5946 lines
391 KiB
Plaintext
5946 lines
391 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=ClF.inp
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Output=ClF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123432.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123433.
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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 03:44:51 2019, MaxMem= 13421772800 cpu: 5.4
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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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Cl 1 R1
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Variables:
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R1 1.64275
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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 35
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AtmWgt= 18.9984033 34.9688527
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NucSpn= 1 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 -8.1650000
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NMagM= 2.6288670 0.8218740
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AtZNuc= 9.0000000 17.0000000
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Leave Link 101 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 1.8
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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 17 0 0.000000 0.000000 1.642751
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---------------------------------------------------------------------
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Stoichiometry ClF
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Framework group C*V[C*(FCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 -1.074106
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2 17 0 0.000000 0.000000 0.568645
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782
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Leave Link 202 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 0.7
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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: 16 primitive shells out of 94 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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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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 -2.029766717715
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0.7240000000D+00 0.1000000000D+01
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Atom Cl2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 1.074582379967
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 1.074582379967
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 1.074582379967
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.074582379967
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0.9768000000D+00 0.1000000000D+01
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Atom Cl2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.074582379967
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0.1625000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 1.074582379967
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0.5910000000D-01 0.1000000000D+01
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Atom Cl2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 1.074582379967
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 1.074582379967
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 1.074582379967
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0.1022000000D+01 0.1000000000D+01
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Atom Cl2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 1.074582379967
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0.1301000000D+00 0.1000000000D+01
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Atom Cl2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 1.074582379967
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0.4190000000D-01 0.1000000000D+01
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Atom Cl2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 1.074582379967
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0.1046000000D+01 0.1000000000D+01
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Atom Cl2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 1.074582379967
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0.3440000000D+00 0.1000000000D+01
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Atom Cl2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 1.074582379967
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0.1350000000D+00 0.1000000000D+01
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Atom Cl2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 1.074582379967
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0.7060000000D+00 0.1000000000D+01
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Atom Cl2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 1.074582379967
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0.3120000000D+00 0.1000000000D+01
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There are 50 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 40 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 23 symmetry adapted basis functions of B1 symmetry.
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There are 23 symmetry adapted basis functions of B2 symmetry.
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96 basis functions, 186 primitive gaussians, 114 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 49.2856940974 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 96 RedAO= T EigKep= 2.12D-03 NBF= 40 10 23 23
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NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23
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Leave Link 302 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 6.6
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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 03:44:53 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -558.437730670034
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
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(PI) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI)
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(PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI)
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(PHI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 03:44:53 2019, MaxMem= 13421772800 cpu: 7.0
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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=13689967.
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IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913
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LenX= 13416149913 LenY= 13416136476
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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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -558.853622135410
|
|
DIIS: error= 5.04D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -558.853622135410 IErMin= 1 ErrMin= 5.04D-02
|
|
ErrMax= 5.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-01 BMatP= 2.46D-01
|
|
IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.546 Goal= None Shift= 0.000
|
|
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.10D-03 MaxDP=7.08D-02 OVMax= 6.26D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -558.898400952374 Delta-E= -0.044778816965 Rises=F Damp=F
|
|
DIIS: error= 7.43D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -558.898400952374 IErMin= 2 ErrMin= 7.43D-03
|
|
ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-03 BMatP= 2.46D-01
|
|
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02
|
|
Coeff-Com: 0.571D-01 0.943D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.529D-01 0.947D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=6.03D-04 MaxDP=1.08D-02 DE=-4.48D-02 OVMax= 3.01D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -558.901694378129 Delta-E= -0.003293425754 Rises=F Damp=F
|
|
DIIS: error= 5.51D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -558.901694378129 IErMin= 3 ErrMin= 5.51D-03
|
|
ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 8.49D-03
|
|
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02
|
|
Coeff-Com: -0.130D-01 0.357D+00 0.656D+00
|
|
Coeff-En: 0.000D+00 0.115D+00 0.885D+00
|
|
Coeff: -0.123D-01 0.344D+00 0.668D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=2.35D-04 MaxDP=5.07D-03 DE=-3.29D-03 OVMax= 1.56D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -558.903344181140 Delta-E= -0.001649803011 Rises=F Damp=F
|
|
DIIS: error= 8.99D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -558.903344181140 IErMin= 4 ErrMin= 8.99D-04
|
|
ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 3.02D-03
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03
|
|
Coeff-Com: -0.548D-02 0.994D-02 0.120D+00 0.876D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.543D-02 0.985D-02 0.119D+00 0.877D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=3.59D-05 MaxDP=5.53D-04 DE=-1.65D-03 OVMax= 1.64D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -558.903384708001 Delta-E= -0.000040526861 Rises=F Damp=F
|
|
DIIS: error= 1.45D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -558.903384708001 IErMin= 5 ErrMin= 1.45D-04
|
|
ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 5.85D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
|
|
Coeff-Com: 0.137D-02-0.234D-01-0.447D-01-0.742D-01 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.137D-02-0.234D-01-0.447D-01-0.741D-01 0.114D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=1.62D-05 MaxDP=4.49D-04 DE=-4.05D-05 OVMax= 8.84D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -558.903388262592 Delta-E= -0.000003554591 Rises=F Damp=F
|
|
DIIS: error= 5.79D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -558.903388262592 IErMin= 6 ErrMin= 5.79D-05
|
|
ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.06D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.169D-04 0.461D-02 0.554D-02-0.427D-01-0.216D+00 0.125D+01
|
|
Coeff: -0.169D-04 0.461D-02 0.554D-02-0.427D-01-0.216D+00 0.125D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=5.09D-06 MaxDP=1.07D-04 DE=-3.55D-06 OVMax= 3.33D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -558.903388662985 Delta-E= -0.000000400393 Rises=F Damp=F
|
|
DIIS: error= 2.35D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -558.903388662985 IErMin= 7 ErrMin= 2.35D-05
|
|
ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.69D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.155D-03 0.944D-03 0.426D-02 0.215D-01-0.603D-01-0.353D+00
|
|
Coeff-Com: 0.139D+01
|
|
Coeff: -0.155D-03 0.944D-03 0.426D-02 0.215D-01-0.603D-01-0.353D+00
|
|
Coeff: 0.139D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=2.16D-06 MaxDP=5.81D-05 DE=-4.00D-07 OVMax= 1.65D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -558.903388715766 Delta-E= -0.000000052780 Rises=F Damp=F
|
|
DIIS: error= 3.46D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -558.903388715766 IErMin= 8 ErrMin= 3.46D-06
|
|
ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-10 BMatP= 1.73D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.138D-04-0.530D-03-0.484D-03 0.198D-02 0.173D-01-0.876D-01
|
|
Coeff-Com: -0.227D-01 0.109D+01
|
|
Coeff: 0.138D-04-0.530D-03-0.484D-03 0.198D-02 0.173D-01-0.876D-01
|
|
Coeff: -0.227D-01 0.109D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=3.96D-07 MaxDP=8.87D-06 DE=-5.28D-08 OVMax= 2.70D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -558.903388717759 Delta-E= -0.000000001993 Rises=F Damp=F
|
|
DIIS: error= 7.82D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -558.903388717759 IErMin= 9 ErrMin= 7.82D-07
|
|
ErrMax= 7.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 9.80D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.170D-05 0.564D-04-0.459D-04-0.997D-03-0.341D-03 0.247D-01
|
|
Coeff-Com: -0.422D-01-0.199D+00 0.122D+01
|
|
Coeff: 0.170D-05 0.564D-04-0.459D-04-0.997D-03-0.341D-03 0.247D-01
|
|
Coeff: -0.422D-01-0.199D+00 0.122D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=5.44D-08 MaxDP=1.06D-06 DE=-1.99D-09 OVMax= 4.47D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -558.903388717801 Delta-E= -0.000000000042 Rises=F Damp=F
|
|
DIIS: error= 6.19D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -558.903388717801 IErMin=10 ErrMin= 6.19D-08
|
|
ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 1.67D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.571D-06-0.374D-05 0.232D-04 0.198D-03-0.267D-03-0.440D-02
|
|
Coeff-Com: 0.115D-01 0.219D-01-0.281D+00 0.125D+01
|
|
Coeff: -0.571D-06-0.374D-05 0.232D-04 0.198D-03-0.267D-03-0.440D-02
|
|
Coeff: 0.115D-01 0.219D-01-0.281D+00 0.125D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=9.51D-09 MaxDP=2.28D-07 DE=-4.18D-11 OVMax= 3.78D-07
|
|
|
|
SCF Done: E(ROHF) = -558.903388718 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.95D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.587034730764D+02 PE=-1.430668401783D+03 EE= 2.637758458917D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 03:44:56 2019, MaxMem= 13421772800 cpu: 57.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.15D-04
|
|
Largest core mixing into a valence orbital is 1.56D-04
|
|
Largest valence mixing into a core orbital is 4.15D-04
|
|
Largest core mixing into a valence orbital is 1.56D-04
|
|
Range of M.O.s used for correlation: 7 96
|
|
NBasis= 96 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83
|
|
Singles contribution to E2= -0.7227761665D-14
|
|
Leave Link 801 at Fri Apr 5 03:44:57 2019, MaxMem= 13421772800 cpu: 19.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421334716
|
|
LASXX= 609939 LTotXX= 609939 LenRXX= 609939
|
|
LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650
|
|
NonZer= 4316130 LenScr= 6881280 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11620869
|
|
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 7 LenV= 13421334716
|
|
LASXX= 609939 LTotXX= 609939 LenRXX= 4129650
|
|
LTotAB= 542536 MaxLAS= 4129650 LenRXY= 542536
|
|
NonZer= 4316130 LenScr= 6881280 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11553466
|
|
MaxDsk= -1 SrtSym= F 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 = 0.1535459632D-01 E2= -0.5735089794D-01
|
|
alpha-beta T2 = 0.8969089403D-01 E2= -0.3437280890D+00
|
|
beta-beta T2 = 0.1535459632D-01 E2= -0.5735089794D-01
|
|
ANorm= 0.1058489531D+01
|
|
E2 = -0.4584298848D+00 EUMP2 = -0.55936181860264D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.55890338872D+03 E(PMP2)= -0.55936181860D+03
|
|
Leave Link 804 at Fri Apr 5 03:45:02 2019, MaxMem= 13421772800 cpu: 122.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13630267.
|
|
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= 4656 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)= 0.23208748D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0072246D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4483488946
|
|
E3= -0.12901090D-01 EROMP3= -0.55937471969D+03
|
|
E4(SDQ)= -0.55257288D-02 ROMP4(SDQ)= -0.55938024542D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.44812223 E(Corr)= -559.35151094
|
|
NORM(A)= 0.10548987D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.6832079D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4517800119
|
|
DE(Corr)= -0.46071817 E(CORR)= -559.36410689 Delta=-1.26D-02
|
|
NORM(A)= 0.10561344D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.4829111D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4606314106
|
|
DE(Corr)= -0.46416609 E(CORR)= -559.36755480 Delta=-3.45D-03
|
|
NORM(A)= 0.10598138D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.5552987D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4768617595
|
|
DE(Corr)= -0.46698980 E(CORR)= -559.37037852 Delta=-2.82D-03
|
|
NORM(A)= 0.10699075D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.8567251D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4739045908
|
|
DE(Corr)= -0.47594100 E(CORR)= -559.37932972 Delta=-8.95D-03
|
|
NORM(A)= 0.10680690D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6424361D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4747847610
|
|
DE(Corr)= -0.47429706 E(CORR)= -559.37768578 Delta= 1.64D-03
|
|
NORM(A)= 0.10687596D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.8622211D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4747735779
|
|
DE(Corr)= -0.47477662 E(CORR)= -559.37816534 Delta=-4.80D-04
|
|
NORM(A)= 0.10687716D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.6754091D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4747758039
|
|
DE(Corr)= -0.47477878 E(CORR)= -559.37816750 Delta=-2.16D-06
|
|
NORM(A)= 0.10687716D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3122252D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4747758272
|
|
DE(Corr)= -0.47477420 E(CORR)= -559.37816292 Delta= 4.58D-06
|
|
NORM(A)= 0.10687720D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0115137D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4747754897
|
|
DE(Corr)= -0.47477545 E(CORR)= -559.37816417 Delta=-1.25D-06
|
|
NORM(A)= 0.10687721D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.6690759D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4747756944
|
|
DE(Corr)= -0.47477552 E(CORR)= -559.37816424 Delta=-6.76D-08
|
|
NORM(A)= 0.10687722D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3382936D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4747756997
|
|
DE(Corr)= -0.47477566 E(CORR)= -559.37816438 Delta=-1.44D-07
|
|
NORM(A)= 0.10687723D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.3024334D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4747757433
|
|
DE(Corr)= -0.47477573 E(CORR)= -559.37816445 Delta=-6.61D-08
|
|
NORM(A)= 0.10687724D+01
|
|
CI/CC converged in 13 iterations to DelEn=-6.61D-08 Conv= 1.00D-07 ErrA1= 5.30D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.12D-02
|
|
Time for triples= 53563.69 seconds.
