3472 lines
221 KiB
Plaintext
3472 lines
221 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=S2.inp
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Output=S2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193310.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193311.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 05:11:05 2019, MaxMem= 0 cpu: 0.1
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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 = 3
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S
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S 1 R
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Variables:
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R 1.91216
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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= 32 32
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AtmWgt= 31.9720718 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 16.0000000 16.0000000
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Leave Link 101 at Wed Mar 27 05:11:05 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 16 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.912155
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---------------------------------------------------------------------
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Stoichiometry S2(3)
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Framework group D*H[C*(S.S)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.956078
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2 16 0 0.000000 0.000000 -0.956078
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
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Leave Link 202 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 120 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
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0.7767000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862
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0.1322000000D+00 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862
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0.8688000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862
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0.1098000000D+00 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862
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0.2690000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862
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0.8190000000D+00 0.1000000000D+01
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Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.806724995862
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0.5570000000D+00 0.1000000000D+01
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Atom S2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.806724995862
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.806724995862
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.806724995862
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.806724995862
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0.7767000000D+00 0.1000000000D+01
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Atom S2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.806724995862
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0.1322000000D+00 0.1000000000D+01
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Atom S2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.806724995862
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.806724995862
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.806724995862
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0.8688000000D+00 0.1000000000D+01
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Atom S2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.806724995862
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0.1098000000D+00 0.1000000000D+01
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Atom S2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.806724995862
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0.2690000000D+00 0.1000000000D+01
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Atom S2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.806724995862
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0.8190000000D+00 0.1000000000D+01
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Atom S2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.806724995862
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0.5570000000D+00 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 15 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 15 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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68 basis functions, 188 primitive gaussians, 78 cartesian basis functions
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17 alpha electrons 15 beta electrons
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nuclear repulsion energy 70.8464211727 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 68 RedAO= T EigKep= 4.78D-03 NBF= 15 3 8 8 3 15 8 8
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NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
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Leave Link 302 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 05:11:06 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -794.268732028776
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG)
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(PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG)
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(PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
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(DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG)
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(PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU)
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(PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG)
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(PIG) (SGU) (SGG) (SGU)
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The electronic state of the initial guess is 3-SGG.
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Leave Link 401 at Wed Mar 27 05:11:06 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4806336.
|
|
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
|
|
LenX= 32790873 LenY= 32784348
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -795.048729572570
|
|
DIIS: error= 8.01D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -795.048729572570 IErMin= 1 ErrMin= 8.01D-02
|
|
ErrMax= 8.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01
|
|
IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.264 Goal= None Shift= 0.000
|
|
GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.82D-03 MaxDP=6.32D-02 OVMax= 2.82D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -795.064468818851 Delta-E= -0.015739246280 Rises=F Damp=T
|
|
DIIS: error= 3.95D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -795.064468818851 IErMin= 2 ErrMin= 3.95D-02
|
|
ErrMax= 3.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 1.79D-01
|
|
IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01
|
|
Coeff-Com: -0.978D+00 0.198D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.592D+00 0.159D+01
|
|
Gap= 0.252 Goal= None Shift= 0.000
|
|
RMSDP=1.42D-03 MaxDP=3.06D-02 DE=-1.57D-02 OVMax= 5.81D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -795.080922821826 Delta-E= -0.016454002976 Rises=F Damp=F
|
|
DIIS: error= 1.17D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -795.080922821826 IErMin= 3 ErrMin= 1.17D-03
|
|
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.42D-02
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
|
|
Coeff-Com: 0.150D+00-0.314D+00 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.148D+00-0.310D+00 0.116D+01
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=2.47D-04 MaxDP=4.72D-03 DE=-1.65D-02 OVMax= 4.18D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -795.081002535220 Delta-E= -0.000079713393 Rises=F Damp=F
|
|
DIIS: error= 2.99D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -795.081002535220 IErMin= 4 ErrMin= 2.99D-04
|
|
ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 6.31D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
|
|
Coeff-Com: 0.545D-01-0.111D+00 0.108D+00 0.949D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.544D-01-0.111D+00 0.108D+00 0.949D+00
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-05 MaxDP=5.90D-04 DE=-7.97D-05 OVMax= 7.67D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -795.081006396458 Delta-E= -0.000003861238 Rises=F Damp=F
|
|
DIIS: error= 7.37D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -795.081006396458 IErMin= 5 ErrMin= 7.37D-05
|
|
ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.75D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01
|
|
Coeff: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=1.34D-05 MaxDP=2.63D-04 DE=-3.86D-06 OVMax= 2.53D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -795.081006690105 Delta-E= -0.000000293647 Rises=F Damp=F
|
|
DIIS: error= 1.38D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -795.081006690105 IErMin= 6 ErrMin= 1.38D-05
|
|
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.70D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00
|
|
Coeff: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-06 MaxDP=2.59D-05 DE=-2.94D-07 OVMax= 4.97D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -795.081006696564 Delta-E= -0.000000006459 Rises=F Damp=F
|
|
DIIS: error= 2.83D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -795.081006696564 IErMin= 7 ErrMin= 2.83D-06
|
|
ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.30D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01
|
|
Coeff-Com: 0.947D+00
|
|
Coeff: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01
|
|
Coeff: 0.947D+00
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=2.50D-07 MaxDP=2.45D-06 DE=-6.46D-09 OVMax= 6.88D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -795.081006696908 Delta-E= -0.000000000344 Rises=F Damp=F
|
|
DIIS: error= 8.25D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -795.081006696908 IErMin= 8 ErrMin= 8.25D-07
|
|
ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.97D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01
|
|
Coeff-Com: 0.896D-01 0.983D+00
|
|
Coeff: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01
|
|
Coeff: 0.896D-01 0.983D+00
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-07 MaxDP=1.68D-06 DE=-3.44D-10 OVMax= 3.31D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -795.081006696943 Delta-E= -0.000000000035 Rises=F Damp=F
|
|
DIIS: error= 1.56D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -795.081006696943 IErMin= 9 ErrMin= 1.56D-07
|
|
ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.79D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01
|
|
Coeff-Com: -0.581D-01-0.279D+00 0.132D+01
|
|
Coeff: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01
|
|
Coeff: -0.581D-01-0.279D+00 0.132D+01
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=2.27D-08 MaxDP=2.78D-07 DE=-3.47D-11 OVMax= 8.22D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -795.081006696943 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.08D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -795.081006696943 IErMin=10 ErrMin= 2.08D-08
|
|
ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.22D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03
|
|
Coeff-Com: 0.102D-01 0.394D-01-0.281D+00 0.123D+01
|
|
Coeff: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03
|
|
Coeff: 0.102D-01 0.394D-01-0.281D+00 0.123D+01
|
|
Gap= 0.254 Goal= None Shift= 0.000
|
|
RMSDP=3.66D-09 MaxDP=7.14D-08 DE=-3.41D-13 OVMax= 6.58D-08
|
|
|
|
SCF Done: E(ROHF) = -795.081006697 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.37D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.949579243516D+02 PE=-2.034969732855D+03 EE= 3.740843806337D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.89D-04
|
|
Largest core mixing into a valence orbital is 1.83D-04
|
|
Largest valence mixing into a core orbital is 5.16D-04
|
|
Largest core mixing into a valence orbital is 2.19D-04
|
|
Range of M.O.s used for correlation: 11 68
|
|
NBasis= 68 NAE= 17 NBE= 15 NFC= 10 NFV= 0
|
|
NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53
|
|
Singles contribution to E2= -0.7837719318D-02
|
|
Leave Link 801 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33219109
|
|
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
|
|
LTotAB= 84920 MaxLAS= 703598 LenRXY= 0
|
|
NonZer= 242402 LenScr= 720896 LnRSAI= 703598
|
|
LnScr1= 1572864 LExtra= 0 Total= 3161019
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 33219109
|
|
LASXX= 58091 LTotXX= 58091 LenRXX= 106323
|
|
LTotAB= 48232 MaxLAS= 502570 LenRXY= 0
|
|
NonZer= 164414 LenScr= 720896 LnRSAI= 502570
|
|
LnScr1= 1441792 LExtra= 0 Total= 2771581
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.2052158168D-01 E2= -0.4666706655D-01
|
|
alpha-beta T2 = 0.1079767852D+00 E2= -0.2410567343D+00
|
|
beta-beta T2 = 0.2766360015D-01 E2= -0.4239737681D-01
|
|
ANorm= 0.1078687816D+01
|
|
E2 = -0.3379588970D+00 EUMP2 = -0.79541896559390D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.79508100670D+03 E(PMP2)= -0.79541896559D+03
|
|
Leave Link 804 at Wed Mar 27 05:11:09 2019, MaxMem= 33554432 cpu: 1.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 10 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= 0.32291702D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.4483936D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3245422418
|
|
E3= -0.18558703D-01 EROMP3= -0.79543752430D+03
|
|
E4(SDQ)= 0.13712599D-02 ROMP4(SDQ)= -0.79543615304D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32396686 E(Corr)= -795.40497356
|
|
NORM(A)= 0.10712759D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.8165160D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3345426879
|
|
DE(Corr)= -0.34267801 E(CORR)= -795.42368470 Delta=-1.87D-02
|
|
NORM(A)= 0.10746964D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.5311860D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3438299339
|
|
DE(Corr)= -0.34828176 E(CORR)= -795.42928845 Delta=-5.60D-03
|
|
NORM(A)= 0.10795200D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7927167D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3523362389
|
|
DE(Corr)= -0.34971124 E(CORR)= -795.43071793 Delta=-1.43D-03
|
|
NORM(A)= 0.10845107D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.6394742D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3537235794
|
|
DE(Corr)= -0.35334152 E(CORR)= -795.43434822 Delta=-3.63D-03
|
|
NORM(A)= 0.10854840D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.1531595D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3539409499
|
|
DE(Corr)= -0.35385265 E(CORR)= -795.43485935 Delta=-5.11D-04
|
|
NORM(A)= 0.10856421D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.4815794D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3539320013
|
|
DE(Corr)= -0.35393238 E(CORR)= -795.43493908 Delta=-7.97D-05
|
|
NORM(A)= 0.10856418D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.3388394D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3539339114
|
|
DE(Corr)= -0.35393382 E(CORR)= -795.43494052 Delta=-1.44D-06
|
|
NORM(A)= 0.10856425D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.0319773D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3539332220
|
|
DE(Corr)= -0.35393313 E(CORR)= -795.43493983 Delta= 6.91D-07
|
|
NORM(A)= 0.10856423D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.6995207D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3539334471
|
|
DE(Corr)= -0.35393349 E(CORR)= -795.43494019 Delta=-3.60D-07
|
|
NORM(A)= 0.10856424D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.3827797D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3539333944
|
|
DE(Corr)= -0.35393338 E(CORR)= -795.43494007 Delta= 1.15D-07
|
|
NORM(A)= 0.10856424D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7562277D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3539334109
|
|
DE(Corr)= -0.35393341 E(CORR)= -795.43494011 Delta=-3.43D-08
|
|
NORM(A)= 0.10856424D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.43D-08 Conv= 1.00D-07 ErrA1= 1.76D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.36D-02
|
|
Time for triples= 98.16 seconds.
