.00004 0.00243 0.00160 0.00000
|
|
31 4S 0.00001 -0.00064 0.00534 0.00351 -0.00001
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00000 0.00000 -0.00085 0.00010 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ 0.00000 -0.00057 0.01957 -0.00239 -0.00001
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ 0.00020 -0.01025 0.05421 -0.00804 -0.00007
|
|
41 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99299
|
|
7 6PY 0.00000 1.99299
|
|
8 6PZ 0.00000 0.00000 2.01260
|
|
9 7PX 0.00137 0.00000 0.00000 0.00955
|
|
10 7PY 0.00000 0.00137 0.00000 0.00000 0.00955
|
|
11 7PZ 0.00000 0.00000 -0.00081 0.00000 0.00000
|
|
12 8PX -0.00021 0.00000 0.00000 0.00181 0.00000
|
|
13 8PY 0.00000 -0.00021 0.00000 0.00000 0.00181
|
|
14 8PZ 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
15 9PX 0.00241 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00241 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00089 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 -0.00022 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
34 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
35 6PX -0.00007 0.00000 0.00000 0.00734 0.00000
|
|
36 6PY 0.00000 -0.00007 0.00000 0.00000 0.00734
|
|
37 6PZ 0.00000 0.00000 -0.00149 0.00000 0.00000
|
|
38 7PX -0.00075 0.00000 0.00000 0.02129 0.00000
|
|
39 7PY 0.00000 -0.00075 0.00000 0.00000 0.02129
|
|
40 7PZ 0.00000 0.00000 -0.00876 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00001 0.00000 0.00000 0.00013 0.00000
|
|
43 8D-1 0.00000 0.00001 0.00000 0.00000 0.00013
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00958
|
|
12 8PX 0.00000 0.00078
|
|
13 8PY 0.00000 0.00000 0.00078
|
|
14 8PZ -0.00286 0.00000 0.00000 0.00251
|
|
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 0.00004 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 0.00002 0.00000 0.00000 0.00001 0.00000
|
|
29 2S -0.00035 0.00000 0.00000 -0.00027 0.00000
|
|
30 3S 0.00628 0.00000 0.00000 0.00158 0.00000
|
|
31 4S 0.01174 0.00000 0.00000 0.00329 0.00000
|
|
32 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
34 5PZ -0.00045 0.00000 0.00000 -0.00002 0.00000
|
|
35 6PX 0.00000 0.00129 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
37 6PZ 0.00902 0.00000 0.00000 0.00048 0.00000
|
|
38 7PX 0.00000 0.00436 0.00000 0.00000 -0.00001
|
|
39 7PY 0.00000 0.00000 0.00436 0.00000 0.00000
|
|
40 7PZ 0.01701 0.00000 0.00000 0.00212 0.00000
|
|
41 8D 0 0.00004 0.00000 0.00000 0.00001 0.00000
|
|
42 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00004
|
|
18 10D 0 0.00000 0.00000 0.00049
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00521
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00521
|
|
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 0.00001 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00450 0.00000 0.00000
|
|
31 4S 0.00000 0.00003 0.00668 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
34 5PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.01153 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.01153
|
|
37 6PZ 0.00000 0.00002 0.00136 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.02447 0.00000
|
|
39 7PY -0.00001 0.00000 0.00000 0.00000 0.02447
|
|
40 7PZ 0.00000 0.00017 0.00095 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 0.00002
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00001
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
40 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-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 2.17498
|
|
29 2S 0.00000 0.00000 -0.17656 2.33947
|
|
30 3S 0.00000 0.00000 -0.00310 -0.03546 0.45826
|
|
31 4S 0.00000 0.00000 0.00473 -0.11916 0.46237
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.66326
|
|
32 5PX 0.00000 2.12576
|
|
33 5PY 0.00000 0.00000 2.12576
|
|
34 5PZ 0.00000 0.00000 0.00000 2.12311
|
|
35 6PX 0.00000 -0.10234 0.00000 0.00000 0.71838
|
|
36 6PY 0.00000 0.00000 -0.10234 0.00000 0.00000
|
|
37 6PZ 0.00000 0.00000 0.00000 -0.09970 0.00000
|
|
38 7PX 0.00000 -0.02242 0.00000 0.00000 0.37235
|
|
39 7PY 0.00000 0.00000 -0.02242 0.00000 0.00000
|
|
40 7PZ 0.00000 0.00000 0.00000 -0.02209 0.00000
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 6PY 0.71838
|
|
37 6PZ 0.00000 0.69684
|
|
38 7PX 0.00000 0.00000 0.50309
|
|
39 7PY 0.37235 0.00000 0.00000 0.50309
|
|
40 7PZ 0.00000 0.36518 0.00000 0.00000 0.49894
|
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D 0 0.00096
|
|
42 8D+1 0.00000 0.00050
|
|
43 8D-1 0.00000 0.00000 0.00050
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 0.99999 0.99999 0.00000
|
|
2 2S 1.99517 0.99759 0.99759 0.00000
|
|
3 3S 0.12392 0.06196 0.06196 0.00000
|
|
4 4S -0.01555 -0.00778 -0.00778 0.00000
|
|