|
|
T4(CCSD)= -0.19395986D-01
|
|
T5(CCSD)= 0.87015743D-03
|
|
CCSD(T)= -0.55939669027D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 04:25:47 2019, MaxMem= 13421772800 cpu: 56163.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI)
|
|
(PHI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.94160 -26.35958 -10.65821 -8.12555 -8.12155
|
|
Alpha occ. eigenvalues -- -8.12155 -1.63627 -1.10725 -0.72347 -0.72347
|
|
Alpha occ. eigenvalues -- -0.69671 -0.49570 -0.49570
|
|
Alpha virt. eigenvalues -- 0.03402 0.10281 0.10880 0.10880 0.13278
|
|
Alpha virt. eigenvalues -- 0.21807 0.23749 0.23749 0.33014 0.33014
|
|
Alpha virt. eigenvalues -- 0.38492 0.41163 0.41163 0.48572 0.60833
|
|
Alpha virt. eigenvalues -- 0.60833 0.65156 0.87456 0.87456 0.87881
|
|
Alpha virt. eigenvalues -- 0.87881 0.88545 0.89841 0.89841 1.02646
|
|
Alpha virt. eigenvalues -- 1.09075 1.09075 1.16194 1.16194 1.21299
|
|
Alpha virt. eigenvalues -- 1.23149 1.23149 1.29950 1.29950 1.33000
|
|
Alpha virt. eigenvalues -- 1.63152 1.63152 1.71084 2.33507 2.45492
|
|
Alpha virt. eigenvalues -- 2.45492 2.46769 2.53448 2.53448 2.57982
|
|
Alpha virt. eigenvalues -- 2.57982 2.79555 2.79555 2.79775 2.79775
|
|
Alpha virt. eigenvalues -- 2.86440 2.90919 2.90919 3.02477 3.02477
|
|
Alpha virt. eigenvalues -- 3.04079 3.04079 3.15456 3.15456 3.19583
|
|
Alpha virt. eigenvalues -- 3.23302 3.23302 3.74131 3.82009 3.82009
|
|
Alpha virt. eigenvalues -- 4.03230 5.30517 5.30517 5.60049 6.28085
|
|
Alpha virt. eigenvalues -- 8.79914 8.79914 8.86410 8.86410 9.14799
|
|
Alpha virt. eigenvalues -- 9.14799 9.15598 9.28950 9.28950 9.37842
|
|
Alpha virt. eigenvalues -- 9.37842 9.56843 14.14789
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.94160 -26.35958 -10.65821 -8.12555 -8.12155
|
|
1 1 F 1S 0.00001 0.97654 -0.00008 0.00032 0.00000
|
|
2 2S 0.00004 -0.00899 -0.00010 0.00112 0.00000
|
|
3 3S 0.00000 0.04358 -0.00006 0.00002 0.00000
|
|
4 4S -0.00012 0.00627 0.00196 -0.00729 0.00000
|
|
5 5S -0.00007 0.00170 0.00074 -0.00449 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00117 0.00007 -0.00012 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00001 -0.00092 0.00055 -0.00072 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00012 0.00290 0.00153 -0.00623 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00001 0.00049 0.00010 -0.00077 0.00000
|
|
18 10D 0 0.00000 -0.00013 0.00005 -0.00010 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
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 -0.00002 -0.00011 0.00021 -0.00036 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
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 -0.00005 0.00100 0.00044 -0.00200 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00066
|
|
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 -0.00007 0.00011 -0.00010 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00001 0.00029 -0.00020 0.00022 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
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 Cl 1S 0.99954 0.00001 -0.28121 -0.00199 0.00000
|
|
48 2S 0.00193 0.00011 0.97920 0.00782 0.00000
|
|
49 3S 0.00016 0.00031 -0.00711 -0.00083 0.00000
|
|
50 4S -0.00040 0.00007 0.07902 -0.00193 0.00000
|
|
51 5S 0.00005 -0.00344 0.00076 0.00874 0.00000
|
|
52 6S 0.00003 -0.00086 -0.00067 0.00134 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.97388
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ -0.00009 0.00009 -0.00605 0.97129 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 -0.00520
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ -0.00014 0.00122 0.00183 -0.01132 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.05639
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00008 -0.00022 -0.00208 0.06301 0.00000
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00160
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ -0.00004 0.00236 0.00098 -0.00219 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ -0.00001 -0.00003 -0.00006 -0.00073 0.00000
|
|
68 12D 0 0.00001 0.00000 0.00136 -0.00157 0.00000
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00106
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00006 -0.00070 -0.00196 0.00390 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00107
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 -0.00079 0.00008 0.00104 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 -0.00001 -0.00012 -0.00008 0.00056 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 -0.00001 0.00027 0.00047 -0.00194 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00074
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.12155 -1.63627 -1.10725 -0.72347 -0.72347
|
|
1 1 F 1S 0.00000 -0.21293 0.06559 0.00000 0.00000
|
|
2 2S 0.00000 0.52007 -0.16756 0.00000 0.00000
|
|
3 3S 0.00000 0.15475 -0.05358 0.00000 0.00000
|
|
4 4S 0.00000 0.35567 -0.14722 0.00000 0.00000
|
|
5 5S 0.00000 0.02954 -0.01099 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.35841 0.00000
|
|
7 6PY 0.00004 0.00000 0.00000 0.00000 0.35841
|
|
8 6PZ 0.00000 0.02375 0.09423 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.44317 0.00000
|
|
10 7PY 0.00002 0.00000 0.00000 0.00000 0.44317
|
|
11 7PZ 0.00000 0.04090 0.11820 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.31859 0.00000
|
|
13 8PY 0.00072 0.00000 0.00000 0.00000 0.31859
|
|
14 8PZ 0.00000 0.03607 0.05947 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.02251 0.00000
|
|
16 9PY -0.00005 0.00000 0.00000 0.00000 0.02251
|
|
17 9PZ 0.00000 0.00265 -0.00238 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00079 0.00314 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00314 0.00000
|
|
20 10D-1 0.00002 0.00000 0.00000 0.00000 0.00314
|
|
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 0.01099 0.01037 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.01490 0.00000
|
|
25 11D-1 0.00004 0.00000 0.00000 0.00000 0.01490
|
|
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 0.00630 0.00536 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.02061 0.00000
|
|
30 12D-1 0.00066 0.00000 0.00000 0.00000 0.02061
|
|
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 0.00080 0.00125 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00164 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000 0.00164
|
|
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 0.00513 0.00255 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00873 0.00000
|
|
42 14F-1 0.00010 0.00000 0.00000 0.00000 0.00873
|
|
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 Cl 1S 0.00000 0.01833 0.08012 0.00000 0.00000
|
|
48 2S 0.00000 -0.06389 -0.29390 0.00000 0.00000
|
|
49 3S 0.00000 0.13061 0.59108 0.00000 0.00000
|
|
50 4S 0.00000 0.01072 0.07212 0.00000 0.00000
|
|
51 5S 0.00000 0.02439 0.34987 0.00000 0.00000
|
|
52 6S 0.00000 -0.01567 -0.00029 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 -0.08346 0.00000
|
|
54 7PY 0.97388 0.00000 0.00000 0.00000 -0.08346
|
|
55 7PZ 0.00000 0.03836 -0.00195 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.17124 0.00000
|
|
57 8PY -0.00520 0.00000 0.00000 0.00000 0.17124
|
|
58 8PZ 0.00000 -0.05653 0.00538 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.08106 0.00000
|
|
60 9PY 0.05639 0.00000 0.00000 0.00000 0.08106
|
|
61 9PZ 0.00000 -0.03012 0.00400 0.00000 0.00000
|
|
62 10PX 0.00000 0.00000 0.00000 0.05619 0.00000
|
|
63 10PY 0.00160 0.00000 0.00000 0.00000 0.05619
|
|
64 10PZ 0.00000 0.01931 0.00882 0.00000 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 -0.00124 0.00000
|
|
66 11PY -0.00047 0.00000 0.00000 0.00000 -0.00124
|
|
67 11PZ 0.00000 0.00157 0.00116 0.00000 0.00000
|
|
68 12D 0 0.00000 0.01925 0.00141 0.00000 0.00000
|
|
69 12D+1 0.00000 0.00000 0.00000 -0.02004 0.00000
|
|
70 12D-1 -0.00106 0.00000 0.00000 0.00000 -0.02004
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.01467 0.00244 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 -0.01797 0.00000
|
|
75 13D-1 0.00107 0.00000 0.00000 0.00000 -0.01797
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 -0.01112 -0.00617 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 0.01028 0.00000
|
|
80 14D-1 0.00001 0.00000 0.00000 0.00000 0.01028
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 -0.00978 -0.00224 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.01301 0.00000
|
|
85 15F-1 0.00045 0.00000 0.00000 0.00000 0.01301
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00048 -0.00376 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.00466 0.00000
|
|
92 16F-1 -0.00074 0.00000 0.00000 0.00000 -0.00466
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.69671 -0.49570 -0.49570 0.03402 0.10281
|
|
1 1 F 1S 0.02869 0.00000 0.00000 -0.04159 0.01998
|
|
2 2S -0.07976 0.00000 0.00000 0.11225 -0.00556
|
|
3 3S -0.02907 0.00000 0.00000 0.03453 -0.00899
|
|
4 4S -0.07081 0.00000 0.00000 0.21289 -0.37267
|
|
5 5S 0.00497 0.00000 0.00000 0.89520 -2.85577
|
|
6 6PX 0.00000 -0.14957 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.14957 0.00000 0.00000
|
|
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V V V V V
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Eigenvalues -- 0.10880 0.10880 0.13278 0.21807 0.23749
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21 22 23 24 25
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V V V V V
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Eigenvalues -- 0.23749 0.33014 0.33014 0.38492 0.41163
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93 16F+2 0.00000 0.00000 -0.00398 0.00000 0.00000
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94 16F-2 0.00000 -0.00398 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
|
|
V V V V V
|
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Eigenvalues -- 0.41163 0.48572 0.60833 0.60833 0.65156
|
|
1 1 F 1S 0.00000 0.02799 0.00000 0.00000 -0.02988
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2 2S 0.00000 -0.07202 0.00000 0.00000 -0.13749
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3 3S 0.00000 -0.02763 0.00000 0.00000 -0.01546
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4 4S 0.00000 -0.64973 0.00000 0.00000 1.65939
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5 5S 0.00000 -1.75897 0.00000 0.00000 4.46794
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6 6PX 0.00000 0.00000 0.00000 -0.03532 0.00000
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7 6PY 0.06529 0.00000 -0.03532 0.00000 0.00000
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8 6PZ 0.00000 -0.12280 0.00000 0.00000 -0.00792
|
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9 7PX 0.00000 0.00000 0.00000 -0.01811 0.00000
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10 7PY 0.05863 0.00000 -0.01811 0.00000 0.00000
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11 7PZ 0.00000 -0.15304 0.00000 0.00000 -0.03728
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12 8PX 0.00000 0.00000 0.00000 -0.32749 0.00000
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13 8PY 0.28523 0.00000 -0.32749 0.00000 0.00000
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14 8PZ 0.00000 -0.24457 0.00000 0.00000 1.23290
|
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15 9PX 0.00000 0.00000 0.00000 -0.29054 0.00000
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16 9PY 0.91742 0.00000 -0.29054 0.00000 0.00000
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17 9PZ 0.00000 0.44808 0.00000 0.00000 1.15964
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18 10D 0 0.00000 0.00259 0.00000 0.00000 0.00581
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19 10D+1 0.00000 0.00000 0.00000 -0.00273 0.00000
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20 10D-1 -0.00154 0.00000 -0.00273 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00512 0.00000 0.00000 0.02792
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24 11D+1 0.00000 0.00000 0.00000 0.02352 0.00000
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25 11D-1 -0.03594 0.00000 0.02352 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 0.00000 0.28164 0.00000 0.00000 0.25385
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29 12D+1 0.00000 0.00000 0.00000 -0.23938 0.00000
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30 12D-1 0.08771 0.00000 -0.23938 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 0.00000 -0.00841 0.00000 0.00000 0.00873
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34 13F+1 0.00000 0.00000 0.00000 0.00457 0.00000
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35 13F-1 0.00041 0.00000 0.00457 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
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40 14F 0 0.00000 0.05178 0.00000 0.00000 -0.02405
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41 14F+1 0.00000 0.00000 0.00000 -0.02664 0.00000
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42 14F-1 -0.00794 0.00000 -0.02664 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 Cl 1S 0.00000 0.01426 0.00000 0.00000 -0.02512
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48 2S 0.00000 -0.04854 0.00000 0.00000 0.06999
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49 3S 0.00000 0.13913 0.00000 0.00000 -0.25040
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50 4S 0.00000 0.05622 0.00000 0.00000 0.02281
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51 5S 0.00000 -0.66945 0.00000 0.00000 -1.00016
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52 6S 0.00000 1.74231 0.00000 0.00000 -3.55213
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53 7PX 0.00000 0.00000 0.00000 0.13328 0.00000
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54 7PY 0.02593 0.00000 0.13328 0.00000 0.00000
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55 7PZ 0.00000 0.12902 0.00000 0.00000 0.11646
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56 8PX 0.00000 0.00000 0.00000 -1.21618 0.00000
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57 8PY -0.12659 0.00000 -1.21618 0.00000 0.00000
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58 8PZ 0.00000 -0.14584 0.00000 0.00000 -1.02740
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59 9PX 0.00000 0.00000 0.00000 -0.05361 0.00000
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60 9PY -0.01929 0.00000 -0.05361 0.00000 0.00000
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61 9PZ 0.00000 -0.16220 0.00000 0.00000 -0.07272
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62 10PX 0.00000 0.00000 0.00000 2.19246 0.00000
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63 10PY -0.07311 0.00000 2.19246 0.00000 0.00000
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64 10PZ 0.00000 -0.53273 0.00000 0.00000 4.61910
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65 11PX 0.00000 0.00000 0.00000 -0.65437 0.00000
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66 11PY -0.62219 0.00000 -0.65437 0.00000 0.00000
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67 11PZ 0.00000 -0.98997 0.00000 0.00000 0.01841
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68 12D 0 0.00000 0.10956 0.00000 0.00000 0.02930
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69 12D+1 0.00000 0.00000 0.00000 -0.00012 0.00000
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70 12D-1 0.16164 0.00000 -0.00012 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 -0.32144 0.00000 0.00000 -0.29831
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74 13D+1 0.00000 0.00000 0.00000 -0.06772 0.00000
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75 13D-1 -0.01813 0.00000 -0.06772 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 1.81664 0.00000 0.00000 -1.48140
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79 14D+1 0.00000 0.00000 0.00000 -0.39850 0.00000
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80 14D-1 1.36562 0.00000 -0.39850 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.05191 0.00000 0.00000 -0.06427
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84 15F+1 0.00000 0.00000 0.00000 -0.02433 0.00000
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85 15F-1 0.00879 0.00000 -0.02433 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 -0.06812 0.00000 0.00000 0.35402
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91 16F+1 0.00000 0.00000 0.00000 0.11864 0.00000
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92 16F-1 -0.04421 0.00000 0.11864 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.87456 0.87456 0.87881 0.87881 0.88545
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00963
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.10791
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3 3S 0.00000 0.00000 0.00000 0.00000 0.01953
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4 4S 0.00000 0.00000 0.00000 0.00000 -0.47156
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5 5S 0.00000 0.00000 0.00000 0.00000 -3.38775
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6 6PX 0.00000 -0.03850 0.00000 0.00000 0.00000
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7 6PY -0.03850 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03085
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9 7PX 0.00000 -0.10772 0.00000 0.00000 0.00000
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10 7PY -0.10772 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03674
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12 8PX 0.00000 0.42280 0.00000 0.00000 0.00000
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13 8PY 0.42280 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.64553
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15 9PX 0.00000 0.82896 0.00000 0.00000 0.00000
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16 9PY 0.82896 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.42485
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18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02320
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19 10D+1 0.00000 0.02022 0.00000 0.00000 0.00000
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20 10D-1 0.02022 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.01792 0.00000
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22 10D-2 0.00000 0.00000 0.01792 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.03354
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24 11D+1 0.00000 -0.03186 0.00000 0.00000 0.00000
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25 11D-1 -0.03186 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 -0.04570 0.00000
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27 11D-2 0.00000 0.00000 -0.04570 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.95941