|
|
T4(CCSD)= -0.20185328D-01
|
|
T5(CCSD)= -0.76999001D-04
|
|
CCSD(T)= -0.79545520243D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 05:19:43 2019, MaxMem= 33554432 cpu: 106.8
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG)
|
|
(PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG)
|
|
(PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
|
|
(DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG)
|
|
(PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU)
|
|
(PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIG) (PIG)
|
|
(SGG) (SGU) (SGG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555
|
|
Alpha occ. eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695
|
|
Alpha occ. eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835
|
|
Alpha occ. eigenvalues -- -0.36840 -0.36840
|
|
Alpha virt. eigenvalues -- 0.12191 0.31817 0.36390 0.36390 0.37639
|
|
Alpha virt. eigenvalues -- 0.42762 0.42762 0.42848 0.44413 0.44413
|
|
Alpha virt. eigenvalues -- 0.44815 0.44815 0.57382 0.57382 0.72494
|
|
Alpha virt. eigenvalues -- 0.81490 0.83774 0.83774 1.13566 1.60893
|
|
Alpha virt. eigenvalues -- 1.63750 1.63750 1.70379 1.70379 1.76659
|
|
Alpha virt. eigenvalues -- 1.76659 1.81139 1.81139 1.84040 1.84040
|
|
Alpha virt. eigenvalues -- 1.90269 1.90269 1.90561 1.93720 1.93720
|
|
Alpha virt. eigenvalues -- 2.01166 2.01166 2.14383 2.19576 2.19576
|
|
Alpha virt. eigenvalues -- 2.19905 2.19905 2.20751 2.20751 2.28117
|
|
Alpha virt. eigenvalues -- 2.81621 2.81621 2.86583 3.16028 3.69811
|
|
Alpha virt. eigenvalues -- 4.95324
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555
|
|
1 1 S 1S 0.70657 0.70657 -0.19577 -0.19583 -0.00099
|
|
2 2S 0.00225 0.00227 0.69777 0.69758 0.00408
|
|
3 3S 0.00018 0.00025 -0.00539 -0.00643 -0.00066
|
|
4 4S -0.00044 -0.00049 0.04870 0.04919 -0.00087
|
|
5 5S -0.00005 0.00001 0.00144 0.00149 0.00030
|
|
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 -0.00005 -0.00006 -0.00271 -0.00270 0.68629
|
|
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 -0.00002 -0.00014 0.00007 0.00134 -0.00355
|
|
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 0.00004 0.00007 -0.00098 -0.00102 0.04443
|
|
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 -0.00001 -0.00015 -0.00021 0.00119
|
|
18 10D 0 0.00000 0.00006 0.00000 -0.00058 0.00030
|
|
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 0.00001 0.00029 0.00009 -0.00084
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.00002 -0.00003 0.00009 -0.00010
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.70657 -0.70657 -0.19577 0.19583 -0.00099
|
|
36 2S 0.00225 -0.00227 0.69777 -0.69758 0.00408
|
|
37 3S 0.00018 -0.00025 -0.00539 0.00643 -0.00066
|
|
38 4S -0.00044 0.00049 0.04870 -0.04919 -0.00087
|
|
39 5S -0.00005 -0.00001 0.00144 -0.00149 0.00030
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00005 -0.00006 0.00271 -0.00270 -0.68629
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00002 -0.00014 -0.00007 0.00134 0.00355
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ -0.00004 0.00007 0.00098 -0.00102 -0.04443
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00001 -0.00001 0.00015 -0.00021 -0.00119
|
|
52 10D 0 0.00000 -0.00006 0.00000 0.00058 0.00030
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00001 0.00029 -0.00009 -0.00084
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00002 0.00003 0.00009 0.00010
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
|
Eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695
|
|
1 1 S 1S -0.00085 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00389 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00032 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.00166 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00570 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.68686 0.00000 0.68685 0.00000
|
|
7 6PY 0.00000 0.00000 0.68686 0.00000 0.68685
|
|
8 6PZ 0.68649 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00361 0.00000 -0.00409 0.00000
|
|
10 7PY 0.00000 0.00000 -0.00361 0.00000 -0.00409
|
|
11 7PZ -0.00751 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.04331 0.00000 0.04347 0.00000
|
|
13 8PY 0.00000 0.00000 0.04331 0.00000 0.04347
|
|
14 8PZ 0.04479 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00111 0.00000 0.00142 0.00000
|
|
16 9PY 0.00000 0.00000 0.00111 0.00000 0.00142
|
|
17 9PZ -0.00138 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00266 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00009 0.00000 0.00060 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00009 0.00000 0.00060
|
|
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 -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.00042 0.00000 -0.00036 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00042 0.00000 -0.00036
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00012 0.00000 -0.00016 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00012 0.00000 -0.00016
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00085 0.00000 0.00000 0.00000 0.00000
|
|
36 2S -0.00389 0.00000 0.00000 0.00000 0.00000
|
|
37 3S -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
39 5S -0.00570 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.68686 0.00000 -0.68685 0.00000
|
|
41 6PY 0.00000 0.00000 0.68686 0.00000 -0.68685
|
|
42 6PZ 0.68649 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 -0.00361 0.00000 0.00409 0.00000
|
|
44 7PY 0.00000 0.00000 -0.00361 0.00000 0.00409
|
|
45 7PZ -0.00751 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.04331 0.00000 -0.04347 0.00000
|
|
47 8PY 0.00000 0.00000 0.04331 0.00000 -0.04347
|
|
48 8PZ 0.04479 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00111 0.00000 -0.00142 0.00000
|
|
50 9PY 0.00000 0.00000 0.00111 0.00000 -0.00142
|
|
51 9PZ -0.00138 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 -0.00266 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 -0.00009 0.00000 0.00060 0.00000
|
|
54 10D-1 0.00000 0.00000 -0.00009 0.00000 0.00060
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00042 0.00000 -0.00036 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00042 0.00000 -0.00036
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00012 0.00000 0.00016 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00012 0.00000 0.00016
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835
|
|
1 1 S 1S 0.05276 0.05620 0.01676 0.00000 0.00000
|
|
2 2S -0.19612 -0.21325 -0.07366 0.00000 0.00000
|
|
3 3S 0.39575 0.43569 0.12130 0.00000 0.00000
|
|
4 4S 0.04370 0.06127 0.02818 0.00000 0.00000
|
|
5 5S 0.18770 0.30475 0.21144 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.16429 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.16429
|
|
8 6PZ 0.05951 -0.04988 -0.17744 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.36744 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.36744
|
|
11 7PZ -0.10529 0.10300 0.37949 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.14423 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.14423
|
|
14 8PZ -0.04322 0.04397 0.15477 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.21093 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.21093
|
|
17 9PZ -0.01474 0.03165 0.16167 0.00000 0.00000
|
|
18 10D 0 0.02254 -0.01173 -0.03810 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.04154 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.04154
|
|
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 0.02633 -0.01071 -0.03721 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02713 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02713
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.01064 0.00195 0.01067 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.01383 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.01383
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.05276 -0.05620 0.01676 0.00000 0.00000
|
|
36 2S -0.19612 0.21325 -0.07366 0.00000 0.00000
|
|
37 3S 0.39575 -0.43569 0.12130 0.00000 0.00000
|
|
38 4S 0.04370 -0.06127 0.02818 0.00000 0.00000
|
|
39 5S 0.18770 -0.30475 0.21144 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.16429 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.16429
|
|
42 6PZ -0.05951 -0.04988 0.17744 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.36744 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.36744
|
|
45 7PZ 0.10529 0.10300 -0.37949 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.14423 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.14423
|
|
48 8PZ 0.04322 0.04397 -0.15477 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.21093 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.21093
|
|
51 9PZ 0.01474 0.03165 -0.16167 0.00000 0.00000
|
|
52 10D 0 0.02254 0.01173 -0.03810 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.04154 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.04154
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.02633 0.01071 -0.03721 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.02713 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.02713
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.01064 0.00195 -0.01067 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.01383 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.01383
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- -0.36840 -0.36840 0.12191 0.31817 0.36390
|
|
1 1 S 1S 0.00000 0.00000 0.02231 0.01373 0.00000
|
|
2 2S 0.00000 0.00000 -0.12799 0.05593 0.00000
|
|
3 3S 0.00000 0.00000 0.10057 0.32567 0.00000
|
|
4 4S 0.00000 0.00000 0.00326 0.00017 0.00000
|
|
5 5S 0.00000 0.00000 1.43918 -0.16271 0.00000
|
|
6 6PX -0.18195 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.18195 0.00000 0.00000 0.05300
|
|
8 6PZ 0.00000 0.00000 0.11193 0.03414 0.00000
|
|
9 7PX 0.42279 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.42279 0.00000 0.00000 -0.55615
|
|
11 7PZ 0.00000 0.00000 -0.33238 -0.46787 0.00000
|
|
12 8PX 0.17107 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.17107 0.00000 0.00000 0.00352
