5500 lines
361 KiB
Plaintext
5500 lines
361 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F2.inp
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Output=F2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-124558.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 124559.
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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 05:16:04 2019, MaxMem= 13421772800 cpu: 3.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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F 1 FF
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Variables:
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FF 1.38793
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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= 19 19
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AtmWgt= 18.9984033 18.9984033
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.6288670
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AtZNuc= 9.0000000 9.0000000
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Leave Link 101 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 2.0
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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 9 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.387925
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---------------------------------------------------------------------
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Stoichiometry F2
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Framework group D*H[C*(F.F)]
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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 9 0 0.000000 0.000000 0.693963
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2 9 0 0.000000 0.000000 -0.693963
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
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Leave Link 202 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 0.8
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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: 6 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
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0.2257000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
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0.3041000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773
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0.9158000000D-01 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773
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0.9132000000D+00 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773
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0.2672000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773
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0.7361000000D-01 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773
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0.3107000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773
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0.8550000000D+00 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773
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0.2920000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773
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0.1917000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773
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0.7240000000D+00 0.1000000000D+01
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Atom F2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.311399203773
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.311399203773
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.311399203773
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0.2257000000D+01 0.1000000000D+01
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Atom F2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.311399203773
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0.3041000000D+00 0.1000000000D+01
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Atom F2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.311399203773
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0.9158000000D-01 0.1000000000D+01
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Atom F2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.311399203773
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.311399203773
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0.9132000000D+00 0.1000000000D+01
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Atom F2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.311399203773
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0.2672000000D+00 0.1000000000D+01
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Atom F2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773
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0.7361000000D-01 0.1000000000D+01
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Atom F2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.311399203773
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0.3107000000D+01 0.1000000000D+01
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Atom F2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.311399203773
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0.8550000000D+00 0.1000000000D+01
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Atom F2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.311399203773
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0.2920000000D+00 0.1000000000D+01
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Atom F2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.311399203773
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0.1917000000D+01 0.1000000000D+01
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Atom F2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.311399203773
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0.7240000000D+00 0.1000000000D+01
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There are 24 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 13 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 13 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 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 19 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 11 symmetry adapted basis functions of B2G symmetry.
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There are 11 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 19 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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92 basis functions, 144 primitive gaussians, 110 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 30.8830445249 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 05:16:04 2019, MaxMem= 13421772800 cpu: 2.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 1.08D-03 NBF= 19 5 11 11 5 19 11 11
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11
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Leave Link 302 at Fri Apr 5 05:16:05 2019, MaxMem= 13421772800 cpu: 5.2
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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 05:16:05 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -198.717847961388
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
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(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
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(SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIG)
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(PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU)
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(PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
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(PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
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(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
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(PIG) (SGU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG)
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(PHIG) (PHIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG)
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(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG)
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(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 05:16:05 2019, MaxMem= 13421772800 cpu: 8.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11195995.
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IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273
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LenX= 13419359273 LenY= 13419346732
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -198.719584138286
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DIIS: error= 6.37D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -198.719584138286 IErMin= 1 ErrMin= 6.37D-02
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ErrMax= 6.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-01 BMatP= 1.95D-01
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IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.751 Goal= None Shift= 0.000
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GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.36D-03 MaxDP=2.32D-02 OVMax= 3.75D-02
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Cycle 2 Pass 1 IDiag 1:
|
|
E= -198.756349949452 Delta-E= -0.036765811167 Rises=F Damp=F
|
|
DIIS: error= 7.54D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -198.756349949452 IErMin= 2 ErrMin= 7.54D-03
|
|
ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 1.95D-01
|
|
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02
|
|
Coeff-Com: -0.295D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.273D-01 0.103D+01
|
|
Gap= 0.742 Goal= None Shift= 0.000
|
|
RMSDP=2.32D-04 MaxDP=2.92D-03 DE=-3.68D-02 OVMax= 1.08D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -198.757525173120 Delta-E= -0.001175223668 Rises=F Damp=F
|
|
DIIS: error= 1.65D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -198.757525173120 IErMin= 3 ErrMin= 1.65D-03
|
|
ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 2.58D-03
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02
|
|
Coeff-Com: -0.188D-01 0.215D+00 0.804D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.185D-01 0.211D+00 0.807D+00
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=6.65D-05 MaxDP=9.62D-04 DE=-1.18D-03 OVMax= 2.52D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -198.757648040662 Delta-E= -0.000122867541 Rises=F Damp=F
|
|
DIIS: error= 4.79D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -198.757648040662 IErMin= 4 ErrMin= 4.79D-04
|
|
ErrMax= 4.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 2.48D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03
|
|
Coeff-Com: 0.458D-03-0.273D-01 0.113D-01 0.102D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.456D-03-0.271D-01 0.113D-01 0.102D+01
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-05 MaxDP=2.19D-04 DE=-1.23D-04 OVMax= 7.70D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -198.757651960307 Delta-E= -0.000003919646 Rises=F Damp=F
|
|
DIIS: error= 7.10D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -198.757651960307 IErMin= 5 ErrMin= 7.10D-05
|
|
ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 5.77D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.792D-03-0.113D-01-0.336D-01 0.878D-01 0.956D+00
|
|
Coeff: 0.792D-03-0.113D-01-0.336D-01 0.878D-01 0.956D+00
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=3.30D-06 MaxDP=4.15D-05 DE=-3.92D-06 OVMax= 1.11D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -198.757652103700 Delta-E= -0.000000143392 Rises=F Damp=F
|
|
DIIS: error= 6.99D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -198.757652103700 IErMin= 6 ErrMin= 6.99D-06
|
|
ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.61D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.163D-03 0.276D-02 0.704D-02-0.293D-01-0.217D+00 0.124D+01
|
|
Coeff: -0.163D-03 0.276D-02 0.704D-02-0.293D-01-0.217D+00 0.124D+01
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=4.63D-07 MaxDP=6.00D-06 DE=-1.43D-07 OVMax= 2.42D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -198.757652106542 Delta-E= -0.000000002842 Rises=F Damp=F
|
|
DIIS: error= 9.90D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -198.757652106542 IErMin= 7 ErrMin= 9.90D-07
|
|
ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.09D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.191D-04-0.374D-03-0.710D-03 0.390D-02 0.292D-01-0.232D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: 0.191D-04-0.374D-03-0.710D-03 0.390D-02 0.292D-01-0.232D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=4.21D-08 MaxDP=7.04D-07 DE=-2.84D-09 OVMax= 2.58D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -198.757652106569 Delta-E= -0.000000000027 Rises=F Damp=F
|
|
DIIS: error= 4.84D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -198.757652106569 IErMin= 8 ErrMin= 4.84D-08
|
|
ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 2.64D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.203D-05 0.419D-04 0.752D-04-0.404D-03-0.363D-02 0.305D-01
|
|
Coeff-Com: -0.200D+00 0.117D+01
|
|
Coeff: -0.203D-05 0.419D-04 0.752D-04-0.404D-03-0.363D-02 0.305D-01
|
|
Coeff: -0.200D+00 0.117D+01
|
|
Gap= 0.738 Goal= None Shift= 0.000
|
|
RMSDP=3.07D-09 MaxDP=3.23D-08 DE=-2.68D-11 OVMax= 1.48D-07
|
|
|
|
SCF Done: E(ROHF) = -198.757652107 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.31D-08 -V/T= 2.0012
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.985213089036D+02 PE=-5.380881126619D+02 EE= 1.099261071269D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 05:16:08 2019, MaxMem= 13421772800 cpu: 46.5
|
|
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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 1.05D-04
|
|
Largest core mixing into a valence orbital is 2.28D-05
|
|
Largest valence mixing into a core orbital is 1.05D-04
|
|
Largest core mixing into a valence orbital is 2.28D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10580049D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10580049D+02
|
|
|
|
Singles contribution to E2= -0.1880772135D-14
|
|
Leave Link 801 at Fri Apr 5 05:16:08 2019, MaxMem= 13421772800 cpu: 14.0
|
|
(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= 13421367710
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 624239
|
|
LTotAB= 319178 MaxLAS= 2125620 LenRXY= 0
|
|
NonZer= 929300 LenScr= 1966080 LnRSAI= 2125620
|
|
LnScr1= 3670016 LExtra= 0 Total= 8385955
|
|
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= 7 LenV= 13421367710
|
|
LASXX= 305061 LTotXX= 305061 LenRXX= 576392
|
|
LTotAB= 271331 MaxLAS= 2125620 LenRXY= 0
|
|
NonZer= 881453 LenScr= 1966080 LnRSAI= 2125620
|
|
LnScr1= 3670016 LExtra= 0 Total= 8338108
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1359069499D-01 E2= -0.6720692896D-01
|
|
alpha-beta T2 = 0.8254537380D-01 E2= -0.3987209143D+00
|
|
beta-beta T2 = 0.1359069499D-01 E2= -0.6720692896D-01
|
|
ANorm= 0.1053435695D+01
|
|
E2 = -0.5331347722D+00 EUMP2 = -0.19929078687875D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.19875765211D+03 E(PMP2)= -0.19929078688D+03
|
|
Leave Link 804 at Fri Apr 5 05:16:10 2019, MaxMem= 13421772800 cpu: 27.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=11107983.
|
|
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= 4278 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.91803419D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.1502182D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5219236013
|
|
E3= 0.22716504D-02 EROMP3= -0.19928851523D+03
|
|
E4(SDQ)= -0.72490871D-02 ROMP4(SDQ)= -0.19929576432D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.52168278 E(Corr)= -199.27933489
|
|
NORM(A)= 0.10498276D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4088192D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5211800419
|
|
DE(Corr)= -0.51959475 E(CORR)= -199.27724686 Delta= 2.09D-03
|
|
NORM(A)= 0.10496560D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0461980D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5282055531
|
|
DE(Corr)= -0.52440528 E(CORR)= -199.28205738 Delta=-4.81D-03
|
|
NORM(A)= 0.10524068D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.3131830D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5368241828
|
|
DE(Corr)= -0.52717920 E(CORR)= -199.28483131 Delta=-2.77D-03
|
|
NORM(A)= 0.10595759D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.8607573D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5360957740
|
|
DE(Corr)= -0.53733188 E(CORR)= -199.29498399 Delta=-1.02D-02
|
|
NORM(A)= 0.10589089D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.8318360D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5361672113
|
|
DE(Corr)= -0.53601446 E(CORR)= -199.29366657 Delta= 1.32D-03
|
|
NORM(A)= 0.10590455D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4539845D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5361523132
|
|
DE(Corr)= -0.53615706 E(CORR)= -199.29380917 Delta=-1.43D-04
|
|
NORM(A)= 0.10590505D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.6777083D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5361623011
|
|
DE(Corr)= -0.53616236 E(CORR)= -199.29381446 Delta=-5.29D-06
|
|
NORM(A)= 0.10590491D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9076180D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5361583667
|
|
DE(Corr)= -0.53615664 E(CORR)= -199.29380875 Delta= 5.71D-06
|
|
NORM(A)= 0.10590484D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.2138882D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5361590728
|
|
DE(Corr)= -0.53615852 E(CORR)= -199.29381062 Delta=-1.87D-06
|
|
NORM(A)= 0.10590491D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3424283D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5361587921
|
|
DE(Corr)= -0.53615857 E(CORR)= -199.29381068 Delta=-5.15D-08
|
|
NORM(A)= 0.10590494D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.8313499D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5361589589
|
|
DE(Corr)= -0.53615895 E(CORR)= -199.29381106 Delta=-3.82D-07
|
|
NORM(A)= 0.10590496D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.9855110D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5361589913
|
|
DE(Corr)= -0.53615897 E(CORR)= -199.29381107 Delta=-1.72D-08
|
|
NORM(A)= 0.10590497D+01
|
|
CI/CC converged in 13 iterations to DelEn=-1.72D-08 Conv= 1.00D-07 ErrA1= 5.99D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.84D-02
|
|
Time for triples= 36164.18 seconds.