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29 12D+1 0.00000 0.64994 0.00000 0.00000 0.00000
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30 12D-1 0.64994 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.47198 0.00000
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32 12D-2 0.00000 0.00000 0.47198 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.01074
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34 13F+1 0.00000 -0.00076 0.00000 0.00000 0.00000
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35 13F-1 -0.00076 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 -0.00123 0.00000
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37 13F-2 0.00000 0.00000 -0.00123 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 0.00000 0.00000 0.00000 -0.08179
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41 14F+1 0.00000 0.02224 0.00000 0.00000 0.00000
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42 14F-1 0.02224 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.01242 0.00000
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44 14F-2 0.00000 0.00000 0.01242 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.06136
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48 2S 0.00000 0.00000 0.00000 0.00000 -0.15646
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49 3S 0.00000 0.00000 0.00000 0.00000 -1.26321
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50 4S 0.00000 0.00000 0.00000 0.00000 -0.16616
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51 5S 0.00000 0.00000 0.00000 0.00000 3.86197
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52 6S 0.00000 0.00000 0.00000 0.00000 1.12179
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53 7PX 0.00000 0.01435 0.00000 0.00000 0.00000
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54 7PY 0.01435 0.00000 0.00000 0.00000 0.00000
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55 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03773
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56 8PX 0.00000 -0.09100 0.00000 0.00000 0.00000
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57 8PY -0.09100 0.00000 0.00000 0.00000 0.00000
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58 8PZ 0.00000 0.00000 0.00000 0.00000 -0.50984
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59 9PX 0.00000 -0.00613 0.00000 0.00000 0.00000
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60 9PY -0.00613 0.00000 0.00000 0.00000 0.00000
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61 9PZ 0.00000 0.00000 0.00000 0.00000 0.12242
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62 10PX 0.00000 -0.49835 0.00000 0.00000 0.00000
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63 10PY -0.49835 0.00000 0.00000 0.00000 0.00000
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64 10PZ 0.00000 0.00000 0.00000 0.00000 -1.59666
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65 11PX 0.00000 -0.37813 0.00000 0.00000 0.00000
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66 11PY -0.37813 0.00000 0.00000 0.00000 0.00000
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67 11PZ 0.00000 0.00000 0.00000 0.00000 -0.31908
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68 12D 0 0.00000 0.00000 0.00000 0.00000 -0.15357
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69 12D+1 0.00000 -0.21940 0.00000 0.00000 0.00000
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70 12D-1 -0.21940 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.18209 0.00000
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72 12D-2 0.00000 0.00000 0.18209 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.00000 0.00000 -0.26574
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74 13D+1 0.00000 -0.91653 0.00000 0.00000 0.00000
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75 13D-1 -0.91653 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 1.03289 0.00000
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77 13D-2 0.00000 0.00000 1.03289 0.00000 0.00000
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78 14D 0 0.00000 0.00000 0.00000 0.00000 0.89843
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79 14D+1 0.00000 1.51492 0.00000 0.00000 0.00000
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80 14D-1 1.51492 0.00000 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 -0.97555 0.00000
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82 14D-2 0.00000 0.00000 -0.97555 0.00000 0.00000
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83 15F 0 0.00000 0.00000 0.00000 0.00000 -0.03682
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84 15F+1 0.00000 0.04014 0.00000 0.00000 0.00000
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85 15F-1 0.04014 0.00000 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.01287 0.00000
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87 15F-2 0.00000 0.00000 0.01287 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.00000 0.00000 0.02250
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91 16F+1 0.00000 -0.18750 0.00000 0.00000 0.00000
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92 16F-1 -0.18750 0.00000 0.00000 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 -0.12974 0.00000
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94 16F-2 0.00000 0.00000 -0.12974 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
|
V V V V V
|
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Eigenvalues -- 0.89841 0.89841 1.02646 1.09075 1.09075
|
|
1 1 F 1S 0.00000 0.00000 0.05159 0.00000 0.00000
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|
2 2S 0.00000 0.00000 -0.11656 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.04334 0.00000 0.00000
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4 4S 0.00000 0.00000 0.02975 0.00000 0.00000
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5 5S 0.00000 0.00000 -2.21160 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.17879
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7 6PY 0.00000 0.00000 0.00000 0.17879 0.00000
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8 6PZ 0.00000 0.00000 -0.14478 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.48719
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10 7PY 0.00000 0.00000 0.00000 0.48719 0.00000
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11 7PZ 0.00000 0.00000 -0.08956 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -0.81438
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13 8PY 0.00000 0.00000 0.00000 -0.81438 0.00000
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14 8PZ 0.00000 0.00000 -1.20819 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.79141
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16 9PY 0.00000 0.00000 0.00000 0.79141 0.00000
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17 9PZ 0.00000 0.00000 -1.13634 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00317 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03294
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20 10D-1 0.00000 0.00000 0.00000 0.03294 0.00000
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21 10D+2 0.00000 0.03360 0.00000 0.00000 0.00000
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22 10D-2 0.03360 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.03477 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.10507
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25 11D-1 0.00000 0.00000 0.00000 -0.10507 0.00000
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26 11D+2 0.00000 -0.09373 0.00000 0.00000 0.00000
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27 11D-2 -0.09373 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -0.82931 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 1.07429
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30 12D-1 0.00000 0.00000 0.00000 1.07429 0.00000
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31 12D+2 0.00000 0.83647 0.00000 0.00000 0.00000
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32 12D-2 0.83647 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 -0.00697 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.03328
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42 14F-1 0.00000 0.00000 0.00000 0.03328 0.00000
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43 14F+2 0.00000 -0.01015 0.00000 0.00000 0.00000
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44 14F-2 -0.01015 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 Cl 1S 0.00000 0.00000 -0.03937 0.00000 0.00000
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48 2S 0.00000 0.00000 -0.10043 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.83491 0.00000 0.00000
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50 4S 0.00000 0.00000 -0.18388 0.00000 0.00000
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51 5S 0.00000 0.00000 3.46519 0.00000 0.00000
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52 6S 0.00000 0.00000 0.25599 0.00000 0.00000
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53 7PX 0.00000 0.00000 0.00000 0.00000 0.02162
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57 8PY 0.00000 0.00000 0.00000 -0.16634 0.00000
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58 8PZ 0.00000 0.00000 -0.69469 0.00000 0.00000
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59 9PX 0.00000 0.00000 0.00000 0.00000 -0.01902
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60 9PY 0.00000 0.00000 0.00000 -0.01902 0.00000
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61 9PZ 0.00000 0.00000 0.05862 0.00000 0.00000
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62 10PX 0.00000 0.00000 0.00000 0.00000 -0.31991
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63 10PY 0.00000 0.00000 0.00000 -0.31991 0.00000
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64 10PZ 0.00000 0.00000 -1.17134 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 -0.23152
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66 11PY 0.00000 0.00000 0.00000 -0.23152 0.00000
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67 11PZ 0.00000 0.00000 0.18496 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.05721
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70 12D-1 0.00000 0.00000 0.00000 0.05721 0.00000
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72 12D-2 -0.11625 0.00000 0.00000 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.53398
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75 13D-1 0.00000 0.00000 0.00000 0.53398 0.00000
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77 13D-2 -0.55115 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 -0.77862 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 -0.01373
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80 14D-1 0.00000 0.00000 0.00000 -0.01373 0.00000
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81 14D+2 0.00000 0.17401 0.00000 0.00000 0.00000
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82 14D-2 0.17401 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.00000 -0.13166 0.00000 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00760
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85 15F-1 0.00000 0.00000 0.00000 0.00760 0.00000
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86 15F+2 0.00000 0.04466 0.00000 0.00000 0.00000
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87 15F-2 0.04466 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.42877 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 -0.07138
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92 16F-1 0.00000 0.00000 0.00000 -0.07138 0.00000
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93 16F+2 0.00000 -0.26749 0.00000 0.00000 0.00000
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94 16F-2 -0.26749 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.16194 1.16194 1.21299 1.23149 1.23149
|
|
1 1 F 1S 0.00000 0.00000 0.01175 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.03006 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.01045 0.00000 0.00000
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4 4S 0.00000 0.00000 0.11525 0.00000 0.00000
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5 5S 0.00000 0.00000 1.40910 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.16544
|
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7 6PY 0.00000 0.00000 0.00000 -0.16544 0.00000
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8 6PZ 0.00000 0.00000 -0.12338 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -0.46098
|
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10 7PY 0.00000 0.00000 0.00000 -0.46098 0.00000
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11 7PZ 0.00000 0.00000 -0.28238 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.55930
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13 8PY 0.00000 0.00000 0.00000 0.55930 0.00000
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14 8PZ 0.00000 0.00000 0.11609 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.36077
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16 9PY 0.00000 0.00000 0.00000 -0.36077 0.00000
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17 9PZ 0.00000 0.00000 -0.04371 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.02822 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.01932
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20 10D-1 0.00000 0.00000 0.00000 0.01932 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 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.12215 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04648
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25 11D-1 0.00000 0.00000 0.00000 -0.04648 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 0.00000 0.00000 -1.30561 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.33625
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30 12D-1 0.00000 0.00000 0.00000 0.33625 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 0.00000 0.00000 0.01011 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00657
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35 13F-1 0.00000 0.00000 0.00000 0.00657 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 -0.00278 0.00000 0.00000 0.00000
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39 13F-3 -0.00278 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.03413 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.05026
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42 14F-1 0.00000 0.00000 0.00000 -0.05026 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 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.01657 0.00000 0.00000 0.00000
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46 14F-3 0.01657 0.00000 0.00000 0.00000 0.00000
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47 2 Cl 1S 0.00000 0.00000 0.05923 0.00000 0.00000
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48 2S 0.00000 0.00000 0.15083 0.00000 0.00000
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49 3S 0.00000 0.00000 1.22901 0.00000 0.00000
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50 4S 0.00000 0.00000 0.10003 0.00000 0.00000
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51 5S 0.00000 0.00000 -0.81814 0.00000 0.00000
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52 6S 0.00000 0.00000 -0.96788 0.00000 0.00000
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53 7PX 0.00000 0.00000 0.00000 0.00000 0.01910
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54 7PY 0.00000 0.00000 0.00000 0.01910 0.00000
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55 7PZ 0.00000 0.00000 0.04228 0.00000 0.00000
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56 8PX 0.00000 0.00000 0.00000 0.00000 -0.07921
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57 8PY 0.00000 0.00000 0.00000 -0.07921 0.00000
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58 8PZ 0.00000 0.00000 -1.12704 0.00000 0.00000
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59 9PX 0.00000 0.00000 0.00000 0.00000 -0.03023
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60 9PY 0.00000 0.00000 0.00000 -0.03023 0.00000
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61 9PZ 0.00000 0.00000 -0.00056 0.00000 0.00000
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62 10PX 0.00000 0.00000 0.00000 0.00000 -0.09545
|
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63 10PY 0.00000 0.00000 0.00000 -0.09545 0.00000
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64 10PZ 0.00000 0.00000 1.51179 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 0.20338
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66 11PY 0.00000 0.00000 0.00000 0.20338 0.00000
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67 11PZ 0.00000 0.00000 0.27278 0.00000 0.00000
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68 12D 0 0.00000 0.00000 0.07224 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.05542
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70 12D-1 0.00000 0.00000 0.00000 0.05542 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.60894 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.40472
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75 13D-1 0.00000 0.00000 0.00000 0.40472 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 -0.96242 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 -0.28674
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80 14D-1 0.00000 0.00000 0.00000 -0.28674 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 15F 0 0.00000 0.00000 0.05284 0.00000 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11077
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85 15F-1 0.00000 0.00000 0.00000 -0.11077 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 -0.18254 0.00000 0.00000 0.00000
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89 15F-3 -0.18254 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 -0.38777 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 0.81707
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92 16F-1 0.00000 0.00000 0.00000 0.81707 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 1.11651 0.00000 0.00000 0.00000
|
|
96 16F-3 1.11651 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.29950 1.29950 1.33000 1.63152 1.63152
|
|
1 1 F 1S 0.00000 0.00000 -0.09190 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.27893 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.07339 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.02768 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 8.04434 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 -0.09097 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09097
|
|
