6331 lines
420 KiB
Plaintext
6331 lines
420 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/42959/Gau-134306.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 134307.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 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 Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2
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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 Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-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 128 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.806724995862
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0.4970000000D-01 0.1000000000D+01
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Atom S1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.806724995862
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0.8688000000D+00 0.1000000000D+01
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Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.806724995862
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0.1098000000D+00 0.1000000000D+01
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Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.806724995862
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0.3510000000D-01 0.1000000000D+01
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Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.806724995862
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0.2690000000D+00 0.1000000000D+01
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Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.806724995862
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0.8190000000D+00 0.1000000000D+01
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Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.806724995862
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0.1010000000D+00 0.1000000000D+01
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Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.806724995862
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0.5570000000D+00 0.1000000000D+01
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Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.806724995862
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0.2180000000D+00 0.1000000000D+01
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Atom S2 Shell 17 S 11 bf 51 - 51 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 18 S 9 bf 52 - 52 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 19 S 8 bf 53 - 53 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 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.806724995862
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0.7767000000D+00 0.1000000000D+01
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Atom S2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.806724995862
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0.1322000000D+00 0.1000000000D+01
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Atom S2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.806724995862
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0.4970000000D-01 0.1000000000D+01
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Atom S2 Shell 23 P 6 bf 57 - 59 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 24 P 6 bf 60 - 62 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 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.806724995862
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0.8688000000D+00 0.1000000000D+01
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Atom S2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.806724995862
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0.1098000000D+00 0.1000000000D+01
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Atom S2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.806724995862
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0.3510000000D-01 0.1000000000D+01
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Atom S2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.806724995862
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0.2690000000D+00 0.1000000000D+01
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Atom S2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.806724995862
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0.8190000000D+00 0.1000000000D+01
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Atom S2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.806724995862
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0.1010000000D+00 0.1000000000D+01
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Atom S2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.806724995862
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0.5570000000D+00 0.1000000000D+01
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Atom S2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.806724995862
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0.2180000000D+00 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 12 symmetry adapted basis functions of B2G symmetry.
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There are 12 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 21 symmetry adapted basis functions of B1U symmetry.
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There are 12 symmetry adapted basis functions of B2U symmetry.
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There are 12 symmetry adapted basis functions of B3U symmetry.
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100 basis functions, 228 primitive gaussians, 118 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 Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2
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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= 100 RedAO= T EigKep= 3.16D-04 NBF= 21 5 12 12 5 21 12 12
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NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12
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Leave Link 302 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 4.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -794.270106446390
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JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG)
|
|
(DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (PIU) (PIU) (PIU) (PIU) (DLTG)
|
|
(DLTG) (SGG) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU)
|
|
(SGG) (PHIU) (PHIU) (PIG) (PIG) (DLTG) (DLTG)
|
|
(PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU)
|
|
(PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG)
|
|
(DLTG) (DLTG) (PIU) (PIU) (PIU) (PIU) (PHIU) (PHIU)
|
|
(PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
|
|
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 3-SGG.
|
|
Leave Link 401 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 5.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14854884.
|
|
IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357
|
|
LenX= 13418419357 LenY= 13418404992
|
|
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -795.049069508506
|
|
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -795.049069508506 IErMin= 1 ErrMin= 5.05D-02
|
|
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 1.89D-01
|
|
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.222 Goal= None Shift= 0.000
|
|
GapD= 0.222 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.69D-03 MaxDP=7.08D-02 OVMax= 2.80D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -795.065019062716 Delta-E= -0.015949554210 Rises=F Damp=T
|
|
DIIS: error= 2.48D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -795.065019062716 IErMin= 2 ErrMin= 2.48D-02
|
|
ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 1.89D-01
|
|
IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
|
|
Coeff-Com: -0.971D+00 0.197D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.730D+00 0.173D+01
|
|
Gap= 0.173 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-03 MaxDP=3.37D-02 DE=-1.59D-02 OVMax= 2.88D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -795.081423483399 Delta-E= -0.016404420683 Rises=F Damp=F
|
|
DIIS: error= 2.74D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -795.081423483399 IErMin= 3 ErrMin= 2.74D-03
|
|
ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 4.64D-02
|
|
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02
|
|
Coeff-Com: -0.217D+00 0.428D+00 0.788D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.211D+00 0.417D+00 0.794D+00
|
|
Gap= 0.175 Goal= None Shift= 0.000
|
|
RMSDP=8.42D-04 MaxDP=2.09D-02 DE=-1.64D-02 OVMax= 2.62D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -795.081860394615 Delta-E= -0.000436911216 Rises=F Damp=F
|
|
DIIS: error= 5.75D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -795.081860394615 IErMin= 4 ErrMin= 5.75D-04
|
|
ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.82D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03
|
|
Coeff-Com: 0.374D-01-0.795D-01 0.627D-01 0.979D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.372D-01-0.791D-01 0.623D-01 0.980D+00
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-04 MaxDP=2.79D-03 DE=-4.37D-04 OVMax= 2.60D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -795.081877645879 Delta-E= -0.000017251264 Rises=F Damp=F
|
|
DIIS: error= 1.76D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -795.081877645879 IErMin= 5 ErrMin= 1.76D-04
|
|
ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-07 BMatP= 1.06D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
|
|
Coeff-Com: 0.156D-01-0.322D-01 0.490D-02 0.155D+00 0.857D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.155D-01-0.321D-01 0.489D-02 0.155D+00 0.857D+00
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-05 MaxDP=3.16D-04 DE=-1.73D-05 OVMax= 4.70D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -795.081878628393 Delta-E= -0.000000982514 Rises=F Damp=F
|
|
DIIS: error= 3.54D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -795.081878628393 IErMin= 6 ErrMin= 3.54D-05
|
|
ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 9.41D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01
|
|
Coeff: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=6.30D-06 MaxDP=1.17D-04 DE=-9.83D-07 OVMax= 2.45D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -795.081878752071 Delta-E= -0.000000123678 Rises=F Damp=F
|
|
DIIS: error= 1.30D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -795.081878752071 IErMin= 7 ErrMin= 1.30D-05
|
|
ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 6.32D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=1.78D-06 MaxDP=2.76D-05 DE=-1.24D-07 OVMax= 4.82D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -795.081878757507 Delta-E= -0.000000005436 Rises=F Damp=F
|
|
DIIS: error= 1.21D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -795.081878757507 IErMin= 8 ErrMin= 1.21D-06
|
|
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 2.81D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01
|
|
Coeff-Com: -0.577D-01 0.108D+01
|
|
Coeff: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01
|
|
Coeff: -0.577D-01 0.108D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=3.85D-07 MaxDP=8.17D-06 DE=-5.44D-09 OVMax= 7.92D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -795.081878757682 Delta-E= -0.000000000176 Rises=F Damp=F
|
|
DIIS: error= 3.87D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -795.081878757682 IErMin= 9 ErrMin= 3.87D-07
|
|
ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 8.52D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02
|
|
Coeff-Com: -0.292D-01-0.134D+00 0.116D+01
|
|
Coeff: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02
|
|
Coeff: -0.292D-01-0.134D+00 0.116D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=5.25D-08 MaxDP=9.79D-07 DE=-1.76D-10 OVMax= 1.70D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -795.081878757689 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 8.50D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -795.081878757689 IErMin=10 ErrMin= 8.50D-08
|
|
ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 2.81D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03
|
|
Coeff-Com: 0.792D-02-0.116D-01-0.247D+00 0.125D+01
|
|
Coeff: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03
|
|
Coeff: 0.792D-02-0.116D-01-0.247D+00 0.125D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-08 MaxDP=2.34D-07 DE=-7.39D-12 OVMax= 3.81D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -795.081878757688 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.14D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -795.081878757689 IErMin=11 ErrMin= 1.14D-08
|
|
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-15 BMatP= 1.29D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03
|
|
Coeff-Com: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01
|
|
Coeff: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03
|
|
Coeff: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=2.72D-09 MaxDP=5.91D-08 DE= 1.48D-12 OVMax= 7.70D-08
|
|
|
|
SCF Done: E(ROHF) = -795.081878758 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.27D-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= 7.949230751981D+02 PE=-2.034873211690D+03 EE= 3.740218365613D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 09:26:47 2019, MaxMem= 13421772800 cpu: 25.1
|
|
(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= 3.51D-02 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 4.88D-04
|
|
Largest core mixing into a valence orbital is 1.94D-04
|
|
Largest valence mixing into a core orbital is 5.16D-04
|
|
Largest core mixing into a valence orbital is 2.31D-04
|
|
Range of M.O.s used for correlation: 11 100
|
|
NBasis= 100 NAE= 17 NBE= 15 NFC= 10 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 5 NVA= 83 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.19099600D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.19072719D+02
|
|
|
|
Singles contribution to E2= -0.8001348910D-02
|
|
Leave Link 801 at Fri Apr 5 09:26:48 2019, MaxMem= 13421772800 cpu: 10.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421311765
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 624239
|
|
LTotAB= 319178 MaxLAS= 2418570 LenRXY= 0
|
|
NonZer= 929300 LenScr= 1966080 LnRSAI= 2418570
|
|
LnScr1= 4325376 LExtra= 0 Total= 9334265
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13421311765
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 420089
|
|
LTotAB= 197588 MaxLAS= 1727550 LenRXY= 0
|
|
NonZer= 642590 LenScr= 1441792 LnRSAI= 1727550
|
|
LnScr1= 2949120 LExtra= 0 Total= 6538551
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.2123094979D-01 E2= -0.4748816940D-01
|
|
alpha-beta T2 = 0.1111290004D+00 E2= -0.2461280457D+00
|
|
beta-beta T2 = 0.2803855619D-01 E2= -0.4278721694D-01
|
|
ANorm= 0.1080885361D+01
|
|
E2 = -0.3444047810D+00 EUMP2 = -0.79542628353866D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.79508187876D+03 E(PMP2)= -0.79542628354D+03
|
|
Leave Link 804 at Fri Apr 5 09:26:49 2019, MaxMem= 13421772800 cpu: 31.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=14711009.
|
|
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= 5050 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)= 0.32729503D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5391913D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3302910623
|
|
E3= -0.18289965D-01 EROMP3= -0.79544457350D+03
|
|
E4(SDQ)= 0.19730402D-02 ROMP4(SDQ)= -0.79544260046D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32966614 E(Corr)= -795.41154490
|
|
NORM(A)= 0.10729547D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.9265835D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3403689568
|
|
DE(Corr)= -0.34821644 E(CORR)= -795.43009520 Delta=-1.86D-02
|
|
NORM(A)= 0.10763966D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.5324186D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3496359698
|
|
DE(Corr)= -0.35399356 E(CORR)= -795.43587231 Delta=-5.78D-03
|
|
NORM(A)= 0.10813254D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.8146653D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3580264406
|
|
DE(Corr)= -0.35533170 E(CORR)= -795.43721046 Delta=-1.34D-03
|
|
NORM(A)= 0.10863341D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.5715402D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3593484954
|
|
DE(Corr)= -0.35897225 E(CORR)= -795.44085101 Delta=-3.64D-03
|
|
NORM(A)= 0.10872854D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9627082D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3595438547
|
|
DE(Corr)= -0.35946379 E(CORR)= -795.44134255 Delta=-4.92D-04
|
|
NORM(A)= 0.10874328D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.9278463D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3595346321
|
|
DE(Corr)= -0.35953469 E(CORR)= -795.44141345 Delta=-7.09D-05
|
|
NORM(A)= 0.10874324D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.5381361D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3595363913
|
|
DE(Corr)= -0.35953634 E(CORR)= -795.44141510 Delta=-1.65D-06
|
|
NORM(A)= 0.10874329D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.0298718D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3595357243
|
|
DE(Corr)= -0.35953564 E(CORR)= -795.44141440 Delta= 7.05D-07
|
|
NORM(A)= 0.10874326D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.0884670D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3595359606
|
|
DE(Corr)= -0.35953603 E(CORR)= -795.44141479 Delta=-3.91D-07
|
|
NORM(A)= 0.10874327D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 6.8291056D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3595359222
|
|
DE(Corr)= -0.35953590 E(CORR)= -795.44141466 Delta= 1.31D-07
|
|
NORM(A)= 0.10874327D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.2197270D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3595359396
|
|
DE(Corr)= -0.35953594 E(CORR)= -795.44141470 Delta=-3.95D-08
|
|
NORM(A)= 0.10874327D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.95D-08 Conv= 1.00D-07 ErrA1= 2.22D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.77D-02
|
|
Time for triples= 139725.26 seconds.