|
|
14 8PZ 0.00000 0.00000 -0.09317 0.00595 0.00000
|
|
15 9PX 0.33876 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.33876 0.00000 0.00000 0.68715
|
|
17 9PZ 0.00000 0.00000 -1.35904 0.79348 0.00000
|
|
18 10D 0 0.00000 0.00000 0.08353 0.20747 0.00000
|
|
19 10D+1 0.02581 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.02581 0.00000 0.00000 0.33474
|
|
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 -0.07063 0.11405 0.00000
|
|
24 11D+1 0.02114 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.02114 0.00000 0.00000 0.08114
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.01994 0.00399 0.00000
|
|
29 12F+1 -0.00633 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00633 0.00000 0.00000 -0.01229
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 -0.02231 0.01373 0.00000
|
|
36 2S 0.00000 0.00000 0.12799 0.05593 0.00000
|
|
37 3S 0.00000 0.00000 -0.10057 0.32567 0.00000
|
|
38 4S 0.00000 0.00000 -0.00326 0.00017 0.00000
|
|
39 5S 0.00000 0.00000 -1.43918 -0.16271 0.00000
|
|
40 6PX 0.18195 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.18195 0.00000 0.00000 0.05300
|
|
42 6PZ 0.00000 0.00000 0.11193 -0.03414 0.00000
|
|
43 7PX -0.42279 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 -0.42279 0.00000 0.00000 -0.55615
|
|
45 7PZ 0.00000 0.00000 -0.33238 0.46787 0.00000
|
|
46 8PX -0.17107 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 -0.17107 0.00000 0.00000 0.00352
|
|
48 8PZ 0.00000 0.00000 -0.09317 -0.00595 0.00000
|
|
49 9PX -0.33876 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 -0.33876 0.00000 0.00000 0.68715
|
|
51 9PZ 0.00000 0.00000 -1.35904 -0.79348 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.08353 0.20747 0.00000
|
|
53 10D+1 0.02581 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.02581 0.00000 0.00000 -0.33474
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.07063 0.11405 0.00000
|
|
58 11D+1 0.02114 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.02114 0.00000 0.00000 -0.08114
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.01994 -0.00399 0.00000
|
|
63 12F+1 0.00633 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00633 0.00000 0.00000 -0.01229
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGU)--V (SGG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.36390 0.37639 0.42762 0.42762 0.42848
|
|
1 1 S 1S 0.00000 0.00096 -0.05143 0.00000 0.00000
|
|
2 2S 0.00000 -0.03146 -0.07518 0.00000 0.00000
|
|
3 3S 0.00000 -0.06557 -0.97049 0.00000 0.00000
|
|
4 4S 0.00000 -0.09291 -0.02046 0.00000 0.00000
|
|
5 5S 0.00000 2.02711 1.14090 0.00000 0.00000
|
|
6 6PX 0.05300 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.15495 0.04694 0.00000 0.00000
|
|
9 7PX -0.55615 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.32627 -0.48118 0.00000 0.00000
|
|
12 8PX 0.00352 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.17774 -0.00552 0.00000 0.00000
|
|
15 9PX 0.68715 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.90305 0.61395 0.00000 0.00000
|
|
18 10D 0 0.00000 0.66877 -0.20112 0.00000 0.00000
|
|
19 10D+1 0.33474 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 0.59719 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.59719
|
|
23 11D 0 0.00000 0.00538 -0.00467 0.00000 0.00000
|
|
24 11D+1 0.08114 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 0.09120 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.09120
|
|
28 12F 0 0.00000 -0.07477 0.01978 0.00000 0.00000
|
|
29 12F+1 -0.01229 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 -0.02029 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.02029
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 -0.00096 -0.05143 0.00000 0.00000
|
|
36 2S 0.00000 0.03146 -0.07518 0.00000 0.00000
|
|
37 3S 0.00000 0.06557 -0.97049 0.00000 0.00000
|
|
38 4S 0.00000 0.09291 -0.02046 0.00000 0.00000
|
|
39 5S 0.00000 -2.02711 1.14090 0.00000 0.00000
|
|
40 6PX 0.05300 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 -0.15495 -0.04694 0.00000 0.00000
|
|
43 7PX -0.55615 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.32627 0.48118 0.00000 0.00000
|
|
46 8PX 0.00352 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.17774 0.00552 0.00000 0.00000
|
|
49 9PX 0.68715 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 -1.90305 -0.61395 0.00000 0.00000
|
|
52 10D 0 0.00000 -0.66877 -0.20112 0.00000 0.00000
|
|
53 10D+1 -0.33474 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.59719 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.59719
|
|
57 11D 0 0.00000 -0.00538 -0.00467 0.00000 0.00000
|
|
58 11D+1 -0.08114 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.09120 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.09120
|
|
62 12F 0 0.00000 -0.07477 -0.01978 0.00000 0.00000
|
|
63 12F+1 -0.01229 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.02029 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.02029
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTU)--
|
|
Eigenvalues -- 0.44413 0.44413 0.44815 0.44815 0.57382
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.09545 0.00000 0.00000 -0.08642 0.00000
|
|
7 6PY 0.00000 0.09545 -0.08642 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.84118 0.00000 0.00000 0.62818 0.00000
|
|
10 7PY 0.00000 -0.84118 0.62818 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.02726 0.00000 0.00000 0.03858 0.00000
|
|
13 8PY 0.00000 -0.02726 0.03858 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 1.35303 0.00000 0.00000 -0.47870 0.00000
|
|
16 9PY 0.00000 1.35303 -0.47870 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 -0.03950 0.00000 0.00000 0.40284 0.00000
|
|
20 10D-1 0.00000 -0.03950 0.40284 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.69018
|
|
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 0.03005 0.00000 0.00000 0.10362 0.00000
|
|
25 11D-1 0.00000 0.03005 0.10362 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.11617
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.02161 0.00000 0.00000 0.00510 0.00000
|
|
30 12F-1 0.00000 0.02161 0.00510 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.01763
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX -0.09545 0.00000 0.00000 -0.08642 0.00000
|
|
41 6PY 0.00000 -0.09545 -0.08642 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.84118 0.00000 0.00000 0.62818 0.00000
|
|
44 7PY 0.00000 0.84118 0.62818 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.02726 0.00000 0.00000 0.03858 0.00000
|
|
47 8PY 0.00000 0.02726 0.03858 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX -1.35303 0.00000 0.00000 -0.47870 0.00000
|
|
50 9PY 0.00000 -1.35303 -0.47870 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 -0.03950 0.00000 0.00000 -0.40284 0.00000
|
|
54 10D-1 0.00000 -0.03950 -0.40284 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.69018
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.03005 0.00000 0.00000 -0.10362 0.00000
|
|
59 11D-1 0.00000 0.03005 -0.10362 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.11617
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 -0.02161 0.00000 0.00000 0.00510 0.00000
|
|
64 12F-1 0.00000 -0.02161 0.00510 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.01763
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.57382 0.72494 0.81490 0.83774 0.83774
|
|
1 1 S 1S 0.00000 -0.07109 0.04149 0.00000 0.00000
|
|
2 2S 0.00000 -0.16449 0.11005 0.00000 0.00000
|
|
3 3S 0.00000 -1.52428 0.90551 0.00000 0.00000
|
|
4 4S 0.00000 -0.20635 0.05032 0.00000 0.00000
|
|
5 5S 0.00000 3.83201 -0.53940 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.02657
|
|
7 6PY 0.00000 0.00000 0.00000 0.02657 0.00000
|
|
8 6PZ 0.00000 -0.07773 0.01256 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00666
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00666 0.00000
|
|
11 7PZ 0.00000 -0.07199 -0.69797 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.03789
|
|
13 8PY 0.00000 0.00000 0.00000 -0.03789 0.00000
|
|
14 8PZ 0.00000 0.14833 0.04643 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.61420
|
|
16 9PY 0.00000 0.00000 0.00000 -0.61420 0.00000
|
|
17 9PZ 0.00000 -1.70226 0.75167 0.00000 0.00000
|
|
18 10D 0 0.00000 0.13095 -0.60508 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.98471
|
|
20 10D-1 0.00000 0.00000 0.00000 0.98471 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.69018 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.04357 -0.16325 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.12947
|
|
25 11D-1 0.00000 0.00000 0.00000 0.12947 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.11617 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.11202 -0.02417 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.03053
|
|
30 12F-1 0.00000 0.00000 0.00000 0.03053 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.01763 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.07109 0.04149 0.00000 0.00000
|
|
36 2S 0.00000 0.16449 0.11005 0.00000 0.00000
|
|
37 3S 0.00000 1.52428 0.90551 0.00000 0.00000
|
|
38 4S 0.00000 0.20635 0.05032 0.00000 0.00000
|
|
39 5S 0.00000 -3.83201 -0.53940 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.02657
|
|
41 6PY 0.00000 0.00000 0.00000 -0.02657 0.00000
|
|
42 6PZ 0.00000 -0.07773 -0.01256 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00666
|
|
44 7PY 0.00000 0.00000 0.00000 0.00666 0.00000
|
|
45 7PZ 0.00000 -0.07199 0.69797 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.03789
|
|
47 8PY 0.00000 0.00000 0.00000 0.03789 0.00000
|
|
48 8PZ 0.00000 0.14833 -0.04643 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.61420
|
|
50 9PY 0.00000 0.00000 0.00000 0.61420 0.00000
|
|
51 9PZ 0.00000 -1.70226 -0.75167 0.00000 0.00000
|
|
52 10D 0 0.00000 -0.13095 -0.60508 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.98471
|
|
54 10D-1 0.00000 0.00000 0.00000 0.98471 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 -0.69018 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.04357 -0.16325 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.12947