8 6PZ 0.00000 0.00000 -0.12725 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.47154 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.47154
|
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11 7PZ 0.00000 0.00000 -0.60611 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 2.53684 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 2.53684
|
|
14 8PZ 0.00000 0.00000 4.90357 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.36443 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.36443
|
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17 9PZ 0.00000 0.00000 1.63397 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.01565 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.01623 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01623
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|
21 10D+2 0.01965 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.01965 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.07393 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 -0.11448 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.11448
|
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26 11D+2 -0.07330 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 -0.07330 0.00000 0.00000 0.00000
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|
28 12D 0 0.00000 0.00000 1.44766 0.00000 0.00000
|
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29 12D+1 0.00000 0.00000 0.00000 1.85761 0.00000
|
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30 12D-1 0.00000 0.00000 0.00000 0.00000 1.85761
|
|
31 12D+2 0.79634 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.79634 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.03768 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 -0.01970 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.01970
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36 13F+2 -0.00580 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 -0.00580 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 0.00000 0.22102 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.08393 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.08393
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43 14F+2 0.01493 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.01493 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 Cl 1S 0.00000 0.00000 0.02992 0.00000 0.00000
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48 2S 0.00000 0.00000 0.16082 0.00000 0.00000
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49 3S 0.00000 0.00000 0.84497 0.00000 0.00000
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50 4S 0.00000 0.00000 0.38001 0.00000 0.00000
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51 5S 0.00000 0.00000 -6.34326 0.00000 0.00000
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|
52 6S 0.00000 0.00000 -3.88712 0.00000 0.00000
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53 7PX 0.00000 0.00000 0.00000 0.05568 0.00000
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54 7PY 0.00000 0.00000 0.00000 0.00000 0.05568
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55 7PZ 0.00000 0.00000 0.04451 0.00000 0.00000
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56 8PX 0.00000 0.00000 0.00000 -0.05607 0.00000
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57 8PY 0.00000 0.00000 0.00000 0.00000 -0.05607
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58 8PZ 0.00000 0.00000 1.69715 0.00000 0.00000
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59 9PX 0.00000 0.00000 0.00000 -0.09677 0.00000
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60 9PY 0.00000 0.00000 0.00000 0.00000 -0.09677
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61 9PZ 0.00000 0.00000 -0.28329 0.00000 0.00000
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62 10PX 0.00000 0.00000 0.00000 -1.66801 0.00000
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63 10PY 0.00000 0.00000 0.00000 0.00000 -1.66801
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64 10PZ 0.00000 0.00000 4.91015 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.06250 0.00000
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66 11PY 0.00000 0.00000 0.00000 0.00000 0.06250
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67 11PZ 0.00000 0.00000 0.84609 0.00000 0.00000
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68 12D 0 0.00000 0.00000 0.08763 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.14501 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.00000 0.14501
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71 12D+2 -0.00566 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 -0.00566 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 -1.40949 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.77357 0.00000
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75 13D-1 0.00000 0.00000 0.00000 0.00000 0.77357
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76 13D+2 0.00538 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00538 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 -1.55424 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 1.24724 0.00000
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|
80 14D-1 0.00000 0.00000 0.00000 0.00000 1.24724
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|
81 14D+2 -0.24971 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 -0.24971 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.00000 0.03556 0.00000 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.16163 0.00000
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85 15F-1 0.00000 0.00000 0.00000 0.00000 0.16163
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86 15F+2 -0.17228 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 -0.17228 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.99642 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 -1.69929 0.00000
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92 16F-1 0.00000 0.00000 0.00000 0.00000 -1.69929
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93 16F+2 1.19582 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 1.19582 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.71084 2.33507 2.45492 2.45492 2.46769
|
|
1 1 F 1S -0.01746 -0.00013 0.00000 0.00000 -0.00962
|
|
2 2S -0.11810 1.24922 0.00000 0.00000 -0.14930
|
|
3 3S -0.02709 0.33936 0.00000 0.00000 -0.07193
|
|
4 4S 2.59587 -3.60928 0.00000 0.00000 1.87353
|
|
5 5S 1.12287 -3.29632 0.00000 0.00000 0.65303
|
|
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 0.14340 0.09181 0.00000 0.00000 0.01846
|
|
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 0.58915 0.35819 0.00000 0.00000 0.28876
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ -0.19818 -2.57630 0.00000 0.00000 0.86629
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.15992 -0.96735 0.00000 0.00000 0.22630
|
|
18 10D 0 -0.01640 -0.00858 0.00000 0.00000 -0.02044
|
|
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
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21 10D+2 0.00000 0.00000 -0.00115 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 -0.00115 0.00000
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|
23 11D 0 0.02407 0.26356 0.00000 0.00000 0.40028
|
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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 0.13860 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.13860 0.00000
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28 12D 0 -0.83506 -0.88034 0.00000 0.00000 -0.13605
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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 -0.07884 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 -0.07884 0.00000
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33 13F 0 0.01045 -0.03792 0.00000 0.00000 -0.01327
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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 -0.01700 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.01700 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 -0.05172 0.29098 0.00000 0.00000 0.24262
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.12352 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.12352 0.00000
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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 Cl 1S 0.06763 -0.02630 0.00000 0.00000 0.01326
|
|
48 2S 0.20398 -0.10982 0.00000 0.00000 0.04081
|
|
49 3S 1.51850 -0.68865 0.00000 0.00000 0.35942
|
|
50 4S 0.23486 -0.26583 0.00000 0.00000 0.23366
|
|
51 5S -1.91678 3.94589 0.00000 0.00000 -1.62314
|
|
52 6S -1.15602 1.74883 0.00000 0.00000 -0.42411
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PZ -0.05779 0.30859 0.00000 0.00000 -0.23841
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|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 8PZ -1.21191 0.32433 0.00000 0.00000 -0.42701
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.18542 -0.86933 0.00000 0.00000 0.61748
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 2.88098 -3.67941 0.00000 0.00000 1.85323
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 11PZ 0.06980 0.01810 0.00000 0.00000 -0.24117
|
|
68 12D 0 -0.24036 0.04590 0.00000 0.00000 1.13667
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 -1.28285 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 -1.28285 0.00000
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73 13D 0 0.13049 0.63169 0.00000 0.00000 -1.84954
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 1.32432 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 1.32432 0.00000
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78 14D 0 -1.67854 1.05746 0.00000 0.00000 0.02347
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79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 -0.55152 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 -0.55152 0.00000
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83 15F 0 -0.20847 -0.08875 0.00000 0.00000 -0.05244
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84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 -0.03256 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 -0.03256 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 1.46070 -0.20099 0.00000 0.00000 0.60512
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91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.04610 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.04610 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.53448 2.53448 2.57982 2.57982 2.79555
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX -0.00484 0.00000 -0.03611 0.00000 0.00000
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7 6PY 0.00000 -0.00484 0.00000 -0.03611 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX -0.05258 0.00000 0.05435 0.00000 0.00000
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10 7PY 0.00000 -0.05258 0.00000 0.05435 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.58960 0.00000 -0.13753 0.00000 0.00000
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13 8PY 0.00000 0.58960 0.00000 -0.13753 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX -0.14995 0.00000 -0.04344 0.00000 0.00000
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16 9PY 0.00000 -0.14995 0.00000 -0.04344 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 -0.00644 0.00000 -0.00168 0.00000 0.00000
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20 10D-1 0.00000 -0.00644 0.00000 -0.00168 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00123
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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 0.00000 0.00000 0.00000 0.00000
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24 11D+1 -0.05723 0.00000 0.57368 0.00000 0.00000
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25 11D-1 0.00000 -0.05723 0.00000 0.57368 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 1.03582
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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 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.50906 0.00000 -0.59051 0.00000 0.00000
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30 12D-1 0.00000 0.50906 0.00000 -0.59051 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.50914
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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 0.00000 0.00000 0.00000 0.00000
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34 13F+1 -0.02403 0.00000 -0.02037 0.00000 0.00000
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35 13F-1 0.00000 -0.02403 0.00000 -0.02037 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.05094
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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
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.15556 0.00000 0.23724 0.00000 0.00000
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42 14F-1 0.00000 0.15556 0.00000 0.23724 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.39406
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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 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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53 7PX 0.31173 0.00000 0.42256 0.00000 0.00000
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54 7PY 0.00000 0.31173 0.00000 0.42256 0.00000
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55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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56 8PX 0.94284 0.00000 1.41753 0.00000 0.00000
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57 8PY 0.00000 0.94284 0.00000 1.41753 0.00000
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58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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59 9PX -0.93263 0.00000 -1.28456 0.00000 0.00000
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60 9PY 0.00000 -0.93263 0.00000 -1.28456 0.00000
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61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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62 10PX -0.86071 0.00000 -0.47199 0.00000 0.00000
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63 10PY 0.00000 -0.86071 0.00000 -0.47199 0.00000
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64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 11PX 0.30990 0.00000 0.16532 0.00000 0.00000
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66 11PY 0.00000 0.30990 0.00000 0.16532 0.00000
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67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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69 12D+1 -1.16804 0.00000 0.48171 0.00000 0.00000
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70 12D-1 0.00000 -1.16804 0.00000 0.48171 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.22578
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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74 13D+1 1.56822 0.00000 -0.50375 0.00000 0.00000
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75 13D-1 0.00000 1.56822 0.00000 -0.50375 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 -0.32019
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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79 14D+1 -0.40716 0.00000 0.06541 0.00000 0.00000
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80 14D-1 0.00000 -0.40716 0.00000 0.06541 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.19092
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 15F+1 0.00329 0.00000 0.44530 0.00000 0.00000
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85 15F-1 0.00000 0.00329 0.00000 0.44530 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 -0.57728
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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91 16F+1 -0.32887 0.00000 -0.25542 0.00000 0.00000
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92 16F-1 0.00000 -0.32887 0.00000 -0.25542 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.43767
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.79555 2.79775 2.79775 2.86440 2.90919
|
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.03323 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.15329 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -0.01972 0.00000
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|
4 4S 0.00000 0.00000 0.00000 -0.14175 0.00000
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|
5 5S 0.00000 0.00000 0.00000 0.29805 0.00000
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6 6PX 0.00000 0.03737 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.03737 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.06837 0.00000
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9 7PX 0.00000 0.03302 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.03302 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 -0.06395 0.00000
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12 8PX 0.00000 -0.78326 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 -0.78326 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.76987 0.00000
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15 9PX 0.00000 0.14861 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.14861 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.41893 0.00000
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18 10D 0 0.00000 0.00000 0.00000 -0.03005 0.00000
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19 10D+1 0.00000 0.00346 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00346 0.00000 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 0.00123 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 -0.85552 0.00000
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24 11D+1 0.00000 -0.70610 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 -0.70610 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 1.03582 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 1.23384 0.00000
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29 12D+1 0.00000 -0.14320 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 -0.14320 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 -0.50914 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 -0.05103 0.00000
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34 13F+1 0.00000 0.01072 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.01072 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 -0.05094 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.15015
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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 0.00000 0.00000 0.31172 0.00000