|
|
T4(CCSD)= -0.20161689D-01
|
|
T5(CCSD)= 0.85814161D-03
|
|
CCSD(T)= -0.19931311462D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 05:44:22 2019, MaxMem= 13421772800 cpu: 38958.7
|
|
(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) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
|
|
(PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU)
|
|
(PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
|
|
(PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (SGU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG)
|
|
(PHIG) (PHIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG)
|
|
(DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -26.43132 -26.43107 -1.77958 -1.49345 -0.81718
|
|
Alpha occ. eigenvalues -- -0.81718 -0.76213 -0.66269 -0.66269
|
|
Alpha virt. eigenvalues -- 0.07499 0.17767 0.17868 0.19188 0.19188
|
|
Alpha virt. eigenvalues -- 0.24556 0.24556 0.26421 0.43471 0.77688
|
|
Alpha virt. eigenvalues -- 0.77688 0.93616 0.93616 0.95898 1.03034
|
|
Alpha virt. eigenvalues -- 1.03034 1.05522 1.07184 1.07184 1.08073
|
|
Alpha virt. eigenvalues -- 1.08073 1.20802 1.40035 1.46938 1.46938
|
|
Alpha virt. eigenvalues -- 1.79755 2.46265 2.46265 2.58121 2.58121
|
|
Alpha virt. eigenvalues -- 2.66885 2.74904 2.74904 2.85451 2.85451
|
|
Alpha virt. eigenvalues -- 2.88735 2.88735 3.00450 3.03722 3.03722
|
|
Alpha virt. eigenvalues -- 3.05130 3.05130 3.26698 3.40649 3.40649
|
|
Alpha virt. eigenvalues -- 3.57308 3.57308 3.82789 3.88972 4.23012
|
|
Alpha virt. eigenvalues -- 4.23012 5.15713 5.15713 5.34912 5.37349
|
|
Alpha virt. eigenvalues -- 5.37349 6.91671 8.49216 8.70707 8.70707
|
|
Alpha virt. eigenvalues -- 8.74626 8.74626 8.82452 8.82452 8.89616
|
|
Alpha virt. eigenvalues -- 8.89616 8.95846 8.95846 9.15942 9.15942
|
|
Alpha virt. eigenvalues -- 9.16191 9.16191 9.19514 9.22768 9.22768
|
|
Alpha virt. eigenvalues -- 9.28541 9.28541 9.54953 9.69835 9.69835
|
|
Alpha virt. eigenvalues -- 10.35668 12.56904 15.57084
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
|
|
Eigenvalues -- -26.43132 -26.43107 -1.77958 -1.49345 -0.81718
|
|
1 1 F 1S 0.69065 0.69055 -0.15203 -0.16417 0.00000
|
|
2 2S -0.00598 -0.00640 0.37569 0.40877 0.00000
|
|
3 3S 0.03065 0.03087 0.11113 0.12653 0.00000
|
|
4 4S 0.00207 0.00455 0.21530 0.30221 0.00000
|
|
5 5S -0.00024 0.00015 0.00095 0.01557 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.27009
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00088 -0.00095 -0.03638 0.03891 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.33368
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00074 0.00097 -0.05372 0.04459 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.20421
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00061 -0.00204 -0.01815 -0.00318 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00002 0.00000 0.00221 -0.00081 0.00000
|
|
18 10D 0 -0.00016 -0.00005 0.00246 -0.00247 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00317
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00011 -0.00066 0.01176 -0.00477 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01298
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00055 0.00074 0.00316 0.00516 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00245
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00004 0.00008 -0.00166 0.00105 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00037 0.00018 -0.00429 -0.00040 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00516
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.69065 -0.69055 -0.15203 0.16417 0.00000
|
|
48 2S -0.00598 0.00640 0.37569 -0.40877 0.00000
|
|
49 3S 0.03065 -0.03087 0.11113 -0.12653 0.00000
|
|
50 4S 0.00207 -0.00455 0.21530 -0.30221 0.00000
|
|
51 5S -0.00024 -0.00015 0.00095 -0.01557 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.27009
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00088 -0.00095 0.03638 0.03891 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.33368
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00074 0.00097 0.05372 0.04459 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.20421
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00061 -0.00204 0.01815 -0.00318 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00002 0.00000 -0.00221 -0.00081 0.00000
|
|
64 10D 0 -0.00016 0.00005 0.00246 0.00247 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00317
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00011 0.00066 0.01176 0.00477 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.01298
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00055 -0.00074 0.00316 -0.00516 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00245
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00004 0.00008 0.00166 0.00105 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00037 0.00018 0.00429 -0.00040 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00516
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
|
|
Eigenvalues -- -0.81718 -0.76213 -0.66269 -0.66269 0.07499
|
|
1 1 F 1S 0.00000 -0.03576 0.00000 0.00000 -0.04801
|
|
2 2S 0.00000 0.09571 0.00000 0.00000 0.12007
|
|
3 3S 0.00000 0.03459 0.00000 0.00000 0.03976
|
|
4 4S 0.00000 0.11108 0.00000 0.00000 0.32601
|
|
5 5S 0.00000 0.01855 0.00000 0.00000 2.02957
|
|
6 6PX 0.00000 0.00000 0.29630 0.00000 0.00000
|
|
7 6PY 0.27009 0.00000 0.00000 0.29630 0.00000
|
|
8 6PZ 0.00000 0.25027 0.00000 0.00000 -0.20147
|
|
9 7PX 0.00000 0.00000 0.36335 0.00000 0.00000
|
|
10 7PY 0.33368 0.00000 0.00000 0.36335 0.00000
|
|
11 7PZ 0.00000 0.32377 0.00000 0.00000 -0.25468
|
|
12 8PX 0.00000 0.00000 0.25834 0.00000 0.00000
|
|
13 8PY 0.20421 0.00000 0.00000 0.25834 0.00000
|
|
14 8PZ 0.00000 0.20339 0.00000 0.00000 -0.51852
|
|
15 9PX 0.00000 0.00000 0.02082 0.00000 0.00000
|
|
16 9PY 0.00692 0.00000 0.00000 0.02082 0.00000
|
|
17 9PZ 0.00000 0.00676 0.00000 0.00000 -1.11954
|
|
18 10D 0 0.00000 -0.00657 0.00000 0.00000 -0.00330
|
|
19 10D+1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
20 10D-1 -0.00317 0.00000 0.00000 -0.00021 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.02331 0.00000 0.00000 -0.01205
|
|
24 11D+1 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
25 11D-1 -0.01298 0.00000 0.00000 0.00294 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.01645 0.00000 0.00000 0.08440
|
|
29 12D+1 0.00000 0.00000 -0.00307 0.00000 0.00000
|
|
30 12D-1 -0.00245 0.00000 0.00000 -0.00307 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00358 0.00000 0.00000 0.00059
|
|
34 13F+1 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
35 13F-1 0.00285 0.00000 0.00000 0.00124 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00591 0.00000 0.00000 -0.00834
|
|
41 14F+1 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
42 14F-1 0.00516 0.00000 0.00000 -0.00059 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 -0.03576 0.00000 0.00000 0.04801
|
|
48 2S 0.00000 0.09571 0.00000 0.00000 -0.12007
|
|
49 3S 0.00000 0.03459 0.00000 0.00000 -0.03976
|
|
50 4S 0.00000 0.11108 0.00000 0.00000 -0.32601
|
|
51 5S 0.00000 0.01855 0.00000 0.00000 -2.02957
|
|
52 6PX 0.00000 0.00000 -0.29630 0.00000 0.00000
|
|
53 6PY 0.27009 0.00000 0.00000 -0.29630 0.00000
|
|
54 6PZ 0.00000 -0.25027 0.00000 0.00000 -0.20147
|
|
55 7PX 0.00000 0.00000 -0.36335 0.00000 0.00000
|
|
56 7PY 0.33368 0.00000 0.00000 -0.36335 0.00000
|
|
57 7PZ 0.00000 -0.32377 0.00000 0.00000 -0.25468
|
|
58 8PX 0.00000 0.00000 -0.25834 0.00000 0.00000
|
|
59 8PY 0.20421 0.00000 0.00000 -0.25834 0.00000
|
|
60 8PZ 0.00000 -0.20339 0.00000 0.00000 -0.51852
|
|
61 9PX 0.00000 0.00000 -0.02082 0.00000 0.00000
|
|
62 9PY 0.00692 0.00000 0.00000 -0.02082 0.00000
|
|
63 9PZ 0.00000 -0.00676 0.00000 0.00000 -1.11954
|
|
64 10D 0 0.00000 -0.00657 0.00000 0.00000 0.00330
|
|
65 10D+1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
66 10D-1 0.00317 0.00000 0.00000 -0.00021 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.02331 0.00000 0.00000 0.01205
|
|
70 11D+1 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
71 11D-1 0.01298 0.00000 0.00000 0.00294 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.01645 0.00000 0.00000 -0.08440
|
|
75 12D+1 0.00000 0.00000 -0.00307 0.00000 0.00000
|
|
76 12D-1 0.00245 0.00000 0.00000 -0.00307 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.00358 0.00000 0.00000 0.00059
|
|
80 13F+1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
81 13F-1 0.00285 0.00000 0.00000 -0.00124 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00591 0.00000 0.00000 -0.00834
|
|
87 14F+1 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
88 14F-1 0.00516 0.00000 0.00000 0.00059 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V
|
|
Eigenvalues -- 0.17767 0.17868 0.19188 0.19188 0.24556
|
|
1 1 F 1S 0.03982 0.02120 0.00000 0.00000 0.00000
|
|
2 2S -0.04404 -0.09470 0.00000 0.00000 0.00000
|
|
3 3S -0.02919 -0.03005 0.00000 0.00000 0.00000
|
|
4 4S -0.50190 0.10403 0.00000 0.00000 0.00000
|
|
5 5S 0.91384 4.38965 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.07054 0.00000 -0.05563
|
|
7 6PY 0.00000 0.00000 0.00000 -0.07054 0.00000
|
|
8 6PZ -0.04419 0.20651 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.04447 0.00000 -0.03227
|
|
10 7PY 0.00000 0.00000 0.00000 -0.04447 0.00000
|
|
11 7PZ -0.00958 0.26840 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.25582 0.00000 -0.21335
|
|
13 8PY 0.00000 0.00000 0.00000 -0.25582 0.00000
|
|
14 8PZ -0.17123 -0.28059 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.64315 0.00000 1.69374
|
|
16 9PY 0.00000 0.00000 0.00000 0.64315 0.00000
|
|
17 9PZ 0.70051 -2.02537 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00099 0.00356 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00107 0.00000 -0.00121
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00107 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00036 0.00877 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00286 0.00000 0.01852
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00286 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00965 0.27776 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.00218 0.00000 -0.06595
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.00218 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00419 0.00415 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00217 0.00000 -0.00053
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00217 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.01495 -0.02409 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00344 0.00000 0.00115
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00344 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.03982 -0.02120 0.00000 0.00000 0.00000
|
|
48 2S -0.04404 0.09470 0.00000 0.00000 0.00000
|
|
49 3S -0.02919 0.03005 0.00000 0.00000 0.00000
|
|
50 4S -0.50190 -0.10403 0.00000 0.00000 0.00000
|
|
51 5S 0.91384 -4.38965 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.07054 0.00000 0.05563
|
|
53 6PY 0.00000 0.00000 0.00000 -0.07054 0.00000
|
|
54 6PZ 0.04419 0.20651 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 -0.04447 0.00000 0.03227
|
|
56 7PY 0.00000 0.00000 0.00000 -0.04447 0.00000
|
|
57 7PZ 0.00958 0.26840 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 -0.25582 0.00000 0.21335
|
|
59 8PY 0.00000 0.00000 0.00000 -0.25582 0.00000
|
|
60 8PZ 0.17123 -0.28059 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.64315 0.00000 -1.69374
|
|
62 9PY 0.00000 0.00000 0.00000 0.64315 0.00000
|
|
63 9PZ -0.70051 -2.02537 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.00099 -0.00356 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.00107 0.00000 -0.00121
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.00107 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00036 -0.00877 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.00286 0.00000 0.01852
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.00286 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00965 -0.27776 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00218 0.00000 -0.06595
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00419 0.00415 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.00217 0.00000 0.00053
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.00217 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.01495 -0.02409 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00344 0.00000 -0.00115
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00344 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.24556 0.26421 0.43471 0.77688 0.77688
|
|
1 1 F 1S 0.00000 -0.03063 0.01224 0.00000 0.00000
|
|
2 2S 0.00000 0.02650 -0.14557 0.00000 0.00000
|
|
3 3S 0.00000 0.01933 -0.05139 0.00000 0.00000
|
|
4 4S 0.00000 0.61745 0.57071 0.00000 0.00000
|
|
5 5S 0.00000 -0.31128 9.95185 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.05563 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.01735 -0.09436 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.03227 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.04070 -0.06622 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -0.21335 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.10808 -2.17020 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 1.69374 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 1.13375 -2.99783 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00068 -0.00693 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00121 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.02843 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.02843
|
|
23 11D 0 0.00000 0.04268 0.03583 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.01852 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.07377 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.07377
|
|
28 12D 0 0.00000 -0.14633 0.66622 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.06595 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.64199 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.64199
|
|
33 13F 0 0.00000 -0.00925 0.00870 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00053 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00325 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00325