|
|
59 11D-1 0.00000 0.00000 0.00000 0.12947 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 -0.11617 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.11202 0.02417 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.03053
|
|
64 12F-1 0.00000 0.00000 0.00000 -0.03053 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.01763 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (SGG)--V (PIU)--V (PIU)--V (DLTG)--
|
|
Eigenvalues -- 1.13566 1.60893 1.63750 1.63750 1.70379
|
|
1 1 S 1S -0.02656 0.00074 0.00000 0.00000 0.00000
|
|
2 2S -0.20686 0.01667 0.00000 0.00000 0.00000
|
|
3 3S -0.90311 0.06220 0.00000 0.00000 0.00000
|
|
4 4S -0.30064 0.03845 0.00000 0.00000 0.00000
|
|
5 5S 5.51582 -0.00117 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03538 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03538 0.00000 0.00000
|
|
8 6PZ 0.11151 0.03484 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.00881 0.00000
|
|
10 7PY 0.00000 0.00000 -0.00881 0.00000 0.00000
|
|
11 7PZ -1.56938 0.12693 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.07180 0.00000
|
|
13 8PY 0.00000 0.00000 0.07180 0.00000 0.00000
|
|
14 8PZ -0.02378 -0.15590 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.05043 0.00000
|
|
16 9PY 0.00000 0.00000 -0.05043 0.00000 0.00000
|
|
17 9PZ -2.47881 0.00389 0.00000 0.00000 0.00000
|
|
18 10D 0 1.79840 -0.56927 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.44950 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.44950 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.07747
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.02825 0.60350 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.56139 0.00000
|
|
25 11D-1 0.00000 0.00000 0.56139 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.26273
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.08453 -0.40482 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.46898 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.46898 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.62140
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.02656 0.00074 0.00000 0.00000 0.00000
|
|
36 2S 0.20686 0.01667 0.00000 0.00000 0.00000
|
|
37 3S 0.90311 0.06220 0.00000 0.00000 0.00000
|
|
38 4S 0.30064 0.03845 0.00000 0.00000 0.00000
|
|
39 5S -5.51582 -0.00117 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.03538 0.00000
|
|
41 6PY 0.00000 0.00000 -0.03538 0.00000 0.00000
|
|
42 6PZ 0.11151 -0.03484 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 -0.00881 0.00000
|
|
44 7PY 0.00000 0.00000 -0.00881 0.00000 0.00000
|
|
45 7PZ -1.56938 -0.12693 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.07180 0.00000
|
|
47 8PY 0.00000 0.00000 0.07180 0.00000 0.00000
|
|
48 8PZ -0.02378 0.15590 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 -0.05043 0.00000
|
|
50 9PY 0.00000 0.00000 -0.05043 0.00000 0.00000
|
|
51 9PZ -2.47881 -0.00389 0.00000 0.00000 0.00000
|
|
52 10D 0 -1.79840 -0.56927 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.44950 0.00000
|
|
54 10D-1 0.00000 0.00000 0.44950 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.07747
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.02825 0.60350 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 -0.56139 0.00000
|
|
59 11D-1 0.00000 0.00000 -0.56139 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.26273
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.08453 0.40482 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 -0.46898 0.00000
|
|
64 12F-1 0.00000 0.00000 -0.46898 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.62140
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(DLTG)-- (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.70379 1.76659 1.76659 1.81139 1.81139
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.54607 0.00000 -0.64846 0.00000
|
|
22 10D-2 -0.07747 0.00000 -0.54607 0.00000 -0.64846
|
|
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 0.82781 0.00000 0.86127 0.00000
|
|
27 11D-2 0.26273 0.00000 0.82781 0.00000 0.86127
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 -0.22041 0.00000 -0.14691 0.00000
|
|
32 12F-2 0.62140 0.00000 -0.22041 0.00000 -0.14691
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 -0.54607 0.00000 0.64846 0.00000
|
|
56 10D-2 -0.07747 0.00000 -0.54607 0.00000 0.64846
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.82781 0.00000 -0.86127 0.00000
|
|
61 11D-2 0.26273 0.00000 0.82781 0.00000 -0.86127
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.22041 0.00000 -0.14691 0.00000
|
|
66 12F-2 -0.62140 0.00000 0.22041 0.00000 -0.14691
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PHIU)-- (PHIU)-- (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 1.84040 1.84040 1.90269 1.90269 1.90561
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.08020
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.34361
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.67811
|
|
6 6PX 0.00000 0.00000 -0.03891 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03891 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00232
|
|
9 7PX 0.00000 0.00000 -0.16151 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.16151 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.99890
|
|
12 8PX 0.00000 0.00000 0.12155 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.12155 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.07742
|
|
15 9PX 0.00000 0.00000 -0.33767 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.33767 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.31642
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.47856
|
|
19 10D+1 0.00000 0.00000 0.98910 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.98910 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 -0.85170
|
|
24 11D+1 0.00000 0.00000 -0.90106 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.90106 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.36666
|
|
29 12F+1 0.00000 0.00000 0.07109 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.07109 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.69797 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.69797 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.08020
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00692
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.34361
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 -2.67811
|
|
40 6PX 0.00000 0.00000 0.03891 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.03891 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00232
|
|
43 7PX 0.00000 0.00000 0.16151 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.16151 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.99890
|
|
46 8PX 0.00000 0.00000 -0.12155 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 -0.12155 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.07742
|
|
49 9PX 0.00000 0.00000 0.33767 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.33767 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -1.31642
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -1.47856
|
|
53 10D+1 0.00000 0.00000 0.98910 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.98910 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.85170
|
|
58 11D+1 0.00000 0.00000 -0.90106 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 -0.90106 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.36666
|
|
63 12F+1 0.00000 0.00000 -0.07109 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 -0.07109 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.69797 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.69797 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PHIG)-- (PHIG)-- (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 1.93720 1.93720 2.01166 2.01166 2.14383
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.01412
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02012
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.32800
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.12344
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.10542
|
|
6 6PX 0.00000 0.00000 0.00000 0.06682 0.00000
|
|
7 6PY 0.00000 0.00000 0.06682 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.35158
|
|
9 7PX 0.00000 0.00000 0.00000 0.00850 0.00000
|
|
10 7PY 0.00000 0.00000 0.00850 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.25847
|
|
12 8PX 0.00000 0.00000 0.00000 -0.16241 0.00000
|
|
13 8PY 0.00000 0.00000 -0.16241 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.99660
|
|
15 9PX 0.00000 0.00000 0.00000 -0.01752 0.00000
|
|
16 9PY 0.00000 0.00000 -0.01752 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.75177
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.64596
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.38578 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.38578 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 -0.53218
|
|
24 11D+1 0.00000 0.00000 0.00000 0.69210 0.00000
|
|
25 11D-1 0.00000 0.00000 0.69210 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.33725
|
|
29 12F+1 0.00000 0.00000 0.00000 0.42139 0.00000
|
|
30 12F-1 0.00000 0.00000 0.42139 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.71661 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.71661 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.01412
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.02012
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.32800
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.12344
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.10542
|
|
40 6PX 0.00000 0.00000 0.00000 0.06682 0.00000
|
|
41 6PY 0.00000 0.00000 0.06682 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.35158
|
|
43 7PX 0.00000 0.00000 0.00000 0.00850 0.00000
|
|
44 7PY 0.00000 0.00000 0.00850 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -1.25847
|
|
46 8PX 0.00000 0.00000 0.00000 -0.16241 0.00000
|
|
47 8PY 0.00000 0.00000 -0.16241 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.99660
|
|