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41 14F+1 0.00000 -0.16878 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.16878 0.00000 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 0.39406 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 1.04063
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 Cl 1S 0.00000 0.00000 0.00000 -0.01468 0.00000
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48 2S 0.00000 0.00000 0.00000 -0.05534 0.00000
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49 3S 0.00000 0.00000 0.00000 -0.37567 0.00000
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50 4S 0.00000 0.00000 0.00000 -0.05136 0.00000
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51 5S 0.00000 0.00000 0.00000 -0.92950 0.00000
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52 6S 0.00000 0.00000 0.00000 0.39810 0.00000
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53 7PX 0.00000 0.34917 0.00000 0.00000 0.00000
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54 7PY 0.00000 0.00000 0.34917 0.00000 0.00000
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55 7PZ 0.00000 0.00000 0.00000 0.20447 0.00000
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56 8PX 0.00000 1.33020 0.00000 0.00000 0.00000
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57 8PY 0.00000 0.00000 1.33020 0.00000 0.00000
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58 8PZ 0.00000 0.00000 0.00000 1.42325 0.00000
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59 9PX 0.00000 -1.12750 0.00000 0.00000 0.00000
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60 9PY 0.00000 0.00000 -1.12750 0.00000 0.00000
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61 9PZ 0.00000 0.00000 0.00000 -0.58804 0.00000
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62 10PX 0.00000 -0.28327 0.00000 0.00000 0.00000
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63 10PY 0.00000 0.00000 -0.28327 0.00000 0.00000
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64 10PZ 0.00000 0.00000 0.00000 -0.64172 0.00000
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65 11PX 0.00000 0.06875 0.00000 0.00000 0.00000
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66 11PY 0.00000 0.00000 0.06875 0.00000 0.00000
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67 11PZ 0.00000 0.00000 0.00000 -0.10872 0.00000
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68 12D 0 0.00000 0.00000 0.00000 0.37765 0.00000
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69 12D+1 0.00000 0.48819 0.00000 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.48819 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.22578 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.00000 -0.70555 0.00000
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74 13D+1 0.00000 -0.93351 0.00000 0.00000 0.00000
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75 13D-1 0.00000 0.00000 -0.93351 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 -0.32019 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 0.00000 0.73150 0.00000
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79 14D+1 0.00000 0.04829 0.00000 0.00000 0.00000
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80 14D-1 0.00000 0.00000 0.04829 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.19092 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 0.00000 0.00000 0.84086 0.00000
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84 15F+1 0.00000 -0.76655 0.00000 0.00000 0.00000
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85 15F-1 0.00000 0.00000 -0.76655 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 -0.57728 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 -0.35994
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.00000 -0.70345 0.00000
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91 16F+1 0.00000 1.01023 0.00000 0.00000 0.00000
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92 16F-1 0.00000 0.00000 1.01023 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.43767 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.11190
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|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.90919 3.02477 3.02477 3.04079 3.04079
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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21 10D+2 0.00000 0.00000 0.00000 0.00869 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00869
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.73048 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.73048
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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 -0.67301 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.67301
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.06006 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.06006
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38 13F+3 0.00000 -0.04500 0.00000 0.00000 0.00000
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39 13F-3 -0.15015 0.00000 -0.04500 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 -0.44127 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.44127
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45 14F+3 0.00000 0.32564 0.00000 0.00000 0.00000
|
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46 14F-3 1.04063 0.00000 0.32564 0.00000 0.00000
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|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 -0.01571 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01571
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73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.07369 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.07369
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78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.13897 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.13897
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83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 1.09155 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 1.09155
|
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88 15F+3 0.00000 1.33022 0.00000 0.00000 0.00000
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89 15F-3 -0.35994 0.00000 1.33022 0.00000 0.00000
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90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 -0.91272 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 -0.91272
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95 16F+3 0.00000 -0.82823 0.00000 0.00000 0.00000
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|
96 16F-3 0.11190 0.00000 -0.82823 0.00000 0.00000
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|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.15456 3.15456 3.19583 3.23302 3.23302
|
|
1 1 F 1S 0.00000 0.00000 -0.01837 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.61543 0.00000 0.00000
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3 3S 0.00000 0.00000 0.26050 0.00000 0.00000
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4 4S 0.00000 0.00000 -3.27759 0.00000 0.00000
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5 5S 0.00000 0.00000 -2.63815 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09676
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7 6PY 0.00000 0.00000 0.00000 -0.09676 0.00000
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8 6PZ 0.00000 0.00000 0.11649 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -0.03315
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10 7PY 0.00000 0.00000 0.00000 -0.03315 0.00000
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11 7PZ 0.00000 0.00000 0.01317 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.92789
|
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13 8PY 0.00000 0.00000 0.00000 0.92789 0.00000
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14 8PZ 0.00000 0.00000 -2.56569 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.43838
|
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16 9PY 0.00000 0.00000 0.00000 0.43838 0.00000
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17 9PZ 0.00000 0.00000 -0.65558 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00579 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01493
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20 10D-1 0.00000 0.00000 0.00000 -0.01493 0.00000
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21 10D+2 -0.00021 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 -0.00021 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.54228 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.99326
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25 11D-1 0.00000 0.00000 0.00000 -0.99326 0.00000
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26 11D+2 -0.17907 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 -0.17907 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -1.20621 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 1.37476
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30 12D-1 0.00000 0.00000 0.00000 1.37476 0.00000
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31 12D+2 0.20084 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.20084 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.02267 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.05567
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35 13F-1 0.00000 0.00000 0.00000 -0.05567 0.00000
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36 13F+2 -0.13114 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 -0.13114 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 0.00000 -0.24166 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.49747
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42 14F-1 0.00000 0.00000 0.00000 0.49747 0.00000
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43 14F+2 0.98777 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.98777 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 Cl 1S 0.00000 0.00000 -0.01273 0.00000 0.00000
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48 2S 0.00000 0.00000 0.04932 0.00000 0.00000
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49 3S 0.00000 0.00000 -0.23228 0.00000 0.00000
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50 4S 0.00000 0.00000 -0.40200 0.00000 0.00000
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51 5S 0.00000 0.00000 3.60378 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 1.25004 0.00000 0.00000
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|
53 7PX 0.00000 0.00000 0.00000 0.00000 -0.04294
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54 7PY 0.00000 0.00000 0.00000 -0.04294 0.00000
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|
55 7PZ 0.00000 0.00000 -0.27027 0.00000 0.00000
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56 8PX 0.00000 0.00000 0.00000 0.00000 -0.38561
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57 8PY 0.00000 0.00000 0.00000 -0.38561 0.00000
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58 8PZ 0.00000 0.00000 -1.96412 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.17337
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60 9PY 0.00000 0.00000 0.00000 0.17337 0.00000
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61 9PZ 0.00000 0.00000 0.91386 0.00000 0.00000
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|
62 10PX 0.00000 0.00000 0.00000 0.00000 -0.71301
|
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63 10PY 0.00000 0.00000 0.00000 -0.71301 0.00000
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64 10PZ 0.00000 0.00000 -2.29563 0.00000 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 -0.10510
|
|
66 11PY 0.00000 0.00000 0.00000 -0.10510 0.00000
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|
67 11PZ 0.00000 0.00000 -0.18572 0.00000 0.00000
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68 12D 0 0.00000 0.00000 -0.25074 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.03069
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70 12D-1 0.00000 0.00000 0.00000 0.03069 0.00000
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71 12D+2 0.15250 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.15250 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 1.19953 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.39780
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75 13D-1 0.00000 0.00000 0.00000 0.39780 0.00000
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76 13D+2 -0.30049 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 -0.30049 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 0.81091 0.00000 0.00000
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|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.64128
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80 14D-1 0.00000 0.00000 0.00000 0.64128 0.00000
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|
81 14D+2 0.03418 0.00000 0.00000 0.00000 0.00000
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|
82 14D-2 0.00000 0.03418 0.00000 0.00000 0.00000
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|
83 15F 0 0.00000 0.00000 1.11020 0.00000 0.00000
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|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.84721
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|
85 15F-1 0.00000 0.00000 0.00000 0.84721 0.00000
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|
86 15F+2 0.67424 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.67424 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 16F 0 0.00000 0.00000 -1.28460 0.00000 0.00000
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|
91 16F+1 0.00000 0.00000 0.00000 0.00000 -0.99186
|
|
92 16F-1 0.00000 0.00000 0.00000 -0.99186 0.00000
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|
93 16F+2 -0.11728 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 -0.11728 0.00000 0.00000 0.00000
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|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 3.74131 3.82009 3.82009 4.03230 5.30517
|
|
1 1 F 1S -0.02548 0.00000 0.00000 -0.01576 0.00000
|
|
2 2S 0.01463 0.00000 0.00000 1.44913 0.00000
|
|
3 3S 0.02026 0.00000 0.00000 0.69732 0.00000
|
|
4 4S 1.21764 0.00000 0.00000 -6.64403 0.00000
|
|
5 5S 0.27267 0.00000 0.00000 -5.83668 0.00000
|
|
6 6PX 0.00000 0.00000 -0.04451 0.00000 -1.22927
|
|
7 6PY 0.00000 -0.04451 0.00000 0.00000 0.00000
|
|
8 6PZ 0.20012 0.00000 0.00000 -0.20763 0.00000
|
|
9 7PX 0.00000 0.00000 -0.12453 0.00000 1.60841
|
|
10 7PY 0.00000 -0.12453 0.00000 0.00000 0.00000
|
|
11 7PZ 0.15465 0.00000 0.00000 0.45076 0.00000
|
|
12 8PX 0.00000 0.00000 0.82822 0.00000 -1.30709
|
|
13 8PY 0.00000 0.82822 0.00000 0.00000 0.00000
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|
14 8PZ 0.25475 0.00000 0.00000 -6.31419 0.00000
|
|
15 9PX 0.00000 0.00000 0.00035 0.00000 0.15590
|
|
16 9PY 0.00000 0.00035 0.00000 0.00000 0.00000
|
|
17 9PZ -0.09364 0.00000 0.00000 -1.36944 0.00000
|
|
18 10D 0 -0.02487 0.00000 0.00000 0.00130 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01677 0.00000 0.00628
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|
20 10D-1 0.00000 0.01677 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.34094 0.00000 0.00000 -0.89865 0.00000
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|
24 11D+1 0.00000 0.00000 0.08814 0.00000 0.08234
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|
25 11D-1 0.00000 0.08814 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 -0.61031 0.00000 0.00000 -1.87341 0.00000
|
|
29 12D+1 0.00000 0.00000 0.89460 0.00000 -0.44793
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|
30 12D-1 0.00000 0.89460 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 0.11673 0.00000 0.00000 0.08914 0.00000
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|
34 13F+1 0.00000 0.00000 -0.14351 0.00000 -0.00487
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|
35 13F-1 0.00000 -0.14351 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
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40 14F 0 -1.05008 0.00000 0.00000 -0.78252 0.00000
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|
41 14F+1 0.00000 0.00000 1.30113 0.00000 -0.14874
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|
42 14F-1 0.00000 1.30113 0.00000 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.03784 0.00000 0.00000 -0.01510 0.00000
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|
48 2S -0.28039 0.00000 0.00000 -0.91398 0.00000
|
|
49 3S 0.43077 0.00000 0.00000 -1.58695 0.00000
|
|
50 4S 0.74733 0.00000 0.00000 0.43552 0.00000
|
|
51 5S -0.91290 0.00000 0.00000 8.73094 0.00000
|
|
52 6S -0.33477 0.00000 0.00000 2.24127 0.00000
|
|
53 7PX 0.00000 0.00000 -0.14316 0.00000 0.00774
|
|
54 7PY 0.00000 -0.14316 0.00000 0.00000 0.00000
|
|
55 7PZ 0.29199 0.00000 0.00000 -0.44107 0.00000
|
|
56 8PX 0.00000 0.00000 -1.04334 0.00000 0.11526
|
|
57 8PY 0.00000 -1.04334 0.00000 0.00000 0.00000
|
|
58 8PZ 0.42319 0.00000 0.00000 -4.77158 0.00000
|
|
59 9PX 0.00000 0.00000 0.56241 0.00000 -0.04023
|
|
60 9PY 0.00000 0.56241 0.00000 0.00000 0.00000
|
|
61 9PZ -0.97970 0.00000 0.00000 1.75256 0.00000
|
|
62 10PX 0.00000 0.00000 -0.14068 0.00000 0.39657
|
|
63 10PY 0.00000 -0.14068 0.00000 0.00000 0.00000
|
|
64 10PZ 1.02051 0.00000 0.00000 -4.49107 0.00000
|
|
65 11PX 0.00000 0.00000 0.01253 0.00000 -0.10059
|
|
66 11PY 0.00000 0.01253 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00217 0.00000 0.00000 -0.39931 0.00000
|
|
68 12D 0 0.69996 0.00000 0.00000 -0.05206 0.00000
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69 12D+1 0.00000 0.00000 -0.11540 0.00000 0.01696
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70 12D-1 0.00000 -0.11540 0.00000 0.00000 0.00000
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|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 -0.82496 0.00000 0.00000 2.83959 0.00000
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74 13D+1 0.00000 0.00000 1.08351 0.00000 -0.23615
|
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75 13D-1 0.00000 1.08351 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 -0.36362 0.00000 0.00000 1.18067 0.00000
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|
79 14D+1 0.00000 0.00000 -0.04972 0.00000 -0.29927
|
|
80 14D-1 0.00000 -0.04972 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 -0.17196 0.00000 0.00000 -0.68169 0.00000
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84 15F+1 0.00000 0.00000 -0.90210 0.00000 -0.10915
|
|
85 15F-1 0.00000 -0.90210 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 16F 0 0.49944 0.00000 0.00000 -0.70481 0.00000
|
|
91 16F+1 0.00000 0.00000 -0.02704 0.00000 0.31489