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.02911 -0.07844 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00115 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00685 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00685
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 -0.03063 -0.01224 0.00000 0.00000
|
|
48 2S 0.00000 0.02650 0.14557 0.00000 0.00000
|
|
49 3S 0.00000 0.01933 0.05139 0.00000 0.00000
|
|
50 4S 0.00000 0.61745 -0.57071 0.00000 0.00000
|
|
51 5S 0.00000 -0.31128 -9.95185 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.05563 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.01735 -0.09436 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.03227 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.04070 -0.06622 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.21335 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.10808 -2.17020 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY -1.69374 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -1.13375 -2.99783 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00068 0.00693 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.00121 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.02843 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.02843
|
|
69 11D 0 0.00000 0.04268 -0.03583 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.01852 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 -0.07377 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.07377
|
|
74 12D 0 0.00000 -0.14633 -0.66622 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 -0.06595 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.64199 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.64199
|
|
79 13F 0 0.00000 0.00925 0.00870 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00325 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00325
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.02911 -0.07844 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.00115 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 -0.00685 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00685
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.93616 0.93616 0.95898 1.03034 1.03034
|
|
1 1 F 1S 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02938 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01380 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.76391 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.23818 0.00000 0.00000
|
|
6 6PX 0.04113 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.04113 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.09916 0.00000 0.00000
|
|
9 7PX 0.06327 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.06327 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.15168 0.00000 0.00000
|
|
12 8PX 0.19333 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.19333 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.46346 0.00000 0.00000
|
|
15 9PX -0.05219 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.05219 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.85174 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02805 0.00000 0.00000
|
|
19 10D+1 0.03167 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.03167 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.03130 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03130
|
|
23 11D 0 0.00000 0.00000 -0.09268 0.00000 0.00000
|
|
24 11D+1 -0.06429 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.06429 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.09689 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.09689
|
|
28 12D 0 0.00000 0.00000 0.94558 0.00000 0.00000
|
|
29 12D+1 0.68937 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.68937 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.95671 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.95671
|
|
33 13F 0 0.00000 0.00000 0.01582 0.00000 0.00000
|
|
34 13F+1 -0.00359 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00406 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00406
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.08272 0.00000 0.00000
|
|
41 14F+1 0.01277 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.01277 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.01318 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.01318
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.02938 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.01380 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.76391 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.23818 0.00000 0.00000
|
|
52 6PX 0.04113 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.04113 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.09916 0.00000 0.00000
|
|
55 7PX 0.06327 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.06327 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.15168 0.00000 0.00000
|
|
58 8PX 0.19333 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.19333 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.46346 0.00000 0.00000
|
|
61 9PX -0.05219 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 -0.05219 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.85174 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.02805 0.00000 0.00000
|
|
65 10D+1 -0.03167 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.03167 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.03130 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.03130
|
|
69 11D 0 0.00000 0.00000 -0.09268 0.00000 0.00000
|
|
70 11D+1 0.06429 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.06429 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.09689 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.09689
|
|
74 12D 0 0.00000 0.00000 0.94558 0.00000 0.00000
|
|
75 12D+1 -0.68937 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 -0.68937 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 -0.95671 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.95671
|
|
79 13F 0 0.00000 0.00000 -0.01582 0.00000 0.00000
|
|
80 13F+1 -0.00359 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00406 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00406
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.08272 0.00000 0.00000
|
|
87 14F+1 0.01277 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.01277 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 -0.01318 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.01318
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.05522 1.07184 1.07184 1.08073 1.08073
|
|
1 1 F 1S -0.03943 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00842 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00957 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.55547 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.52064 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.14042 0.00000 -0.18991
|
|
7 6PY 0.00000 -0.14042 0.00000 -0.18991 0.00000
|
|
8 6PZ -0.12198 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.34911 0.00000 -0.53958
|
|
10 7PY 0.00000 -0.34911 0.00000 -0.53958 0.00000
|
|
11 7PZ -0.24731 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.24711 0.00000 1.00071
|
|
13 8PY 0.00000 0.24711 0.00000 1.00071 0.00000
|
|
14 8PZ -1.53646 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.89887 0.00000 -0.37166
|
|
16 9PY 0.00000 -0.89887 0.00000 -0.37166 0.00000
|
|
17 9PZ -1.12068 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.02584 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02307 0.00000 0.00299
|
|
20 10D-1 0.00000 0.02307 0.00000 0.00299 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.09526 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.08000 0.00000 -0.00901
|
|
25 11D-1 0.00000 -0.08000 0.00000 -0.00901 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.40790 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.03703 0.00000 0.10957
|
|
30 12D-1 0.00000 1.03703 0.00000 0.10957 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00671 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00852 0.00000 0.00415
|
|
35 13F-1 0.00000 0.00852 0.00000 0.00415 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.02654 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.04864 0.00000 -0.02807
|
|
42 14F-1 0.00000 -0.04864 0.00000 -0.02807 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.03943 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00842 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.00957 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -1.55547 0.00000 0.00000 0.00000 0.00000
|
|
51 5S -3.52064 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.14042 0.00000 -0.18991
|
|
53 6PY 0.00000 0.14042 0.00000 -0.18991 0.00000
|
|
54 6PZ -0.12198 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.34911 0.00000 -0.53958
|
|
56 7PY 0.00000 0.34911 0.00000 -0.53958 0.00000
|
|
57 7PZ -0.24731 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 -0.24711 0.00000 1.00071
|
|
59 8PY 0.00000 -0.24711 0.00000 1.00071 0.00000
|
|
60 8PZ -1.53646 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.89887 0.00000 -0.37166
|
|
62 9PY 0.00000 0.89887 0.00000 -0.37166 0.00000
|
|
63 9PZ -1.12068 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.02584 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.02307 0.00000 -0.00299
|
|
66 10D-1 0.00000 0.02307 0.00000 -0.00299 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.09526 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.08000 0.00000 0.00901
|
|
71 11D-1 0.00000 -0.08000 0.00000 0.00901 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.40790 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 1.03703 0.00000 -0.10957
|
|
76 12D-1 0.00000 1.03703 0.00000 -0.10957 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00671 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.00852 0.00000 0.00415
|
|
81 13F-1 0.00000 -0.00852 0.00000 0.00415 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.02654 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.04864 0.00000 -0.02807
|
|
88 14F-1 0.00000 0.04864 0.00000 -0.02807 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 1.20802 1.40035 1.46938 1.46938 1.79755
|
|
1 1 F 1S -0.08582 0.03068 0.00000 0.00000 0.02386
|
|
2 2S -0.03329 -0.64184 0.00000 0.00000 -0.68041
|
|
3 3S -0.01485 -0.16373 0.00000 0.00000 -0.17030
|
|
4 4S 3.50244 2.02487 0.00000 0.00000 0.35449
|
|
5 5S 8.79953 -0.84418 0.00000 0.00000 -0.02890
|
|
6 6PX 0.00000 0.00000 -0.10141 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.10141 0.00000
|
|
8 6PZ 0.13043 -0.08038 0.00000 0.00000 0.12484
|
|
9 7PX 0.00000 0.00000 -0.45860 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.45860 0.00000
|
|
11 7PZ 0.38994 -0.57624 0.00000 0.00000 0.41156
|
|
12 8PX 0.00000 0.00000 2.30783 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 2.30783 0.00000
|
|
14 8PZ -5.78387 0.90209 0.00000 0.00000 -0.58064
|
|
15 9PX 0.00000 0.00000 -0.07260 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.07260 0.00000
|
|
17 9PZ -2.11585 0.08764 0.00000 0.00000 -0.03676
|
|
18 10D 0 -0.01952 -0.00825 0.00000 0.00000 0.01683
|
|
19 10D+1 0.00000 0.00000 -0.01357 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.01357 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.17872 0.11940 0.00000 0.00000 -0.07245
|
|
24 11D+1 0.00000 0.00000 0.07488 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.07488 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.80135 -0.76259 0.00000 0.00000 0.69654
|
|
29 12D+1 0.00000 0.00000 -1.80993 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.80993 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.02510 -0.04352 0.00000 0.00000 -0.02991
|
|
34 13F+1 0.00000 0.00000 -0.03099 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.03099 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.22350 0.16112 0.00000 0.00000 0.17687
|
|
41 14F+1 0.00000 0.00000 0.16586 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.16586 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.08582 0.03068 0.00000 0.00000 0.02386
|
|
48 2S 0.03329 -0.64184 0.00000 0.00000 -0.68041
|
|
49 3S 0.01485 -0.16373 0.00000 0.00000 -0.17030
|
|
50 4S -3.50244 2.02487 0.00000 0.00000 0.35449
|
|
51 5S -8.79953 -0.84418 0.00000 0.00000 -0.02890
|
|
52 6PX 0.00000 0.00000 0.10141 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.10141 0.00000
|
|
54 6PZ 0.13043 0.08038 0.00000 0.00000 -0.12484
|
|
55 7PX 0.00000 0.00000 0.45860 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.45860 0.00000
|
|
57 7PZ 0.38994 0.57624 0.00000 0.00000 -0.41156
|
|
58 8PX 0.00000 0.00000 -2.30783 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 -2.30783 0.00000
|
|
60 8PZ -5.78387 -0.90209 0.00000 0.00000 0.58064
|
|
61 9PX 0.00000 0.00000 0.07260 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.07260 0.00000
|
|
63 9PZ -2.11585 -0.08764 0.00000 0.00000 0.03676
|
|
64 10D 0 0.01952 -0.00825 0.00000 0.00000 0.01683
|
|
65 10D+1 0.00000 0.00000 -0.01357 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.01357 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.17872 0.11940 0.00000 0.00000 -0.07245
|
|
70 11D+1 0.00000 0.00000 0.07488 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.07488 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.80135 -0.76259 0.00000 0.00000 0.69654
|
|
75 12D+1 0.00000 0.00000 -1.80993 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 -1.80993 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.02510 0.04352 0.00000 0.00000 0.02991
|
|
80 13F+1 0.00000 0.00000 0.03099 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.03099 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.22350 -0.16112 0.00000 0.00000 -0.17687
|
|
87 14F+1 0.00000 0.00000 -0.16586 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.16586 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGG)--V
|
|
Eigenvalues -- 2.46265 2.46265 2.58121 2.58121 2.66885
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03309
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.12171
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00994
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.45782
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.18572
|
|
6 6PX 0.00000 0.06533 0.00000 0.00000 0.00000
|
|
7 6PY 0.06533 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09291
|
|
9 7PX 0.00000 -0.01482 0.00000 0.00000 0.00000
|
|