49 9PX 0.00000 0.00000 0.00000 -0.01752 0.00000
|
|
50 9PY 0.00000 0.00000 -0.01752 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.75177
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.64596
|
|
53 10D+1 0.00000 0.00000 0.00000 0.38578 0.00000
|
|
54 10D-1 0.00000 0.00000 0.38578 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.53218
|
|
58 11D+1 0.00000 0.00000 0.00000 -0.69210 0.00000
|
|
59 11D-1 0.00000 0.00000 -0.69210 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.33725
|
|
63 12F+1 0.00000 0.00000 0.00000 0.42139 0.00000
|
|
64 12F-1 0.00000 0.00000 0.42139 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 -0.71661 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 -0.71661 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (PIG)--V
|
|
Eigenvalues -- 2.19576 2.19576 2.19905 2.19905 2.20751
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.45305 0.00000 0.00000 0.00000 -0.40521
|
|
7 6PY 0.00000 0.45305 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 1.32989 0.00000 0.00000 0.00000 -1.15911
|
|
10 7PY 0.00000 1.32989 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -1.32623 0.00000 0.00000 0.00000 1.17852
|
|
13 8PY 0.00000 -1.32623 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.44302 0.00000 0.00000 0.00000 0.72283
|
|
16 9PY 0.00000 -0.44302 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 0.07830 0.00000 0.00000 0.00000 -0.36716
|
|
20 10D-1 0.00000 0.07830 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.30732 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.30732 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.06111 0.00000 0.00000 0.00000 0.15977
|
|
25 11D-1 0.00000 -0.06111 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.22307 0.00000
|
|
27 11D-2 0.00000 0.00000 0.22307 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 -0.12080 0.00000 0.00000 0.00000 0.38106
|
|
30 12F-1 0.00000 -0.12080 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.77149 0.00000
|
|
32 12F-2 0.00000 0.00000 0.77149 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.45305 0.00000 0.00000 0.00000 0.40521
|
|
41 6PY 0.00000 0.45305 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 1.32989 0.00000 0.00000 0.00000 1.15911
|
|
44 7PY 0.00000 1.32989 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX -1.32623 0.00000 0.00000 0.00000 -1.17852
|
|
47 8PY 0.00000 -1.32623 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX -0.44302 0.00000 0.00000 0.00000 -0.72283
|
|
50 9PY 0.00000 -0.44302 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 -0.07830 0.00000 0.00000 0.00000 -0.36716
|
|
54 10D-1 0.00000 -0.07830 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.30732 0.00000
|
|
56 10D-2 0.00000 0.00000 0.30732 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.06111 0.00000 0.00000 0.00000 0.15977
|
|
59 11D-1 0.00000 0.06111 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 -0.22307 0.00000
|
|
61 11D-2 0.00000 0.00000 -0.22307 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 -0.12080 0.00000 0.00000 0.00000 -0.38106
|
|
64 12F-1 0.00000 -0.12080 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.77149 0.00000
|
|
66 12F-2 0.00000 0.00000 0.77149 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 2.20751 2.28117 2.81621 2.81621 2.86583
|
|
1 1 S 1S 0.00000 -0.01116 0.00000 0.00000 -0.02471
|
|
2 2S 0.00000 0.09085 0.00000 0.00000 0.07853
|
|
3 3S 0.00000 -0.07596 0.00000 0.00000 -0.39888
|
|
4 4S 0.00000 -0.15853 0.00000 0.00000 -0.28870
|
|
5 5S 0.00000 0.15344 0.00000 0.00000 0.27768
|
|
6 6PX 0.00000 0.00000 0.00000 0.22500 0.00000
|
|
7 6PY -0.40521 0.00000 0.22500 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.25350 0.00000 0.00000 -0.31298
|
|
9 7PX 0.00000 0.00000 0.00000 1.06048 0.00000
|
|
10 7PY -1.15911 0.00000 1.06048 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.49408 0.00000 0.00000 -0.48009
|
|
12 8PX 0.00000 0.00000 0.00000 -0.76451 0.00000
|
|
13 8PY 1.17852 0.00000 -0.76451 0.00000 0.00000
|
|
14 8PZ 0.00000 0.69683 0.00000 0.00000 0.96923
|
|
15 9PX 0.00000 0.00000 0.00000 0.06693 0.00000
|
|
16 9PY 0.72283 0.00000 0.06693 0.00000 0.00000
|
|
17 9PZ 0.00000 0.08059 0.00000 0.00000 -0.08882
|
|
18 10D 0 0.00000 0.07392 0.00000 0.00000 0.64037
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.95087 0.00000
|
|
20 10D-1 -0.36716 0.00000 -0.95087 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 -0.31515 0.00000 0.00000 -0.58903
|
|
24 11D+1 0.00000 0.00000 0.00000 0.17150 0.00000
|
|
25 11D-1 0.15977 0.00000 0.17150 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.68032 0.00000 0.00000 -0.50759
|
|
29 12F+1 0.00000 0.00000 0.00000 0.96067 0.00000
|
|
30 12F-1 0.38106 0.00000 0.96067 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.01116 0.00000 0.00000 -0.02471
|
|
36 2S 0.00000 -0.09085 0.00000 0.00000 0.07853
|
|
37 3S 0.00000 0.07596 0.00000 0.00000 -0.39888
|
|
38 4S 0.00000 0.15853 0.00000 0.00000 -0.28870
|
|
39 5S 0.00000 -0.15344 0.00000 0.00000 0.27768
|
|
40 6PX 0.00000 0.00000 0.00000 -0.22500 0.00000
|
|
41 6PY 0.40521 0.00000 -0.22500 0.00000 0.00000
|
|
42 6PZ 0.00000 -0.25350 0.00000 0.00000 0.31298
|
|
43 7PX 0.00000 0.00000 0.00000 -1.06048 0.00000
|
|
44 7PY 1.15911 0.00000 -1.06048 0.00000 0.00000
|
|
45 7PZ 0.00000 -0.49408 0.00000 0.00000 0.48009
|
|
46 8PX 0.00000 0.00000 0.00000 0.76451 0.00000
|
|
47 8PY -1.17852 0.00000 0.76451 0.00000 0.00000
|
|
48 8PZ 0.00000 0.69683 0.00000 0.00000 -0.96923
|
|
49 9PX 0.00000 0.00000 0.00000 -0.06693 0.00000
|
|
50 9PY -0.72283 0.00000 -0.06693 0.00000 0.00000
|
|
51 9PZ 0.00000 0.08059 0.00000 0.00000 0.08882
|
|
52 10D 0 0.00000 -0.07392 0.00000 0.00000 0.64037
|
|
53 10D+1 0.00000 0.00000 0.00000 -0.95087 0.00000
|
|
54 10D-1 -0.36716 0.00000 -0.95087 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.31515 0.00000 0.00000 -0.58903
|
|
58 11D+1 0.00000 0.00000 0.00000 0.17150 0.00000
|
|
59 11D-1 0.15977 0.00000 0.17150 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.68032 0.00000 0.00000 0.50759
|
|
63 12F+1 0.00000 0.00000 0.00000 -0.96067 0.00000
|
|
64 12F-1 -0.38106 0.00000 -0.96067 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
(SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 3.16028 3.69811 4.95324
|
|
1 1 S 1S 0.00027 0.00968 0.03285
|
|
2 2S -0.82651 1.85203 1.97092
|
|
3 3S -1.26465 2.71963 3.19262
|
|
4 4S 0.58281 -2.58559 -3.07276
|
|
5 5S 6.19547 -1.07176 0.61909
|
|
6 6PX 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000
|
|
8 6PZ -0.45458 0.02081 -0.25751
|
|
9 7PX 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000
|
|
11 7PZ -3.99277 -0.07507 -2.84357
|
|
12 8PX 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 1.67537 -0.09803 1.06133
|
|
15 9PX 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000
|
|
17 9PZ -2.16164 0.20775 -0.24089
|
|
18 10D 0 2.23554 -0.35354 1.34139
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000
|
|
23 11D 0 0.04225 0.17174 0.21495
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.82657 0.15223 -0.70470
|
|
29 12F+1 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000
|
|
35 2 S 1S -0.00027 0.00968 -0.03285
|
|
36 2S 0.82651 1.85203 -1.97092
|
|
37 3S 1.26465 2.71963 -3.19262
|
|
38 4S -0.58281 -2.58559 3.07276
|
|
39 5S -6.19547 -1.07176 -0.61909
|
|
40 6PX 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000
|
|
42 6PZ -0.45458 -0.02081 -0.25751
|
|
43 7PX 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000
|
|
45 7PZ -3.99277 0.07507 -2.84357
|
|
46 8PX 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000
|
|
48 8PZ 1.67537 0.09803 1.06133
|
|
49 9PX 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000
|
|
51 9PZ -2.16164 -0.20775 -0.24089
|
|
52 10D 0 -2.23554 -0.35354 -1.34139
|
|
53 10D+1 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.04225 0.17174 -0.21495
|
|
58 11D+1 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.82657 -0.15223 -0.70470
|
|
63 12F+1 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08138
|
|
2 2S -0.29359 1.06292
|
|
3 3S 0.05001 -0.18771 0.36123
|
|
4 4S -0.01360 0.04457 0.04683 0.01125
|
|
5 5S 0.02997 -0.11531 0.23269 0.03297 0.17285
|
|
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 -0.00292 0.01374 -0.01990 -0.00746 -0.03743
|
|
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 0.00622 -0.02833 0.04923 0.01249 0.09183
|
|
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 0.00317 -0.01334 0.02082 0.00496 0.03828
|
|
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 0.00378 -0.01602 0.02756 0.00583 0.04105
|
|
18 10D 0 0.00004 0.00050 -0.00081 -0.00084 -0.00739
|
|
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 0.00009 0.00012 0.00124 -0.00053 -0.00619
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00030 0.00092 -0.00207 -0.00004 0.00085
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S -0.00012 0.00039 -0.00182 -0.00053 -0.00371
|
|
36 2S 0.00039 -0.00132 0.00708 0.00209 0.01254
|
|
37 3S -0.00182 0.00708 -0.01850 -0.00593 -0.03285
|
|
38 4S -0.00053 0.00209 -0.00593 -0.00110 -0.00451
|
|
39 5S -0.00371 0.01254 -0.03285 -0.00451 -0.01297
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.00288 0.00912 -0.02308 -0.00120 0.01485
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00465 -0.01379 0.04050 0.00029 -0.02913
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00219 -0.00648 0.01753 0.00018 -0.01097
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00016 0.00221 0.00001 -0.00197 -0.02178
|
|
52 10D 0 0.00105 -0.00372 0.00941 0.00066 -0.00026
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00132 -0.00456 0.01057 0.00077 0.00034
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00045 -0.00163 0.00377 0.00029 0.00033
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.00363
|
|
7 6PY 0.00000 1.00363
|
|
8 6PZ 0.00000 0.00000 0.97979
|
|
9 7PX -0.14259 0.00000 0.00000 0.31380
|
|
10 7PY 0.00000 -0.14259 0.00000 0.00000 0.31380
|
|
11 7PZ 0.00000 0.00000 -0.08633 0.00000 0.00000
|
|
12 8PX 0.00478 0.00000 0.00000 0.12499 0.00000
|
|