|
|
T4(CCSD)= -0.21281354D-01
|
|
T5(CCSD)= -0.10797959D-03
|
|
CCSD(T)= -0.79546280403D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 11:09:45 2019, MaxMem= 13421772800 cpu: 141883.9
|
|
(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) (SGG) (PIG) (PIG) (SGU)
|
|
(DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIU)
|
|
(PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU)
|
|
(SGG) (PHIU) (PHIU) (PIG) (PIG) (DLTG) (DLTG)
|
|
(PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU)
|
|
(PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG)
|
|
(DLTG) (PIU) (PIU) (SGG) (PHIU) (PHIU) (PIU) (PIU)
|
|
(PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -92.02428 -92.02428 -9.02256 -9.02224 -6.70780
|
|
Alpha occ. eigenvalues -- -6.70780 -6.70774 -6.70774 -6.70009 -6.69921
|
|
Alpha occ. eigenvalues -- -1.10856 -0.86188 -0.53711 -0.52945 -0.52945
|
|
Alpha occ. eigenvalues -- -0.36957 -0.36957
|
|
Alpha virt. eigenvalues -- 0.04952 0.08953 0.09181 0.09181 0.11160
|
|
Alpha virt. eigenvalues -- 0.11616 0.11616 0.14072 0.21903 0.21903
|
|
Alpha virt. eigenvalues -- 0.22452 0.27657 0.27657 0.31080 0.32673
|
|
Alpha virt. eigenvalues -- 0.32673 0.39368 0.39368 0.41032 0.51241
|
|
Alpha virt. eigenvalues -- 0.51241 0.61121 0.61514 0.62234 0.62234
|
|
Alpha virt. eigenvalues -- 0.62750 0.62750 0.63911 0.64654 0.64654
|
|
Alpha virt. eigenvalues -- 0.74327 0.74327 0.76844 0.77747 0.77747
|
|
Alpha virt. eigenvalues -- 0.85054 0.85054 0.86409 0.86409 0.93174
|
|
Alpha virt. eigenvalues -- 0.93174 0.98182 1.11323 1.11323 1.14260
|
|
Alpha virt. eigenvalues -- 1.14260 1.19858 1.33703 1.33703 1.43830
|
|
Alpha virt. eigenvalues -- 1.57522 1.96618 1.96618 1.99806 1.99806
|
|
Alpha virt. eigenvalues -- 2.01276 2.04125 2.04125 2.11435 2.14255
|
|
Alpha virt. eigenvalues -- 2.14255 2.21123 2.21123 2.23908 2.23908
|
|
Alpha virt. eigenvalues -- 2.24560 2.28180 2.28180 2.30990 2.30990
|
|
Alpha virt. eigenvalues -- 2.35583 2.35583 2.52629 2.52629 2.57014
|
|
Alpha virt. eigenvalues -- 2.57014 2.68743 2.88635 2.88635 2.92456
|
|
Alpha virt. eigenvalues -- 3.92870 4.90024 5.68321
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -92.02428 -92.02428 -9.02256 -9.02224 -6.70780
|
|
1 1 S 1S 0.70657 0.70657 -0.19579 -0.19583 -0.00097
|
|
2 2S 0.00227 0.00228 0.69749 0.69746 0.00404
|
|
3 3S 0.00025 0.00027 -0.00616 -0.00674 -0.00057
|
|
4 4S -0.00046 -0.00051 0.04893 0.04936 -0.00087
|
|
5 5S -0.00006 0.00008 0.00189 0.00078 0.00182
|
|
6 6S 0.00000 0.00008 -0.00020 -0.00156 -0.00092
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00005 -0.00006 -0.00263 -0.00261 0.68623
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00005 -0.00017 0.00032 0.00172 -0.00427
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00004 0.00007 -0.00100 -0.00109 0.04464
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00006 -0.00008 -0.00054 0.00078 0.00239
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00001 -0.00001 -0.00005 0.00027 -0.00004
|
|
22 12D 0 -0.00001 0.00010 -0.00001 -0.00102 0.00051
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00029 0.00015 -0.00091
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00004 0.00001 0.00039 -0.00009 -0.00118
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00002 -0.00002 0.00004 -0.00003
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00002 -0.00002 -0.00017 0.00028 0.00009
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.70657 -0.70657 -0.19579 0.19583 -0.00097
|
|
52 2S 0.00227 -0.00228 0.69749 -0.69746 0.00404
|
|
53 3S 0.00025 -0.00027 -0.00616 0.00674 -0.00057
|
|
54 4S -0.00046 0.00051 0.04893 -0.04936 -0.00087
|
|
55 5S -0.00006 -0.00008 0.00189 -0.00078 0.00182
|
|
56 6S 0.00000 -0.00008 -0.00020 0.00156 -0.00092
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00005 -0.00006 0.00263 -0.00261 -0.68623
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00005 -0.00017 -0.00032 0.00172 0.00427
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00004 0.00007 0.00100 -0.00109 -0.04464
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00006 -0.00008 0.00054 0.00078 -0.00239
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00001 -0.00001 0.00005 0.00027 0.00004
|
|
72 12D 0 -0.00001 -0.00010 -0.00001 0.00102 0.00051
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00029 -0.00015 -0.00091
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00004 -0.00001 0.00039 0.00009 -0.00118
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00002 0.00002 0.00004 0.00003
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00002 -0.00002 0.00017 0.00028 -0.00009
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-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 -- -6.70780 -6.70774 -6.70774 -6.70009 -6.69921
|
|
1 1 S 1S -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00348 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00081 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.00187 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.01735 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00468 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.68683 0.68679 0.00000
|
|
8 7PY 0.00000 0.68683 0.00000 0.00000 0.68679
|
|
9 7PZ 0.68632 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00402 -0.00484 0.00000
|
|
11 8PY 0.00000 -0.00402 0.00000 0.00000 -0.00484
|
|
12 8PZ -0.01004 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.04344 0.04373 0.00000
|
|
14 9PY 0.00000 0.04344 0.00000 0.00000 0.04373
|
|
15 9PZ 0.04544 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00161 0.00122 0.00000
|
|
17 10PY 0.00000 0.00161 0.00000 0.00000 0.00122
|
|
18 10PZ -0.00907 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00041 -0.00050 0.00000
|
|
20 11PY 0.00000 -0.00041 0.00000 0.00000 -0.00050
|
|
21 11PZ -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00466 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00019 0.00163 0.00000
|
|
24 12D-1 0.00000 0.00019 0.00000 0.00000 0.00163
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00063 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.00043 -0.00055 0.00000
|
|
29 13D-1 0.00000 -0.00043 0.00000 0.00000 -0.00055
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00216 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.00010 -0.00004 0.00000
|
|
34 14D-1 0.00000 -0.00010 0.00000 0.00000 -0.00004
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00008 -0.00002 0.00000
|
|
39 15F-1 0.00000 0.00008 0.00000 0.00000 -0.00002
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00143 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00014 -0.00082 0.00000
|
|
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71 11PZ -0.00068 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
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(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
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Eigenvalues -- -1.10856 -0.86188 -0.53711 -0.52945 -0.52945
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1 1 S 1S 0.05271 0.05619 0.01702 0.00000 0.00000
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2 2S -0.19694 -0.21341 -0.06883 0.00000 0.00000
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3 3S 0.39358 0.43537 0.13385 0.00000 0.00000
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4 4S 0.04420 0.06122 0.02561 0.00000 0.00000
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5 5S 0.19902 0.30847 0.17589 0.00000 0.00000
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6 6S -0.00593 -0.00128 0.02730 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.16426
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8 7PY 0.00000 0.00000 0.00000 -0.16426 0.00000
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9 7PZ 0.05942 -0.04987 -0.17726 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.36769
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11 8PY 0.00000 0.00000 0.00000 0.36769 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S 0.05271 -0.05619 0.01702 0.00000 0.00000
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52 2S -0.19694 0.21341 -0.06883 0.00000 0.00000
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53 3S 0.39358 -0.43537 0.13385 0.00000 0.00000
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54 4S 0.04420 -0.06122 0.02561 0.00000 0.00000
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55 5S 0.19902 -0.30847 0.17589 0.00000 0.00000
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56 6S -0.00593 0.00128 0.02730 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 -0.16426
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58 7PY 0.00000 0.00000 0.00000 -0.16426 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 0.36769
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61 8PY 0.00000 0.00000 0.00000 0.36769 0.00000
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62 8PZ 0.10678 0.10294 -0.37992 0.00000 0.00000
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64 9PY 0.00000 0.00000 0.00000 0.14410 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 0.20550
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68 10PZ 0.01183 0.02698 -0.15893 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 0.00457
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70 11PY 0.00000 0.00000 0.00000 0.00457 0.00000
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71 11PZ -0.00402 0.00269 0.00222 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.01035 0.00172 -0.01147 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 0.01269
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89 15F-1 0.00000 0.00000 0.00000 0.01269 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00026 0.00024 0.00190 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00368
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96 16F-1 0.00000 0.00000 0.00000 0.00368 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
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|
Eigenvalues -- -0.36957 -0.36957 0.04952 0.08953 0.09181
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1 1 S 1S 0.00000 0.00000 0.00982 -0.00927 0.00000
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2 2S 0.00000 0.00000 -0.06329 0.06161 0.00000
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3 3S 0.00000 0.00000 0.02837 -0.03268 0.00000
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4 4S 0.00000 0.00000 -0.00576 -0.02515 0.00000
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5 5S 0.00000 0.00000 1.07726 -0.57336 0.00000
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6 6S 0.00000 0.00000 5.17370 1.01313 0.00000
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7 7PX 0.00000 -0.18171 0.00000 0.00000 0.04234
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8 7PY -0.18171 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.02640 0.03418 0.00000
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10 8PX 0.00000 0.42463 0.00000 0.00000 -0.01247
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11 8PY 0.42463 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 -0.10045 0.01146 0.00000
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13 9PX 0.00000 0.17053 0.00000 0.00000 -0.05685
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14 9PY 0.17053 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 -0.01724 -0.04327 0.00000
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16 10PX 0.00000 0.32324 0.00000 0.00000 -0.35711
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17 10PY 0.32324 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 -1.59658 -0.30802 0.00000
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19 11PX 0.00000 0.02910 0.00000 0.00000 0.69891
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20 11PY 0.02910 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 -2.00197 1.08974 0.00000
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22 12D 0 0.00000 0.00000 0.07250 0.04625 0.00000
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23 12D+1 0.00000 0.03073 0.00000 0.00000 0.01750
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24 12D-1 0.03073 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.02045 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.45768 -0.08045 0.00000
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33 14D+1 0.00000 -0.00039 0.00000 0.00000 0.01756
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34 14D-1 -0.00039 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00014 0.00286 0.00000
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38 15F+1 0.00000 -0.00609 0.00000 0.00000 -0.00902
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39 15F-1 -0.00609 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 -0.05642 -0.02510 0.00000
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45 16F+1 0.00000 -0.00331 0.00000 0.00000 0.00923
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46 16F-1 -0.00331 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S 0.00000 0.00000 -0.00982 -0.00927 0.00000
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52 2S 0.00000 0.00000 0.06329 0.06161 0.00000
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53 3S 0.00000 0.00000 -0.02837 -0.03268 0.00000
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54 4S 0.00000 0.00000 0.00576 -0.02515 0.00000
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55 5S 0.00000 0.00000 -1.07726 -0.57336 0.00000
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56 6S 0.00000 0.00000 -5.17370 1.01313 0.00000
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57 7PX 0.00000 0.18171 0.00000 0.00000 0.04234
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58 7PY 0.18171 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.02640 -0.03418 0.00000
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60 8PX 0.00000 -0.42463 0.00000 0.00000 -0.01247
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61 8PY -0.42463 0.00000 0.00000 0.00000 0.00000
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62 8PZ 0.00000 0.00000 -0.10045 -0.01146 0.00000
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63 9PX 0.00000 -0.17053 0.00000 0.00000 -0.05685
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64 9PY -0.17053 0.00000 0.00000 0.00000 0.00000
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65 9PZ 0.00000 0.00000 -0.01724 0.04327 0.00000
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66 10PX 0.00000 -0.32324 0.00000 0.00000 -0.35711
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67 10PY -0.32324 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 -1.59658 0.30802 0.00000
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69 11PX 0.00000 -0.02910 0.00000 0.00000 0.69891
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70 11PY -0.02910 0.00000 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 -2.00197 -1.08974 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 -0.45768 -0.08045 0.00000
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83 14D+1 0.00000 -0.00039 0.00000 0.00000 -0.01756
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84 14D-1 -0.00039 0.00000 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00014 -0.00286 0.00000
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88 15F+1 0.00000 0.00609 0.00000 0.00000 -0.00902
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89 15F-1 0.00609 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 -0.05642 0.02510 0.00000
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95 16F+1 0.00000 0.00331 0.00000 0.00000 0.00923
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96 16F-1 0.00331 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.09181 0.11160 0.11616 0.11616 0.14072
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|
1 1 S 1S 0.00000 0.01051 0.00000 0.00000 -0.02497
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2 2S 0.00000 -0.05811 0.00000 0.00000 0.04551
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3 3S 0.00000 0.05977 0.00000 0.00000 -0.31817
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4 4S 0.00000 0.02783 0.00000 0.00000 -0.06680
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5 5S 0.00000 1.12183 0.00000 0.00000 1.25036
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6 6S 0.00000 -0.73233 0.00000 0.00000 7.62459
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7 7PX 0.00000 0.00000 0.00000 0.03875 0.00000
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8 7PY 0.04234 0.00000 0.03875 0.00000 0.00000
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9 7PZ 0.00000 -0.00273 0.00000 0.00000 -0.11383
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10 8PX 0.00000 0.00000 0.00000 -0.03515 0.00000
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11 8PY -0.01247 0.00000 -0.03515 0.00000 0.00000
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12 8PZ 0.00000 -0.09803 0.00000 0.00000 0.22404
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13 9PX 0.00000 0.00000 0.00000 -0.04903 0.00000
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14 9PY -0.05685 0.00000 -0.04903 0.00000 0.00000
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15 9PZ 0.00000 0.00419 0.00000 0.00000 0.11676
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16 10PX 0.00000 0.00000 0.00000 -0.15063 0.00000