10 7PY -0.01482 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.11708
|
|
12 8PX 0.00000 -0.05685 0.00000 0.00000 0.00000
|
|
13 8PY -0.05685 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.17248
|
|
15 9PX 0.00000 -0.00218 0.00000 0.00000 0.00000
|
|
16 9PY -0.00218 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.32738
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02272
|
|
19 10D+1 0.00000 0.00282 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00282 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00177 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.86121
|
|
24 11D+1 0.00000 0.73223 0.00000 0.00000 0.00000
|
|
25 11D-1 0.73223 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.54154 0.00000
|
|
27 11D-2 0.00000 0.00000 0.54154 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.90218
|
|
29 12D+1 0.00000 -0.48438 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.48438 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.34870 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.34870 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.03750
|
|
34 13F+1 0.00000 0.01583 0.00000 0.00000 0.00000
|
|
35 13F-1 0.01583 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.06812 0.00000
|
|
37 13F-2 0.00000 0.00000 0.06812 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.12880
|
|
41 14F+1 0.00000 -0.21570 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.21570 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.50785 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.50785 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.03309
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.12171
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00994
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.45782
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.18572
|
|
52 6PX 0.00000 0.06533 0.00000 0.00000 0.00000
|
|
53 6PY 0.06533 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.09291
|
|
55 7PX 0.00000 -0.01482 0.00000 0.00000 0.00000
|
|
56 7PY -0.01482 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.11708
|
|
58 8PX 0.00000 -0.05685 0.00000 0.00000 0.00000
|
|
59 8PY -0.05685 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.17248
|
|
61 9PX 0.00000 -0.00218 0.00000 0.00000 0.00000
|
|
62 9PY -0.00218 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.32738
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02272
|
|
65 10D+1 0.00000 -0.00282 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.00282 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.00177 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.86121
|
|
70 11D+1 0.00000 -0.73223 0.00000 0.00000 0.00000
|
|
71 11D-1 -0.73223 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.54154 0.00000
|
|
73 11D-2 0.00000 0.00000 0.54154 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.90218
|
|
75 12D+1 0.00000 0.48438 0.00000 0.00000 0.00000
|
|
76 12D-1 0.48438 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 -0.34870 0.00000
|
|
78 12D-2 0.00000 0.00000 -0.34870 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.03750
|
|
80 13F+1 0.00000 0.01583 0.00000 0.00000 0.00000
|
|
81 13F-1 0.01583 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 -0.06812 0.00000
|
|
83 13F-2 0.00000 0.00000 -0.06812 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.12880
|
|
87 14F+1 0.00000 -0.21570 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.21570 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.50785 0.00000
|
|
90 14F-2 0.00000 0.00000 0.50785 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PHIU)-- (PHIU)-- (DLTG)-- (DLTG)-- (DLTU)--
|
|
Eigenvalues -- 2.74904 2.74904 2.85451 2.85451 2.88735
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00392 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00392 0.00000 0.00836
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.70031 0.00000
|
|
27 11D-2 0.00000 0.00000 0.70031 0.00000 0.91243
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.29619 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.29619 0.00000 -0.64904
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.06090 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.06090 0.00000 -0.01483
|
|
38 13F+3 -0.10980 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.10980 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.43276 0.00000
|
|
44 14F-2 0.00000 0.00000 0.43276 0.00000 0.08982
|
|
45 14F+3 0.73644 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.73644 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00392 0.00000
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68 10D-2 0.00000 0.00000 0.00392 0.00000 -0.00836
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.70031 0.00000
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73 11D-2 0.00000 0.00000 0.70031 0.00000 -0.91243
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 -0.29619 0.00000
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78 12D-2 0.00000 0.00000 -0.29619 0.00000 0.64904
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.06090 0.00000
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83 13F-2 0.00000 0.00000 0.06090 0.00000 -0.01483
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84 13F+3 -0.10980 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 -0.10980 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 -0.43276 0.00000
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90 14F-2 0.00000 0.00000 -0.43276 0.00000 0.08982
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91 14F+3 0.73644 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.73644 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (PHIG)--
|
|
Eigenvalues -- 2.88735 3.00450 3.03722 3.03722 3.05130
|
|
1 1 F 1S 0.00000 0.00952 0.00000 0.00000 0.00000
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2 2S 0.00000 -1.08355 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.38821 0.00000 0.00000 0.00000
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4 4S 0.00000 4.98696 0.00000 0.00000 0.00000
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5 5S 0.00000 3.79906 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.02760 0.00000
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7 6PY 0.00000 0.00000 0.02760 0.00000 0.00000
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8 6PZ 0.00000 0.09836 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.02224 0.00000
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10 7PY 0.00000 0.00000 0.02224 0.00000 0.00000
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11 7PZ 0.00000 0.18687 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 -1.04389 0.00000
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13 8PY 0.00000 0.00000 -1.04389 0.00000 0.00000
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14 8PZ 0.00000 -4.23197 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 -0.28248 0.00000
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16 9PY 0.00000 0.00000 -0.28248 0.00000 0.00000
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17 9PZ 0.00000 -0.94925 0.00000 0.00000 0.00000
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18 10D 0 0.00000 -0.00015 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.02379 0.00000
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20 10D-1 0.00000 0.00000 -0.02379 0.00000 0.00000
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21 10D+2 0.00836 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.62134 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 -0.77522 0.00000
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25 11D-1 0.00000 0.00000 -0.77522 0.00000 0.00000
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26 11D+2 0.91243 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 1.79214 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 1.39614 0.00000
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30 12D-1 0.00000 0.00000 1.39614 0.00000 0.00000
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31 12D+2 -0.64904 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.01292 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.06438 0.00000
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35 13F-1 0.00000 0.00000 0.06438 0.00000 0.00000
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36 13F+2 -0.01483 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.10942
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.14318 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.55189 0.00000
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42 14F-1 0.00000 0.00000 -0.55189 0.00000 0.00000
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43 14F+2 0.08982 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.80226
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 F 1S 0.00000 -0.00952 0.00000 0.00000 0.00000
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48 2S 0.00000 1.08355 0.00000 0.00000 0.00000
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49 3S 0.00000 0.38821 0.00000 0.00000 0.00000
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50 4S 0.00000 -4.98696 0.00000 0.00000 0.00000
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51 5S 0.00000 -3.79906 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 -0.02760 0.00000
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53 6PY 0.00000 0.00000 -0.02760 0.00000 0.00000
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54 6PZ 0.00000 0.09836 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 -0.02224 0.00000
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56 7PY 0.00000 0.00000 -0.02224 0.00000 0.00000
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57 7PZ 0.00000 0.18687 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 1.04389 0.00000
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59 8PY 0.00000 0.00000 1.04389 0.00000 0.00000
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60 8PZ 0.00000 -4.23197 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.28248 0.00000
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62 9PY 0.00000 0.00000 0.28248 0.00000 0.00000
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63 9PZ 0.00000 -0.94925 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00015 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 -0.02379 0.00000
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66 10D-1 0.00000 0.00000 -0.02379 0.00000 0.00000
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67 10D+2 -0.00836 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.62134 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 -0.77522 0.00000
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71 11D-1 0.00000 0.00000 -0.77522 0.00000 0.00000
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72 11D+2 -0.91243 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 -1.79214 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 1.39614 0.00000
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76 12D-1 0.00000 0.00000 1.39614 0.00000 0.00000
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77 12D+2 0.64904 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 -0.01292 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 -0.06438 0.00000
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81 13F-1 0.00000 0.00000 -0.06438 0.00000 0.00000
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82 13F+2 -0.01483 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.10942
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.14318 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.55189 0.00000
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88 14F-1 0.00000 0.00000 0.55189 0.00000 0.00000
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89 14F+2 0.08982 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 -0.80226
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 52 53 54 55
|
|
(PHIG)-- (SGU)--V (PIU)--V (PIU)--V (DLTU)--
|
|
Eigenvalues -- 3.05130 3.26698 3.40649 3.40649 3.57308
|
|
1 1 F 1S 0.00000 -0.00185 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.24852 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.05133 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.27024 0.00000 0.00000 0.00000
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|
5 5S 0.00000 0.97824 0.00000 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 -0.09879 0.00000
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7 6PY 0.00000 0.00000 -0.09879 0.00000 0.00000
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8 6PZ 0.00000 0.06106 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 -0.02454 0.00000
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|
10 7PY 0.00000 0.00000 -0.02454 0.00000 0.00000
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11 7PZ 0.00000 -0.28863 0.00000 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 -0.13799 0.00000
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13 8PY 0.00000 0.00000 -0.13799 0.00000 0.00000
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14 8PZ 0.00000 -0.33120 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.05306 0.00000
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16 9PY 0.00000 0.00000 0.05306 0.00000 0.00000
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17 9PZ 0.00000 -0.32391 0.00000 0.00000 0.00000
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18 10D 0 0.00000 -0.01972 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.01141 0.00000
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20 10D-1 0.00000 0.00000 -0.01141 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00630
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.40667 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.57256 0.00000
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25 11D-1 0.00000 0.00000 0.57256 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.07216
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.55754 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 -0.37457 0.00000
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30 12D-1 0.00000 0.00000 -0.37457 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.27354
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.07211 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 -0.08578 0.00000