13 8PY 0.00000 0.00478 0.00000 0.00000 0.12499
|
|
14 8PZ 0.00000 0.00000 0.02902 0.00000 0.00000
|
|
15 9PX -0.09456 0.00000 0.00000 0.22072 0.00000
|
|
16 9PY 0.00000 -0.09456 0.00000 0.00000 0.22072
|
|
17 9PZ 0.00000 0.00000 -0.03127 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01072 0.00000 0.00000
|
|
19 10D+1 0.00261 0.00000 0.00000 -0.00436 0.00000
|
|
20 10D-1 0.00000 0.00261 0.00000 0.00000 -0.00436
|
|
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
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|
39 5S -0.11531 0.23269 0.03297 0.17285
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 1.00363
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.01374 0.01990 0.00746 0.03743 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.14259
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.02833 -0.04923 -0.01249 -0.09183 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00478
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.01334 -0.02082 -0.00496 -0.03828 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.09456
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.01602 -0.02756 -0.00583 -0.04105 0.00000
|
|
52 10D 0 0.00050 -0.00081 -0.00084 -0.00739 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00261
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00012 0.00124 -0.00053 -0.00619 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00092 0.00207 0.00004 -0.00085 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00115
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6PY 1.00363
|
|
42 6PZ 0.00000 0.97979
|
|
43 7PX 0.00000 0.00000 0.31380
|
|
44 7PY -0.14259 0.00000 0.00000 0.31380
|
|
45 7PZ 0.00000 -0.08633 0.00000 0.00000 0.16578
|
|
46 8PX 0.00000 0.00000 0.12499 0.00000 0.00000
|
|
47 8PY 0.00478 0.00000 0.00000 0.12499 0.00000
|
|
48 8PZ 0.00000 0.02902 0.00000 0.00000 0.06732
|
|
49 9PX 0.00000 0.00000 0.22072 0.00000 0.00000
|
|
50 9PY -0.09456 0.00000 0.00000 0.22072 0.00000
|
|
51 9PZ 0.00000 -0.03127 0.00000 0.00000 0.06617
|
|
52 10D 0 0.00000 -0.01072 0.00000 0.00000 0.01806
|
|
53 10D+1 0.00000 0.00000 0.00436 0.00000 0.00000
|
|
54 10D-1 -0.00261 0.00000 0.00000 0.00436 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00778 0.00000 0.00000 0.01799
|
|
58 11D+1 0.00000 0.00000 0.00103 0.00000 0.00000
|
|
59 11D-1 -0.00008 0.00000 0.00000 0.00103 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00291 0.00000 0.00000 0.00537
|
|
63 12F+1 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
64 12F-1 -0.00115 0.00000 0.00000 0.00241 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8PX 0.05383
|
|
47 8PY 0.00000 0.05383
|
|
48 8PZ 0.00000 0.00000 0.03174
|
|
49 9PX 0.08848 0.00000 0.00000 0.15925
|
|
50 9PY 0.00000 0.08848 0.00000 0.00000 0.15925
|
|
51 9PZ 0.00000 0.00000 0.02704 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00725 0.00000 0.00000
|
|
53 10D+1 0.00155 0.00000 0.00000 0.00002 0.00000
|
|
54 10D-1 0.00000 0.00155 0.00000 0.00000 0.00002
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00743 0.00000 0.00000
|
|
58 11D+1 0.00033 0.00000 0.00000 -0.00144 0.00000
|
|
59 11D-1 0.00000 0.00033 0.00000 0.00000 -0.00144
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00218 0.00000 0.00000
|
|
63 12F+1 0.00091 0.00000 0.00000 0.00077 0.00000
|
|
64 12F-1 0.00000 0.00091 0.00000 0.00000 0.00077
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.02736
|
|
52 10D 0 0.00687 0.00210
|
|
53 10D+1 0.00000 0.00000 0.00239
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00239
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00674 0.00213 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00194 0.00067 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00219
|
|
58 11D+1 0.00000 0.00000 0.00118
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00118
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00023
|
|
63 12F+1 0.00000 0.00000 0.00023
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00023
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08138
|
|
2 2S -0.29359 1.06292
|
|
3 3S 0.05001 -0.18771 0.36123
|
|
4 4S -0.01360 0.04457 0.04683 0.01125
|
|
5 5S 0.02997 -0.11531 0.23269 0.03297 0.17285
|
|
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 -0.00292 0.01374 -0.01990 -0.00746 -0.03743
|
|
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 0.00622 -0.02833 0.04923 0.01249 0.09183
|
|
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 0.00317 -0.01334 0.02082 0.00496 0.03828
|
|
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 0.00378 -0.01602 0.02756 0.00583 0.04105
|
|
18 10D 0 0.00004 0.00050 -0.00081 -0.00084 -0.00739
|
|
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 0.00009 0.00012 0.00124 -0.00053 -0.00619
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00030 0.00092 -0.00207 -0.00004 0.00085
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S -0.00012 0.00039 -0.00182 -0.00053 -0.00371
|
|
36 2S 0.00039 -0.00132 0.00708 0.00209 0.01254
|
|
37 3S -0.00182 0.00708 -0.01850 -0.00593 -0.03285
|
|
38 4S -0.00053 0.00209 -0.00593 -0.00110 -0.00451
|
|
39 5S -0.00371 0.01254 -0.03285 -0.00451 -0.01297
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.00288 0.00912 -0.02308 -0.00120 0.01485
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00465 -0.01379 0.04050 0.00029 -0.02913
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00219 -0.00648 0.01753 0.00018 -0.01097
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00016 0.00221 0.00001 -0.00197 -0.02178
|
|
52 10D 0 0.00105 -0.00372 0.00941 0.00066 -0.00026
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00132 -0.00456 0.01057 0.00077 0.00034
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00045 -0.00163 0.00377 0.00029 0.00033
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.97053
|
|
7 6PY 0.00000 0.97053
|
|
8 6PZ 0.00000 0.00000 0.97979
|
|
9 7PX -0.06566 0.00000 0.00000 0.13504
|
|
10 7PY 0.00000 -0.06566 0.00000 0.00000 0.13504
|
|
11 7PZ 0.00000 0.00000 -0.08633 0.00000 0.00000
|
|
12 8PX 0.03591 0.00000 0.00000 0.05266 0.00000
|
|
13 8PY 0.00000 0.03591 0.00000 0.00000 0.05266
|
|
14 8PZ 0.00000 0.00000 0.02902 0.00000 0.00000
|
|
15 9PX -0.03292 0.00000 0.00000 0.07749 0.00000
|
|
16 9PY 0.00000 -0.03292 0.00000 0.00000 0.07749
|
|
17 9PZ 0.00000 0.00000 -0.03127 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01072 0.00000 0.00000
|
|
19 10D+1 0.00730 0.00000 0.00000 -0.01527 0.00000
|
|
20 10D-1 0.00000 0.00730 0.00000 0.00000 -0.01527
|
|
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 0.00778 0.00000 0.00000
|
|
24 11D+1 0.00392 0.00000 0.00000 -0.00997 0.00000
|
|
25 11D-1 0.00000 0.00392 0.00000 0.00000 -0.00997
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00291 0.00000 0.00000
|
|
29 12F+1 -0.00230 0.00000 0.00000 0.00508 0.00000
|
|
30 12F-1 0.00000 -0.00230 0.00000 0.00000 0.00508
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00912 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.02308 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -0.01485 0.00000 0.00000
|
|
40 6PX 0.02701 0.00000 0.00000 -0.06004 0.00000
|
|
41 6PY 0.00000 0.02701 0.00000 0.00000 -0.06004
|
|
42 6PZ 0.00000 0.00000 -0.03226 0.00000 0.00000
|
|
43 7PX -0.06004 0.00000 0.00000 0.13501 0.00000
|
|
44 7PY 0.00000 -0.06004 0.00000 0.00000 0.13501
|
|
45 7PZ 0.00000 0.00000 0.06574 0.00000 0.00000
|
|
46 8PX -0.02381 0.00000 0.00000 0.05302 0.00000
|
|
47 8PY 0.00000 -0.02381 0.00000 0.00000 0.05302
|
|
48 8PZ 0.00000 0.00000 0.02810 0.00000 0.00000
|
|
49 9PX -0.03487 0.00000 0.00000 0.07750 0.00000
|
|
50 9PY 0.00000 -0.03487 0.00000 0.00000 0.07750
|
|
51 9PZ 0.00000 0.00000 0.02623 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00589 0.00000 0.00000
|
|
53 10D+1 -0.00647 0.00000 0.00000 0.01526 0.00000
|
|
54 10D-1 0.00000 -0.00647 0.00000 0.00000 0.01526
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00740 0.00000 0.00000
|
|
58 11D+1 -0.00442 0.00000 0.00000 0.00997 0.00000
|
|
59 11D-1 0.00000 -0.00442 0.00000 0.00000 0.00997
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00228 0.00000 0.00000
|
|
63 12F+1 -0.00208 0.00000 0.00000 0.00508 0.00000
|
|
64 12F-1 0.00000 -0.00208 0.00000 0.00000 0.00508
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.16578
|
|
12 8PX 0.00000 0.02457
|
|
13 8PY 0.00000 0.00000 0.02457
|
|
14 8PZ 0.06732 0.00000 0.00000 0.03174
|
|
15 9PX 0.00000 0.03053 0.00000 0.00000 0.04449
|
|
16 9PY 0.00000 0.00000 0.03053 0.00000 0.00000
|
|
17 9PZ 0.06617 0.00000 0.00000 0.02704 0.00000
|
|
18 10D 0 -0.01806 0.00000 0.00000 -0.00725 0.00000
|
|
19 10D+1 0.00000 -0.00596 0.00000 0.00000 -0.00876
|
|
20 10D-1 0.00000 0.00000 -0.00596 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 -0.01799 0.00000 0.00000 -0.00743 0.00000
|
|
24 11D+1 0.00000 -0.00395 0.00000 0.00000 -0.00572
|
|
25 11D-1 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00537 0.00000 0.00000 0.00218 0.00000
|
|
29 12F+1 0.00000 0.00199 0.00000 0.00000 0.00292
|
|
30 12F-1 0.00000 0.00000 0.00199 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S -0.00465 0.00000 0.00000 -0.00219 0.00000
|
|
36 2S 0.01379 0.00000 0.00000 0.00648 0.00000
|
|
37 3S -0.04050 0.00000 0.00000 -0.01753 0.00000
|
|
38 4S -0.00029 0.00000 0.00000 -0.00018 0.00000
|
|
39 5S 0.02913 0.00000 0.00000 0.01097 0.00000
|
|
40 6PX 0.00000 -0.02381 0.00000 0.00000 -0.03487
|
|
41 6PY 0.00000 0.00000 -0.02381 0.00000 0.00000
|
|
42 6PZ 0.06574 0.00000 0.00000 0.02810 0.00000
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|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.02736
|
|
52 10D 0 0.00687 0.00210
|
|
53 10D+1 0.00000 0.00000 0.00173
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00173
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00674 0.00213 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00194 0.00067 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00219
|
|
58 11D+1 0.00000 0.00000 0.00074
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00074