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92 16F-1 0.00000 -0.02704 0.00000 0.00000 0.00000
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|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 5.30517 5.60049 6.28085 8.79914 8.79914
|
|
1 1 F 1S 0.00000 -0.03255 -0.02905 0.00000 0.00000
|
|
2 2S 0.00000 0.05106 0.32028 0.00000 0.00000
|
|
3 3S 0.00000 0.09006 0.27073 0.00000 0.00000
|
|
4 4S 0.00000 0.89412 -0.83290 0.00000 0.00000
|
|
5 5S 0.00000 -0.35983 1.19529 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -1.22927 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -1.03259 0.66522 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 1.60841 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 1.64076 -0.82692 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 8PY -1.30709 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.13459 -0.92164 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.15590 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.09818 0.27553 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00635 -0.10738 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00628 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
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23 11D 0 0.00000 0.19323 -0.35584 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.08234 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 0.00000 -0.78206 -0.93248 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.44793 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 0.00000 -0.01267 0.01306 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00487 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 1.23963 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 1.23963
|
|
40 14F 0 0.00000 -0.41852 -0.58077 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.14874 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 -0.62004 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.62004
|
|
47 2 Cl 1S 0.00000 0.05254 0.06963 0.00000 0.00000
|
|
48 2S 0.00000 1.81311 2.68841 0.00000 0.00000
|
|
49 3S 0.00000 3.20864 4.45404 0.00000 0.00000
|
|
50 4S 0.00000 -2.17361 -3.60562 0.00000 0.00000
|
|
51 5S 0.00000 -1.84785 -1.64246 0.00000 0.00000
|
|
52 6S 0.00000 0.28066 -0.67667 0.00000 0.00000
|
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53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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54 7PY 0.00774 0.00000 0.00000 0.00000 0.00000
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55 7PZ 0.00000 0.04784 -0.17986 0.00000 0.00000
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56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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57 8PY 0.11526 0.00000 0.00000 0.00000 0.00000
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58 8PZ 0.00000 -0.52314 -2.43149 0.00000 0.00000
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59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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60 9PY -0.04023 0.00000 0.00000 0.00000 0.00000
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61 9PZ 0.00000 -0.23036 0.76272 0.00000 0.00000
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62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10PY 0.39657 0.00000 0.00000 0.00000 0.00000
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64 10PZ 0.00000 0.83586 1.44534 0.00000 0.00000
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65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 11PY -0.10059 0.00000 0.00000 0.00000 0.00000
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67 11PZ 0.00000 -0.12950 0.15774 0.00000 0.00000
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68 12D 0 0.00000 0.29944 0.11180 0.00000 0.00000
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69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 12D-1 0.01696 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 -0.35470 0.98879 0.00000 0.00000
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74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 13D-1 -0.23615 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 -0.40149 -0.89440 0.00000 0.00000
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79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 14D-1 -0.29927 0.00000 0.00000 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 0.00000 -0.04928 -0.68698 0.00000 0.00000
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84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 15F-1 -0.10915 0.00000 0.00000 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 -0.01862 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 -0.01862
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90 16F 0 0.00000 0.52665 0.37177 0.00000 0.00000
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91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 16F-1 0.31489 0.00000 0.00000 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.04649 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.04649
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|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 8.86410 8.86410 9.14799 9.14799 9.15598
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.17735
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.35541
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3 3S 0.00000 0.00000 0.00000 0.00000 0.37944
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4 4S 0.00000 0.00000 0.00000 0.00000 0.52966
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5 5S 0.00000 0.00000 0.00000 0.00000 -0.03018
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6 6PX 0.00000 0.00000 -0.04417 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 -0.04417 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05202
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9 7PX 0.00000 0.00000 0.13643 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.13643 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.21445
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12 8PX 0.00000 0.00000 -0.52645 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 -0.52645 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.43473
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15 9PX 0.00000 0.00000 -0.02225 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 -0.02225 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01958
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01523
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19 10D+1 0.00000 0.00000 0.23170 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.23170 0.00000
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21 10D+2 0.16657 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.16657 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.04363
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24 11D+1 0.00000 0.00000 -0.13266 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 -0.13266 0.00000
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26 11D+2 -0.09495 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 -0.09495 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.54260
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29 12D+1 0.00000 0.00000 -0.44625 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 -0.44625 0.00000
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31 12D+2 -0.03742 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 -0.03742 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 1.30287
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34 13F+1 0.00000 0.00000 1.29357 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 1.29357 0.00000
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36 13F+2 1.24473 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 1.24473 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 0.00000 0.00000 0.00000 -0.94548
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41 14F+1 0.00000 0.00000 -0.92552 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 -0.92552 0.00000
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43 14F+2 -0.67815 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 -0.67815 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03007
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48 2S 0.00000 0.00000 0.00000 0.00000 0.52216
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49 3S 0.00000 0.00000 0.00000 0.00000 1.23018
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|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.52844
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51 5S 0.00000 0.00000 0.00000 0.00000 -0.55436
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 -0.12102
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|
53 7PX 0.00000 0.00000 0.03047 0.00000 0.00000
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54 7PY 0.00000 0.00000 0.00000 0.03047 0.00000
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55 7PZ 0.00000 0.00000 0.00000 0.00000 0.02118
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56 8PX 0.00000 0.00000 0.38272 0.00000 0.00000
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57 8PY 0.00000 0.00000 0.00000 0.38272 0.00000
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58 8PZ 0.00000 0.00000 0.00000 0.00000 -0.59691
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59 9PX 0.00000 0.00000 -0.14986 0.00000 0.00000
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60 9PY 0.00000 0.00000 0.00000 -0.14986 0.00000
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61 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10365
|
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62 10PX 0.00000 0.00000 0.19193 0.00000 0.00000
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63 10PY 0.00000 0.00000 0.00000 0.19193 0.00000
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|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.67268
|
|
65 11PX 0.00000 0.00000 -0.01945 0.00000 0.00000
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66 11PY 0.00000 0.00000 0.00000 -0.01945 0.00000
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67 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04122
|
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68 12D 0 0.00000 0.00000 0.00000 0.00000 0.19880
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69 12D+1 0.00000 0.00000 0.02694 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.02694 0.00000
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|
71 12D+2 -0.02425 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 -0.02425 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.00000 0.00000 0.01903
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74 13D+1 0.00000 0.00000 -0.50081 0.00000 0.00000
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75 13D-1 0.00000 0.00000 0.00000 -0.50081 0.00000
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76 13D+2 0.08955 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.08955 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 0.00000 0.00000 -0.35030
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79 14D+1 0.00000 0.00000 -0.05757 0.00000 0.00000
|
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80 14D-1 0.00000 0.00000 0.00000 -0.05757 0.00000
|
|
81 14D+2 0.00439 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00439 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 -0.08643
|
|
84 15F+1 0.00000 0.00000 0.13791 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.13791 0.00000
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|
86 15F+2 -0.00665 0.00000 0.00000 0.00000 0.00000
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|
87 15F-2 0.00000 -0.00665 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.18185
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|
91 16F+1 0.00000 0.00000 0.23216 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.23216 0.00000
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|
93 16F+2 -0.12301 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 -0.12301 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 9.28950 9.28950 9.37842 9.37842 9.56843
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.20038
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.36871
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.47736
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.39869
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.07763
|
|
6 6PX 0.00000 0.00000 0.02795 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.02795 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11709
|
|
9 7PX 0.00000 0.00000 -0.08168 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.08168 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.21420
|
|
12 8PX 0.00000 0.00000 0.25749 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.25749 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.47834
|
|
15 9PX 0.00000 0.00000 0.19285 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.19285 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12664
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.21088
|
|
19 10D+1 0.00000 0.00000 1.19261 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 1.19261 0.00000
|
|
21 10D+2 0.00000 1.19255 0.00000 0.00000 0.00000
|
|
22 10D-2 1.19255 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -1.05867
|
|
24 11D+1 0.00000 0.00000 -0.90632 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.90632 0.00000
|
|
26 11D+2 0.00000 -0.84044 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.84044 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.22169
|
|
29 12D+1 0.00000 0.00000 0.60502 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.60502 0.00000
|
|
31 12D+2 0.00000 0.37738 0.00000 0.00000 0.00000
|
|
32 12D-2 0.37738 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.04487
|
|
34 13F+1 0.00000 0.00000 -0.25694 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.25694 0.00000
|
|
36 13F+2 0.00000 -0.18494 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.18494 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
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.10087
|
|
41 14F+1 0.00000 0.00000 0.17837 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.17837 0.00000
|
|
43 14F+2 0.00000 0.12191 0.00000 0.00000 0.00000
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|
44 14F-2 0.12191 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01083
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.32500
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.53310
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.55635
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.11715
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.04509
|
|
53 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03769
|
|
56 8PX 0.00000 0.00000 -0.04877 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 -0.04877 0.00000
|
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58 8PZ 0.00000 0.00000 0.00000 0.00000 -0.67511
|
|
59 9PX 0.00000 0.00000 -0.00155 0.00000 0.00000
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60 9PY 0.00000 0.00000 0.00000 -0.00155 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.24226
|
|
62 10PX 0.00000 0.00000 -0.28845 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 -0.28845 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 -0.05458
|
|
65 11PX 0.00000 0.00000 -0.03825 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 -0.03825 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04749
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.06123
|
|
69 12D+1 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00694 0.00000
|
|
71 12D+2 0.00000 -0.00649 0.00000 0.00000 0.00000
|
|
72 12D-2 -0.00649 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.41753
|
|
74 13D+1 0.00000 0.00000 0.07291 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 0.07291 0.00000
|
|
76 13D+2 0.00000 0.00528 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 -0.02380
|
|
79 14D+1 0.00000 0.00000 0.23580 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.23580 0.00000
|
|
81 14D+2 0.00000 -0.07303 0.00000 0.00000 0.00000
|
|
82 14D-2 -0.07303 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 -0.25523
|
|
84 15F+1 0.00000 0.00000 0.09496 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.09496 0.00000
|
|
86 15F+2 0.00000 -0.03567 0.00000 0.00000 0.00000
|
|
87 15F-2 -0.03567 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01777
|
|
91 16F+1 0.00000 0.00000 -0.14304 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 -0.14304 0.00000
|
|
93 16F+2 0.00000 0.08104 0.00000 0.00000 0.00000
|
|
94 16F-2 0.08104 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
V
|
|
Eigenvalues -- 14.14789
|
|
1 1 F 1S -1.52635
|
|
2 2S -5.06114
|
|
3 3S 2.42579
|
|
4 4S 7.95553
|
|
5 5S 4.25974
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000
|
|
8 6PZ 0.03137
|
|
9 7PX 0.00000
|
|
10 7PY 0.00000
|
|
11 7PZ -0.41604
|
|
12 8PX 0.00000
|
|
13 8PY 0.00000
|
|
14 8PZ 5.64823
|
|
15 9PX 0.00000
|
|
16 9PY 0.00000
|
|
17 9PZ 1.11824
|
|
18 10D 0 -0.28204
|
|
19 10D+1 0.00000
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|
20 10D-1 0.00000
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|
21 10D+2 0.00000
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22 10D-2 0.00000
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23 11D 0 0.55576
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|
24 11D+1 0.00000
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|
25 11D-1 0.00000
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|
26 11D+2 0.00000
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|
27 11D-2 0.00000
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|
28 12D 0 2.00898
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|
29 12D+1 0.00000
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|
30 12D-1 0.00000
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|
31 12D+2 0.00000
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|
32 12D-2 0.00000
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|
33 13F 0 -0.33140
|
|
34 13F+1 0.00000
|
|
35 13F-1 0.00000
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000
|
|
38 13F+3 0.00000
|
|
39 13F-3 0.00000
|
|
40 14F 0 0.84638
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000
|
|
43 14F+2 0.00000
|
|
44 14F-2 0.00000
|
|
45 14F+3 0.00000
|
|
46 14F-3 0.00000
|
|
47 2 Cl 1S -0.00628
|
|
48 2S -0.25839
|
|
49 3S -0.27971
|
|
50 4S 0.97047
|
|
51 5S -6.75120
|
|
52 6S -1.84506
|
|
53 7PX 0.00000
|
|
54 7PY 0.00000
|
|
55 7PZ 0.22510
|
|
56 8PX 0.00000
|
|
57 8PY 0.00000