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35 13F-1 0.00000 0.00000 -0.08578 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.12028
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 -0.10942 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.75719 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.69810 0.00000
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42 14F-1 0.00000 0.00000 0.69810 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 1.00179
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.80226 0.00000 0.00000 0.00000 0.00000
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47 2 F 1S 0.00000 0.00185 0.00000 0.00000 0.00000
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48 2S 0.00000 -0.24852 0.00000 0.00000 0.00000
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49 3S 0.00000 -0.05133 0.00000 0.00000 0.00000
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50 4S 0.00000 -0.27024 0.00000 0.00000 0.00000
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|
51 5S 0.00000 -0.97824 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 -0.09879 0.00000
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53 6PY 0.00000 0.00000 -0.09879 0.00000 0.00000
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54 6PZ 0.00000 0.06106 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 -0.02454 0.00000
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56 7PY 0.00000 0.00000 -0.02454 0.00000 0.00000
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57 7PZ 0.00000 -0.28863 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 -0.13799 0.00000
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59 8PY 0.00000 0.00000 -0.13799 0.00000 0.00000
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60 8PZ 0.00000 -0.33120 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.05306 0.00000
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62 9PY 0.00000 0.00000 0.05306 0.00000 0.00000
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63 9PZ 0.00000 -0.32391 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.01972 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.01141 0.00000
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66 10D-1 0.00000 0.00000 0.01141 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00630
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.40667 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 -0.57256 0.00000
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71 11D-1 0.00000 0.00000 -0.57256 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.07216
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 -0.55754 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.37457 0.00000
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76 12D-1 0.00000 0.00000 0.37457 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.27354
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.07211 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 -0.08578 0.00000
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81 13F-1 0.00000 0.00000 -0.08578 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.12028
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.10942 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.75719 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.69810 0.00000
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88 14F-1 0.00000 0.00000 0.69810 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 1.00179
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 -0.80226 0.00000 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
(DLTU)-- (SGG)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 3.57308 3.82789 3.88972 4.23012 4.23012
|
|
1 1 F 1S 0.00000 -0.05207 -0.01704 0.00000 0.00000
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|
2 2S 0.00000 0.53364 -1.20307 0.00000 0.00000
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|
3 3S 0.00000 0.24718 -0.58558 0.00000 0.00000
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|
4 4S 0.00000 0.29076 7.97736 0.00000 0.00000
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|
5 5S 0.00000 -0.26125 5.60035 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.22255
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|
7 6PY 0.00000 0.00000 0.00000 0.22255 0.00000
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8 6PZ 0.00000 -0.26972 -0.33819 0.00000 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.32963
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|
10 7PY 0.00000 0.00000 0.00000 -0.32963 0.00000
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11 7PZ 0.00000 -0.46098 0.08118 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.91068
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|
13 8PY 0.00000 0.00000 0.00000 1.91068 0.00000
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|
14 8PZ 0.00000 0.64498 -7.13074 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.11777
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16 9PY 0.00000 0.00000 0.00000 -0.11777 0.00000
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17 9PZ 0.00000 0.21111 -1.23894 0.00000 0.00000
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18 10D 0 0.00000 -0.03992 -0.03746 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01677
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20 10D-1 0.00000 0.00000 0.00000 -0.01677 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 -0.00630 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.30200 0.95593 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.66645
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25 11D-1 0.00000 0.00000 0.00000 -0.66645 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 -0.07216 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 -0.89131 2.21447 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.27152
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30 12D-1 0.00000 0.00000 0.00000 -1.27152 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 -0.27354 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.11170 0.07077 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.13987
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35 13F-1 0.00000 0.00000 0.00000 -0.13987 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 -0.12028 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.90073 -0.86911 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 1.36536
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42 14F-1 0.00000 0.00000 0.00000 1.36536 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 1.00179 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 F 1S 0.00000 -0.05207 0.01704 0.00000 0.00000
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|
48 2S 0.00000 0.53364 1.20307 0.00000 0.00000
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|
49 3S 0.00000 0.24718 0.58558 0.00000 0.00000
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|
50 4S 0.00000 0.29076 -7.97736 0.00000 0.00000
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51 5S 0.00000 -0.26125 -5.60035 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 -0.22255
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53 6PY 0.00000 0.00000 0.00000 -0.22255 0.00000
|
|
54 6PZ 0.00000 0.26972 -0.33819 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.32963
|
|
56 7PY 0.00000 0.00000 0.00000 0.32963 0.00000
|
|
57 7PZ 0.00000 0.46098 0.08118 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -1.91068
|
|
59 8PY 0.00000 0.00000 0.00000 -1.91068 0.00000
|
|
60 8PZ 0.00000 -0.64498 -7.13074 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.11777
|
|
62 9PY 0.00000 0.00000 0.00000 0.11777 0.00000
|
|
63 9PZ 0.00000 -0.21111 -1.23894 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.03992 0.03746 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01677
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.01677 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00630 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.30200 -0.95593 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.66645
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.66645 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.07216 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.89131 -2.21447 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.27152
|
|
76 12D-1 0.00000 0.00000 0.00000 -1.27152 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.27354 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.11170 0.07077 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.13987
|
|
81 13F-1 0.00000 0.00000 0.00000 0.13987 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.12028 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.90073 -0.86911 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -1.36536
|
|
88 14F-1 0.00000 0.00000 0.00000 -1.36536 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 1.00179 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 5.15713 5.15713 5.34912 5.37349 5.37349
|
|
1 1 F 1S 0.00000 0.00000 0.05021 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.25189 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.20988 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.50297 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.33961 0.00000 0.00000
|
|
6 6PX -0.85886 0.00000 0.00000 0.00000 -0.84246
|
|
7 6PY 0.00000 -0.85886 0.00000 -0.84246 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.84545 0.00000 0.00000
|
|
9 7PX 1.09386 0.00000 0.00000 0.00000 1.07354
|
|
10 7PY 0.00000 1.09386 0.00000 1.07354 0.00000
|
|
11 7PZ 0.00000 0.00000 1.52764 0.00000 0.00000
|
|
12 8PX -0.51393 0.00000 0.00000 0.00000 -0.36707
|
|
13 8PY 0.00000 -0.51393 0.00000 -0.36707 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.11083 0.00000 0.00000
|
|
15 9PX 0.13827 0.00000 0.00000 0.00000 0.23129
|
|
16 9PY 0.00000 0.13827 0.00000 0.23129 0.00000
|
|
17 9PZ 0.00000 0.00000 0.05523 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03280 0.00000 0.00000
|
|
19 10D+1 0.01643 0.00000 0.00000 0.00000 -0.04419
|
|
20 10D-1 0.00000 0.01643 0.00000 -0.04419 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.08156 0.00000 0.00000
|
|
24 11D+1 -0.03295 0.00000 0.00000 0.00000 -0.22972
|
|
25 11D-1 0.00000 -0.03295 0.00000 -0.22972 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.70473 0.00000 0.00000
|
|
29 12D+1 0.02066 0.00000 0.00000 0.00000 -0.10663
|
|
30 12D-1 0.00000 0.02066 0.00000 -0.10663 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.06306 0.00000 0.00000
|
|
34 13F+1 0.00378 0.00000 0.00000 0.00000 -0.03122
|
|
35 13F-1 0.00000 0.00378 0.00000 -0.03122 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.48716 0.00000 0.00000
|
|
41 14F+1 -0.14083 0.00000 0.00000 0.00000 0.37961
|
|
42 14F-1 0.00000 -0.14083 0.00000 0.37961 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.05021 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.25189 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.20988 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.50297 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.33961 0.00000 0.00000
|
|
52 6PX -0.85886 0.00000 0.00000 0.00000 0.84246
|
|
53 6PY 0.00000 -0.85886 0.00000 0.84246 0.00000
|
|
54 6PZ 0.00000 0.00000 0.84545 0.00000 0.00000
|
|
55 7PX 1.09386 0.00000 0.00000 0.00000 -1.07354
|
|
56 7PY 0.00000 1.09386 0.00000 -1.07354 0.00000
|
|
57 7PZ 0.00000 0.00000 -1.52764 0.00000 0.00000
|
|
58 8PX -0.51393 0.00000 0.00000 0.00000 0.36707
|
|
59 8PY 0.00000 -0.51393 0.00000 0.36707 0.00000
|
|
60 8PZ 0.00000 0.00000 1.11083 0.00000 0.00000
|
|
61 9PX 0.13827 0.00000 0.00000 0.00000 -0.23129
|
|
62 9PY 0.00000 0.13827 0.00000 -0.23129 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.05523 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.03280 0.00000 0.00000
|
|
65 10D+1 -0.01643 0.00000 0.00000 0.00000 -0.04419
|
|
66 10D-1 0.00000 -0.01643 0.00000 -0.04419 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.08156 0.00000 0.00000
|
|
70 11D+1 0.03295 0.00000 0.00000 0.00000 -0.22972
|
|
71 11D-1 0.00000 0.03295 0.00000 -0.22972 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.70473 0.00000 0.00000
|
|
75 12D+1 -0.02066 0.00000 0.00000 0.00000 -0.10663
|
|
76 12D-1 0.00000 -0.02066 0.00000 -0.10663 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.06306 0.00000 0.00000
|
|
80 13F+1 0.00378 0.00000 0.00000 0.00000 0.03122
|
|
81 13F-1 0.00000 0.00378 0.00000 0.03122 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.48716 0.00000 0.00000
|
|
87 14F+1 -0.14083 0.00000 0.00000 0.00000 -0.37961
|
|
88 14F-1 0.00000 -0.14083 0.00000 -0.37961 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(SGU)--V (SGG)--V (PHIU)-- (PHIU)-- (DLTG)--
|
|
Eigenvalues -- 6.91671 8.49216 8.70707 8.70707 8.74626
|
|
1 1 F 1S 0.01519 0.15757 0.00000 0.00000 0.00000
|
|
2 2S -0.44481 0.18669 0.00000 0.00000 0.00000
|
|
3 3S -0.36422 -0.37849 0.00000 0.00000 0.00000
|
|
4 4S 3.81864 -0.42175 0.00000 0.00000 0.00000
|
|
5 5S 1.64158 0.19965 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.80999 -0.00609 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -1.37193 0.28430 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -2.62068 -0.30603 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.39362 -0.09123 0.00000 0.00000 0.00000
|
|
18 10D 0 0.22077 0.13486 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.06866
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.66581 -0.13195 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.02936
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.02159 0.35411 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04093
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.14915 0.87427 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.87184
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.86835 0.00000
|
|
39 13F-3 0.00000 0.00000 0.86835 0.00000 0.00000
|
|
40 14F 0 -0.67998 -0.60389 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.40038
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.40752 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.40752 0.00000 0.00000
|
|
47 2 F 1S -0.01519 0.15757 0.00000 0.00000 0.00000
|
|
48 2S 0.44481 0.18669 0.00000 0.00000 0.00000
|
|
49 3S 0.36422 -0.37849 0.00000 0.00000 0.00000