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00070 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00038 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00023
|
|
63 12F+1 0.00000 0.00000 0.00019
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00019
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16277
|
|
2 2S -0.15745 2.12584
|
|
3 3S -0.00391 -0.05475 0.72246
|
|
4 4S -0.00365 0.06438 0.06603 0.02251
|
|
5 5S 0.00220 -0.05940 0.39861 0.03904 0.34571
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
36 2S 0.00000 0.00000 0.00014 0.00000 0.00125
|
|
37 3S 0.00000 0.00014 -0.00474 -0.00053 -0.01682
|
|
38 4S 0.00000 0.00000 -0.00053 -0.00001 -0.00122
|
|
39 5S -0.00005 0.00125 -0.01682 -0.00122 -0.01094
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 -0.00038 0.00000 0.00052
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00004 -0.00107 0.02098 0.00007 -0.01774
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00001 0.00260 0.00001 -0.00243
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00001 0.00058 0.00001 -0.00126 -0.02587
|
|
52 10D 0 0.00003 -0.00084 0.00666 0.00036 -0.00013
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00003 0.00191 0.00005 0.00004
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00011 0.00105 0.00007 0.00003
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.97416
|
|
7 6PY 0.00000 1.97416
|
|
8 6PZ 0.00000 0.00000 1.95957
|
|
9 7PX -0.03147 0.00000 0.00000 0.44884
|
|
10 7PY 0.00000 -0.03147 0.00000 0.00000 0.44884
|
|
11 7PZ 0.00000 0.00000 -0.02610 0.00000 0.00000
|
|
12 8PX 0.01860 0.00000 0.00000 0.13020 0.00000
|
|
13 8PY 0.00000 0.01860 0.00000 0.00000 0.13020
|
|
14 8PZ 0.00000 0.00000 0.02653 0.00000 0.00000
|
|
15 9PX -0.00720 0.00000 0.00000 0.21139 0.00000
|
|
16 9PY 0.00000 -0.00720 0.00000 0.00000 0.21139
|
|
17 9PZ 0.00000 0.00000 -0.00353 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX -0.00018 0.00000 0.00000 0.01119 0.00000
|
|
44 7PY 0.00000 -0.00018 0.00000 0.00000 0.01119
|
|
45 7PZ 0.00000 0.00000 -0.00355 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00117 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00117
|
|
48 8PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
49 9PX -0.00011 0.00000 0.00000 0.00287 0.00000
|
|
50 9PY 0.00000 -0.00011 0.00000 0.00000 0.00287
|
|
51 9PZ 0.00000 0.00000 -0.00131 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
53 10D+1 -0.00037 0.00000 0.00000 0.01238 0.00000
|
|
54 10D-1 0.00000 -0.00037 0.00000 0.00000 0.01238
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
58 11D+1 -0.00001 0.00000 0.00000 0.00201 0.00000
|
|
59 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00201
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
63 12F+1 -0.00005 0.00000 0.00000 0.00202 0.00000
|
|
64 12F-1 0.00000 -0.00005 0.00000 0.00000 0.00202
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.33156
|
|
12 8PX 0.00000 0.07840
|
|
13 8PY 0.00000 0.00000 0.07840
|
|
14 8PZ 0.09868 0.00000 0.00000 0.06348
|
|
15 9PX 0.00000 0.03768 0.00000 0.00000 0.20375
|
|
16 9PY 0.00000 0.00000 0.03768 0.00000 0.00000
|
|
17 9PZ 0.09381 0.00000 0.00000 0.01712 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
36 2S -0.00107 0.00000 0.00000 -0.00001 0.00000
|
|
37 3S 0.02098 0.00000 0.00000 0.00260 0.00000
|
|
38 4S 0.00007 0.00000 0.00000 0.00001 0.00000
|
|
39 5S -0.01774 0.00000 0.00000 -0.00243 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.00355 0.00000 0.00000 -0.00006 0.00000
|
|
43 7PX 0.00000 0.00117 0.00000 0.00000 0.00287
|
|
44 7PY 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
45 7PZ 0.11366 0.00000 0.00000 0.02102 0.00000
|
|
46 8PX 0.00000 0.00004 0.00000 0.00000 0.00025
|
|
47 8PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
48 8PZ 0.02102 0.00000 0.00000 0.00170 0.00000
|
|
49 9PX 0.00000 0.00025 0.00000 0.00000 -0.01259
|
|
50 9PY 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
51 9PZ 0.03304 0.00000 0.00000 0.00668 0.00000
|
|
52 10D 0 0.00983 0.00000 0.00000 0.00327 0.00000
|
|
53 10D+1 0.00000 0.00214 0.00000 0.00000 0.00809
|
|
54 10D-1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00513 0.00000 0.00000 0.00092 0.00000
|
|
58 11D+1 0.00000 0.00016 0.00000 0.00000 0.00136
|
|
59 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00148 0.00000 0.00000 0.00074 0.00000
|
|
63 12F+1 0.00000 0.00039 0.00000 0.00000 0.00057
|
|
64 12F-1 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.20375
|
|
17 9PZ 0.00000 0.05472
|
|
18 10D 0 0.00000 0.00000 0.00421
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00412
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00412
|
|
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 0.00255 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00167
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 -0.00001 0.00003 0.00000 0.00000
|
|
36 2S 0.00000 0.00058 -0.00084 0.00000 0.00000
|
|
37 3S 0.00000 0.00001 0.00666 0.00000 0.00000
|
|
38 4S 0.00000 -0.00126 0.00036 0.00000 0.00000
|
|
39 5S 0.00000 -0.02587 -0.00013 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
41 6PY -0.00011 0.00000 0.00000 0.00000 -0.00037
|
|
42 6PZ 0.00000 -0.00131 -0.00063 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.01238 0.00000
|
|
44 7PY 0.00287 0.00000 0.00000 0.00000 0.01238
|
|
45 7PZ 0.00000 0.03304 0.00983 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00214 0.00000
|
|
47 8PY 0.00025 0.00000 0.00000 0.00000 0.00214
|
|
48 8PZ 0.00000 0.00668 0.00327 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00809 0.00000
|
|
50 9PY -0.01259 0.00000 0.00000 0.00000 0.00809
|
|
51 9PZ 0.00000 0.01074 0.00008 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00008 0.00027 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00121 0.00000
|
|
54 10D-1 0.00809 0.00000 0.00000 0.00000 0.00121
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00027 0.00052 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
59 11D-1 0.00136 0.00000 0.00000 0.00000 0.00031
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00006 0.00007 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
64 12F-1 0.00057 0.00000 0.00000 0.00000 0.00022
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00439
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00192
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00192
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 -0.00003 0.00000 0.00000
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37 3S 0.00000 0.00000 0.00191 0.00000 0.00000
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38 4S 0.00000 0.00000 0.00005 0.00000 0.00000
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39 5S 0.00000 0.00000 0.00004 0.00000 0.00000
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40 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
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42 6PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
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43 7PX 0.00000 0.00000 0.00000 0.00201 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00201
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45 7PZ 0.00000 0.00000 0.00513 0.00000 0.00000
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46 8PX 0.00000 0.00000 0.00000 0.00016 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00016
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48 8PZ 0.00000 0.00000 0.00092 0.00000 0.00000
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49 9PX 0.00000 0.00000 0.00000 0.00136 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00136
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51 9PZ 0.00000 0.00000 0.00027 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00052 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00031 0.00000
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54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00031
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 0.00000 0.00046 0.00000 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00005 0.00000
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59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00025 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.00010 0.00000
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
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26 11D+2 0.00000
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27 11D-2 0.00000 0.00000
|
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28 12F 0 0.00000 0.00000 0.00046
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29 12F+1 0.00000 0.00000 0.00000 0.00042
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00042
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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35 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 -0.00011 0.00000 0.00000
|
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37 3S 0.00000 0.00000 0.00105 0.00000 0.00000
|
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38 4S 0.00000 0.00000 0.00007 0.00000 0.00000
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39 5S 0.00000 0.00000 0.00003 0.00000 0.00000
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40 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000
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41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005
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42 6PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
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43 7PX 0.00000 0.00000 0.00000 0.00202 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
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45 7PZ 0.00000 0.00000 0.00148 0.00000 0.00000
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46 8PX 0.00000 0.00000 0.00000 0.00039 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00039
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48 8PZ 0.00000 0.00000 0.00074 0.00000 0.00000