|
|
58 8PZ 3.77067
|
|
59 9PX 0.00000
|
|
60 9PY 0.00000
|
|
61 9PZ -0.96048
|
|
62 10PX 0.00000
|
|
63 10PY 0.00000
|
|
64 10PZ 4.10166
|
|
65 11PX 0.00000
|
|
66 11PY 0.00000
|
|
67 11PZ 0.11785
|
|
68 12D 0 -0.03569
|
|
69 12D+1 0.00000
|
|
70 12D-1 0.00000
|
|
71 12D+2 0.00000
|
|
72 12D-2 0.00000
|
|
73 13D 0 -2.30925
|
|
74 13D+1 0.00000
|
|
75 13D-1 0.00000
|
|
76 13D+2 0.00000
|
|
77 13D-2 0.00000
|
|
78 14D 0 -1.07544
|
|
79 14D+1 0.00000
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|
80 14D-1 0.00000
|
|
81 14D+2 0.00000
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82 14D-2 0.00000
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83 15F 0 0.30308
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|
84 15F+1 0.00000
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85 15F-1 0.00000
|
|
86 15F+2 0.00000
|
|
87 15F-2 0.00000
|
|
88 15F+3 0.00000
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|
89 15F-3 0.00000
|
|
90 16F 0 0.62273
|
|
91 16F+1 0.00000
|
|
92 16F-1 0.00000
|
|
93 16F+2 0.00000
|
|
94 16F-2 0.00000
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|
95 16F+3 0.00000
|
|
96 16F-3 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00409
|
|
2 2S -0.13280 0.30500
|
|
3 3S 0.00525 0.09139 0.02956
|
|
4 4S -0.08130 0.21523 0.06526 0.15328
|
|
5 5S -0.00521 0.01679 0.00509 0.01182 0.00104
|
|
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 0.01031 -0.02582 -0.00947 -0.02528 0.00106
|
|
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 0.00839 -0.02700 -0.01042 -0.02813 0.00168
|
|
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 0.00637 -0.01161 -0.00490 -0.01395 0.00171
|
|
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 0.00021 0.00050 0.00010 0.00017 0.00019
|
|
18 10D 0 0.00005 -0.00051 -0.00020 -0.00053 0.00001
|
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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
|
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 -0.00117 0.00230 0.00053 0.00089 0.00032
|
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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 0.00037 0.00130 0.00034 0.00052 0.00021
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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 -0.00007 -0.00005 -0.00004 -0.00012 0.00003
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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
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40 14F 0 -0.00047 0.00176 0.00049 0.00102 0.00015
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 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 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
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00075 -0.00205 -0.00079 -0.00435 -0.00072
|
|
48 2S -0.00314 0.00898 0.00327 0.01624 0.00246
|
|
49 3S 0.00642 -0.01766 -0.00654 -0.02862 -0.00347
|
|
50 4S 0.00160 -0.00397 -0.00128 -0.00437 -0.00057
|
|
51 5S 0.00914 -0.03130 -0.00980 -0.02995 -0.00408
|
|
52 6S 0.00140 -0.00510 -0.00135 -0.00289 -0.00065
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ -0.00347 0.00906 0.00158 -0.00408 -0.00244
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00461 -0.00538 0.00011 0.00134 -0.00323
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00243 -0.00499 -0.00078 -0.00176 -0.00192
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ -0.00372 0.01547 0.00514 0.01175 0.00006
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ -0.00010 0.00011 -0.00001 -0.00007 0.00007
|
|
68 12D 0 -0.00273 0.00621 0.00161 0.00349 0.00078
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 -0.00218 0.00317 0.00063 0.00122 0.00064
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|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 14D 0 0.00108 -0.00442 -0.00131 -0.00278 -0.00029
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|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 15F 0 0.00130 -0.00328 -0.00088 -0.00188 -0.00036
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|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 -0.00020 0.00121 0.00041 0.00104 0.00004
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.15083
|
|
7 6PY 0.00000 0.15083
|
|
8 6PZ 0.00000 0.00000 0.08811
|
|
9 7PX 0.18630 0.00000 0.00000 0.23012
|
|
10 7PY 0.00000 0.18630 0.00000 0.00000 0.23012
|
|
11 7PZ 0.00000 0.00000 0.11222 0.00000 0.00000
|
|
12 8PX 0.13757 0.00000 0.00000 0.16990 0.00000
|
|
13 8PY 0.00000 0.13757 0.00000 0.00000 0.16990
|
|
14 8PZ 0.00000 0.00000 0.07810 0.00000 0.00000
|
|
15 9PX 0.01255 0.00000 0.00000 0.01548 0.00000
|
|
16 9PY 0.00000 0.01255 0.00000 0.00000 0.01548
|
|
17 9PZ 0.00000 0.00000 0.00430 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
19 10D+1 0.00099 0.00000 0.00000 0.00122 0.00000
|
|
20 10D-1 0.00000 0.00099 0.00000 0.00000 0.00122
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|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.00713 0.00000 0.00000
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|
24 11D+1 0.00500 0.00000 0.00000 0.00618 0.00000
|
|
25 11D-1 0.00000 0.00500 0.00000 0.00000 0.00618
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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 0.00000 0.00000 0.00443 0.00000 0.00000
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|
29 12D+1 0.00792 0.00000 0.00000 0.00979 0.00000
|
|
30 12D-1 0.00000 0.00792 0.00000 0.00000 0.00979
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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 0.00000 0.00000 0.00103 0.00000 0.00000
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|
34 13F+1 0.00055 0.00000 0.00000 0.00068 0.00000
|
|
35 13F-1 0.00000 0.00055 0.00000 0.00000 0.00068
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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
|
|
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 0.00000 0.00205 0.00000 0.00000
|
|
41 14F+1 0.00340 0.00000 0.00000 0.00420 0.00000
|
|
42 14F-1 0.00000 0.00340 0.00000 0.00000 0.00420
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|
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
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|
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 Cl 1S 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00472 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.01148 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00189 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.01781 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 -0.01094 0.00000 0.00000
|
|
53 7PX 0.00800 0.00000 0.00000 0.00952 0.00000
|
|
54 7PY 0.00000 0.00800 0.00000 0.00000 0.00952
|
|
55 7PZ 0.00000 0.00000 0.04385 0.00000 0.00000
|
|
56 8PX -0.02118 0.00000 0.00000 -0.02547 0.00000
|
|
57 8PY 0.00000 -0.02118 0.00000 0.00000 -0.02547
|
|
58 8PZ 0.00000 0.00000 -0.08853 0.00000 0.00000
|
|
59 9PX -0.00951 0.00000 0.00000 -0.01142 0.00000
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|
60 9PY 0.00000 -0.00951 0.00000 0.00000 -0.01142
|
|
61 9PZ 0.00000 0.00000 -0.03997 0.00000 0.00000
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62 10PX -0.02892 0.00000 0.00000 -0.03533 0.00000
|
|
63 10PY 0.00000 -0.02892 0.00000 0.00000 -0.03533
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|
64 10PZ 0.00000 0.00000 -0.02307 0.00000 0.00000
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|
65 11PX -0.00273 0.00000 0.00000 -0.00336 0.00000
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66 11PY 0.00000 -0.00273 0.00000 0.00000 -0.00336
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|
67 11PZ 0.00000 0.00000 0.00197 0.00000 0.00000
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68 12D 0 0.00000 0.00000 0.01312 0.00000 0.00000
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|
69 12D+1 -0.00851 0.00000 0.00000 -0.01052 0.00000
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|
70 12D-1 0.00000 -0.00851 0.00000 0.00000 -0.01052
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.00000 0.00000 0.01485 0.00000 0.00000
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74 13D+1 -0.00805 0.00000 0.00000 -0.00994 0.00000
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75 13D-1 0.00000 -0.00805 0.00000 0.00000 -0.00994
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 0.00000 0.00000 -0.00197 0.00000 0.00000
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79 14D+1 0.00242 0.00000 0.00000 0.00300 0.00000
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|
80 14D-1 0.00000 0.00242 0.00000 0.00000 0.00300
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|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 15F 0 0.00000 0.00000 -0.00548 0.00000 0.00000
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|
84 15F+1 0.00439 0.00000 0.00000 0.00543 0.00000
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|
85 15F-1 0.00000 0.00439 0.00000 0.00000 0.00543
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|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 16F 0 0.00000 0.00000 -0.00151 0.00000 0.00000
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91 16F+1 -0.00214 0.00000 0.00000 -0.00264 0.00000
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92 16F-1 0.00000 -0.00214 0.00000 0.00000 -0.00264
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 12 13 14 15
|
|
11 7PZ 0.14304
|
|
12 8PX 0.00000 0.12595
|
|
13 8PY 0.00000 0.00000 0.12595
|
|
14 8PZ 0.09967 0.00000 0.00000 0.07012
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15 9PX 0.00000 0.01186 0.00000 0.00000 0.00141
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16 9PY 0.00000 0.00000 0.01186 0.00000 0.00000
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17 9PZ 0.00551 0.00000 0.00000 0.00403 0.00000
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18 10D 0 0.00218 0.00000 0.00000 0.00149 0.00000
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19 10D+1 0.00000 0.00086 0.00000 0.00000 0.00004
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20 10D-1 0.00000 0.00000 0.00086 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00918 0.00000 0.00000 0.00638 0.00000
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24 11D+1 0.00000 0.00439 0.00000 0.00000 0.00027
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25 11D-1 0.00000 0.00000 0.00439 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 0.00569 0.00000 0.00000 0.00400 0.00000
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29 12D+1 0.00000 0.00712 0.00000 0.00000 0.00057
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30 12D-1 0.00000 0.00000 0.00712 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 0.00132 0.00000 0.00000 0.00092 0.00000
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34 13F+1 0.00000 0.00048 0.00000 0.00000 0.00003
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35 13F-1 0.00000 0.00000 0.00048 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
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40 14F 0 0.00265 0.00000 0.00000 0.00187 0.00000
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41 14F+1 0.00000 0.00306 0.00000 0.00000 0.00025
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42 14F-1 0.00000 0.00000 0.00306 0.00000 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 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 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 Cl 1S 0.00209 0.00000 0.00000 -0.00081 0.00000
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48 2S -0.00574 0.00000 0.00000 0.00391 0.00000
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49 3S 0.01498 0.00000 0.00000 -0.00324 0.00000
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50 4S -0.00237 0.00000 0.00000 -0.00334 0.00000
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51 5S -0.02300 0.00000 0.00000 -0.02514 0.00000
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52 6S -0.01408 0.00000 0.00000 -0.01019 0.00000
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53 7PX 0.00000 0.01370 0.00000 0.00000 0.00567
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54 7PY 0.00000 0.00000 0.01370 0.00000 0.00000
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55 7PZ 0.05567 0.00000 0.00000 0.03459 0.00000
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56 8PX 0.00000 -0.03175 0.00000 0.00000 -0.01271
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57 8PY 0.00000 0.00000 -0.03175 0.00000 0.00000
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58 8PZ -0.11327 0.00000 0.00000 -0.08151 0.00000
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59 9PX 0.00000 -0.01445 0.00000 0.00000 -0.00591
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60 9PY 0.00000 0.00000 -0.01445 0.00000 0.00000
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61 9PZ -0.05123 0.00000 0.00000 -0.03733 0.00000
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62 10PX 0.00000 -0.03338 0.00000 0.00000 -0.00858
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63 10PY 0.00000 0.00000 -0.03338 0.00000 0.00000
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64 10PZ -0.02917 0.00000 0.00000 -0.02094 0.00000
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65 11PX 0.00000 -0.00279 0.00000 0.00000 -0.00049
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66 11PY 0.00000 0.00000 -0.00279 0.00000 0.00000
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67 11PZ 0.00252 0.00000 0.00000 0.00179 0.00000
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68 12D 0 0.01690 0.00000 0.00000 0.01220 0.00000
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69 12D+1 0.00000 -0.00778 0.00000 0.00000 -0.00072
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70 12D-1 0.00000 0.00000 -0.00778 0.00000 0.00000
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 13D 0 0.01905 0.00000 0.00000 0.01364 0.00000
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74 13D+1 0.00000 -0.00741 0.00000 0.00000 -0.00073
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75 13D-1 0.00000 0.00000 -0.00741 0.00000 0.00000
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76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 14D 0 -0.00261 0.00000 0.00000 -0.00180 0.00000
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79 14D+1 0.00000 0.00195 0.00000 0.00000 -0.00002
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80 14D-1 0.00000 0.00000 0.00195 0.00000 0.00000
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81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 15F 0 -0.00708 0.00000 0.00000 -0.00508 0.00000
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84 15F+1 0.00000 0.00386 0.00000 0.00000 0.00024
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85 15F-1 0.00000 0.00000 0.00386 0.00000 0.00000
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86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 16F+1 0.00000 -0.00197 0.00000 0.00000 -0.00020
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92 16F-1 0.00000 0.00000 -0.00197 0.00000 0.00000
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93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 16F+1 0.00000 0.00076 0.00000 0.00000 0.00005
|
|
92 16F-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 11PY 0.00024
|
|
67 11PZ 0.00000 0.00005
|
|
68 12D 0 0.00000 0.00032 0.00237
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00048
|
|
70 12D-1 0.00016 0.00000 0.00000 0.00000 0.00048
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00035 0.00255 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00045 0.00000
|
|
75 13D-1 0.00019 0.00000 0.00000 0.00000 0.00045
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 -0.00005 -0.00040 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
80 14D-1 0.00012 0.00000 0.00000 0.00000 -0.00013
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 -0.00013 -0.00099 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
85 15F-1 0.00001 0.00000 0.00000 0.00000 -0.00024
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 -0.00003 -0.00018 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
92 16F-1 0.00005 0.00000 0.00000 0.00000 0.00012
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 12D+2 0.00000
|
|
72 12D-2 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00283
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00044
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 -0.00106 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 13D+2 0.00000
|
|
77 13D-2 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00018
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00018
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
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85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 14D+2 0.00000
|
|
82 14D-2 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00042
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00017
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 15F+2 0.00000
|
|
87 15F-2 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 16F+1 0.00003
|
|
92 16F-1 0.00000 0.00003
|
|
93 16F+2 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 16F-3 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.00409
|
|
2 2S -0.13280 0.30500
|
|
3 3S 0.00525 0.09139 0.02956
|
|
4 4S -0.08130 0.21523 0.06526 0.15328
|
|
5 5S -0.00521 0.01679 0.00509 0.01182 0.00104
|
|
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 0.01031 -0.02582 -0.00947 -0.02528 0.00106
|
|
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 0.00839 -0.02700 -0.01042 -0.02813 0.00168
|
|
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 0.00637 -0.01161 -0.00490 -0.01395 0.00171
|
|
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 0.00021 0.00050 0.00010 0.00017 0.00019
|
|
18 10D 0 0.00005 -0.00051 -0.00020 -0.00053 0.00001
|
|
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 -0.00117 0.00230 0.00053 0.00089 0.00032
|
|
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 0.00037 0.00130 0.00034 0.00052 0.00021
|
|
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
|
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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
|
|
33 13F 0 -0.00007 -0.00005 -0.00004 -0.00012 0.00003
|
|
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 -0.00047 0.00176 0.00049 0.00102 0.00015
|
|
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 Cl 1S 0.00075 -0.00205 -0.00079 -0.00435 -0.00072
|
|
48 2S -0.00314 0.00898 0.00327 0.01624 0.00246
|
|
49 3S 0.00642 -0.01766 -0.00654 -0.02862 -0.00347
|
|
50 4S 0.00160 -0.00397 -0.00128 -0.00437 -0.00057
|
|
51 5S 0.00914 -0.03130 -0.00980 -0.02995 -0.00408
|
|
52 6S 0.00140 -0.00510 -0.00135 -0.00289 -0.00065