|
|
50 4S -3.81864 -0.42175 0.00000 0.00000 0.00000
|
|
51 5S -1.64158 0.19965 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.80999 0.00609 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -1.37193 -0.28430 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -2.62068 0.30603 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.39362 0.09123 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.22077 0.13486 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.06866
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.66581 -0.13195 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.02936
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.02159 0.35411 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04093
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.14915 -0.87427 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.87184
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.86835 0.00000
|
|
85 13F-3 0.00000 0.00000 0.86835 0.00000 0.00000
|
|
86 14F 0 -0.67998 0.60389 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.40038
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 -0.40752 0.00000
|
|
92 14F-3 0.00000 0.00000 -0.40752 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(DLTG)-- (PHIG)-- (PHIG)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 8.74626 8.82452 8.82452 8.89616 8.89616
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.03446
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03446 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11901
|
|
10 7PY 0.00000 0.00000 0.00000 0.11901 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.02114
|
|
13 8PY 0.00000 0.00000 0.00000 0.02114 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01770
|
|
16 9PY 0.00000 0.00000 0.00000 -0.01770 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.20359
|
|
20 10D-1 0.00000 0.00000 0.00000 0.20359 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.06866 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.24276
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.24276 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.02936 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.13599
|
|
30 12D-1 0.00000 0.00000 0.00000 0.13599 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.04093 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.90744
|
|
35 13F-1 0.00000 0.00000 0.00000 0.90744 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.87184 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.88489 0.00000 0.00000
|
|
39 13F-3 0.00000 0.88489 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.56669
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.56669 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.40038 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.47123 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.47123 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.03446
|
|
53 6PY 0.00000 0.00000 0.00000 -0.03446 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.11901
|
|
56 7PY 0.00000 0.00000 0.00000 0.11901 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.02114
|
|
59 8PY 0.00000 0.00000 0.00000 0.02114 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.01770
|
|
62 9PY 0.00000 0.00000 0.00000 -0.01770 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.20359
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.20359 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.06866 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.24276
|
|
71 11D-1 0.00000 0.00000 0.00000 0.24276 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.02936 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.13599
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.13599 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 -0.04093 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.90744
|
|
81 13F-1 0.00000 0.00000 0.00000 0.90744 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.87184 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 -0.88489 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.88489 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.56669
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.56669 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.40038 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.47123 0.00000 0.00000
|
|
92 14F-3 0.00000 0.47123 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(DLTU)-- (DLTU)-- (DLTG)-- (DLTG)-- (PIU)--V
|
|
Eigenvalues -- 8.95846 8.95846 9.15942 9.15942 9.16191
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.03005
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.05165
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05356
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00885
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.81995
|
|
21 10D+2 -0.04403 0.00000 0.84365 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.04403 0.00000 0.84365 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.52004
|
|
26 11D+2 0.03901 0.00000 -0.56836 0.00000 0.00000
|
|
27 11D-2 0.00000 0.03901 0.00000 -0.56836 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.21361
|
|
31 12D+2 0.12745 0.00000 0.19334 0.00000 0.00000
|
|
32 12D-2 0.00000 0.12745 0.00000 0.19334 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.21370
|
|
36 13F+2 0.91281 0.00000 0.07955 0.00000 0.00000
|
|
37 13F-2 0.00000 0.91281 0.00000 0.07955 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.07304
|
|
43 14F+2 -0.62075 0.00000 -0.05656 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.62075 0.00000 -0.05656 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.03005
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -0.05165
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.05356
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -0.00885
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.81995
|
|
67 10D+2 0.04403 0.00000 0.84365 0.00000 0.00000
|
|
68 10D-2 0.00000 0.04403 0.00000 0.84365 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.52004
|
|
72 11D+2 -0.03901 0.00000 -0.56836 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.03901 0.00000 -0.56836 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.21361
|
|
77 12D+2 -0.12745 0.00000 0.19334 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.12745 0.00000 0.19334 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 -0.21370
|
|
82 13F+2 0.91281 0.00000 -0.07955 0.00000 0.00000
|
|
83 13F-2 0.00000 0.91281 0.00000 -0.07955 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.07304
|
|
89 14F+2 -0.62075 0.00000 0.05656 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.62075 0.00000 0.05656 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(PIU)--V (SGU)--V (PIG)--V (PIG)--V (DLTU)--
|
|
Eigenvalues -- 9.16191 9.19514 9.22768 9.22768 9.28541
|
|
1 1 F 1S 0.00000 0.09645 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.15099 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.29653 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.33766 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.94681 0.00000 0.00000 0.00000
|
|
6 6PX 0.03005 0.00000 0.01476 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.01476 0.00000
|
|
8 6PZ 0.00000 0.10892 0.00000 0.00000 0.00000
|
|
9 7PX -0.05165 0.00000 -0.00569 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00569 0.00000
|
|
11 7PZ 0.00000 -0.37529 0.00000 0.00000 0.00000
|
|
12 8PX 0.05356 0.00000 -0.85293 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.85293 0.00000
|
|
14 8PZ 0.00000 -1.20934 0.00000 0.00000 0.00000
|
|
15 9PX -0.00885 0.00000 -0.03250 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.03250 0.00000
|
|
17 9PZ 0.00000 -0.20565 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.47210 0.00000 0.00000 0.00000
|
|
19 10D+1 0.81995 0.00000 -0.00849 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00849 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.85321
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.58772 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.52004 0.00000 0.14322 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.14322 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.61386
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.34903 0.00000 0.00000 0.00000
|
|
29 12D+1 0.21361 0.00000 0.72762 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.72762 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.28188
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.75551 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.21370 0.00000 0.93825 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.93825 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.04136
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.62272 0.00000 0.00000 0.00000
|
|
41 14F+1 0.07304 0.00000 -0.84173 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.84173 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00828
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 -0.09645 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 -0.15099 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.29653 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -1.33766 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -0.94681 0.00000 0.00000 0.00000
|
|
52 6PX 0.03005 0.00000 -0.01476 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.01476 0.00000
|
|
54 6PZ 0.00000 0.10892 0.00000 0.00000 0.00000
|
|
55 7PX -0.05165 0.00000 0.00569 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00569 0.00000
|
|
57 7PZ 0.00000 -0.37529 0.00000 0.00000 0.00000
|
|
58 8PX 0.05356 0.00000 0.85293 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.85293 0.00000
|
|
60 8PZ 0.00000 -1.20934 0.00000 0.00000 0.00000
|
|
61 9PX -0.00885 0.00000 0.03250 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.03250 0.00000
|
|
63 9PZ 0.00000 -0.20565 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.47210 0.00000 0.00000 0.00000
|
|
65 10D+1 -0.81995 0.00000 -0.00849 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.00849 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.85321
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.58772 0.00000 0.00000 0.00000
|
|
70 11D+1 0.52004 0.00000 0.14322 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.14322 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.61386
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.34903 0.00000 0.00000 0.00000
|
|
75 12D+1 -0.21361 0.00000 0.72762 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.72762 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.28188
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.75551 0.00000 0.00000 0.00000
|
|
80 13F+1 -0.21370 0.00000 -0.93825 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.93825 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.04136
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.62272 0.00000 0.00000 0.00000
|
|
87 14F+1 0.07304 0.00000 0.84173 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.84173 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00828
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(DLTU)-- (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 9.28541 9.54953 9.69835 9.69835 10.35668
|
|
1 1 F 1S 0.00000 -0.26511 0.00000 0.00000 0.02650
|
|
2 2S 0.00000 -0.61806 0.00000 0.00000 -0.24554
|
|
3 3S 0.00000 0.51462 0.00000 0.00000 -0.30631
|
|
4 4S 0.00000 0.22372 0.00000 0.00000 2.26434
|
|
5 5S 0.00000 -0.05199 0.00000 0.00000 0.54939
|
|
6 6PX 0.00000 0.00000 -0.06793 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.06793 0.00000
|
|
8 6PZ 0.00000 0.01593 0.00000 0.00000 0.40136
|
|
9 7PX 0.00000 0.00000 0.10500 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.10500 0.00000
|
|
11 7PZ 0.00000 -0.07366 0.00000 0.00000 -0.78675
|
|
12 8PX 0.00000 0.00000 0.17398 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.17398 0.00000
|
|
14 8PZ 0.00000 0.03393 0.00000 0.00000 -1.58623
|
|
15 9PX 0.00000 0.00000 -0.12285 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.12285 0.00000
|
|
17 9PZ 0.00000 -0.11482 0.00000 0.00000 -0.05734
|
|
18 10D 0 0.00000 0.81419 0.00000 0.00000 -0.74681
|
|
19 10D+1 0.00000 0.00000 0.88667 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.88667 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.85321 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.54228 0.00000 0.00000 1.19096
|
|
24 11D+1 0.00000 0.00000 -0.84675 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.84675 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.61386 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.29837 0.00000 0.00000 0.24608
|
|
29 12D+1 0.00000 0.00000 0.13262 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.13262 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.28188 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.12218 0.00000 0.00000 -0.50755
|
|
34 13F+1 0.00000 0.00000 -0.04375 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.04375 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.04136 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.06193 0.00000 0.00000 -0.09924
|
|
41 14F+1 0.00000 0.00000 0.32265 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.32265 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.00828 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 -0.26511 0.00000 0.00000 -0.02650
|
|
48 2S 0.00000 -0.61806 0.00000 0.00000 0.24554
|
|
49 3S 0.00000 0.51462 0.00000 0.00000 0.30631
|
|
50 4S 0.00000 0.22372 0.00000 0.00000 -2.26434
|
|
51 5S 0.00000 -0.05199 0.00000 0.00000 -0.54939
|
|
52 6PX 0.00000 0.00000 0.06793 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.06793 0.00000
|
|
54 6PZ 0.00000 -0.01593 0.00000 0.00000 0.40136
|
|
55 7PX 0.00000 0.00000 -0.10500 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 -0.10500 0.00000
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57 7PZ 0.00000 0.07366 0.00000 0.00000 -0.78675
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58 8PX 0.00000 0.00000 -0.17398 0.00000 0.00000
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|
59 8PY 0.00000 0.00000 0.00000 -0.17398 0.00000
|
|
60 8PZ 0.00000 -0.03393 0.00000 0.00000 -1.58623
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|
61 9PX 0.00000 0.00000 0.12285 0.00000 0.00000