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17 10PY -0.35711 0.00000 -0.15063 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 -0.00634 0.00000
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39 15F-1 -0.00902 0.00000 -0.00634 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.09795 0.00000 0.00000 -0.09785
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45 16F+1 0.00000 0.00000 0.00000 0.03303 0.00000
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46 16F-1 0.00923 0.00000 0.03303 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S 0.00000 0.01051 0.00000 0.00000 0.02497
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52 2S 0.00000 -0.05811 0.00000 0.00000 -0.04551
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53 3S 0.00000 0.05977 0.00000 0.00000 0.31817
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54 4S 0.00000 0.02783 0.00000 0.00000 0.06680
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55 5S 0.00000 1.12183 0.00000 0.00000 -1.25036
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56 6S 0.00000 -0.73233 0.00000 0.00000 -7.62459
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57 7PX 0.00000 0.00000 0.00000 -0.03875 0.00000
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58 7PY 0.04234 0.00000 -0.03875 0.00000 0.00000
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59 7PZ 0.00000 0.00273 0.00000 0.00000 -0.11383
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60 8PX 0.00000 0.00000 0.00000 0.03515 0.00000
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61 8PY -0.01247 0.00000 0.03515 0.00000 0.00000
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62 8PZ 0.00000 0.09803 0.00000 0.00000 0.22404
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64 9PY -0.05685 0.00000 0.04903 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.15063 0.00000
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67 10PY -0.35711 0.00000 0.15063 0.00000 0.00000
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68 10PZ 0.00000 -0.14797 0.00000 0.00000 -2.17588
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69 11PX 0.00000 0.00000 0.00000 -2.02522 0.00000
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70 11PY 0.69891 0.00000 -2.02522 0.00000 0.00000
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71 11PZ 0.00000 -1.10067 0.00000 0.00000 -2.09311
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72 12D 0 0.00000 0.04863 0.00000 0.00000 -0.21572
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74 12D-1 -0.01750 0.00000 0.03750 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.03872 0.00000 0.00000 -0.04742
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78 13D+1 0.00000 0.00000 0.00000 -0.00775 0.00000
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 -0.32242 0.00000 0.00000 -0.96599
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83 14D+1 0.00000 0.00000 0.00000 -0.30552 0.00000
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84 14D-1 -0.01756 0.00000 -0.30552 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.02166 0.00000 0.00000 -0.00609
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88 15F+1 0.00000 0.00000 0.00000 0.00634 0.00000
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89 15F-1 -0.00902 0.00000 0.00634 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 -0.09795 0.00000 0.00000 -0.09785
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95 16F+1 0.00000 0.00000 0.00000 -0.03303 0.00000
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96 16F-1 0.00923 0.00000 -0.03303 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
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(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.21903 0.21903 0.22452 0.27657 0.27657
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1 1 S 1S 0.00000 0.00000 -0.00683 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.02018 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.16690 0.00000 0.00000
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4 4S 0.00000 0.00000 -0.07990 0.00000 0.00000
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5 5S 0.00000 0.00000 1.92247 0.00000 0.00000
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6 6S 0.00000 0.00000 10.68424 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 -0.02057 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 -0.02057
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9 7PZ 0.00000 0.00000 0.07831 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 -0.00818 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00818
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12 8PZ 0.00000 0.00000 -0.28771 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.03081 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.03081
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15 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.46802 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.46802
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18 10PZ 0.00000 0.00000 -4.15465 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 -0.19247 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 -0.19247
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21 11PZ 0.00000 0.00000 -2.28736 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.27406 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.03427 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.03427
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25 12D+2 0.00000 -0.00748 0.00000 0.00000 0.00000
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26 12D-2 -0.00748 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 -0.06645 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.11922 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.11922
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30 13D+2 0.00000 0.09087 0.00000 0.00000 0.00000
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31 13D-2 0.09087 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.80218 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.67175 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.67175
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35 14D+2 0.00000 0.56021 0.00000 0.00000 0.00000
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36 14D-2 0.56021 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 -0.00750 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00750
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40 15F+2 0.00000 -0.01069 0.00000 0.00000 0.00000
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41 15F-2 -0.01069 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 -0.13216 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 -0.01630 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.01630
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47 16F+2 0.00000 0.00709 0.00000 0.00000 0.00000
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48 16F-2 0.00709 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S 0.00000 0.00000 0.00683 0.00000 0.00000
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52 2S 0.00000 0.00000 0.02018 0.00000 0.00000
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53 3S 0.00000 0.00000 0.16690 0.00000 0.00000
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54 4S 0.00000 0.00000 0.07990 0.00000 0.00000
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55 5S 0.00000 0.00000 -1.92247 0.00000 0.00000
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56 6S 0.00000 0.00000 -10.68424 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 -0.02057 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 -0.02057
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59 7PZ 0.00000 0.00000 0.07831 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 -0.00818 0.00000
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61 8PY 0.00000 0.00000 0.00000 0.00000 -0.00818
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62 8PZ 0.00000 0.00000 -0.28771 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.03081 0.00000
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64 9PY 0.00000 0.00000 0.00000 0.00000 0.03081
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65 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.46802 0.00000
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.46802
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68 10PZ 0.00000 0.00000 -4.15465 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 -0.19247 0.00000
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70 11PY 0.00000 0.00000 0.00000 0.00000 -0.19247
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71 11PZ 0.00000 0.00000 -2.28736 0.00000 0.00000
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72 12D 0 0.00000 0.00000 -0.27406 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 -0.03427 0.00000
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74 12D-1 0.00000 0.00000 0.00000 0.00000 -0.03427
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75 12D+2 0.00000 -0.00748 0.00000 0.00000 0.00000
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76 12D-2 -0.00748 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.06645 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 -0.11922 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.00000 -0.11922
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80 13D+2 0.00000 0.09087 0.00000 0.00000 0.00000
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81 13D-2 0.09087 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 -0.80218 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 -0.67175 0.00000
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84 14D-1 0.00000 0.00000 0.00000 0.00000 -0.67175
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85 14D+2 0.00000 0.56021 0.00000 0.00000 0.00000
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86 14D-2 0.56021 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 -0.01560 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 -0.00750 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00750
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90 15F+2 0.00000 0.01069 0.00000 0.00000 0.00000
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91 15F-2 0.01069 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 -0.13216 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 -0.01630 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00000 -0.01630
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97 16F+2 0.00000 -0.00709 0.00000 0.00000 0.00000
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98 16F-2 -0.00709 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.31080 0.32673 0.32673 0.39368 0.39368
|
|
1 1 S 1S -0.00047 0.00000 0.00000 0.00000 0.00000
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|
2 2S -0.00288 0.00000 0.00000 0.00000 0.00000
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3 3S -0.01115 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00134 0.00000 0.00000 0.00000 0.00000
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|
5 5S 2.02727 0.00000 0.00000 0.00000 0.00000
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6 6S -0.91160 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.06289
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|
8 7PY 0.00000 0.00000 0.00000 0.06289 0.00000
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9 7PZ -0.04631 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.15971
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11 8PY 0.00000 0.00000 0.00000 -0.15971 0.00000
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12 8PZ -0.07998 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 -0.06361
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14 9PY 0.00000 0.00000 0.00000 -0.06361 0.00000
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15 9PZ 0.05434 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 -2.29669
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|
17 10PY 0.00000 0.00000 0.00000 -2.29669 0.00000
|
|
18 10PZ 0.14520 0.00000 0.00000 0.00000 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 -1.43589
|
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20 11PY 0.00000 0.00000 0.00000 -1.43589 0.00000
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|
21 11PZ 1.38906 0.00000 0.00000 0.00000 0.00000
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22 12D 0 -0.01432 0.00000 0.00000 0.00000 0.00000
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.02904
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24 12D-1 0.00000 0.00000 0.00000 0.02904 0.00000
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25 12D+2 0.00000 0.00000 -0.06238 0.00000 0.00000
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26 12D-2 0.00000 -0.06238 0.00000 0.00000 0.00000
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27 13D 0 -0.10250 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.04310
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29 13D-1 0.00000 0.00000 0.00000 0.04310 0.00000
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30 13D+2 0.00000 0.00000 0.09211 0.00000 0.00000
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31 13D-2 0.00000 0.09211 0.00000 0.00000 0.00000
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32 14D 0 -1.53253 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 2.67631
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34 14D-1 0.00000 0.00000 0.00000 2.67631 0.00000
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35 14D+2 0.00000 0.00000 1.06904 0.00000 0.00000
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36 14D-2 0.00000 1.06904 0.00000 0.00000 0.00000
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37 15F 0 -0.01786 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.05100
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39 15F-1 0.00000 0.00000 0.00000 0.05100 0.00000
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40 15F+2 0.00000 0.00000 0.01606 0.00000 0.00000
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41 15F-2 0.00000 0.01606 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.21089 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.31913
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46 16F-1 0.00000 0.00000 0.00000 -0.31913 0.00000
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47 16F+2 0.00000 0.00000 -0.04602 0.00000 0.00000
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48 16F-2 0.00000 -0.04602 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S -0.00047 0.00000 0.00000 0.00000 0.00000
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52 2S -0.00288 0.00000 0.00000 0.00000 0.00000
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53 3S -0.01115 0.00000 0.00000 0.00000 0.00000
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|
54 4S 0.00134 0.00000 0.00000 0.00000 0.00000
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|
55 5S 2.02727 0.00000 0.00000 0.00000 0.00000
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|
56 6S -0.91160 0.00000 0.00000 0.00000 0.00000
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|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.06289
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|
58 7PY 0.00000 0.00000 0.00000 -0.06289 0.00000
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|
59 7PZ 0.04631 0.00000 0.00000 0.00000 0.00000
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|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.15971
|
|
61 8PY 0.00000 0.00000 0.00000 0.15971 0.00000
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|
62 8PZ 0.07998 0.00000 0.00000 0.00000 0.00000
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|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.06361
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64 9PY 0.00000 0.00000 0.00000 0.06361 0.00000
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65 9PZ -0.05434 0.00000 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 2.29669
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67 10PY 0.00000 0.00000 0.00000 2.29669 0.00000
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68 10PZ -0.14520 0.00000 0.00000 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 1.43589
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70 11PY 0.00000 0.00000 0.00000 1.43589 0.00000
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71 11PZ -1.38906 0.00000 0.00000 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.04310
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80 13D+2 0.00000 0.00000 -0.09211 0.00000 0.00000
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81 13D-2 0.00000 -0.09211 0.00000 0.00000 0.00000
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82 14D 0 -1.53253 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 2.67631
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84 14D-1 0.00000 0.00000 0.00000 2.67631 0.00000
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85 14D+2 0.00000 0.00000 -1.06904 0.00000 0.00000
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86 14D-2 0.00000 -1.06904 0.00000 0.00000 0.00000
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87 15F 0 0.01786 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 -0.05100 0.00000
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90 15F+2 0.00000 0.00000 0.01606 0.00000 0.00000