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49 9PX 0.00000 0.00000 0.00000 0.00057 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00057
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51 9PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00007 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00022 0.00000
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54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00022
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 0.00000 0.00025 0.00000 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
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59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00010
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00007 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.00009 0.00000
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00009
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16277
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.15745
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00391
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00220
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 2.12584
|
|
37 3S -0.05475 0.72246
|
|
38 4S 0.06438 0.06603 0.02251
|
|
39 5S -0.05940 0.39861 0.03904 0.34571
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 1.97416
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.03147
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.01860
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00720
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6PY 1.97416
|
|
42 6PZ 0.00000 1.95957
|
|
43 7PX 0.00000 0.00000 0.44884
|
|
44 7PY -0.03147 0.00000 0.00000 0.44884
|
|
45 7PZ 0.00000 -0.02610 0.00000 0.00000 0.33156
|
|
46 8PX 0.00000 0.00000 0.13020 0.00000 0.00000
|
|
47 8PY 0.01860 0.00000 0.00000 0.13020 0.00000
|
|
48 8PZ 0.00000 0.02653 0.00000 0.00000 0.09868
|
|
49 9PX 0.00000 0.00000 0.21139 0.00000 0.00000
|
|
50 9PY -0.00720 0.00000 0.00000 0.21139 0.00000
|
|
51 9PZ 0.00000 -0.00353 0.00000 0.00000 0.09381
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8PX 0.07840
|
|
47 8PY 0.00000 0.07840
|
|
48 8PZ 0.00000 0.00000 0.06348
|
|
49 9PX 0.03768 0.00000 0.00000 0.20375
|
|
50 9PY 0.00000 0.03768 0.00000 0.00000 0.20375
|
|
51 9PZ 0.00000 0.00000 0.01712 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.05472
|
|
52 10D 0 0.00000 0.00421
|
|
53 10D+1 0.00000 0.00000 0.00412
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00412
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00439
|
|
58 11D+1 0.00000 0.00000 0.00192
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00192
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00046
|
|
63 12F+1 0.00000 0.00000 0.00042
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00042
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
2 2S 1.91854 0.95927 0.95927 0.00000
|
|
3 3S 1.13932 0.56966 0.56966 0.00000
|
|
4 4S 0.18584 0.09292 0.09292 0.00000
|
|
5 5S 0.65280 0.32640 0.32640 0.00000
|
|
6 6PX 1.95338 0.97912 0.97426 0.00485
|
|
7 6PY 1.95338 0.97912 0.97426 0.00485
|
|
8 6PZ 1.95084 0.97542 0.97542 0.00000
|
|
9 7PX 0.79042 0.52871 0.26171 0.26699
|
|
10 7PY 0.79042 0.52871 0.26171 0.26699
|
|
11 7PZ 0.68086 0.34043 0.34043 0.00000
|
|
12 8PX 0.26902 0.17419 0.09483 0.07936
|
|
13 8PY 0.26902 0.17419 0.09483 0.07936
|
|
14 8PZ 0.24024 0.12012 0.12012 0.00000
|
|
15 9PX 0.44605 0.29271 0.15334 0.13936
|
|
16 9PY 0.44605 0.29271 0.15334 0.13936
|
|
17 9PZ 0.18501 0.09251 0.09251 0.00000
|
|
18 10D 0 0.02625 0.01313 0.01313 0.00000
|
|
19 10D+1 0.02978 0.01839 0.01139 0.00700
|
|
20 10D-1 0.02978 0.01839 0.01139 0.00700
|
|
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 0.01640 0.00820 0.00820 0.00000
|
|
24 11D+1 0.00757 0.00470 0.00287 0.00182
|
|
25 11D-1 0.00757 0.00470 0.00287 0.00182
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00391 0.00196 0.00196 0.00000
|
|
29 12F+1 0.00378 0.00220 0.00158 0.00062
|
|
30 12F-1 0.00378 0.00220 0.00158 0.00062
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
36 2S 1.91854 0.95927 0.95927 0.00000
|
|
37 3S 1.13932 0.56966 0.56966 0.00000
|
|
38 4S 0.18584 0.09292 0.09292 0.00000
|
|
39 5S 0.65280 0.32640 0.32640 0.00000
|
|
40 6PX 1.95338 0.97912 0.97426 0.00485
|
|
41 6PY 1.95338 0.97912 0.97426 0.00485
|
|
42 6PZ 1.95084 0.97542 0.97542 0.00000
|
|
43 7PX 0.79042 0.52871 0.26171 0.26699
|
|
44 7PY 0.79042 0.52871 0.26171 0.26699
|
|
45 7PZ 0.68086 0.34043 0.34043 0.00000
|
|
46 8PX 0.26902 0.17419 0.09483 0.07936
|
|
47 8PY 0.26902 0.17419 0.09483 0.07936
|
|
48 8PZ 0.24024 0.12012 0.12012 0.00000
|
|
49 9PX 0.44605 0.29271 0.15334 0.13936
|
|
50 9PY 0.44605 0.29271 0.15334 0.13936
|
|
51 9PZ 0.18501 0.09251 0.09251 0.00000
|
|
52 10D 0 0.02625 0.01313 0.01313 0.00000
|
|
53 10D+1 0.02978 0.01839 0.01139 0.00700
|
|
54 10D-1 0.02978 0.01839 0.01139 0.00700
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.01640 0.00820 0.00820 0.00000
|
|
58 11D+1 0.00757 0.00470 0.00287 0.00182
|
|
59 11D-1 0.00757 0.00470 0.00287 0.00182
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00391 0.00196 0.00196 0.00000
|
|
63 12F+1 0.00378 0.00220 0.00158 0.00062
|
|
64 12F-1 0.00378 0.00220 0.00158 0.00062
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 S 15.664632 0.335368
|
|
2 S 0.335368 15.664632
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 S 1.289568 -0.289568
|
|
2 S -0.289568 1.289568
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.000000 1.000000
|
|
2 S 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 1.000000
|
|
2 S 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 161.2824
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -26.1770 YY= -26.1770 ZZ= -24.0793
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.6992 YY= -0.6992 ZZ= 1.3985
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -34.5907 YYYY= -34.5907 ZZZZ= -160.5548 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.5302 XXZZ= -34.9673 YYZZ= -34.9673
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.084642117266D+01 E-N=-2.034969732589D+03 KE= 7.949579243516D+02
|
|
Symmetry AG KE= 3.236256932726D+02
|
|
Symmetry B1G KE= 2.334375507536D-34
|
|
Symmetry B2G KE= 3.718555762961D+01
|
|
Symmetry B3G KE= 3.718555762961D+01
|
|
Symmetry AU KE= 9.063572755881D-34
|
|
Symmetry B1U KE= 3.201816360489D+02
|
|
Symmetry B2U KE= 3.838973988546D+01
|
|
Symmetry B3U KE= 3.838973988546D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -92.021407 121.180552
|
|
2 (SGU)--O -92.021405 121.180414
|
|
3 (SGG)--O -9.020335 18.714068
|
|
4 (SGU)--O -9.020019 18.721571
|
|
5 (SGG)--O -6.705553 17.574055
|
|
6 (SGU)--O -6.705553 17.591590
|
|
7 (PIU)--O -6.705492 17.598677
|
|
8 (PIU)--O -6.705492 17.598677
|
|
9 (PIG)--O -6.697835 17.599135
|
|
10 (PIG)--O -6.696950 17.599135
|
|
11 (SGG)--O -1.107125 2.267508
|
|
12 (SGU)--O -0.860634 2.597243
|
|
13 (SGG)--O -0.535664 2.076663
|
|
14 (PIU)--O -0.528346 1.596193
|
|
15 (PIU)--O -0.528346 1.596193
|
|
16 (PIG)--O -0.368403 1.987288
|
|
17 (PIG)--O -0.368403 1.987288
|
|
18 (SGU)--V 0.121913 1.521434
|
|
19 (SGG)--V 0.318168 0.814148
|
|
20 (PIU)--V 0.363896 0.912496
|
|
21 (PIU)--V 0.363896 0.912496
|
|
22 (SGU)--V 0.376393 1.734925
|
|
23 (SGG)--V 0.427623 1.647994
|
|
24 (DLTG)--V 0.427623 0.971506
|
|
25 (DLTG)--V 0.428485 0.971506
|
|
26 (PIG)--V 0.444134 1.222989
|
|
27 (PIG)--V 0.444134 1.222989
|
|
28 (PIU)--V 0.448152 1.410148
|
|
29 (PIU)--V 0.448152 1.410148
|
|
30 (DLTU)--V 0.573823 1.170278
|
|
31 (DLTU)--V 0.573823 1.170278
|
|
32 (SGU)--V 0.724939 2.527006
|
|
33 (SGG)--V 0.814904 1.915384
|
|
34 (PIG)--V 0.837738 1.480873
|
|
35 (PIG)--V 0.837738 1.480873
|
|
36 (SGU)--V 1.135660 2.572964
|
|
37 (SGG)--V 1.608929 2.601045
|
|
38 (PIU)--V 1.637495 2.626308
|
|
39 (PIU)--V 1.637495 2.626308
|
|
40 (DLTG)--V 1.703795 2.433069
|
|
41 (DLTG)--V 1.703795 2.433069
|
|
42 (DLTG)--V 1.766590 3.188931
|
|
43 (DLTG)--V 1.766590 3.188931
|
|
44 (DLTU)--V 1.811385 3.267058
|
|
45 (DLTU)--V 1.811385 3.267058
|
|
46 (PHIU)--V 1.840403 2.454504
|
|
47 (PHIU)--V 1.840403 2.454504
|
|
48 (PIG)--V 1.902694 3.394861
|
|
49 (PIG)--V 1.902694 3.394861
|
|
50 (SGU)--V 1.905609 3.413161
|
|
51 (PHIG)--V 1.937198 2.561310
|
|
52 (PHIG)--V 1.937198 2.561310
|
|
53 (PIU)--V 2.011663 3.338280
|
|
54 (PIU)--V 2.011663 3.338280
|
|
55 (SGG)--V 2.143829 5.764367
|
|
56 (PIU)--V 2.195761 7.547074
|
|
57 (PIU)--V 2.195761 7.547074
|
|
58 (DLTU)--V 2.199051 2.889674
|
|
59 (DLTU)--V 2.199051 2.889674
|
|
60 (PIG)--V 2.207510 6.653785
|
|
61 (PIG)--V 2.207510 6.653785
|
|
62 (SGU)--V 2.281166 4.810101
|
|
63 (PIG)--V 2.816205 4.511280
|
|
64 (PIG)--V 2.816205 4.511280
|
|
65 (SGG)--V 2.865826 6.603574
|
|
66 (SGU)--V 3.160279 8.292516
|
|
67 (SGG)--V 3.698113 11.495100
|
|
68 (SGU)--V 4.953235 12.422647
|
|
Total kinetic energy from orbitals= 7.989324997515D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.026431 1.026431 -2.052862
|
|
2 Atom 1.026431 1.026431 -2.052862
|
|
--------------------------------------------------------
|
|
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 -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000
|
|
1 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0050 0.0000
|
|
Bcc 1.0264 42.083 15.016 14.037 -0.0050 1.0000 0.0000
|
|
|
|
Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000
|
|
2 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0000 0.0000
|
|
Bcc 1.0264 42.083 15.016 14.037 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\S2(3)\LOOS\27-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Vers
|
|
ion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0810067\MP2=-795.4189656\MP3=
|
|
-795.4375243\PUHF=-795.0810067\PMP2-0=-795.4189656\MP4SDQ=-795.436153\
|
|
CCSD=-795.4349401\CCSD(T)=-795.4552024\RMSD=3.660e-09\PG=D*H [C*(S1.S1
|
|
)]\\@
|
|
|
|
|
|
THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES
|
|
BUT IN HAVING NEW EYES.
|
|
-- MARCEL PROUST
|
|
Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds.
|
|
File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 05:19:44 2019.
|