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|
62 9PY 0.00000 0.00000 0.00000 0.12285 0.00000
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|
63 9PZ 0.00000 0.11482 0.00000 0.00000 -0.05734
|
|
64 10D 0 0.00000 0.81419 0.00000 0.00000 0.74681
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65 10D+1 0.00000 0.00000 0.88667 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.88667 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 -0.85321 0.00000 0.00000 0.00000 0.00000
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|
69 11D 0 0.00000 -0.54228 0.00000 0.00000 -1.19096
|
|
70 11D+1 0.00000 0.00000 -0.84675 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 -0.84675 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.61386 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.29837 0.00000 0.00000 -0.24608
|
|
75 12D+1 0.00000 0.00000 0.13262 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.13262 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 12D-2 -0.28188 0.00000 0.00000 0.00000 0.00000
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|
79 13F 0 0.00000 0.12218 0.00000 0.00000 -0.50755
|
|
80 13F+1 0.00000 0.00000 0.04375 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.04375 0.00000
|
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 13F-2 0.04136 0.00000 0.00000 0.00000 0.00000
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.06193 0.00000 0.00000 -0.09924
|
|
87 14F+1 0.00000 0.00000 -0.32265 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.32265 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 -0.00828 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
(SGG)--V (SGU)--V
|
|
Eigenvalues -- 12.56904 15.57084
|
|
1 1 F 1S 0.93419 -1.18896
|
|
2 2S 2.83254 -4.22260
|
|
3 3S -1.70458 1.67166
|
|
4 4S -1.03729 10.58005
|
|
5 5S 0.06228 5.13170
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.13759 0.12102
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -0.83941 -0.26430
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 0.77402 -7.82577
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.03409 -1.16394
|
|
18 10D 0 0.26692 -0.14775
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.05238 0.61372
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 -0.70949 2.65907
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.40973 0.12941
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 0.75387 -0.56407
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 F 1S 0.93419 1.18896
|
|
48 2S 2.83254 4.22260
|
|
49 3S -1.70458 -1.67166
|
|
50 4S -1.03729 -10.58005
|
|
51 5S 0.06228 -5.13170
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ -0.13759 0.12102
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ 0.83941 -0.26430
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -0.77402 -7.82577
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -0.03409 -1.16394
|
|
64 10D 0 0.26692 0.14775
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 -0.05238 -0.61372
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 -0.70949 -2.65907
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 0.40973 0.12941
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 -0.75387 -0.56407
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00520
|
|
2 2S -0.13620 0.31747
|
|
3 3S 0.00358 0.09640 0.03145
|
|
4 4S -0.08175 0.21501 0.06621 0.15005
|
|
5 5S -0.00343 0.00850 0.00271 0.00697 0.00059
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01107 0.02620 0.00948 0.03172 0.00521
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00955 0.02902 0.01092 0.03788 0.00665
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00582 0.01137 0.00454 0.01771 0.00371
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00043 0.00115 0.00038 0.00098 0.00011
|
|
18 10D 0 0.00013 -0.00071 -0.00027 -0.00095 -0.00016
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00071 0.00024 -0.00013 -0.00150 -0.00050
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|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 12D 0 0.00015 0.00171 0.00047 0.00042 -0.00022
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00003 0.00015 0.00008 0.00036 0.00008
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00038 -0.00121 -0.00033 -0.00039 0.00010
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S -0.00243 0.00686 0.00249 0.01120 0.00148
|
|
48 2S 0.00686 -0.01680 -0.00665 -0.03200 -0.00423
|
|
49 3S 0.00249 -0.00665 -0.00248 -0.01055 -0.00124
|
|
50 4S 0.01120 -0.03200 -0.01055 -0.03266 -0.00244
|
|
51 5S 0.00148 -0.00423 -0.00124 -0.00244 0.00010
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00302 0.00562 0.00031 -0.00821 -0.00400
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00375 0.00742 0.00042 -0.01092 -0.00526
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00404 -0.01394 -0.00546 -0.01965 -0.00381
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00070 -0.00181 -0.00058 -0.00147 -0.00014
|
|
64 10D 0 -0.00062 0.00130 0.00035 0.00055 -0.00008
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00136 0.00413 0.00112 0.00139 -0.00035
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00083 -0.00250 -0.00088 -0.00271 -0.00038
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00027 0.00071 0.00020 0.00028 -0.00005
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00088 0.00024 0.00015 -0.00011
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.16074
|
|
7 6PY 0.00000 0.16074
|
|
8 6PZ 0.00000 0.00000 0.06547
|
|
9 7PX 0.19778 0.00000 0.00000 0.24337
|
|
10 7PY 0.00000 0.19778 0.00000 0.00000 0.24337
|
|
11 7PZ 0.00000 0.00000 0.08472 0.00000 0.00000
|
|
12 8PX 0.13170 0.00000 0.00000 0.16201 0.00000
|
|
13 8PY 0.00000 0.13170 0.00000 0.00000 0.16201
|
|
14 8PZ 0.00000 0.00000 0.05144 0.00000 0.00000
|
|
15 9PX 0.00804 0.00000 0.00000 0.00987 0.00000
|
|
16 9PY 0.00000 0.00804 0.00000 0.00000 0.00987
|
|
17 9PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00183 0.00000 0.00000
|
|
19 10D+1 -0.00092 0.00000 0.00000 -0.00113 0.00000
|
|
20 10D-1 0.00000 -0.00092 0.00000 0.00000 -0.00113
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00645 0.00000 0.00000
|
|
24 11D+1 -0.00263 0.00000 0.00000 -0.00326 0.00000
|
|
25 11D-1 0.00000 -0.00263 0.00000 0.00000 -0.00326
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00403 0.00000 0.00000
|
|
29 12D+1 -0.00157 0.00000 0.00000 -0.00193 0.00000
|
|
30 12D-1 0.00000 -0.00157 0.00000 0.00000 -0.00193
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
34 13F+1 0.00114 0.00000 0.00000 0.00140 0.00000
|
|
35 13F-1 0.00000 0.00114 0.00000 0.00000 0.00140
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
41 14F+1 0.00122 0.00000 0.00000 0.00151 0.00000
|
|
42 14F-1 0.00000 0.00122 0.00000 0.00000 0.00151
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00400 0.00000 0.00000
|
|
52 6PX -0.01484 0.00000 0.00000 -0.01753 0.00000
|
|
53 6PY 0.00000 -0.01484 0.00000 0.00000 -0.01753
|
|
54 6PZ 0.00000 0.00000 -0.06244 0.00000 0.00000
|
|
55 7PX -0.01753 0.00000 0.00000 -0.02068 0.00000
|
|
56 7PY 0.00000 -0.01753 0.00000 0.00000 -0.02068
|
|
57 7PZ 0.00000 0.00000 -0.08125 0.00000 0.00000
|
|
58 8PX -0.02139 0.00000 0.00000 -0.02573 0.00000
|
|
59 8PY 0.00000 -0.02139 0.00000 0.00000 -0.02573
|
|
60 8PZ 0.00000 0.00000 -0.05168 0.00000 0.00000
|
|
61 9PX -0.00430 0.00000 0.00000 -0.00525 0.00000
|
|
62 9PY 0.00000 -0.00430 0.00000 0.00000 -0.00525
|
|
63 9PZ 0.00000 0.00000 -0.00164 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00164 0.00000 0.00000
|
|
65 10D+1 0.00080 0.00000 0.00000 0.00098 0.00000
|
|
66 10D-1 0.00000 0.00080 0.00000 0.00000 0.00098
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00608 0.00000 0.00000
|
|
70 11D+1 0.00437 0.00000 0.00000 0.00540 0.00000
|
|
71 11D-1 0.00000 0.00437 0.00000 0.00000 0.00540
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00443 0.00000 0.00000
|
|
75 12D+1 -0.00025 0.00000 0.00000 -0.00030 0.00000
|
|
76 12D-1 0.00000 -0.00025 0.00000 0.00000 -0.00030
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00092 0.00000 0.00000
|
|
80 13F+1 0.00040 0.00000 0.00000 0.00050 0.00000
|
|
81 13F-1 0.00000 0.00040 0.00000 0.00000 0.00050
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.00165 0.00000 0.00000
|
|
87 14F+1 0.00157 0.00000 0.00000 0.00193 0.00000
|
|
88 14F-1 0.00000 0.00157 0.00000 0.00000 0.00193
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.10970
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|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00130 0.00000 0.00000 0.00075
|
|
80 13F+1 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
81 13F-1 0.00140 0.00000 0.00000 0.00090 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00213 0.00000 0.00000 0.00128
|
|
87 14F+1 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
88 14F-1 0.00151 0.00000 0.00000 0.00090 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00048
|
|
62 9PY 0.00000 0.00048
|
|
63 9PZ 0.00000 0.00000 0.00005
|
|
64 10D 0 0.00000 0.00000 0.00004 0.00006
|
|
65 10D+1 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
66 10D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00013 0.00019 0.00000
|
|
70 11D+1 0.00003 0.00000 0.00000 0.00000 0.00004
|
|
71 11D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00011 0.00010 0.00000
|
|
75 12D+1 0.00008 0.00000 0.00000 0.00000 0.00001
|
|
76 12D-1 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00002 0.00003 0.00000
|
|
80 13F+1 0.00005 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00003 0.00005 0.00000
|
|
87 14F+1 0.00002 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00001
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00070
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
71 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
76 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00018
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00031
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
76 12D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00002
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00002
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00001
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00005
|
|
87 14F+1 0.00000 0.00003
|
|
88 14F-1 0.00000 0.00000 0.00003
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00520
|
|
2 2S -0.13620 0.31747
|
|
3 3S 0.00358 0.09640 0.03145
|
|
4 4S -0.08175 0.21501 0.06621 0.15005
|
|
5 5S -0.00343 0.00850 0.00271 0.00697 0.00059
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01107 0.02620 0.00948 0.03172 0.00521
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00955 0.02902 0.01092 0.03788 0.00665
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00582 0.01137 0.00454 0.01771 0.00371
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00043 0.00115 0.00038 0.00098 0.00011
|
|
18 10D 0 0.00013 -0.00071 -0.00027 -0.00095 -0.00016
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00071 0.00024 -0.00013 -0.00150 -0.00050
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00015 0.00171 0.00047 0.00042 -0.00022
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00003 0.00015 0.00008 0.00036 0.00008
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00038 -0.00121 -0.00033 -0.00039 0.00010
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S -0.00243 0.00686 0.00249 0.01120 0.00148
|
|
48 2S 0.00686 -0.01680 -0.00665 -0.03200 -0.00423
|
|
49 3S 0.00249 -0.00665 -0.00248 -0.01055 -0.00124
|
|
50 4S 0.01120 -0.03200 -0.01055 -0.03266 -0.00244
|
|
51 5S 0.00148 -0.00423 -0.00124 -0.00244 0.00010
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00302 0.00562 0.00031 -0.00821 -0.00400
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00375 0.00742 0.00042 -0.01092 -0.00526
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00404 -0.01394 -0.00546 -0.01965 -0.00381
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00070 -0.00181 -0.00058 -0.00147 -0.00014
|
|
64 10D 0 -0.00062 0.00130 0.00035 0.00055 -0.00008
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00136 0.00413 0.00112 0.00139 -0.00035
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00083 -0.00250 -0.00088 -0.00271 -0.00038
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00027 0.00071 0.00020 0.00028 -0.00005
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00088 0.00024 0.00015 -0.00011
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.16074
|
|
7 6PY 0.00000 0.16074
|
|
8 6PZ 0.00000 0.00000 0.06547
|
|
9 7PX 0.19778 0.00000 0.00000 0.24337
|
|
10 7PY 0.00000 0.19778 0.00000 0.00000 0.24337
|
|
11 7PZ 0.00000 0.00000 0.08472 0.00000 0.00000
|
|
12 8PX 0.13170 0.00000 0.00000 0.16201 0.00000
|
|
13 8PY 0.00000 0.13170 0.00000 0.00000 0.16201
|
|
14 8PZ 0.00000 0.00000 0.05144 0.00000 0.00000
|
|
15 9PX 0.00804 0.00000 0.00000 0.00987 0.00000
|
|
16 9PY 0.00000 0.00804 0.00000 0.00000 0.00987
|
|
17 9PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00183 0.00000 0.00000
|
|
19 10D+1 -0.00092 0.00000 0.00000 -0.00113 0.00000
|
|
20 10D-1 0.00000 -0.00092 0.00000 0.00000 -0.00113
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00645 0.00000 0.00000
|
|
24 11D+1 -0.00263 0.00000 0.00000 -0.00326 0.00000
|
|
25 11D-1 0.00000 -0.00263 0.00000 0.00000 -0.00326
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00403 0.00000 0.00000
|
|
29 12D+1 -0.00157 0.00000 0.00000 -0.00193 0.00000
|
|
30 12D-1 0.00000 -0.00157 0.00000 0.00000 -0.00193
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
34 13F+1 0.00114 0.00000 0.00000 0.00140 0.00000
|
|
35 13F-1 0.00000 0.00114 0.00000 0.00000 0.00140
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
41 14F+1 0.00122 0.00000 0.00000 0.00151 0.00000
|
|
42 14F-1 0.00000 0.00122 0.00000 0.00000 0.00151
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00400 0.00000 0.00000
|
|
52 6PX -0.01484 0.00000 0.00000 -0.01753 0.00000
|
|
53 6PY 0.00000 -0.01484 0.00000 0.00000 -0.01753
|
|
54 6PZ 0.00000 0.00000 -0.06244 0.00000 0.00000
|
|
55 7PX -0.01753 0.00000 0.00000 -0.02068 0.00000
|
|
56 7PY 0.00000 -0.01753 0.00000 0.00000 -0.02068
|
|
57 7PZ 0.00000 0.00000 -0.08125 0.00000 0.00000
|
|
58 8PX -0.02139 0.00000 0.00000 -0.02573 0.00000
|
|
59 8PY 0.00000 -0.02139 0.00000 0.00000 -0.02573
|
|
60 8PZ 0.00000 0.00000 -0.05168 0.00000 0.00000
|
|
61 9PX -0.00430 0.00000 0.00000 -0.00525 0.00000