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91 15F-2 0.00000 0.01606 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 -0.21089 0.00000 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.31913
|
|
96 16F-1 0.00000 0.00000 0.00000 0.31913 0.00000
|
|
97 16F+2 0.00000 0.00000 -0.04602 0.00000 0.00000
|
|
98 16F-2 0.00000 -0.04602 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.41032 0.51241 0.51241 0.61121 0.61514
|
|
1 1 S 1S 0.01085 0.00000 0.00000 -0.01860 0.00741
|
|
2 2S -0.17510 0.00000 0.00000 0.05457 -0.14631
|
|
3 3S -0.16980 0.00000 0.00000 -0.19927 -0.19566
|
|
4 4S -0.02674 0.00000 0.00000 -0.02451 -0.17308
|
|
5 5S 4.78783 0.00000 0.00000 3.39061 7.16884
|
|
6 6S 8.98955 0.00000 0.00000 -1.66513 12.68589
|
|
7 7PX 0.00000 0.08765 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.08765 0.00000 0.00000
|
|
9 7PZ 0.09144 0.00000 0.00000 0.02338 -0.12420
|
|
10 8PX 0.00000 -0.81952 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.81952 0.00000 0.00000
|
|
12 8PZ -0.32074 0.00000 0.00000 -1.24602 0.14887
|
|
13 9PX 0.00000 -0.02271 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.02271 0.00000 0.00000
|
|
15 9PZ -0.08118 0.00000 0.00000 0.05102 0.18152
|
|
16 10PX 0.00000 1.07848 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 1.07848 0.00000 0.00000
|
|
18 10PZ -5.55809 0.00000 0.00000 2.31963 -9.58433
|
|
19 11PX 0.00000 -0.41201 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.41201 0.00000 0.00000
|
|
21 11PZ -1.81834 0.00000 0.00000 0.53764 -2.11255
|
|
22 12D 0 0.04081 0.00000 0.00000 0.16349 1.12319
|
|
23 12D+1 0.00000 0.17122 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.17122 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.01221 0.00000 0.00000 0.10151 -0.03858
|
|
28 13D+1 0.00000 0.02334 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.02334 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 2.34149 0.00000 0.00000 -2.05171 1.99675
|
|
33 14D+1 0.00000 -0.19175 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.19175 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.02383 0.00000 0.00000 -0.04212 -0.06134
|
|
38 15F+1 0.00000 0.00436 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00436 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.16833 0.00000 0.00000 0.38340 -0.34286
|
|
45 16F+1 0.00000 -0.08563 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.08563 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S -0.01085 0.00000 0.00000 -0.01860 -0.00741
|
|
52 2S 0.17510 0.00000 0.00000 0.05457 0.14631
|
|
53 3S 0.16980 0.00000 0.00000 -0.19927 0.19566
|
|
54 4S 0.02674 0.00000 0.00000 -0.02451 0.17308
|
|
55 5S -4.78783 0.00000 0.00000 3.39061 -7.16884
|
|
56 6S -8.98955 0.00000 0.00000 -1.66513 -12.68589
|
|
57 7PX 0.00000 0.08765 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.08765 0.00000 0.00000
|
|
59 7PZ 0.09144 0.00000 0.00000 -0.02338 -0.12420
|
|
60 8PX 0.00000 -0.81952 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 -0.81952 0.00000 0.00000
|
|
62 8PZ -0.32074 0.00000 0.00000 1.24602 0.14887
|
|
63 9PX 0.00000 -0.02271 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 -0.02271 0.00000 0.00000
|
|
65 9PZ -0.08118 0.00000 0.00000 -0.05102 0.18152
|
|
66 10PX 0.00000 1.07848 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 1.07848 0.00000 0.00000
|
|
68 10PZ -5.55809 0.00000 0.00000 -2.31963 -9.58433
|
|
69 11PX 0.00000 -0.41201 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 -0.41201 0.00000 0.00000
|
|
71 11PZ -1.81834 0.00000 0.00000 -0.53764 -2.11255
|
|
72 12D 0 -0.04081 0.00000 0.00000 0.16349 -1.12319
|
|
73 12D+1 0.00000 -0.17122 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 -0.17122 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.01221 0.00000 0.00000 0.10151 0.03858
|
|
78 13D+1 0.00000 -0.02334 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 -0.02334 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -2.34149 0.00000 0.00000 -2.05171 -1.99675
|
|
83 14D+1 0.00000 0.19175 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.19175 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.02383 0.00000 0.00000 0.04212 -0.06134
|
|
88 15F+1 0.00000 0.00436 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00436 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.16833 0.00000 0.00000 -0.38340 -0.34286
|
|
95 16F+1 0.00000 -0.08563 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.08563 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.62234 0.62234 0.62750 0.62750 0.63911
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.04267
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05253
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.80572
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.06030
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.28007
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.58218
|
|
7 7PX 0.00000 0.05466 0.07890 0.00000 0.00000
|
|
8 7PY 0.05466 0.00000 0.00000 0.07890 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00912
|
|
10 8PX 0.00000 -0.35694 -0.95894 0.00000 0.00000
|
|
11 8PY -0.35694 0.00000 0.00000 -0.95894 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.32791
|
|
13 9PX 0.00000 -0.03633 -0.01553 0.00000 0.00000
|
|
14 9PY -0.03633 0.00000 0.00000 -0.01553 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00419
|
|
16 10PX 0.00000 0.57019 4.18075 0.00000 0.00000
|
|
17 10PY 0.57019 0.00000 0.00000 4.18075 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.36852
|
|
19 11PX 0.00000 -0.16105 -0.18159 0.00000 0.00000
|
|
20 11PY -0.16105 0.00000 0.00000 -0.18159 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.32309
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.45851
|
|
23 12D+1 0.00000 -0.69816 -0.30232 0.00000 0.00000
|
|
24 12D-1 -0.69816 0.00000 0.00000 -0.30232 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.04802
|
|
28 13D+1 0.00000 -0.12275 0.03194 0.00000 0.00000
|
|
29 13D-1 -0.12275 0.00000 0.00000 0.03194 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.48512
|
|
33 14D+1 0.00000 0.75846 -2.08279 0.00000 0.00000
|
|
34 14D-1 0.75846 0.00000 0.00000 -2.08279 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.01984
|
|
38 15F+1 0.00000 0.02266 -0.02892 0.00000 0.00000
|
|
39 15F-1 0.02266 0.00000 0.00000 -0.02892 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.29825
|
|
45 16F+1 0.00000 -0.03874 0.39438 0.00000 0.00000
|
|
46 16F-1 -0.03874 0.00000 0.00000 0.39438 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.04267
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 -0.05253
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 -0.80572
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 -0.06030
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 1.28007
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 -0.58218
|
|
57 7PX 0.00000 0.05466 -0.07890 0.00000 0.00000
|
|
58 7PY 0.05466 0.00000 0.00000 -0.07890 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00912
|
|
60 8PX 0.00000 -0.35694 0.95894 0.00000 0.00000
|
|
61 8PY -0.35694 0.00000 0.00000 0.95894 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.32791
|
|
63 9PX 0.00000 -0.03633 0.01553 0.00000 0.00000
|
|
64 9PY -0.03633 0.00000 0.00000 0.01553 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00419
|
|
66 10PX 0.00000 0.57019 -4.18075 0.00000 0.00000
|
|
67 10PY 0.57019 0.00000 0.00000 -4.18075 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 -0.36852
|
|
69 11PX 0.00000 -0.16105 0.18159 0.00000 0.00000
|
|
70 11PY -0.16105 0.00000 0.00000 0.18159 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.32309
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 -0.45851
|
|
73 12D+1 0.00000 0.69816 -0.30232 0.00000 0.00000
|
|
74 12D-1 0.69816 0.00000 0.00000 -0.30232 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 -0.04802
|
|
78 13D+1 0.00000 0.12275 0.03194 0.00000 0.00000
|
|
79 13D-1 0.12275 0.00000 0.00000 0.03194 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.48512
|
|
83 14D+1 0.00000 -0.75846 -2.08279 0.00000 0.00000
|
|
84 14D-1 -0.75846 0.00000 0.00000 -2.08279 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.01984
|
|
88 15F+1 0.00000 0.02266 0.02892 0.00000 0.00000
|
|
89 15F-1 0.02266 0.00000 0.00000 0.02892 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 -0.29825
|
|
95 16F+1 0.00000 -0.03874 -0.39438 0.00000 0.00000
|
|
96 16F-1 -0.03874 0.00000 0.00000 -0.39438 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.64654 0.64654 0.74327 0.74327 0.76844
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.01219
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.05638
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.09201
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00794
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.14500
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.49016
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04853
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.11873
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.01606
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.11918
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.60631
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.47538
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.73252 0.00000 -0.82905 0.00000 0.00000
|
|
26 12D-2 0.00000 0.73252 0.00000 -0.82905 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.16748
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.11018 0.00000 -0.14429 0.00000 0.00000
|
|
31 13D-2 0.00000 0.11018 0.00000 -0.14429 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.89068
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.54543 0.00000 0.92196 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.54543 0.00000 0.92196 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.05858
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.01104 0.00000 0.02407 0.00000 0.00000
|
|
41 15F-2 0.00000 0.01104 0.00000 0.02407 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.57779
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.16680 0.00000 -0.22106 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.16680 0.00000 -0.22106 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.01219
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.05638
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 -0.09201
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 -0.00794
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 1.14500
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 -0.49016
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.04853
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 -0.11873
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01606
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 -0.11918
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 0.00000 -0.60631
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72 12D 0 0.00000 0.00000 0.00000 0.00000 0.47538
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73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+2 0.73252 0.00000 0.82905 0.00000 0.00000
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76 12D-2 0.00000 0.73252 0.00000 0.82905 0.00000
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77 13D 0 0.00000 0.00000 0.00000 0.00000 0.16748
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13D+2 0.11018 0.00000 0.14429 0.00000 0.00000
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81 13D-2 0.00000 0.11018 0.00000 0.14429 0.00000
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82 14D 0 0.00000 0.00000 0.00000 0.00000 -0.89068
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83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 14D+2 -0.54543 0.00000 -0.92196 0.00000 0.00000
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86 14D-2 0.00000 -0.54543 0.00000 -0.92196 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.00000 0.05858
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88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 15F+2 -0.01104 0.00000 0.02407 0.00000 0.00000
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91 15F-2 0.00000 -0.01104 0.00000 0.02407 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 0.00000 -0.57779
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95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.16680 0.00000 -0.22106 0.00000 0.00000
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98 16F-2 0.00000 0.16680 0.00000 -0.22106 0.00000
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99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
|
|
(PHIU)-- (PHIU)-- (PIG)--V (PIG)--V (DLTG)--
|
|
Eigenvalues -- 0.77747 0.77747 0.85054 0.85054 0.86409
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1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.02689 0.00000
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8 7PY 0.00000 0.00000 0.02689 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 -0.01862 0.00000
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11 8PY 0.00000 0.00000 -0.01862 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 -0.05232 0.00000
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14 9PY 0.00000 0.00000 -0.05232 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 2.54509 0.00000
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17 10PY 0.00000 0.00000 2.54509 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.70808 0.00000
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20 11PY 0.00000 0.00000 0.70808 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.32383 0.00000
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24 12D-1 0.00000 0.00000 0.32383 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.36439
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.18627 0.00000
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29 13D-1 0.00000 0.00000 0.18627 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.04027
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 -2.19177 0.00000
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34 14D-1 0.00000 0.00000 -2.19177 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.10808
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 -0.04894 0.00000
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39 15F-1 0.00000 0.00000 -0.04894 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.07518
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 -0.08799 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 -0.08799 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.86989 0.00000
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46 16F-1 0.00000 0.00000 0.86989 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.63847
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.68131 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.68131 0.00000 0.00000 0.00000
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51 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 -0.02689 0.00000
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58 7PY 0.00000 0.00000 -0.02689 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.01862 0.00000
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61 8PY 0.00000 0.00000 0.01862 0.00000 0.00000
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62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.05232 0.00000
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64 9PY 0.00000 0.00000 0.05232 0.00000 0.00000
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65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10PX 0.00000 0.00000 0.00000 -2.54509 0.00000
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67 10PY 0.00000 0.00000 -2.54509 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11PX 0.00000 0.00000 0.00000 -0.70808 0.00000
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70 11PY 0.00000 0.00000 -0.70808 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.32383 0.00000
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74 12D-1 0.00000 0.00000 0.32383 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.36439
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76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.18627 0.00000
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79 13D-1 0.00000 0.00000 0.18627 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 0.00000 0.00000 -2.19177 0.00000
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84 14D-1 0.00000 0.00000 -2.19177 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 -0.10808
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86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.04894 0.00000
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89 15F-1 0.00000 0.00000 0.04894 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.07518
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91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 15F+3 -0.08799 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 -0.08799 0.00000 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+1 0.00000 0.00000 0.00000 -0.86989 0.00000
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96 16F-1 0.00000 0.00000 -0.86989 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.63847
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98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.68131 0.00000 0.00000 0.00000 0.00000