5 5S 0.00316 0.00158 0.00158 0.00000
|
|
6 6PX 1.99574 0.99787 0.99787 0.00000
|
|
7 6PY 1.99574 0.99787 0.99787 0.00000
|
|
8 6PZ 1.99943 0.99972 0.99972 0.00000
|
|
9 7PX 0.04117 0.02058 0.02058 0.00000
|
|
10 7PY 0.04117 0.02058 0.02058 0.00000
|
|
11 7PZ 0.04925 0.02462 0.02462 0.00000
|
|
12 8PX 0.00799 0.00399 0.00399 0.00000
|
|
13 8PY 0.00799 0.00399 0.00399 0.00000
|
|
14 8PZ 0.00697 0.00348 0.00348 0.00000
|
|
15 9PX 0.00241 0.00120 0.00120 0.00000
|
|
16 9PY 0.00241 0.00120 0.00120 0.00000
|
|
17 9PZ -0.00059 -0.00030 -0.00030 0.00000
|
|
18 10D 0 0.01371 0.00685 0.00685 0.00000
|
|
19 10D+1 0.04086 0.02043 0.02043 0.00000
|
|
20 10D-1 0.04086 0.02043 0.02043 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 0.00005 0.00003 0.00003 0.00000
|
|
24 11D+1 0.00002 0.00001 0.00001 0.00000
|
|
25 11D-1 0.00002 0.00001 0.00001 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 1.00005 1.00005 0.00000
|
|
29 2S 2.00703 1.00351 1.00351 0.00000
|
|
30 3S 0.89821 0.44910 0.44910 0.00000
|
|
31 4S 1.04001 0.52001 0.52001 0.00000
|
|
32 5PX 2.00010 1.00005 1.00005 0.00000
|
|
33 5PY 2.00010 1.00005 1.00005 0.00000
|
|
34 5PZ 2.00003 1.00001 1.00001 0.00000
|
|
35 6PX 1.00848 0.50424 0.50424 0.00000
|
|
36 6PY 1.00848 0.50424 0.50424 0.00000
|
|
37 6PZ 0.98832 0.49416 0.49416 0.00000
|
|
38 7PX 0.90240 0.45120 0.45120 0.00000
|
|
39 7PY 0.90240 0.45120 0.45120 0.00000
|
|
40 7PZ 0.88959 0.44480 0.44480 0.00000
|
|
41 8D 0 0.00121 0.00060 0.00060 0.00000
|
|
42 8D+1 0.00084 0.00042 0.00042 0.00000
|
|
43 8D-1 0.00084 0.00042 0.00042 0.00000
|
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.097830 0.254039
|
|
2 Cl 0.254039 17.394092
|
|
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 0.648131 0.000000
|
|
2 Cl -0.648131 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 0.648131 0.000000
|
|
2 Cl -0.648131 0.000000
|
|
Electronic spatial extent (au): <R**2>= 169.3810
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -9.2924 Tot= 9.2924
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.1352 YY= -19.1352 ZZ= -10.7724
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.7876 YY= -2.7876 ZZ= 5.5752
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -41.7820 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -8.6885 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -8.6885 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.3850 YYYY= -24.3850 ZZZZ= -112.8629 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.1283 XXZZ= -25.8331 YYZZ= -25.8331
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.191699366092D+01 E-N=-1.570560005690D+03 KE= 6.214157881881D+02
|
|
Symmetry A1 KE= 5.071826173663D+02
|
|
Symmetry A2 KE= 1.039772238554D-51
|
|
Symmetry B1 KE= 5.711658541092D+01
|
|
Symmetry B2 KE= 5.711658541092D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.698899 137.133829
|
|
2 O -40.509260 56.273564
|
|
3 O -10.423530 21.783173
|
|
4 O -7.889960 20.641683
|
|
5 O -7.889154 20.644313
|
|
6 O -7.889154 20.644313
|
|
7 O -2.827901 6.837101
|
|
8 O -1.550714 5.882681
|
|
9 O -1.550143 5.884211
|
|
10 O -1.550143 5.884211
|
|
11 O -0.937780 2.954040
|
|
12 O -0.365101 2.085237
|
|
13 O -0.348591 2.029769
|
|
14 O -0.348591 2.029769
|
|
15 V -0.017088 0.154991
|
|
16 V 0.035975 0.102297
|
|
17 V 0.035975 0.102297
|
|
18 V 0.067303 0.193502
|
|
19 V 0.104785 0.374401
|
|
20 V 0.146737 0.391928
|
|
21 V 0.146737 0.391928
|
|
22 V 0.205278 0.514757
|
|
23 V 0.255124 0.342641
|
|
24 V 0.255124 0.342641
|
|
25 V 0.300564 0.532274
|
|
26 V 0.300564 0.532274
|
|
27 V 0.385920 0.880143
|
|
28 V 0.922328 3.295448
|
|
29 V 0.922328 3.295448
|
|
30 V 0.932835 3.481611
|
|
31 V 1.089218 2.214260
|
|
32 V 1.111065 2.103724
|
|
33 V 1.111065 2.103724
|
|
34 V 1.154948 2.251961
|
|
35 V 1.154948 2.251961
|
|
36 V 1.367688 4.304943
|
|
37 V 2.805468 9.515483
|
|
38 V 2.805468 9.515483
|
|
39 V 2.841583 9.460911
|
|
40 V 3.135266 9.129397
|
|
41 V 6.298239 10.326945
|
|
42 V 6.298239 10.326945
|
|
43 V 6.300876 10.327654
|
|
44 V 6.300876 10.327654
|
|
45 V 6.304629 10.330868
|
|
Total kinetic energy from orbitals= 6.214157881881D+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 Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360764
|
|
2\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4340357\MP2=-621.760231
|
|
2\MP3=-621.775452\PUHF=-621.4340357\PMP2-0=-621.7602312\MP4SDQ=-621.77
|
|
61561\CCSD=-621.7762637\CCSD(T)=-621.778975\RMSD=1.363e-09\PG=C*V [C*(
|
|
Na1Cl1)]\\@
|
|
|
|
|
|
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY
|
|
COMPREHEND THE SITUATION.
|
|
Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds.
|
|
File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:35:01 2019.
|