|
|
62 9PY 0.00000 -0.00430 0.00000 0.00000 -0.00525
|
|
63 9PZ 0.00000 0.00000 -0.00164 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00164 0.00000 0.00000
|
|
65 10D+1 0.00080 0.00000 0.00000 0.00098 0.00000
|
|
66 10D-1 0.00000 0.00080 0.00000 0.00000 0.00098
|
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87 14F+1 0.00000 0.00122 0.00000 0.00000 0.00151
|
|
88 14F-1 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.24337
|
|
57 7PZ 0.00000 0.10970
|
|
58 8PX 0.00000 0.00000 0.10844
|
|
59 8PY 0.16201 0.00000 0.00000 0.10844
|
|
60 8PZ 0.00000 0.06668 0.00000 0.00000 0.04171
|
|
61 9PX 0.00000 0.00000 0.00679 0.00000 0.00000
|
|
62 9PY 0.00987 0.00000 0.00000 0.00679 0.00000
|
|
63 9PZ 0.00000 0.00203 0.00000 0.00000 0.00134
|
|
64 10D 0 0.00000 0.00237 0.00000 0.00000 0.00137
|
|
65 10D+1 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
66 10D-1 0.00113 0.00000 0.00000 0.00070 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00839 0.00000 0.00000 0.00494
|
|
70 11D+1 0.00000 0.00000 0.00189 0.00000 0.00000
|
|
71 11D-1 0.00326 0.00000 0.00000 0.00189 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00526 0.00000 0.00000 0.00342
|
|
75 12D+1 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
76 12D-1 0.00193 0.00000 0.00000 0.00129 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00130 0.00000 0.00000 0.00075
|
|
80 13F+1 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
81 13F-1 0.00140 0.00000 0.00000 0.00090 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00213 0.00000 0.00000 0.00128
|
|
87 14F+1 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
88 14F-1 0.00151 0.00000 0.00000 0.00090 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00048
|
|
62 9PY 0.00000 0.00048
|
|
63 9PZ 0.00000 0.00000 0.00005
|
|
64 10D 0 0.00000 0.00000 0.00004 0.00006
|
|
65 10D+1 0.00003 0.00000 0.00000 0.00000 0.00001
|
|
66 10D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00013 0.00019 0.00000
|
|
70 11D+1 0.00003 0.00000 0.00000 0.00000 0.00004
|
|
71 11D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00011 0.00010 0.00000
|
|
75 12D+1 0.00008 0.00000 0.00000 0.00000 0.00001
|
|
76 12D-1 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00002 0.00003 0.00000
|
|
80 13F+1 0.00005 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00003 0.00005 0.00000
|
|
87 14F+1 0.00002 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00001
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00070
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
71 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
76 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00018
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00031
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
76 12D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00002
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00002
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
81 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00001
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00005
|
|
87 14F+1 0.00000 0.00003
|
|
88 14F-1 0.00000 0.00000 0.00003
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.01039
|
|
2 2S -0.02754 0.63495
|
|
3 3S 0.00381 0.14498 0.06290
|
|
4 4S -0.02411 0.35606 0.06891 0.30010
|
|
5 5S -0.00042 0.00780 0.00131 0.01080 0.00118
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 0.00000 0.00002 0.00000 0.00043 0.00010
|
|
48 2S 0.00002 -0.00184 -0.00016 -0.01143 -0.00220
|
|
49 3S 0.00000 -0.00016 0.00000 -0.00174 -0.00032
|
|
50 4S 0.00043 -0.01143 -0.00174 -0.02295 -0.00233
|
|
51 5S 0.00010 -0.00220 -0.00032 -0.00233 0.00015
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00015 0.00000 -0.00080 -0.00020
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00003 0.00177 0.00003 -0.00459 -0.00118
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00048 -0.01126 -0.00247 -0.02126 -0.00268
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00006 -0.00119 -0.00020 -0.00158 -0.00017
|
|
64 10D 0 0.00000 0.00005 0.00000 0.00003 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00004 0.00153 0.00019 0.00046 -0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00015 -0.00235 -0.00055 -0.00235 -0.00010
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00007 0.00000 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00043 0.00009 0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.32149
|
|
7 6PY 0.00000 0.32149
|
|
8 6PZ 0.00000 0.00000 0.13095
|
|
9 7PX 0.23558 0.00000 0.00000 0.48673
|
|
10 7PY 0.00000 0.23558 0.00000 0.00000 0.48673
|
|
11 7PZ 0.00000 0.00000 0.10091 0.00000 0.00000
|
|
12 8PX 0.05199 0.00000 0.00000 0.20764 0.00000
|
|
13 8PY 0.00000 0.05199 0.00000 0.00000 0.20764
|
|
14 8PZ 0.00000 0.00000 0.02031 0.00000 0.00000
|
|
15 9PX 0.00073 0.00000 0.00000 0.00395 0.00000
|
|
16 9PY 0.00000 0.00073 0.00000 0.00000 0.00395
|
|
17 9PZ 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.48673
|
|
57 7PZ 0.00000 0.21940
|
|
58 8PX 0.00000 0.00000 0.21688
|
|
59 8PY 0.20764 0.00000 0.00000 0.21688
|
|
60 8PZ 0.00000 0.08546 0.00000 0.00000 0.08342
|
|
61 9PX 0.00000 0.00000 0.00835 0.00000 0.00000
|
|
62 9PY 0.00395 0.00000 0.00000 0.00835 0.00000
|
|
63 9PZ 0.00000 0.00081 0.00000 0.00000 0.00164
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00096
|
|
62 9PY 0.00000 0.00096
|
|
63 9PZ 0.00000 0.00000 0.00010
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00011
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00002
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00141
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
71 11D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00035
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00062
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
76 12D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00003
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00003
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00002
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00011
|
|
87 14F+1 0.00000 0.00005
|
|
88 14F-1 0.00000 0.00000 0.00005
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96329 0.98164 0.98164 0.00000
|
|
2 2S 1.08983 0.54492 0.54492 0.00000
|
|
3 3S 0.27677 0.13838 0.13838 0.00000
|
|
4 4S 0.64370 0.32185 0.32185 0.00000
|
|
5 5S 0.01169 0.00584 0.00584 0.00000
|
|
6 6PX 0.60821 0.30410 0.30410 0.00000
|
|
7 6PY 0.60821 0.30410 0.30410 0.00000
|
|
8 6PZ 0.26937 0.13468 0.13468 0.00000
|
|
9 7PX 0.92478 0.46239 0.46239 0.00000
|
|
10 7PY 0.92478 0.46239 0.46239 0.00000
|
|
11 7PZ 0.50375 0.25187 0.25187 0.00000
|
|
12 8PX 0.45358 0.22679 0.22679 0.00000
|
|
13 8PY 0.45358 0.22679 0.22679 0.00000
|
|
14 8PZ 0.22914 0.11457 0.11457 0.00000
|
|
15 9PX 0.00856 0.00428 0.00428 0.00000
|
|
16 9PY 0.00856 0.00428 0.00428 0.00000
|
|
17 9PZ -0.00072 -0.00036 -0.00036 0.00000
|
|
18 10D 0 0.00072 0.00036 0.00036 0.00000
|
|
19 10D+1 0.00013 0.00006 0.00006 0.00000
|
|
20 10D-1 0.00013 0.00006 0.00006 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01108 0.00554 0.00554 0.00000
|
|
24 11D+1 0.00338 0.00169 0.00169 0.00000
|
|
25 11D-1 0.00338 0.00169 0.00169 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00135 -0.00068 -0.00068 0.00000
|
|
29 12D+1 -0.00047 -0.00024 -0.00024 0.00000
|
|
30 12D-1 -0.00047 -0.00024 -0.00024 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00044 0.00022 0.00022 0.00000
|
|
34 13F+1 0.00011 0.00006 0.00006 0.00000
|
|
35 13F-1 0.00011 0.00006 0.00006 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00229 0.00115 0.00115 0.00000
|
|
41 14F+1 0.00173 0.00086 0.00086 0.00000
|
|
42 14F-1 0.00173 0.00086 0.00086 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 F 1S 1.96329 0.98164 0.98164 0.00000
|
|
48 2S 1.08983 0.54492 0.54492 0.00000
|
|
49 3S 0.27677 0.13838 0.13838 0.00000
|
|
50 4S 0.64370 0.32185 0.32185 0.00000
|
|
51 5S 0.01169 0.00584 0.00584 0.00000
|
|
52 6PX 0.60821 0.30410 0.30410 0.00000
|
|
53 6PY 0.60821 0.30410 0.30410 0.00000
|
|
54 6PZ 0.26937 0.13468 0.13468 0.00000
|
|
55 7PX 0.92478 0.46239 0.46239 0.00000
|
|
56 7PY 0.92478 0.46239 0.46239 0.00000
|
|
57 7PZ 0.50375 0.25187 0.25187 0.00000
|
|
58 8PX 0.45358 0.22679 0.22679 0.00000
|
|
59 8PY 0.45358 0.22679 0.22679 0.00000
|
|
60 8PZ 0.22914 0.11457 0.11457 0.00000
|
|
61 9PX 0.00856 0.00428 0.00428 0.00000
|
|
62 9PY 0.00856 0.00428 0.00428 0.00000
|
|
63 9PZ -0.00072 -0.00036 -0.00036 0.00000
|
|
64 10D 0 0.00072 0.00036 0.00036 0.00000
|
|
65 10D+1 0.00013 0.00006 0.00006 0.00000
|
|
66 10D-1 0.00013 0.00006 0.00006 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.01108 0.00554 0.00554 0.00000
|
|
70 11D+1 0.00338 0.00169 0.00169 0.00000
|
|
71 11D-1 0.00338 0.00169 0.00169 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00135 -0.00068 -0.00068 0.00000
|
|
75 12D+1 -0.00047 -0.00024 -0.00024 0.00000
|
|
76 12D-1 -0.00047 -0.00024 -0.00024 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00044 0.00022 0.00022 0.00000
|
|
80 13F+1 0.00011 0.00006 0.00006 0.00000
|
|
81 13F-1 0.00011 0.00006 0.00006 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00229 0.00115 0.00115 0.00000
|
|
87 14F+1 0.00173 0.00086 0.00086 0.00000
|
|
88 14F-1 0.00173 0.00086 0.00086 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 9.035295 -0.035295
|
|
2 F -0.035295 9.035295
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 51.6157
|
|
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= -9.4801 YY= -9.4801 ZZ= -8.8280
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2174 YY= -0.2174 ZZ= 0.4347
|
|
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= -5.5252 YYYY= -5.5252 ZZZZ= -28.7824 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.8417 XXZZ= -6.4552 YYZZ= -6.4552
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.088304452486D+01 E-N=-5.380881128389D+02 KE= 1.985213089036D+02
|
|
Symmetry AG KE= 8.805075659879D+01
|
|
Symmetry B1G KE= 8.016666943314D-34
|
|
Symmetry B2G KE= 7.375188377051D+00
|
|
Symmetry B3G KE= 7.375188377051D+00
|
|
Symmetry AU KE= 5.135099860122D-33
|
|
Symmetry B1U KE= 8.334335640783D+01
|
|
Symmetry B2U KE= 6.188409571459D+00
|
|
Symmetry B3U KE= 6.188409571459D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -26.431321 37.251327
|
|
2 (SGU)--O -26.431072 37.248487
|
|
3 (SGG)--O -1.779584 3.673006
|
|
4 (SGU)--O -1.493450 4.423192
|
|
5 (PIU)--O -0.817176 3.094205
|
|
6 (PIU)--O -0.817176 3.094205
|
|
7 (SGG)--O -0.762135 3.101045
|
|
8 (PIG)--O -0.662690 3.687594
|
|
9 (PIG)--O -0.662690 3.687594
|
|
10 (SGU)--V 0.074991 2.242069
|
|
11 (SGG)--V 0.177671 0.443851
|
|
12 (SGU)--V 0.178677 2.050098
|
|
13 (PIU)--V 0.191878 0.357261
|
|
14 (PIU)--V 0.191878 0.357261
|
|
15 (PIG)--V 0.245563 0.346131
|
|
16 (PIG)--V 0.245563 0.346131
|
|
17 (SGG)--V 0.264213 0.405886
|
|
18 (SGU)--V 0.434713 0.848296
|
|
19 (DLTG)--V 0.776884 0.907784
|
|
20 (DLTG)--V 0.776884 0.907784
|
|
21 (PIU)--V 0.936161 1.182879
|
|
22 (PIU)--V 0.936161 1.182879
|
|
23 (SGG)--V 0.958977 1.430319
|
|
24 (DLTU)--V 1.030336 1.142284
|
|
25 (DLTU)--V 1.030336 1.142284
|
|
26 (SGU)--V 1.055217 1.791216
|
|
27 (PIG)--V 1.071842 1.876051
|
|
28 (PIG)--V 1.071842 1.876051
|
|
29 (PIU)--V 1.080734 2.545059
|
|
30 (PIU)--V 1.080734 2.545059
|
|
31 (SGU)--V 1.208021 2.447312
|
|
32 (SGG)--V 1.400355 2.979189
|
|
33 (PIG)--V 1.469380 1.971749
|
|
34 (PIG)--V 1.469380 1.971749
|
|
35 (SGG)--V 1.797547 3.518407
|
|
36 (PIU)--V 2.462647 3.315545
|
|
37 (PIU)--V 2.462647 3.315545
|
|
38 (DLTG)--V 2.581209 3.072626
|
|
39 (DLTG)--V 2.581209 3.072626
|
|
40 (SGG)--V 2.668851 3.800158
|
|
41 (PHIU)--V 2.749044 2.952381
|
|
42 (PHIU)--V 2.749044 2.952381
|
|
43 (DLTG)--V 2.854505 3.449522
|
|
44 (DLTG)--V 2.854505 3.449522
|
|
45 (DLTU)--V 2.887351 3.744841
|
|
46 (DLTU)--V 2.887351 3.744841
|
|
47 (SGU)--V 3.004504 5.183616
|
|
48 (PIG)--V 3.037217 3.828033
|
|
49 (PIG)--V 3.037217 3.828033
|
|
50 (PHIG)--V 3.051304 3.256769
|
|
51 (PHIG)--V 3.051304 3.256769
|
|
52 (SGU)--V 3.266984 3.839866
|
|
53 (PIU)--V 3.406495 3.933888
|
|
54 (PIU)--V 3.406495 3.933888
|
|
55 (DLTU)--V 3.573084 3.821095
|
|
56 (DLTU)--V 3.573084 3.821095
|
|
57 (SGG)--V 3.827894 6.340690
|
|
58 (SGU)--V 3.889722 6.901465
|
|
59 (PIG)--V 4.230118 5.189876
|
|
60 (PIG)--V 4.230118 5.189876
|
|
61 (PIU)--V 5.157133 11.886308
|
|
62 (PIU)--V 5.157133 11.886308
|
|
63 (SGG)--V 5.349123 11.832910
|
|
64 (PIG)--V 5.373491 11.845803
|
|
65 (PIG)--V 5.373491 11.845803
|
|
66 (SGU)--V 6.916707 12.967953
|
|
67 (SGG)--V 8.492165 10.990056
|
|
68 (PHIU)--V 8.707072 10.095951
|
|
69 (PHIU)--V 8.707072 10.095951
|
|
70 (DLTG)--V 8.746257 10.192770
|
|
71 (DLTG)--V 8.746257 10.192770
|
|
72 (PHIG)--V 8.824517 10.216003
|
|
73 (PHIG)--V 8.824517 10.216003
|
|
74 (PIU)--V 8.896163 10.458647
|
|
75 (PIU)--V 8.896163 10.458647
|
|
76 (DLTU)--V 8.958463 10.408461
|
|
77 (DLTU)--V 8.958463 10.408461
|
|
78 (DLTG)--V 9.159424 12.765307
|
|
79 (DLTG)--V 9.159424 12.765307
|
|
80 (PIU)--V 9.161907 12.731356
|
|
81 (PIU)--V 9.161907 12.731356
|
|
82 (SGU)--V 9.195137 11.721424
|
|
83 (PIG)--V 9.227675 10.735661
|
|
84 (PIG)--V 9.227675 10.735661
|
|
85 (DLTU)--V 9.285406 12.885854
|
|
86 (DLTU)--V 9.285406 12.885854
|
|
87 (SGG)--V 9.549529 15.023862
|
|
88 (PIG)--V 9.698349 13.284440
|
|
89 (PIG)--V 9.698349 13.284440
|
|
90 (SGU)--V 10.356678 14.049978
|
|
91 (SGG)--V 12.569036 34.087746
|
|
92 (SGU)--V 15.570838 44.681097
|
|
Total kinetic energy from orbitals= 1.985213089036D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
2 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 7.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F2\LOOS\05-Apr-2019\0
|
|
\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\
|
|
\Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.7576521\MP2=-199.2907869
|
|
\MP3=-199.2885152\PUHF=-198.7576521\PMP2-0=-199.2907869\MP4SDQ=-199.29
|
|
57643\CCSD=-199.2938111\CCSD(T)=-199.3131146\RMSD=3.073e-09\PG=D*H [C*
|
|
(F1.F1)]\\@
|
|
|
|
|
|
IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS,
|
|
WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN
|
|
THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO.
|
|
|
|
-- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"
|
|
Job cpu time: 0 days 10 hours 51 minutes 23.0 seconds.
|
|
File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 05:44:23 2019.
|