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|
100 16F-3 0.00000 0.68131 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
(DLTG)-- (PHIG)-- (PHIG)-- (SGU)--V (PIU)--V
|
|
Eigenvalues -- 0.86409 0.93174 0.93174 0.98182 1.11323
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.03424 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.06197 0.00000
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3 3S 0.00000 0.00000 0.00000 -0.72291 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.16159 0.00000
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5 5S 0.00000 0.00000 0.00000 5.47714 0.00000
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6 6S 0.00000 0.00000 0.00000 4.67367 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.02146
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 -0.10483 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.53435
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.01847 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00007
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.15813 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00919
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 -4.63241 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.03993
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 -0.85393 0.00000
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22 12D 0 0.00000 0.00000 0.00000 -0.27458 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.47473
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.36439 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.10095 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.03766
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.04027 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 1.83456 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.57989
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 -0.10808 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.04359 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.10850
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 -0.07518 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 -0.09984 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 -0.09984 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 -0.84663 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 1.04693
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.63847 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.87785 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.87785 0.00000 0.00000
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51 2 S 1S 0.00000 0.00000 0.00000 0.03424 0.00000
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52 2S 0.00000 0.00000 0.00000 0.06197 0.00000
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53 3S 0.00000 0.00000 0.00000 0.72291 0.00000
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54 4S 0.00000 0.00000 0.00000 0.16159 0.00000
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55 5S 0.00000 0.00000 0.00000 -5.47714 0.00000
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56 6S 0.00000 0.00000 0.00000 -4.67367 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.02146
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 -0.10483 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 -0.53435
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61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8PZ 0.00000 0.00000 0.00000 0.01847 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.00000 -0.00007
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64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9PZ 0.00000 0.00000 0.00000 0.15813 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 0.00919
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67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10PZ 0.00000 0.00000 0.00000 -4.63241 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 0.03993
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70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11PZ 0.00000 0.00000 0.00000 -0.85393 0.00000
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72 12D 0 0.00000 0.00000 0.00000 0.27458 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.47473
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74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-2 0.36439 0.00000 0.00000 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.00000 0.10095 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.03766
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80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13D-2 0.04027 0.00000 0.00000 0.00000 0.00000
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82 14D 0 0.00000 0.00000 0.00000 -1.83456 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 0.57989
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84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14D-2 -0.10808 0.00000 0.00000 0.00000 0.00000
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87 15F 0 0.00000 0.00000 0.00000 0.04359 0.00000
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88 15F+1 0.00000 0.00000 0.00000 0.00000 -0.10850
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89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 15F-2 0.07518 0.00000 0.00000 0.00000 0.00000
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92 15F+3 0.00000 0.09984 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.09984 0.00000 0.00000
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94 16F 0 0.00000 0.00000 0.00000 -0.84663 0.00000
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95 16F+1 0.00000 0.00000 0.00000 0.00000 1.04693
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96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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98 16F-2 -0.63847 0.00000 0.00000 0.00000 0.00000
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99 16F+3 0.00000 -0.87785 0.00000 0.00000 0.00000
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|
100 16F-3 0.00000 0.00000 -0.87785 0.00000 0.00000
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|
61 62 63 64 65
|
|
(PIU)--V (DLTU)-- (DLTU)-- (SGU)--V (PIG)--V
|
|
Eigenvalues -- 1.11323 1.14260 1.14260 1.19858 1.33703
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.05557 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.13292 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.24366 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.20943 0.00000
|
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5 5S 0.00000 0.00000 0.00000 1.71507 0.00000
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6 6S 0.00000 0.00000 0.00000 1.86892 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 7PY 0.02146 0.00000 0.00000 0.00000 -0.05615
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|
9 7PZ 0.00000 0.00000 0.00000 -0.05616 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 8PY -0.53435 0.00000 0.00000 0.00000 0.24288
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|
12 8PZ 0.00000 0.00000 0.00000 1.02764 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 9PY -0.00007 0.00000 0.00000 0.00000 0.07513
|
|
15 9PZ 0.00000 0.00000 0.00000 0.04912 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00919 0.00000 0.00000 0.00000 4.77826
|
|
18 10PZ 0.00000 0.00000 0.00000 -1.69674 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.03993 0.00000 0.00000 0.00000 0.28567
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|
21 11PZ 0.00000 0.00000 0.00000 -0.30162 0.00000
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22 12D 0 0.00000 0.00000 0.00000 -0.71889 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.47473 0.00000 0.00000 0.00000 -1.68839
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25 12D+2 0.00000 -0.33236 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 -0.33236 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.04383 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 -0.03766 0.00000 0.00000 0.00000 -0.16073
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30 13D+2 0.00000 -0.05782 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 -0.05782 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.36249 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 -0.57989 0.00000 0.00000 0.00000 -2.65317
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35 14D+2 0.00000 -0.59579 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 -0.59579 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 -0.10850 0.00000 0.00000 0.00000 -0.11571
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40 15F+2 0.00000 -0.12349 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 -0.12349 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.98438 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 1.04693 0.00000 0.00000 0.00000 1.94174
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47 16F+2 0.00000 1.37659 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 1.37659 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 S 1S 0.00000 0.00000 0.00000 0.05557 0.00000
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52 2S 0.00000 0.00000 0.00000 0.13292 0.00000
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53 3S 0.00000 0.00000 0.00000 1.24366 0.00000
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54 4S 0.00000 0.00000 0.00000 0.20943 0.00000
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55 5S 0.00000 0.00000 0.00000 -1.71507 0.00000
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56 6S 0.00000 0.00000 0.00000 -1.86892 0.00000
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|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.02146 0.00000 0.00000 0.00000 0.05615
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|
59 7PZ 0.00000 0.00000 0.00000 -0.05616 0.00000
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60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8PY -0.53435 0.00000 0.00000 0.00000 -0.24288
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62 8PZ 0.00000 0.00000 0.00000 1.02764 0.00000
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63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 9PY -0.00007 0.00000 0.00000 0.00000 -0.07513
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65 9PZ 0.00000 0.00000 0.00000 0.04912 0.00000
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66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10PY 0.00919 0.00000 0.00000 0.00000 -4.77826
|
|
68 10PZ 0.00000 0.00000 0.00000 -1.69674 0.00000
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69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11PY 0.03993 0.00000 0.00000 0.00000 -0.28567
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71 11PZ 0.00000 0.00000 0.00000 -0.30162 0.00000
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72 12D 0 0.00000 0.00000 0.00000 0.71889 0.00000
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73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 12D-1 -0.47473 0.00000 0.00000 0.00000 -1.68839
|
|
75 12D+2 0.00000 0.33236 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.33236 0.00000 0.00000
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77 13D 0 0.00000 0.00000 0.00000 0.04383 0.00000
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78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13D-1 0.03766 0.00000 0.00000 0.00000 -0.16073
|
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80 13D+2 0.00000 0.05782 0.00000 0.00000 0.00000
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81 13D-2 0.00000 0.00000 0.05782 0.00000 0.00000
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82 14D 0 0.00000 0.00000 0.00000 -0.36249 0.00000
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83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 14D-1 0.57989 0.00000 0.00000 0.00000 -2.65317
|
|
85 14D+2 0.00000 0.59579 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.59579 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 -0.11167 0.00000
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|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-1 -0.10850 0.00000 0.00000 0.00000 0.11571
|
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90 15F+2 0.00000 -0.12349 0.00000 0.00000 0.00000
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91 15F-2 0.00000 0.00000 -0.12349 0.00000 0.00000
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92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.98438 0.00000
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|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 1.04693 0.00000 0.00000 0.00000 -1.94174
|
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97 16F+2 0.00000 1.37659 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 1.37659 0.00000 0.00000
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|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 1.33703 1.43830 1.57522 1.96618 1.96618
|
|
1 1 S 1S 0.00000 0.06857 -0.07716 0.00000 0.00000
|
|
2 2S 0.00000 0.21997 -0.36691 0.00000 0.00000
|
|
3 3S 0.00000 1.67850 -2.19824 0.00000 0.00000
|
|
4 4S 0.00000 0.35403 -0.82126 0.00000 0.00000
|
|
5 5S 0.00000 1.21547 17.50657 0.00000 0.00000
|
|
6 6S 0.00000 -1.05776 11.69850 0.00000 0.00000
|
|
7 7PX -0.05615 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.02761 0.10170 0.00000 0.00000
|
|
10 8PX 0.24288 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.63340 -1.60974 0.00000 0.00000
|
|
13 9PX 0.07513 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.09214 -0.08837 0.00000 0.00000
|
|
16 10PX 4.77826 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 2.62797 -13.80199 0.00000 0.00000
|
|
19 11PX 0.28567 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.51415 -1.83087 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.02243 2.40013 0.00000 0.00000
|
|
23 12D+1 -1.68839 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.86487
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.86487 0.00000
|
|
27 13D 0 0.00000 -0.28255 0.08891 0.00000 0.00000
|
|
28 13D+1 -0.16073 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.92082
|
|
31 13D-2 0.00000 0.00000 0.00000 0.92082 0.00000
|
|
32 14D 0 0.00000 -2.08272 3.28912 0.00000 0.00000
|
|
33 14D+1 -2.65317 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.31253
|
|
36 14D-2 0.00000 0.00000 0.00000 0.31253 0.00000
|
|
37 15F 0 0.00000 -0.04251 -0.02700 0.00000 0.00000
|
|
38 15F+1 -0.11571 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00591
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.00591 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 1.21562 -1.00281 0.00000 0.00000
|
|
45 16F+1 1.94174 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.04445
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.04445 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.06857 0.07716 0.00000 0.00000
|
|
52 2S 0.00000 0.21997 0.36691 0.00000 0.00000
|
|
53 3S 0.00000 1.67850 2.19824 0.00000 0.00000
|
|
54 4S 0.00000 0.35403 0.82126 0.00000 0.00000
|
|
55 5S 0.00000 1.21547 -17.50657 0.00000 0.00000
|
|
56 6S 0.00000 -1.05776 -11.69850 0.00000 0.00000
|
|
57 7PX 0.05615 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.02761 0.10170 0.00000 0.00000
|
|
60 8PX -0.24288 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 1.63340 -1.60974 0.00000 0.00000
|
|
63 9PX -0.07513 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -0.09214 -0.08837 0.00000 0.00000
|
|
66 10PX -4.77826 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 -2.62797 -13.80199 0.00000 0.00000
|
|
69 11PX -0.28567 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.51415 -1.83087 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.02243 -2.40013 0.00000 0.00000
|
|
73 12D+1 -1.68839 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 -0.86487
|
|
76 12D-2 0.00000 0.00000 0.00000 -0.86487 0.00000
|
|
77 13D 0 0.00000 -0.28255 -0.08891 0.00000 0.00000
|
|
78 13D+1 -0.16073 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.92082
|
|
81 13D-2 0.00000 0.00000 0.00000 0.92082 0.00000
|
|
82 14D 0 0.00000 -2.08272 -3.28912 0.00000 0.00000
|
|
83 14D+1 -2.65317 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.31253
|
|
86 14D-2 0.00000 0.00000 0.00000 0.31253 0.00000
|
|
87 15F 0 0.00000 0.04251 -0.02700 0.00000 0.00000
|
|
88 15F+1 0.11571 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00591
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00591 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -1.21562 -1.00281 0.00000 0.00000
|
|
95 16F+1 -1.94174 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.04445
|
|
98 16F-2 0.00000 0.00000 0.00000 0.04445 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(PIU)--V (PIU)--V (SGU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.99806 1.99806 2.01276 2.04125 2.04125
|
|
1 1 S 1S 0.00000 0.00000 -0.01501 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01700 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.40381 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.50355 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 6.93512 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 4.35608 0.00000 0.00000
|
|
7 7PX 0.00000 0.02015 0.00000 0.00000 0.00000
|
|
8 7PY 0.02015 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02398 0.00000 0.00000
|
|