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ -0.00347 0.00906 0.00158 -0.00408 -0.00244
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00461 -0.00538 0.00011 0.00134 -0.00323
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00243 -0.00499 -0.00078 -0.00176 -0.00192
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ -0.00372 0.01547 0.00514 0.01175 0.00006
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ -0.00010 0.00011 -0.00001 -0.00007 0.00007
|
|
68 12D 0 -0.00273 0.00621 0.00161 0.00349 0.00078
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 -0.00218 0.00317 0.00063 0.00122 0.00064
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00108 -0.00442 -0.00131 -0.00278 -0.00029
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00130 -0.00328 -0.00088 -0.00188 -0.00036
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 -0.00020 0.00121 0.00041 0.00104 0.00004
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.15083
|
|
7 6PY 0.00000 0.15083
|
|
8 6PZ 0.00000 0.00000 0.08811
|
|
9 7PX 0.18630 0.00000 0.00000 0.23012
|
|
10 7PY 0.00000 0.18630 0.00000 0.00000 0.23012
|
|
11 7PZ 0.00000 0.00000 0.11222 0.00000 0.00000
|
|
12 8PX 0.13757 0.00000 0.00000 0.16990 0.00000
|
|
13 8PY 0.00000 0.13757 0.00000 0.00000 0.16990
|
|
14 8PZ 0.00000 0.00000 0.07810 0.00000 0.00000
|
|
15 9PX 0.01255 0.00000 0.00000 0.01548 0.00000
|
|
16 9PY 0.00000 0.01255 0.00000 0.00000 0.01548
|
|
17 9PZ 0.00000 0.00000 0.00430 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
19 10D+1 0.00099 0.00000 0.00000 0.00122 0.00000
|
|
20 10D-1 0.00000 0.00099 0.00000 0.00000 0.00122
|
|
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 0.00713 0.00000 0.00000
|
|
24 11D+1 0.00500 0.00000 0.00000 0.00618 0.00000
|
|
25 11D-1 0.00000 0.00500 0.00000 0.00000 0.00618
|
|
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 0.00443 0.00000 0.00000
|
|
29 12D+1 0.00792 0.00000 0.00000 0.00979 0.00000
|
|
30 12D-1 0.00000 0.00792 0.00000 0.00000 0.00979
|
|
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 0.00103 0.00000 0.00000
|
|
34 13F+1 0.00055 0.00000 0.00000 0.00068 0.00000
|
|
35 13F-1 0.00000 0.00055 0.00000 0.00000 0.00068
|
|
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 0.00205 0.00000 0.00000
|
|
41 14F+1 0.00340 0.00000 0.00000 0.00420 0.00000
|
|
42 14F-1 0.00000 0.00340 0.00000 0.00000 0.00420
|
|
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 Cl 1S 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00472 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.01148 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00189 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.01781 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 -0.01094 0.00000 0.00000
|
|
53 7PX 0.00800 0.00000 0.00000 0.00952 0.00000
|
|
54 7PY 0.00000 0.00800 0.00000 0.00000 0.00952
|
|
55 7PZ 0.00000 0.00000 0.04385 0.00000 0.00000
|
|
56 8PX -0.02118 0.00000 0.00000 -0.02547 0.00000
|
|
57 8PY 0.00000 -0.02118 0.00000 0.00000 -0.02547
|
|
58 8PZ 0.00000 0.00000 -0.08853 0.00000 0.00000
|
|
59 9PX -0.00951 0.00000 0.00000 -0.01142 0.00000
|
|
60 9PY 0.00000 -0.00951 0.00000 0.00000 -0.01142
|
|
61 9PZ 0.00000 0.00000 -0.03997 0.00000 0.00000
|
|
62 10PX -0.02892 0.00000 0.00000 -0.03533 0.00000
|
|
63 10PY 0.00000 -0.02892 0.00000 0.00000 -0.03533
|
|
64 10PZ 0.00000 0.00000 -0.02307 0.00000 0.00000
|
|
65 11PX -0.00273 0.00000 0.00000 -0.00336 0.00000
|
|
66 11PY 0.00000 -0.00273 0.00000 0.00000 -0.00336
|
|
67 11PZ 0.00000 0.00000 0.00197 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.01312 0.00000 0.00000
|
|
69 12D+1 -0.00851 0.00000 0.00000 -0.01052 0.00000
|
|
70 12D-1 0.00000 -0.00851 0.00000 0.00000 -0.01052
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.01485 0.00000 0.00000
|
|
74 13D+1 -0.00805 0.00000 0.00000 -0.00994 0.00000
|
|
75 13D-1 0.00000 -0.00805 0.00000 0.00000 -0.00994
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10PY 0.00000 0.00000 0.00000 -0.08618 0.00000
|
|
64 10PZ 0.01944 0.00295 0.00000 0.00000 -0.01480
|
|
65 11PX 0.00000 0.00000 -0.00423 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 -0.00423 0.00000
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|
67 11PZ -0.00075 -0.00027 0.00000 0.00000 0.00035
|
|
68 12D 0 -0.00723 -0.00198 0.00000 0.00000 0.00609
|
|
69 12D+1 0.00000 0.00000 -0.00162 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 -0.00162 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 -0.00807 -0.00214 0.00000 0.00000 0.01220
|
|
74 13D+1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 -0.00168 0.00033 0.00000 0.00000 -0.00002
|
|
79 14D+1 0.00000 0.00000 -0.00300 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 -0.00300 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00227 0.00083 0.00000 0.00000 -0.00260
|
|
84 15F+1 0.00000 0.00000 -0.00111 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 -0.00056 0.00015 0.00000 0.00000 -0.00251
|
|
91 16F+1 0.00000 0.00000 -0.00112 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 -0.00112 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 8PX 0.33404
|
|
57 8PY 0.00000 0.33404
|
|
58 8PZ 0.00000 0.00000 0.10113
|
|
59 9PX 0.15592 0.00000 0.00000 0.07624
|
|
60 9PY 0.00000 0.15592 0.00000 0.00000 0.07624
|
|
61 9PZ 0.00000 0.00000 0.04519 0.00000 0.00000
|
|
62 10PX 0.19066 0.00000 0.00000 0.08922 0.00000
|
|
63 10PY 0.00000 0.19066 0.00000 0.00000 0.08922
|
|
64 10PZ 0.00000 0.00000 0.02615 0.00000 0.00000
|
|
65 11PX 0.00823 0.00000 0.00000 0.00382 0.00000
|
|
66 11PY 0.00000 0.00823 0.00000 0.00000 0.00382
|
|
67 11PZ 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 -0.01503 0.00000 0.00000
|
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69 12D+1 0.00149 0.00000 0.00000 0.00061 0.00000
|
|
70 12D-1 0.00000 0.00149 0.00000 0.00000 0.00061
|
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71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 -0.01678 0.00000 0.00000
|
|
74 13D+1 0.00286 0.00000 0.00000 0.00138 0.00000
|
|
75 13D-1 0.00000 0.00286 0.00000 0.00000 0.00138
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
79 14D+1 0.00644 0.00000 0.00000 0.00302 0.00000
|
|
80 14D-1 0.00000 0.00644 0.00000 0.00000 0.00302
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00615 0.00000 0.00000
|
|
84 15F+1 0.00324 0.00000 0.00000 0.00155 0.00000
|
|
85 15F-1 0.00000 0.00324 0.00000 0.00000 0.00155
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
91 16F+1 0.00093 0.00000 0.00000 0.00039 0.00000
|
|
92 16F-1 0.00000 0.00093 0.00000 0.00000 0.00039
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PZ 0.02486
|
|
62 10PX 0.00000 0.11074
|
|
63 10PY 0.00000 0.00000 0.11074
|
|
64 10PZ 0.01159 0.00000 0.00000 0.00801
|
|
65 11PX 0.00000 0.00494 0.00000 0.00000 0.00024
|
|
66 11PY 0.00000 0.00000 0.00494 0.00000 0.00000
|
|
67 11PZ -0.00101 0.00000 0.00000 -0.00052 0.00000
|
|
68 12D 0 -0.00699 0.00000 0.00000 -0.00349 0.00000
|
|
69 12D+1 0.00000 0.00179 0.00000 0.00000 0.00016
|
|
70 12D-1 0.00000 0.00000 0.00179 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 -0.00737 0.00000 0.00000 -0.00413 0.00000
|
|
74 13D+1 0.00000 0.00252 0.00000 0.00000 0.00019
|
|
75 13D-1 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00094 0.00000 0.00000 0.00007 0.00000
|
|
79 14D+1 0.00000 0.00336 0.00000 0.00000 0.00012
|
|
80 14D-1 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00286 0.00000 0.00000 0.00135 0.00000
|
|
84 15F+1 0.00000 0.00133 0.00000 0.00000 0.00001
|
|
85 15F-1 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00044 0.00000 0.00000 0.00034 0.00000
|
|
91 16F+1 0.00000 0.00076 0.00000 0.00000 0.00005
|
|
92 16F-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 11PY 0.00024
|
|
67 11PZ 0.00000 0.00005
|
|
68 12D 0 0.00000 0.00032 0.00237
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00048
|
|
70 12D-1 0.00016 0.00000 0.00000 0.00000 0.00048
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00035 0.00255 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00045 0.00000
|
|
75 13D-1 0.00019 0.00000 0.00000 0.00000 0.00045
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 -0.00005 -0.00040 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
80 14D-1 0.00012 0.00000 0.00000 0.00000 -0.00013
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 -0.00013 -0.00099 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
85 15F-1 0.00001 0.00000 0.00000 0.00000 -0.00024
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 -0.00003 -0.00018 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
92 16F-1 0.00005 0.00000 0.00000 0.00000 0.00012
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 12D+2 0.00000
|
|
72 12D-2 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00283
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00044
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 -0.00106 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 13D+2 0.00000
|
|
77 13D-2 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00018
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00018
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 14D+2 0.00000
|
|
82 14D-2 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00042
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00017
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 15F+2 0.00000
|
|
87 15F-2 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 16F+1 0.00003
|
|
92 16F-1 0.00000 0.00003
|
|
93 16F+2 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 16F-3 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.00818
|
|
2 2S -0.02685 0.61000
|
|
3 3S 0.00559 0.13743 0.05912
|
|
4 4S -0.02398 0.35642 0.06792 0.30657
|
|
5 5S -0.00064 0.01540 0.00245 0.01831 0.00208
|
|
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 Cl 1S 0.00000 0.00000 0.00000 -0.00003 -0.00002
|
|
48 2S 0.00000 0.00002 0.00000 0.00089 0.00037
|
|
49 3S 0.00005 -0.00240 -0.00029 -0.01093 -0.00234
|
|
50 4S 0.00000 -0.00010 0.00000 -0.00073 -0.00021
|
|
51 5S 0.00037 -0.01064 -0.00161 -0.02008 -0.00436
|
|
52 6S 0.00007 -0.00208 -0.00028 -0.00227 -0.00089
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 -0.00002 0.00000 0.00014 0.00007
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ -0.00017 0.00203 -0.00002 -0.00088 0.00165
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00032 0.00001 0.00041 0.00036
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00038 -0.01139 -0.00204 -0.01344 -0.00006
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00001 -0.00005 0.00000 0.00005 -0.00008
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|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 15F+2 0.00000
|
|
87 15F-2 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 16F+1 0.00006
|
|
92 16F-1 0.00000 0.00006
|
|
93 16F+2 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 16F-3 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.96293 0.98147 0.98147 0.00000
|
|
2 2S 1.06709 0.53354 0.53354 0.00000
|
|
3 3S 0.26780 0.13390 0.13390 0.00000
|
|
4 4S 0.67681 0.33840 0.33840 0.00000
|
|
5 5S 0.03214 0.01607 0.01607 0.00000
|
|
6 6PX 0.57714 0.28857 0.28857 0.00000
|
|
7 6PY 0.57714 0.28857 0.28857 0.00000
|
|
8 6PZ 0.35702 0.17851 0.17851 0.00000
|
|
9 7PX 0.89628 0.44814 0.44814 0.00000
|
|
10 7PY 0.89628 0.44814 0.44814 0.00000
|
|
11 7PZ 0.63541 0.31770 0.31770 0.00000
|
|
12 8PX 0.50151 0.25075 0.25075 0.00000
|
|
13 8PY 0.50151 0.25075 0.25075 0.00000
|
|
14 8PZ 0.37745 0.18872 0.18872 0.00000
|
|
15 9PX 0.00705 0.00353 0.00353 0.00000
|
|
16 9PY 0.00705 0.00353 0.00353 0.00000
|
|
17 9PZ -0.00040 -0.00020 -0.00020 0.00000
|
|
18 10D 0 0.00046 0.00023 0.00023 0.00000
|
|
19 10D+1 0.00013 0.00007 0.00007 0.00000
|
|
20 10D-1 0.00013 0.00007 0.00007 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 0.00783 0.00391 0.00391 0.00000
|
|
24 11D+1 0.00236 0.00118 0.00118 0.00000
|
|
25 11D-1 0.00236 0.00118 0.00118 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 0.00552 0.00276 0.00276 0.00000
|
|
29 12D+1 0.00319 0.00160 0.00160 0.00000
|
|
30 12D-1 0.00319 0.00160 0.00160 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 0.00022 0.00011 0.00011 0.00000
|
|
34 13F+1 0.00006 0.00003 0.00003 0.00000
|
|
35 13F-1 0.00006 0.00003 0.00003 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 0.00147 0.00074 0.00074 0.00000
|
|
41 14F+1 0.00058 0.00029 0.00029 0.00000
|
|
42 14F-1 0.00058 0.00029 0.00029 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 Cl 1S 1.99999 0.99999 0.99999 0.00000
|
|
48 2S 1.90458 0.95229 0.95229 0.00000
|
|
49 3S 1.19236 0.59618 0.59618 0.00000
|
|
50 4S 0.20041 0.10021 0.10021 0.00000
|
|
51 5S 0.64085 0.32042 0.32042 0.00000
|
|
52 6S 0.00482 0.00241 0.00241 0.00000
|
|
53 7PX 1.96460 0.98230 0.98230 0.00000
|
|
54 7PY 1.96460 0.98230 0.98230 0.00000
|
|
55 7PZ 1.94790 0.97395 0.97395 0.00000
|
|
56 8PX 1.10280 0.55140 0.55140 0.00000
|
|
57 8PY 1.10280 0.55140 0.55140 0.00000
|
|
58 8PZ 0.43200 0.21600 0.21600 0.00000
|
|
59 9PX 0.42190 0.21095 0.21095 0.00000
|
|
60 9PY 0.42190 0.21095 0.21095 0.00000
|
|
61 9PZ 0.18857 0.09428 0.09428 0.00000
|
|
62 10PX 0.50160 0.25080 0.25080 0.00000
|
|
63 10PY 0.50160 0.25080 0.25080 0.00000
|
|
64 10PZ 0.05184 0.02592 0.02592 0.00000
|
|
65 11PX 0.00957 0.00478 0.00478 0.00000
|
|
66 11PY 0.00957 0.00478 0.00478 0.00000
|
|
67 11PZ -0.00154 -0.00077 -0.00077 0.00000
|
|
68 12D 0 0.01672 0.00836 0.00836 0.00000
|
|
69 12D+1 0.00390 0.00195 0.00195 0.00000
|
|
70 12D-1 0.00390 0.00195 0.00195 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.03068 0.01534 0.01534 0.00000
|
|
74 13D+1 0.01179 0.00589 0.00589 0.00000
|
|
75 13D-1 0.01179 0.00589 0.00589 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 -0.00741 -0.00371 -0.00371 0.00000
|
|
79 14D+1 -0.00379 -0.00189 -0.00189 0.00000
|
|
80 14D-1 -0.00379 -0.00189 -0.00189 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00711 0.00355 0.00355 0.00000
|
|
84 15F+1 0.00315 0.00158 0.00158 0.00000
|
|
85 15F-1 0.00315 0.00158 0.00158 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 -0.00062 -0.00031 -0.00031 0.00000
|
|
91 16F+1 -0.00381 -0.00191 -0.00191 0.00000
|
|
92 16F-1 -0.00381 -0.00191 -0.00191 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 9.397823 -0.029459
|
|
2 Cl -0.029459 16.661095
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F -0.368364 0.000000
|
|
2 Cl 0.368364 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 -0.368364 0.000000
|
|
2 Cl 0.368364 0.000000
|
|
Electronic spatial extent (au): <R**2>= 94.6954
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.1643 Tot= 1.1643
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -17.3991 YY= -17.3991 ZZ= -16.2936
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3685 YY= -0.3685 ZZ= 0.7369
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3114 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -2.3371 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -2.3371 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.9152 YYYY= -16.9152 ZZZZ= -65.0731 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.6384 XXZZ= -15.2099 YYZZ= -15.2099
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.928569409744D+01 E-N=-1.430668402008D+03 KE= 5.587034730764D+02
|
|
Symmetry A1 KE= 4.535013871491D+02
|
|
Symmetry A2 KE= 3.252749902926D-51
|
|
Symmetry B1 KE= 5.260104296368D+01
|
|
Symmetry B2 KE= 5.260104296368D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.941604 137.136775
|
|
2 O -26.359579 37.243847
|
|
3 O -10.658212 21.799741
|
|
4 O -8.125545 20.596459
|
|
5 O -8.121546 20.674252
|
|
6 O -8.121546 20.674252
|
|
7 O -1.636273 3.760962
|
|
8 O -1.107255 3.315593
|
|
9 O -0.723472 2.990742
|
|
10 O -0.723472 2.990742
|
|
11 O -0.696714 2.897317
|
|
12 O -0.495700 2.635527
|
|
13 O -0.495700 2.635527
|
|
14 V 0.034015 1.669832
|
|
15 V 0.102809 0.311774
|
|
16 V 0.108799 0.218237
|
|
17 V 0.108799 0.218237
|
|
18 V 0.132780 1.274800
|
|
19 V 0.218074 0.367712
|
|
20 V 0.237493 0.385740
|
|
21 V 0.237493 0.385740
|
|
22 V 0.330136 0.544924
|
|
23 V 0.330136 0.544924
|
|
24 V 0.384923 0.785396
|
|
25 V 0.411629 0.758904
|
|
26 V 0.411629 0.758904
|
|
27 V 0.485723 1.458323
|
|
28 V 0.608330 1.500583
|
|
29 V 0.608330 1.500583
|
|
30 V 0.651557 1.573982
|
|
31 V 0.874565 1.632278
|
|
32 V 0.874565 1.632278
|
|
33 V 0.878809 1.513764
|
|
34 V 0.878809 1.513764
|
|
35 V 0.885452 1.850248
|
|
36 V 0.898406 1.206973
|
|
37 V 0.898406 1.206973
|
|
38 V 1.026462 2.381858
|
|
39 V 1.090746 1.855538
|
|
40 V 1.090746 1.855538
|
|
41 V 1.161943 1.308768
|
|
42 V 1.161943 1.308768
|
|
43 V 1.212994 2.297464
|
|
44 V 1.231490 1.967275
|
|
45 V 1.231490 1.967275
|
|
46 V 1.299500 1.451647
|
|
47 V 1.299500 1.451647
|
|
48 V 1.329997 2.544263
|
|
49 V 1.631522 2.137097
|
|
50 V 1.631522 2.137097
|
|
51 V 1.710840 3.053560
|
|
52 V 2.335072 5.409396
|
|
53 V 2.454920 4.278292
|
|
54 V 2.454920 4.278292
|
|
55 V 2.467689 4.742542
|
|
56 V 2.534476 5.364774
|
|
57 V 2.534476 5.364774
|
|
58 V 2.579818 5.835064
|
|
59 V 2.579818 5.835064
|
|
60 V 2.795550 3.583269
|
|
61 V 2.795550 3.583269
|
|
62 V 2.797753 5.179230
|
|
63 V 2.797753 5.179230
|
|
64 V 2.864402 4.405368
|
|
65 V 2.909190 3.159915
|
|
66 V 2.909190 3.159915
|
|
67 V 3.024773 3.861711
|
|
68 V 3.024773 3.861711
|
|
69 V 3.040794 3.846530
|
|
70 V 3.040794 3.846530
|
|
71 V 3.154564 3.594955
|
|
72 V 3.154564 3.594955
|
|
73 V 3.195829 5.189771
|
|
74 V 3.233020 4.146475
|
|
75 V 3.233020 4.146475
|
|
76 V 3.741310 6.734394
|
|
77 V 3.820092 4.544489
|
|
78 V 3.820092 4.544489
|
|
79 V 4.032297 8.130904
|
|
80 V 5.305172 12.107390
|
|
81 V 5.305172 12.107390
|
|
82 V 5.600488 12.628542
|
|
83 V 6.280852 14.316328
|
|
84 V 8.799136 10.157118
|
|
85 V 8.799136 10.157118
|
|
86 V 8.864103 10.312819
|
|
87 V 8.864103 10.312819
|
|
88 V 9.147990 10.689515
|
|
89 V 9.147990 10.689515
|
|
90 V 9.155981 11.184603
|
|
91 V 9.289505 12.812582
|
|
92 V 9.289505 12.812582
|
|
93 V 9.378423 12.886971
|
|
94 V 9.378423 12.886971
|
|
95 V 9.568428 13.833531
|
|
96 V 14.147889 40.239121
|
|
Total kinetic energy from orbitals= 5.587034730764D+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 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 9.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1F1\LOOS\05-Apr-201
|
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275
|
|
079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.9033887\MP2=-559.3618
|
|
186\MP3=-559.3747197\PUHF=-558.9033887\PMP2-0=-559.3618186\MP4SDQ=-559
|
|
.3802454\CCSD=-559.3781644\CCSD(T)=-559.3966903\RMSD=9.505e-09\PG=C*V
|
|
[C*(F1Cl1)]\\@
|
|
|
|
|
|
OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL.
|
|
Job cpu time: 0 days 15 hours 40 minutes 5.3 seconds.
|
|
File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 04:25:48 2019.
|