10 8PX 0.00000 -0.11811 0.00000 0.00000 0.00000
|
|
11 8PY -0.11811 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.29307 0.00000 0.00000
|
|
13 9PX 0.00000 -0.05829 0.00000 0.00000 0.00000
|
|
14 9PY -0.05829 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.03072 0.00000 0.00000
|
|
16 10PX 0.00000 0.03135 0.00000 0.00000 0.00000
|
|
17 10PY 0.03135 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -5.48485 0.00000 0.00000
|
|
19 11PX 0.00000 0.02152 0.00000 0.00000 0.00000
|
|
20 11PY 0.02152 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.60594 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 2.25251 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.71336 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.71336 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 1.06955
|
|
26 12D-2 0.00000 0.00000 0.00000 1.06955 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.87888 0.00000 0.00000
|
|
28 13D+1 0.00000 0.80680 0.00000 0.00000 0.00000
|
|
29 13D-1 0.80680 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.94005
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.94005 0.00000
|
|
32 14D 0 0.00000 0.00000 0.78605 0.00000 0.00000
|
|
33 14D+1 0.00000 0.25384 0.00000 0.00000 0.00000
|
|
34 14D-1 0.25384 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.42088
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.42088 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.40113 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.44054 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.44054 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.02593
|
|
41 15F-2 0.00000 0.00000 0.00000 0.02593 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.22547 0.00000 0.00000
|
|
45 16F+1 0.00000 0.38754 0.00000 0.00000 0.00000
|
|
46 16F-1 0.38754 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.20536
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.20536 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.01501 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.01700 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.40381 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.50355 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -6.93512 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -4.35608 0.00000 0.00000
|
|
57 7PX 0.00000 0.02015 0.00000 0.00000 0.00000
|
|
58 7PY 0.02015 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.02398 0.00000 0.00000
|
|
60 8PX 0.00000 -0.11811 0.00000 0.00000 0.00000
|
|
61 8PY -0.11811 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -1.29307 0.00000 0.00000
|
|
63 9PX 0.00000 -0.05829 0.00000 0.00000 0.00000
|
|
64 9PY -0.05829 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.03072 0.00000 0.00000
|
|
66 10PX 0.00000 0.03135 0.00000 0.00000 0.00000
|
|
67 10PY 0.03135 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -5.48485 0.00000 0.00000
|
|
69 11PX 0.00000 0.02152 0.00000 0.00000 0.00000
|
|
70 11PY 0.02152 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.60594 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -2.25251 0.00000 0.00000
|
|
73 12D+1 0.00000 0.71336 0.00000 0.00000 0.00000
|
|
74 12D-1 0.71336 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 -1.06955
|
|
76 12D-2 0.00000 0.00000 0.00000 -1.06955 0.00000
|
|
77 13D 0 0.00000 0.00000 0.87888 0.00000 0.00000
|
|
78 13D+1 0.00000 -0.80680 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.80680 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.94005
|
|
81 13D-2 0.00000 0.00000 0.00000 0.94005 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.78605 0.00000 0.00000
|
|
83 14D+1 0.00000 -0.25384 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.25384 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.42088
|
|
86 14D-2 0.00000 0.00000 0.00000 0.42088 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.40113 0.00000 0.00000
|
|
88 15F+1 0.00000 -0.44054 0.00000 0.00000 0.00000
|
|
89 15F-1 -0.44054 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.02593
|
|
91 15F-2 0.00000 0.00000 0.00000 0.02593 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.22547 0.00000 0.00000
|
|
95 16F+1 0.00000 0.38754 0.00000 0.00000 0.00000
|
|
96 16F-1 0.38754 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.20536
|
|
98 16F-2 0.00000 0.00000 0.00000 -0.20536 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 2.11435 2.14255 2.14255 2.21123 2.21123
|
|
1 1 S 1S 0.03727 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03279 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.85311 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.45966 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.54439 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.58767 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.22260 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.22260 0.00000 0.00000
|
|
9 7PZ 0.01962 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.45617 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.45617 0.00000 0.00000
|
|
12 8PZ -0.74882 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.61330 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.61330 0.00000 0.00000
|
|
15 9PZ -0.15507 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 2.07884 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 2.07884 0.00000 0.00000
|
|
18 10PZ 1.38131 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.35330 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.35330 0.00000 0.00000
|
|
21 11PZ 0.12065 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.89029 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -1.74138 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -1.74138 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.02714 0.00000
|
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02714
|
|
27 13D 0 0.55523 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.85251 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.85251 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00728 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00728
|
|
32 14D 0 -0.68289 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 0.00000 -0.48755 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 -0.48755 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 -0.04022 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.04022
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37 15F 0 -0.66095 0.00000 0.00000 0.00000 0.00000
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|
38 15F+1 0.00000 0.14174 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.14174 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.88542 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.88542
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F 0 1.02926 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.63899 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.63899 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.50223 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.50223
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.03727 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.03279 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.85311 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.45966 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.54439 0.00000 0.00000 0.00000 0.00000
|
|
56 6S -0.58767 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.22260 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.22260 0.00000 0.00000
|
|
59 7PZ -0.01962 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.45617 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.45617 0.00000 0.00000
|
|
62 8PZ 0.74882 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 -0.61330 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 -0.61330 0.00000 0.00000
|
|
65 9PZ 0.15507 0.00000 0.00000 0.00000 0.00000
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|
66 10PX 0.00000 -2.07884 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 -2.07884 0.00000 0.00000
|
|
68 10PZ -1.38131 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.35330 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.35330 0.00000 0.00000
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|
71 11PZ -0.12065 0.00000 0.00000 0.00000 0.00000
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|
72 12D 0 -0.89029 0.00000 0.00000 0.00000 0.00000
|
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73 12D+1 0.00000 -1.74138 0.00000 0.00000 0.00000
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|
74 12D-1 0.00000 0.00000 -1.74138 0.00000 0.00000
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|
75 12D+2 0.00000 0.00000 0.00000 -0.02714 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02714
|
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77 13D 0 0.55523 0.00000 0.00000 0.00000 0.00000
|
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78 13D+1 0.00000 0.85251 0.00000 0.00000 0.00000
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79 13D-1 0.00000 0.00000 0.85251 0.00000 0.00000
|
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80 13D+2 0.00000 0.00000 0.00000 0.00728 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00728
|
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82 14D 0 -0.68289 0.00000 0.00000 0.00000 0.00000
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83 14D+1 0.00000 -0.48755 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.48755 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 -0.04022 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 -0.04022
|
|
87 15F 0 0.66095 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 -0.14174 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 -0.14174 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 -0.88542 0.00000
|
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91 15F-2 0.00000 0.00000 0.00000 0.00000 -0.88542
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -1.02926 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 -0.63899 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.63899 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.50223 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.50223
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(PIU)--V (PIU)--V (SGG)--V (PHIU)-- (PHIU)--
|
|
Eigenvalues -- 2.23908 2.23908 2.24560 2.28180 2.28180
|
|
1 1 S 1S 0.00000 0.00000 -0.02645 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02557 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.60023 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.27114 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.51024 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.50141 0.00000 0.00000
|
|
7 7PX -0.09802 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.09802 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.34800 0.00000 0.00000
|
|
10 8PX -0.27049 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.27049 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 1.75687 0.00000 0.00000
|
|
13 9PX 0.31386 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.31386 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.98984 0.00000 0.00000
|
|
16 10PX 0.28430 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.28430 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.64172 0.00000 0.00000
|
|
19 11PX -0.09569 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.09569 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.15938 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.81510 0.00000 0.00000
|
|
23 12D+1 -0.48365 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.48365 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.61485 0.00000 0.00000
|
|
28 13D+1 0.48904 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.48904 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.50494 0.00000 0.00000
|
|
33 14D+1 0.33729 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.33729 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.29267 0.00000 0.00000
|
|
38 15F+1 0.71645 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.71645 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.88570
|
|
43 15F-3 0.00000 0.00000 0.00000 0.88570 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.30745 0.00000 0.00000
|
|
45 16F+1 -0.56250 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.56250 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.43707
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.43707 0.00000
|
|
51 2 S 1S 0.00000 0.00000 -0.02645 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.02557 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.60023 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.27114 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -0.51024 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.50141 0.00000 0.00000
|
|
57 7PX -0.09802 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.09802 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.34800 0.00000 0.00000
|
|
60 8PX -0.27049 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 -0.27049 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -1.75687 0.00000 0.00000
|
|
63 9PX 0.31386 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.31386 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.98984 0.00000 0.00000
|
|
66 10PX 0.28430 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.28430 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 1.64172 0.00000 0.00000
|
|
69 11PX -0.09569 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 -0.09569 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.15938 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.81510 0.00000 0.00000
|
|
73 12D+1 0.48365 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.48365 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -0.61485 0.00000 0.00000
|
|
78 13D+1 -0.48904 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 -0.48904 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.50494 0.00000 0.00000
|
|
83 14D+1 -0.33729 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 -0.33729 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.29267 0.00000 0.00000
|
|
88 15F+1 0.71645 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.71645 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.88570
|
|
93 15F-3 0.00000 0.00000 0.00000 0.88570 0.00000
|
|
94 16F 0 0.00000 0.00000 0.30745 0.00000 0.00000
|
|
95 16F+1 -0.56250 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.56250 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 -0.43707
|
|
100 16F-3 0.00000 0.00000 0.00000 -0.43707 0.00000
|
|
86 87 88 89 90
|
|
(PIU)--V (PIU)--V (PHIG)-- (PHIG)-- (DLTU)--
|
|
Eigenvalues -- 2.30990 2.30990 2.35583 2.35583 2.52629
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.45625 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.45625 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 1.53760 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 1.53760 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -1.35210 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.35210 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.65342 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.65342 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.16410 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.16410 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.05333 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.05333 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.02886
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.06895 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.06895 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.01342
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.08781 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.08781 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.34620
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.21032 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.21032 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.97909
|
|
42 15F+3 0.00000 0.00000 0.00000 0.91549 0.00000
|
|
43 15F-3 0.00000 0.00000 0.91549 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.30296 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.30296 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.80775
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.56323 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.56323 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.45625 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.45625 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 1.53760 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 1.53760 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX -1.35210 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 -1.35210 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX -0.65342 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 -0.65342 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.16410 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.16410 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.05333 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.05333 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02886
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 -0.06895 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 -0.06895 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 -0.01342
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 -0.08781 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 -0.08781 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 -0.34620
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.21032 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.21032 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.97909
|
|
92 15F+3 0.00000 0.00000 0.00000 -0.91549 0.00000
|
|
93 15F-3 0.00000 0.00000 -0.91549 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 -0.30296 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.30296 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 -0.80775
|
|
99 16F+3 0.00000 0.00000 0.00000 0.56323 0.00000
|
|
100 16F-3 0.00000 0.00000 0.56323 0.00000 0.00000
|
|
91 92 93 94 95
|
|
(DLTU)-- (PIG)--V (PIG)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 2.52629 2.57014 2.57014 2.68743 2.88635
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.01058 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.12864 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.01956 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.24115 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 2.86676 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 1.58245 0.00000
|
|
7 7PX 0.00000 0.00000 -0.36147 0.00000 -0.21601
|
|
8 7PY 0.00000 -0.36147 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.18513 0.00000
|
|
10 8PX 0.00000 0.00000 -1.56922 0.00000 -1.04791
|
|
11 8PY 0.00000 -1.56922 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.78607 0.00000
|
|
13 9PX 0.00000 0.00000 1.14427 0.00000 0.73495
|
|
14 9PY 0.00000 1.14427 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.50096 0.00000
|
|
16 10PX 0.00000 0.00000 -1.65098 0.00000 1.42532
|
|
17 10PY 0.00000 -1.65098 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -2.02886 0.00000
|
|
19 11PX 0.00000 0.00000 -0.20581 0.00000 0.17343
|
|
20 11PY 0.00000 -0.20581 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.26806 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.60689 0.00000
|
|
23 12D+1 0.00000 0.00000 1.68569 0.00000 0.61816
|
|
24 12D-1 0.00000 1.68569 0.00000 0.00000 0.00000
|
|
25 12D+2 0.02886 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.40636 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.56129 0.00000 -0.11068
|
|
29 13D-1 0.00000 -0.56129 0.00000 0.00000 0.00000
|
|
30 13D+2 0.01342 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.64742 0.00000
|
|
33 14D+1 0.00000 0.00000 0.95508 0.00000 -0.97197
|
|
34 14D-1 0.00000 0.95508 0.00000 0.00000 0.00000
|
|
35 14D+2 0.34620 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.97533 0.00000
|
|
38 15F+1 0.00000 0.00000 0.43922 0.00000 -1.02703
|
|
39 15F-1 0.00000 0.43922 0.00000 0.00000 0.00000
|
|
40 15F+2 0.97909 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.86552 0.00000
|
|
45 16F+1 0.00000 0.00000 -1.23474 0.00000 0.44097
|
|
46 16F-1 0.00000 -1.23474 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.80775 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.01058 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 -0.12864 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.01956 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.24115 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -2.86676 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -1.58245 0.00000
|
|
57 7PX 0.00000 0.00000 0.36147 0.00000 0.21601
|
|
58 7PY 0.00000 0.36147 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.18513 0.00000
|
|
60 8PX 0.00000 0.00000 1.56922 0.00000 1.04791
|
|
61 8PY 0.00000 1.56922 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.78607 0.00000
|
|
63 9PX 0.00000 0.00000 -1.14427 0.00000 -0.73495
|
|
64 9PY 0.00000 -1.14427 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.50096 0.00000
|
|
66 10PX 0.00000 0.00000 1.65098 0.00000 -1.42532
|
|
67 10PY 0.00000 1.65098 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 -2.02886 0.00000
|
|
69 11PX 0.00000 0.00000 0.20581 0.00000 -0.17343
|
|
70 11PY 0.00000 0.20581 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.26806 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -0.60689 0.00000
|
|
73 12D+1 0.00000 0.00000 1.68569 0.00000 0.61816
|
|
74 12D-1 0.00000 1.68569 0.00000 0.00000 0.00000
|
|
75 12D+2 -0.02886 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.40636 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.56129 0.00000 -0.11068
|
|
79 13D-1 0.00000 -0.56129 0.00000 0.00000 0.00000
|
|
80 13D+2 -0.01342 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -0.64742 0.00000
|
|
83 14D+1 0.00000 0.00000 0.95508 0.00000 -0.97197
|
|
84 14D-1 0.00000 0.95508 0.00000 0.00000 0.00000
|
|
85 14D+2 -0.34620 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.97533 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.43922 0.00000 1.02703
|
|
89 15F-1 0.00000 -0.43922 0.00000 0.00000 0.00000
|
|
90 15F+2 0.97909 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -0.86552 0.00000
|
|
95 16F+1 0.00000 0.00000 1.23474 0.00000 -0.44097
|
|
96 16F-1 0.00000 1.23474 0.00000 0.00000 0.00000
|
|
97 16F+2 -0.80775 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
(PIG)--V (SGG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.88635 2.92456 3.92870 4.90024 5.68321
|
|
1 1 S 1S 0.00000 -0.01949 -0.03759 0.06299 -0.07724
|
|
2 2S 0.00000 0.01770 -0.57522 2.44122 -2.65265
|
|
3 3S 0.00000 -0.37184 -1.83707 4.62952 -5.14962
|
|
4 4S 0.00000 -0.13771 -0.75427 -2.82825 3.07280
|
|
5 5S 0.00000 0.91445 19.09068 -1.14638 11.21062
|
|
6 6S 0.00000 -0.33606 7.96079 -0.29051 6.30125
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.21601 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.34955 -0.62185 -0.04705 0.05598
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -1.04791 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.84922 -6.45658 -1.25338 0.55308
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.73495 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 1.08708 2.36763 0.05124 -0.26660
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 1.42532 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.44323 -12.05969 1.99432 -7.95135
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.17343 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.17495 -1.16068 0.20753 -1.01772
|
|
22 12D 0 0.00000 0.69394 4.40402 -0.68708 0.38645
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.61816 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.60613 -0.06874 0.31503 -0.20236
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.11068 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.53981 2.55345 -1.27275 2.10372
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.97197 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.47786 -0.91853 -0.09196 0.29124
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -1.02703 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.13226 -0.90174 0.96725 -0.32336
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.44097 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 -0.01949 0.03759 0.06299 0.07724
|
|
52 2S 0.00000 0.01770 0.57522 2.44122 2.65265
|
|
53 3S 0.00000 -0.37184 1.83707 4.62952 5.14962
|
|
54 4S 0.00000 -0.13771 0.75427 -2.82825 -3.07280
|
|
55 5S 0.00000 0.91445 -19.09068 -1.14638 -11.21062
|
|
56 6S 0.00000 -0.33606 -7.96079 -0.29051 -6.30125
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.21601 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.34955 -0.62185 0.04705 0.05598
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 1.04791 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.84922 -6.45658 1.25338 0.55308
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY -0.73495 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -1.08708 2.36763 -0.05124 -0.26660
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY -1.42532 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 -0.44323 -12.05969 -1.99432 -7.95135
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY -0.17343 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.17495 -1.16068 -0.20753 -1.01772
|
|
72 12D 0 0.00000 0.69394 -4.40402 -0.68708 -0.38645
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.61816 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.60613 0.06874 0.31503 0.20236
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.11068 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.53981 -2.55345 -1.27275 -2.10372
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.97197 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.47786 -0.91853 0.09196 0.29124
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 1.02703 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.13226 -0.90174 -0.96725 -0.32336
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 -0.44097 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08140
|
|
2 2S -0.29348 1.06206
|
|
3 3S 0.05038 -0.18863 0.36245
|
|
4 4S -0.01372 0.04501 0.04685 0.01119
|
|
5 5S 0.03029 -0.11521 0.23614 0.03228 0.16601
|
|
6 6S 0.00048 -0.00165 0.00077 0.00026 0.00330
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00299 0.01264 -0.02296 -0.00711 -0.02159
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00608 -0.02572 0.05364 0.01144 0.07715
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00326 -0.01274 0.02299 0.00454 0.03314
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00354 -0.01422 0.02837 0.00523 0.03377
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00028 -0.00106 0.00246 0.00030 0.00123
|
|
22 12D 0 0.00034 -0.00077 0.00018 -0.00054 -0.00449
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00002 0.00015 0.00035 -0.00048 -0.00495
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00048 0.00173 -0.00301 -0.00037 -0.00197
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00028 0.00090 -0.00179 -0.00006 0.00048
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00005 0.00020 -0.00025 -0.00004 -0.00034
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S -0.00011 0.00046 -0.00156 -0.00056 -0.00415
|
|
52 2S 0.00046 -0.00198 0.00659 0.00230 0.01525
|
|
53 3S -0.00156 0.00659 -0.01673 -0.00580 -0.03242
|
|
54 4S -0.00056 0.00230 -0.00580 -0.00118 -0.00550
|
|
55 5S -0.00415 0.01525 -0.03242 -0.00550 -0.02491
|
|
56 6S -0.00010 -0.00005 0.00187 0.00059 0.00393
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00285 0.00977 -0.02153 -0.00182 0.01463
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00460 -0.01589 0.03599 0.00137 -0.01398
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00214 -0.00724 0.01526 0.00057 -0.00443
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00091 0.00373 -0.00487 -0.00181 -0.01744
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00010 0.00028 -0.00011 0.00006 0.00041
|
|
72 12D 0 0.00101 -0.00395 0.00949 0.00089 0.00195
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00129 -0.00467 0.00977 0.00083 0.00175
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-1 0.00000 -0.00032 0.00000 0.00000 -0.00008
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00003
|
|
72 12D 0 -0.00014 0.00189
|
|
73 12D+1 0.00000 0.00000 0.00246
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00246
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00016 0.00205 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00170 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00006 0.00066 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00068 0.00000 0.00000
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|
89 15F-1 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00227
|
|
78 13D+1 0.00000 0.00000 0.00117
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00117
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00073 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00006
|
|
83 14D+1 0.00000 0.00000 0.00002
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00002
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00024
|
|
88 15F+1 0.00000 0.00000 0.00020
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00020
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00003
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08140
|
|
2 2S -0.29348 1.06206
|
|
3 3S 0.05038 -0.18863 0.36245
|
|
4 4S -0.01372 0.04501 0.04685 0.01119
|
|
5 5S 0.03029 -0.11521 0.23614 0.03228 0.16601
|
|
6 6S 0.00048 -0.00165 0.00077 0.00026 0.00330
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00299 0.01264 -0.02296 -0.00711 -0.02159
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00608 -0.02572 0.05364 0.01144 0.07715
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00326 -0.01274 0.02299 0.00454 0.03314
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00354 -0.01422 0.02837 0.00523 0.03377
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00028 -0.00106 0.00246 0.00030 0.00123
|
|
22 12D 0 0.00034 -0.00077 0.00018 -0.00054 -0.00449
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00002 0.00015 0.00035 -0.00048 -0.00495
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00048 0.00173 -0.00301 -0.00037 -0.00197
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00028 0.00090 -0.00179 -0.00006 0.00048
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00005 0.00020 -0.00025 -0.00004 -0.00034
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S -0.00011 0.00046 -0.00156 -0.00056 -0.00415
|
|
52 2S 0.00046 -0.00198 0.00659 0.00230 0.01525
|
|
53 3S -0.00156 0.00659 -0.01673 -0.00580 -0.03242
|
|
54 4S -0.00056 0.00230 -0.00580 -0.00118 -0.00550
|
|
55 5S -0.00415 0.01525 -0.03242 -0.00550 -0.02491
|
|
56 6S -0.00010 -0.00005 0.00187 0.00059 0.00393
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00285 0.00977 -0.02153 -0.00182 0.01463
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00460 -0.01589 0.03599 0.00137 -0.01398
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00214 -0.00724 0.01526 0.00057 -0.00443
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00091 0.00373 -0.00487 -0.00181 -0.01744
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00010 0.00028 -0.00011 0.00006 0.00041
|
|
72 12D 0 0.00101 -0.00395 0.00949 0.00089 0.00195
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00129 -0.00467 0.00977 0.00083 0.00175
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00051 0.00178 -0.00290 -0.00034 -0.00197
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00042 -0.00157 0.00329 0.00027 0.00057
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00006 0.00008 0.00046 0.00010 0.00044
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00081
|
|
7 7PX 0.00000 0.97040
|
|
8 7PY 0.00000 0.00000 0.97040
|
|
9 7PZ -0.00254 0.00000 0.00000 0.97941
|
|
10 8PX 0.00000 -0.06649 0.00000 0.00000 0.13524
|
|
11 8PY 0.00000 0.00000 -0.06649 0.00000 0.00000
|
|
12 8PZ 0.01083 0.00000 0.00000 -0.08865 0.00000
|
|
13 9PX 0.00000 0.03620 0.00000 0.00000 0.05260
|
|
14 9PY 0.00000 0.00000 0.03620 0.00000 0.00000
|
|
15 9PZ 0.00460 0.00000 0.00000 0.02966 0.00000
|
|
16 10PX 0.00000 -0.03181 0.00000 0.00000 0.07555
|
|
17 10PY 0.00000 0.00000 -0.03181 0.00000 0.00000
|
|
18 10PZ 0.00433 0.00000 0.00000 -0.03480 0.00000
|
|
19 11PX 0.00000 -0.00138 0.00000 0.00000 0.00168
|
|
20 11PY 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
21 11PZ -0.00009 0.00000 0.00000 0.00001 0.00000
|
|
22 12D 0 -0.00104 0.00000 0.00000 0.01158 0.00000
|
|
23 12D+1 0.00000 0.00765 0.00000 0.00000 -0.01433
|
|
24 12D-1 0.00000 0.00000 0.00765 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00119 0.00000 0.00000 0.00783 0.00000
|
|
28 13D+1 0.00000 0.00383 0.00000 0.00000 -0.01008
|
|
29 13D-1 0.00000 0.00000 0.00383 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00007 0.00000 0.00000 0.00110 0.00000
|
|
33 14D+1 0.00000 0.00065 0.00000 0.00000 -0.00168
|
|
34 14D-1 0.00000 0.00000 0.00065 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00037 0.00000 0.00000 -0.00287 0.00000
|
|
38 15F+1 0.00000 -0.00204 0.00000 0.00000 0.00467
|
|
39 15F-1 0.00000 0.00000 -0.00204 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00006 0.00000 0.00000 -0.00061 0.00000
|
|
45 16F+1 0.00000 -0.00107 0.00000 0.00000 0.00136
|
|
46 16F-1 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S -0.00010 0.00000 0.00000 0.00285 0.00000
|
|
52 2S -0.00005 0.00000 0.00000 -0.00977 0.00000
|
|
53 3S 0.00187 0.00000 0.00000 0.02153 0.00000
|
|
54 4S 0.00059 0.00000 0.00000 0.00182 0.00000
|
|
55 5S 0.00393 0.00000 0.00000 -0.01463 0.00000
|
|
56 6S 0.00076 0.00000 0.00000 -0.00910 0.00000
|
|
57 7PX 0.00000 0.02705 0.00000 0.00000 -0.05983
|
|
58 7PY 0.00000 0.00000 0.02705 0.00000 0.00000
|
|
59 7PZ 0.00910 0.00000 0.00000 -0.03234 0.00000
|
|
60 8PX 0.00000 -0.05983 0.00000 0.00000 0.13519
|
|
61 8PY 0.00000 0.00000 -0.05983 0.00000 0.00000
|
|
62 8PZ -0.01119 0.00000 0.00000 0.06459 0.00000
|
|
63 9PX 0.00000 -0.02387 0.00000 0.00000 0.05302
|
|
64 9PY 0.00000 0.00000 -0.02387 0.00000 0.00000
|
|
65 9PZ -0.00428 0.00000 0.00000 0.02833 0.00000
|
|
66 10PX 0.00000 -0.03349 0.00000 0.00000 0.07556
|
|
67 10PY 0.00000 0.00000 -0.03349 0.00000 0.00000
|
|
68 10PZ -0.00448 0.00000 0.00000 0.01966 0.00000
|
|
69 11PX 0.00000 -0.00069 0.00000 0.00000 0.00168
|
|
70 11PY 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
71 11PZ 0.00008 0.00000 0.00000 -0.00121 0.00000
|
|
72 12D 0 -0.00112 0.00000 0.00000 0.00412 0.00000
|
|
73 12D+1 0.00000 -0.00540 0.00000 0.00000 0.01432
|
|
74 12D-1 0.00000 0.00000 -0.00540 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00121 0.00000 0.00000 0.00762 0.00000
|
|
78 13D+1 0.00000 -0.00459 0.00000 0.00000 0.01008
|
|
79 13D-1 0.00000 0.00000 -0.00459 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00001
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16280
|
|
2 2S -0.15739 2.12411
|
|
3 3S -0.00394 -0.05502 0.72491
|
|
4 4S -0.00368 0.06501 0.06605 0.02238
|
|
5 5S 0.00222 -0.05935 0.40451 0.03823 0.33201
|
|
6 6S 0.00002 -0.00043 0.00086 0.00017 0.00556
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
52 2S 0.00000 0.00000 0.00013 0.00000 0.00151
|
|
53 3S 0.00000 0.00013 -0.00429 -0.00051 -0.01660
|
|
54 4S 0.00000 0.00000 -0.00051 -0.00001 -0.00149
|
|
55 5S -0.00005 0.00151 -0.01660 -0.00149 -0.02101
|
|
56 6S 0.00000 -0.00001 0.00120 0.00021 0.00413
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00035 0.00000 0.00051
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00004 -0.00123 0.01864 0.00035 -0.00852
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -0.00001 0.00226 0.00002 -0.00098
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00003 0.00098 -0.00485 -0.00116 -0.02071
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00005 -0.00008 0.00003 0.00045
|
|
72 12D 0 0.00003 -0.00089 0.00672 0.00048 0.00099
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00003 0.00176 0.00005 0.00022
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00002 0.00061 -0.00292 -0.00026 -0.00180
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00011 0.00092 0.00006 0.00006
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00003 0.00032 0.00008 0.00015
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00161
|
|
7 7PX 0.00000 1.97382
|
|
8 7PY 0.00000 0.00000 1.97382
|
|
9 7PZ 0.00000 0.00000 0.00000 1.95882
|
|
10 8PX 0.00000 -0.03176 0.00000 0.00000 0.45078
|
|
11 8PY 0.00000 0.00000 -0.03176 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02680 0.00000
|
|
13 9PX 0.00000 0.01892 0.00000 0.00000 0.13017
|
|
14 9PY 0.00000 0.00000 0.01892 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.02712 0.00000
|
|
16 10PX 0.00000 -0.00691 0.00000 0.00000 0.20440
|
|
17 10PY 0.00000 0.00000 -0.00691 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00393 0.00000
|
|
19 11PX 0.00000 -0.00012 0.00000 0.00000 0.00431
|
|
20 11PY 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00120 0.00000 0.00000 -0.00035 0.00000
|
|
54 4S 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00413 0.00000 0.00000 0.00051 0.00000
|
|
56 6S 0.00109 0.00000 0.00000 0.00017 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 -0.00017 0.00000 0.00000 0.01105
|
|
61 8PY 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
62 8PZ -0.00393 0.00000 0.00000 -0.00349 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00117
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00051 0.00000 0.00000 -0.00006 0.00000
|
|
66 10PX 0.00000 -0.00012 0.00000 0.00000 0.00337
|
|
67 10PY 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
68 10PZ -0.00382 0.00000 0.00000 -0.00098 0.00000
|
|
69 11PX 0.00000 0.00004 0.00000 0.00000 -0.00163
|
|
70 11PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
71 11PZ 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 -0.00016 0.00000 0.00000 -0.00044 0.00000
|
|
73 12D+1 0.00000 -0.00034 0.00000 0.00000 0.01246
|
|
74 12D-1 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00003 0.00000 0.00000 -0.00006 0.00000
|
|
78 13D+1 0.00000 -0.00001 0.00000 0.00000 0.00201
|
|
79 13D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00004 0.00000 0.00000 0.00004 0.00000
|
|
83 14D+1 0.00000 -0.00004 0.00000 0.00000 0.00138
|
|
84 14D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
88 15F+1 0.00000 -0.00004 0.00000 0.00000 0.00187
|
|
89 15F-1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
95 16F+1 0.00000 -0.00003 0.00000 0.00000 0.00184
|
|
96 16F-1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.45078
|
|
12 8PZ 0.00000 0.33292
|
|
13 9PX 0.00000 0.00000 0.07821
|
|
14 9PY 0.13017 0.00000 0.00000 0.07821
|
|
15 9PZ 0.00000 0.09856 0.00000 0.00000 0.06355
|
|
16 10PX 0.00000 0.00000 0.03628 0.00000 0.00000
|
|
17 10PY 0.20440 0.00000 0.00000 0.03628 0.00000
|
|
18 10PZ 0.00000 0.09144 0.00000 0.00000 0.01645
|
|
19 11PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
20 11PY 0.00431 0.00000 0.00000 0.00058 0.00000
|
|
21 11PZ 0.00000 -0.00054 0.00000 0.00000 -0.00008
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00123 0.00000 0.00000 -0.00001
|
|
53 3S 0.00000 0.01864 0.00000 0.00000 0.00226
|
|
54 4S 0.00000 0.00035 0.00000 0.00000 0.00002
|
|
55 5S 0.00000 -0.00852 0.00000 0.00000 -0.00098
|
|
56 6S 0.00000 -0.00393 0.00000 0.00000 -0.00051
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00349 0.00000 0.00000 -0.00006
|
|
60 8PX 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
61 8PY 0.01105 0.00000 0.00000 0.00117 0.00000
|
|
62 8PZ 0.00000 0.11415 0.00000 0.00000 0.02108
|
|
63 9PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
64 9PY 0.00117 0.00000 0.00000 0.00004 0.00000
|
|
65 9PZ 0.00000 0.02108 0.00000 0.00000 0.00169
|
|
66 10PX 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
67 10PY 0.00337 0.00000 0.00000 0.00037 0.00000
|
|
68 10PZ 0.00000 0.03256 0.00000 0.00000 0.00670
|
|
69 11PX 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
70 11PY -0.00163 0.00000 0.00000 -0.00022 0.00000
|
|
71 11PZ 0.00000 0.00010 0.00000 0.00000 0.00001
|
|
72 12D 0 0.00000 0.00910 0.00000 0.00000 0.00307
|
|
73 12D+1 0.00000 0.00000 0.00216 0.00000 0.00000
|
|
74 12D-1 0.01246 0.00000 0.00000 0.00216 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00528 0.00000 0.00000 0.00094
|
|
78 13D+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
79 13D-1 0.00201 0.00000 0.00000 0.00016 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
83 14D+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
84 14D-1 0.00138 0.00000 0.00000 0.00023 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00158 0.00000 0.00000 0.00079
|
|
88 15F+1 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
89 15F-1 0.00187 0.00000 0.00000 0.00036 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00010 0.00000 0.00000 -0.00008
|
|
95 16F+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
96 16F-1 0.00184 0.00000 0.00000 0.00046 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
65 9PZ 0.00000 0.09856 0.00000 0.00000 0.06355
|
|
66 10PX 0.00000 0.00000 0.03628 0.00000 0.00000
|
|
67 10PY 0.20440 0.00000 0.00000 0.03628 0.00000
|
|
68 10PZ 0.00000 0.09144 0.00000 0.00000 0.01645
|
|
69 11PX 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
70 11PY 0.00431 0.00000 0.00000 0.00058 0.00000
|
|
71 11PZ 0.00000 -0.00054 0.00000 0.00000 -0.00008
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.18895
|
|
67 10PY 0.00000 0.18895
|
|
68 10PZ 0.00000 0.00000 0.05243
|
|
69 11PX 0.00767 0.00000 0.00000 0.00089
|
|
70 11PY 0.00000 0.00767 0.00000 0.00000 0.00089
|
|
71 11PZ 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00006
|
|
72 12D 0 0.00000 0.00378
|
|
73 12D+1 0.00000 0.00000 0.00398
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00398
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00245 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00165 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00453
|
|
78 13D+1 0.00000 0.00000 0.00192
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00192
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00012
|
|
83 14D+1 0.00000 0.00000 0.00004
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00004
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00048
|
|
88 15F+1 0.00000 0.00000 0.00036
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00036
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00001
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00004
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 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 1.91798 0.95899 0.95899 0.00000
|
|
3 3S 1.13972 0.56986 0.56986 0.00000
|
|
4 4S 0.18601 0.09301 0.09301 0.00000
|
|
5 5S 0.66003 0.33002 0.33002 0.00000
|
|
6 6S 0.00619 0.00310 0.00310 0.00000
|
|
7 7PX 1.95324 0.97904 0.97420 0.00484
|
|
8 7PY 1.95324 0.97904 0.97420 0.00484
|
|
9 7PZ 1.95051 0.97526 0.97526 0.00000
|
|
10 8PX 0.79124 0.52958 0.26166 0.26792
|
|
11 8PY 0.79124 0.52958 0.26166 0.26792
|
|
12 8PZ 0.68120 0.34060 0.34060 0.00000
|
|
13 9PX 0.26888 0.17397 0.09491 0.07906
|
|
14 9PY 0.26888 0.17397 0.09491 0.07906
|
|
15 9PZ 0.24054 0.12027 0.12027 0.00000
|
|
16 10PX 0.43218 0.28269 0.14949 0.13320
|
|
17 10PY 0.43218 0.28269 0.14949 0.13320
|
|
18 10PZ 0.17529 0.08764 0.08764 0.00000
|
|
19 11PX 0.00740 0.00542 0.00199 0.00343
|
|
20 11PY 0.00740 0.00542 0.00199 0.00343
|
|
21 11PZ -0.00021 -0.00010 -0.00010 0.00000
|
|
22 12D 0 0.02606 0.01303 0.01303 0.00000
|
|
23 12D+1 0.02974 0.01904 0.01071 0.00833
|
|
24 12D-1 0.02974 0.01904 0.01071 0.00833
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01664 0.00832 0.00832 0.00000
|
|
28 13D+1 0.00757 0.00467 0.00290 0.00177
|
|
29 13D-1 0.00757 0.00467 0.00290 0.00177
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00448 -0.00224 -0.00224 0.00000
|
|
33 14D+1 0.00306 0.00145 0.00161 -0.00017
|
|
34 14D-1 0.00306 0.00145 0.00161 -0.00017
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00393 0.00197 0.00197 0.00000
|
|
38 15F+1 0.00350 0.00205 0.00145 0.00059
|
|
39 15F-1 0.00350 0.00205 0.00145 0.00059
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00060 0.00030 0.00030 0.00000
|
|
45 16F+1 0.00317 0.00210 0.00107 0.00102
|
|
46 16F-1 0.00317 0.00210 0.00107 0.00102
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
51 2 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
52 2S 1.91798 0.95899 0.95899 0.00000
|
|
53 3S 1.13972 0.56986 0.56986 0.00000
|
|
54 4S 0.18601 0.09301 0.09301 0.00000
|
|
55 5S 0.66003 0.33002 0.33002 0.00000
|
|
56 6S 0.00619 0.00310 0.00310 0.00000
|
|
57 7PX 1.95324 0.97904 0.97420 0.00484
|
|
58 7PY 1.95324 0.97904 0.97420 0.00484
|
|
59 7PZ 1.95051 0.97526 0.97526 0.00000
|
|
60 8PX 0.79124 0.52958 0.26166 0.26792
|
|
61 8PY 0.79124 0.52958 0.26166 0.26792
|
|
62 8PZ 0.68120 0.34060 0.34060 0.00000
|
|
63 9PX 0.26888 0.17397 0.09491 0.07906
|
|
64 9PY 0.26888 0.17397 0.09491 0.07906
|
|
65 9PZ 0.24054 0.12027 0.12027 0.00000
|
|
66 10PX 0.43218 0.28269 0.14949 0.13320
|
|
67 10PY 0.43218 0.28269 0.14949 0.13320
|
|
68 10PZ 0.17529 0.08764 0.08764 0.00000
|
|
69 11PX 0.00740 0.00542 0.00199 0.00343
|
|
70 11PY 0.00740 0.00542 0.00199 0.00343
|
|
71 11PZ -0.00021 -0.00010 -0.00010 0.00000
|
|
72 12D 0 0.02606 0.01303 0.01303 0.00000
|
|
73 12D+1 0.02974 0.01904 0.01071 0.00833
|
|
74 12D-1 0.02974 0.01904 0.01071 0.00833
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.01664 0.00832 0.00832 0.00000
|
|
78 13D+1 0.00757 0.00467 0.00290 0.00177
|
|
79 13D-1 0.00757 0.00467 0.00290 0.00177
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00448 -0.00224 -0.00224 0.00000
|
|
83 14D+1 0.00306 0.00145 0.00161 -0.00017
|
|
84 14D-1 0.00306 0.00145 0.00161 -0.00017
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00393 0.00197 0.00197 0.00000
|
|
88 15F+1 0.00350 0.00205 0.00145 0.00059
|
|
89 15F-1 0.00350 0.00205 0.00145 0.00059
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00060 0.00030 0.00030 0.00000
|
|
95 16F+1 0.00317 0.00210 0.00107 0.00102
|
|
96 16F-1 0.00317 0.00210 0.00107 0.00102
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 S 15.658807 0.341193
|
|
2 S 0.341193 15.658807
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 S 1.295170 -0.295170
|
|
2 S -0.295170 1.295170
|
|
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>= 161.5523
|
|
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= -26.3327 YY= -26.3327 ZZ= -24.1308
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7340 YY= -0.7340 ZZ= 1.4679
|
|
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= -35.6991 YYYY= -35.6991 ZZZZ= -161.5008 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.8997 XXZZ= -35.5093 YYZZ= -35.5093
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.084642117266D+01 E-N=-2.034873211633D+03 KE= 7.949230751981D+02
|
|
Symmetry AG KE= 3.236109797798D+02
|
|
Symmetry B1G KE= 5.315997594645D-34
|
|
Symmetry B2G KE= 3.717984412482D+01
|
|
Symmetry B3G KE= 3.717984412482D+01
|
|
Symmetry AU KE= 8.444477969910D-33
|
|
Symmetry B1U KE= 3.201765924478D+02
|
|
Symmetry B2U KE= 3.838790736044D+01
|
|
Symmetry B3U KE= 3.838790736044D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -92.024282 121.180500
|
|
2 (SGU)--O -92.024280 121.180429
|
|
3 (SGG)--O -9.022558 18.713463
|
|
4 (SGU)--O -9.022243 18.721305
|
|
5 (SGG)--O -6.707797 17.573042
|
|
6 (SGU)--O -6.707797 17.588672
|
|
7 (PIU)--O -6.707739 17.598186
|
|
8 (PIU)--O -6.707739 17.598186
|
|
9 (PIG)--O -6.700090 17.597996
|
|
10 (PIG)--O -6.699207 17.597996
|
|
11 (SGG)--O -1.108556 2.268532
|
|
12 (SGU)--O -0.861880 2.597890
|
|
13 (SGG)--O -0.537113 2.069952
|
|
14 (PIU)--O -0.529446 1.595768
|
|
15 (PIU)--O -0.529446 1.595768
|
|
16 (PIG)--O -0.369566 1.983853
|
|
17 (PIG)--O -0.369566 1.983853
|
|
18 (SGU)--V 0.049518 0.220954
|
|
19 (SGG)--V 0.089534 0.246523
|
|
20 (PIU)--V 0.091809 0.186185
|
|
21 (PIU)--V 0.091809 0.186185
|
|
22 (SGG)--V 0.111602 0.264944
|
|
23 (PIG)--V 0.116159 0.192854
|
|
24 (PIG)--V 0.116159 0.192854
|
|
25 (SGU)--V 0.140724 1.359141
|
|
26 (DLTG)--V 0.219034 0.381217
|
|
27 (DLTG)--V 0.219034 0.381217
|
|
28 (SGU)--V 0.224521 0.670154
|
|
29 (PIU)--V 0.276567 0.556442
|
|
30 (PIU)--V 0.276567 0.556442
|
|
31 (SGG)--V 0.310801 0.580175
|
|
32 (DLTU)--V 0.326732 0.450328
|
|
33 (DLTU)--V 0.326732 0.450328
|
|
34 (PIG)--V 0.393684 0.647886
|
|
35 (PIG)--V 0.393684 0.647886
|
|
36 (SGU)--V 0.410323 1.210644
|
|
37 (PIU)--V 0.512411 1.211379
|
|
38 (PIU)--V 0.512411 1.211379
|
|
39 (SGG)--V 0.611211 1.183916
|
|
40 (SGU)--V 0.615143 1.546335
|
|
41 (PIU)--V 0.622339 1.343030
|
|
42 (PIU)--V 0.622339 1.343030
|
|
43 (PIG)--V 0.627498 1.228562
|
|
44 (PIG)--V 0.627498 1.228562
|
|
45 (SGG)--V 0.639112 1.546785
|
|
46 (DLTG)--V 0.646541 1.153964
|
|
47 (DLTG)--V 0.646541 1.153964
|
|
48 (DLTU)--V 0.743266 1.352296
|
|
49 (DLTU)--V 0.743266 1.352296
|
|
50 (SGG)--V 0.768435 1.443910
|
|
51 (PHIU)--V 0.777472 0.875285
|
|
52 (PHIU)--V 0.777472 0.875285
|
|
53 (PIG)--V 0.850541 1.404592
|
|
54 (PIG)--V 0.850541 1.404592
|
|
55 (DLTG)--V 0.864086 1.038342
|
|
56 (DLTG)--V 0.864086 1.038342
|
|
57 (PHIG)--V 0.931736 1.027641
|
|
58 (PHIG)--V 0.931736 1.027641
|
|
59 (SGU)--V 0.981822 2.055601
|
|
60 (PIU)--V 1.113226 1.308508
|
|
61 (PIU)--V 1.113226 1.308508
|
|
62 (DLTU)--V 1.142602 1.283134
|
|
63 (DLTU)--V 1.142602 1.283134
|
|
64 (SGU)--V 1.198579 2.489833
|
|
65 (PIG)--V 1.337028 1.959592
|
|
66 (PIG)--V 1.337028 1.959592
|
|
67 (SGG)--V 1.438295 2.984782
|
|
68 (SGU)--V 1.575223 3.652041
|
|
69 (DLTG)--V 1.966182 3.421233
|
|
70 (DLTG)--V 1.966182 3.421233
|
|
71 (PIU)--V 1.998055 3.175092
|
|
72 (PIU)--V 1.998055 3.175092
|
|
73 (SGU)--V 2.012765 3.525446
|
|
74 (DLTU)--V 2.041254 3.434749
|
|
75 (DLTU)--V 2.041254 3.434749
|
|
76 (SGG)--V 2.114351 3.324424
|
|
77 (PIG)--V 2.142550 4.482752
|
|
78 (PIG)--V 2.142550 4.482752
|
|
79 (DLTG)--V 2.211229 2.860258
|
|
80 (DLTG)--V 2.211229 2.860258
|
|
81 (PIU)--V 2.239082 3.388991
|
|
82 (PIU)--V 2.239082 3.388991
|
|
83 (SGG)--V 2.245602 5.689787
|
|
84 (PHIU)--V 2.281803 2.939428
|
|
85 (PHIU)--V 2.281803 2.939428
|
|
86 (PIU)--V 2.309901 7.579231
|
|
87 (PIU)--V 2.309901 7.579231
|
|
88 (PHIG)--V 2.355826 3.023726
|
|
89 (PHIG)--V 2.355826 3.023726
|
|
90 (DLTU)--V 2.526287 3.233215
|
|
91 (DLTU)--V 2.526287 3.233215
|
|
92 (PIG)--V 2.570137 6.014517
|
|
93 (PIG)--V 2.570137 6.014517
|
|
94 (SGU)--V 2.687428 4.440419
|
|
95 (PIG)--V 2.886349 4.516119
|
|
96 (PIG)--V 2.886349 4.516119
|
|
97 (SGG)--V 2.924562 6.898675
|
|
98 (SGU)--V 3.928697 9.238042
|
|
99 (SGG)--V 4.900239 12.524246
|
|
100 (SGU)--V 5.683214 13.814341
|
|
Total kinetic energy from orbitals= 7.988907808064D+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 1.024424 1.024424 -2.048848
|
|
2 Atom 1.024424 1.024424 -2.048848
|
|
--------------------------------------------------------
|
|
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 -2.0488 -84.001 -29.974 -28.020 0.0000 0.0000 1.0000
|
|
1 S(33) Bbb 1.0244 42.000 14.987 14.010 1.0000 0.0026 0.0000
|
|
Bcc 1.0244 42.000 14.987 14.010 -0.0026 1.0000 0.0000
|
|
|
|
Baa -2.0488 -84.001 -29.974 -28.020 0.0000 0.0000 1.0000
|
|
2 S(33) Bbb 1.0244 42.000 14.987 14.010 1.0000 -0.0026 0.0000
|
|
Bcc 1.0244 42.000 14.987 14.010 0.0026 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 11:09:46 2019, MaxMem= 13421772800 cpu: 15.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\S2(3)\LOOS\05-Apr-201
|
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\S\S,1,1.912155
|
|
38\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-795.0818788\MP2=-795.4262
|
|
835\MP3=-795.4445735\PUHF=-795.0818788\PMP2-0=-795.4262835\MP4SDQ=-795
|
|
.4426005\CCSD=-795.4414147\CCSD(T)=-795.462804\RMSD=2.719e-09\PG=D*H [
|
|
C*(S1.S1)]\\@
|
|
|
|
|
|
Everywhere is walking distance if you have the time.
|
|
-- Steven Wright
|
|
Job cpu time: 1 days 15 hours 26 minutes 30.2 seconds.
|
|
File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 11:09:47 2019.
|