4705 lines
308 KiB
Plaintext
4705 lines
308 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl.inp
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Output=Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43351/Gau-34201.inp" -scrdir="/mnt/beegfs/tmpdir/43351/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34202.
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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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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ 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=2,7=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=3/1,4;
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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 14:32:24 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Cl
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NAtoms= 1 NQM= 1 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
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IAtWgt= 35
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AtmWgt= 34.9688527
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -8.1650000
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NMagM= 0.8218740
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AtZNuc= 17.0000000
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Leave Link 101 at Fri Apr 5 14:32:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Cl(2)
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Framework group OH[O(Cl)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Apr 5 14:32:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 15 primitive shells out of 72 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.8349000000D+06 0.2316494015D-04
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0.1250000000D+06 0.1801097430D-03
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0.2843000000D+05 0.9475686925D-03
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0.8033000000D+04 0.4000449234D-02
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0.2608000000D+04 0.1445919185D-01
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0.9339000000D+03 0.4564357103D-01
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0.3600000000D+03 0.1231873972D+00
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0.1470000000D+03 0.2641281767D+00
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0.6288000000D+02 0.3822359007D+00
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0.2760000000D+02 0.2697807531D+00
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0.1108000000D+02 0.4857489324D-01
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Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2608000000D+04 -0.6970877274D-04
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0.9339000000D+03 -0.8491693928D-03
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0.3600000000D+03 -0.6405022531D-02
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0.1470000000D+03 -0.3556829129D-01
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0.6288000000D+02 -0.1339729776D+00
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0.2760000000D+02 -0.2201523421D+00
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0.1108000000D+02 0.2902637485D+00
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0.5075000000D+01 0.9074003661D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2608000000D+04 0.1262712274D-04
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0.9339000000D+03 -0.3510567898D-04
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0.1470000000D+03 -0.1054873071D-02
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0.6288000000D+02 -0.5335805974D-03
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0.2760000000D+02 -0.8686986117D-03
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0.1108000000D+02 0.4280503196D-02
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0.5075000000D+01 -0.2647564896D+00
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0.2278000000D+01 -0.7596222548D+00
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.7775000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.3527000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1431000000D+00 0.1000000000D+01
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Atom Cl1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.5190000000D-01 0.1000000000D+01
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Atom Cl1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.1703000000D+04 0.4943534997D-03
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0.4036000000D+03 0.4226245766D-02
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0.1303000000D+03 0.2236942945D-01
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0.4905000000D+02 0.8369700941D-01
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0.2026000000D+02 0.2249360724D+00
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0.8787000000D+01 0.3965916640D+00
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0.3919000000D+01 0.4304576270D+00
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Atom Cl1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1303000000D+03 -0.1591934648D-02
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0.4905000000D+02 -0.9283088037D-02
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0.2026000000D+02 -0.6682958522D-01
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0.8787000000D+01 -0.1488036939D+00
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0.3919000000D+01 -0.3823112747D+00
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0.1765000000D+01 0.1324719604D+01
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Atom Cl1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
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0.7207000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
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0.2839000000D+00 0.1000000000D+01
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Atom Cl1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1060000000D+00 0.1000000000D+01
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Atom Cl1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
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0.3760000000D-01 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
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0.2540000000D+00 0.1000000000D+01
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Atom Cl1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
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0.6280000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
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0.1551000000D+01 0.1000000000D+01
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Atom Cl1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
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0.9520000000D-01 0.1000000000D+01
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Atom Cl1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
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0.4230000000D+00 0.1000000000D+01
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Atom Cl1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
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0.1089000000D+01 0.1000000000D+01
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Atom Cl1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
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0.2170000000D+00 0.1000000000D+01
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Atom Cl1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
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0.8270000000D+00 0.1000000000D+01
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Atom Cl1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.3780000000D+00 0.1000000000D+01
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There are 31 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 15 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 12 symmetry adapted basis functions of B1U symmetry.
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There are 12 symmetry adapted basis functions of B2U symmetry.
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There are 12 symmetry adapted basis functions of B3U symmetry.
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84 basis functions, 166 primitive gaussians, 109 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 14:32:25 2019, MaxMem= 33554432 cpu: 0.1
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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= 84 RedAO= T EigKep= 1.55D-02 NBF= 21 8 8 8 3 12 12 12
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NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12
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Leave Link 302 at Fri Apr 5 14:32:25 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 14:32:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.76D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -458.977256458661
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U)
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(T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U)
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(T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U)
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(T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G)
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(T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U)
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(T1U) (T1U) (A1G)
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Leave Link 401 at Fri Apr 5 14:32:26 2019, MaxMem= 33554432 cpu: 0.3
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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=11003708.
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IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654
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LenX= 31853654 LenY= 31841332
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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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -459.460053776405
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DIIS: error= 9.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.460053776405 IErMin= 1 ErrMin= 9.06D-02
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ErrMax= 9.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
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IDIUse=3 WtCom= 9.40D-02 WtEn= 9.06D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.311 Goal= None Shift= 0.000
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GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.36D-03 MaxDP=4.51D-02 OVMax= 8.38D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.471050158458 Delta-E= -0.010996382054 Rises=F Damp=T
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DIIS: error= 4.42D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -459.471050158458 IErMin= 2 ErrMin= 4.42D-02
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ErrMax= 4.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 1.74D-01
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IDIUse=3 WtCom= 5.58D-01 WtEn= 4.42D-01
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Coeff-Com: -0.889D+00 0.189D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.496D+00 0.150D+01
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Gap= 0.283 Goal= None Shift= 0.000
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RMSDP=9.30D-04 MaxDP=4.05D-02 DE=-1.10D-02 OVMax= 9.88D-02
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|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.480687915191 Delta-E= -0.009637756733 Rises=F Damp=F
|
|
DIIS: error= 1.08D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -459.480687915191 IErMin= 3 ErrMin= 1.08D-02
|
|
ErrMax= 1.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 4.09D-02
|
|
IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01
|
|
Coeff-Com: -0.362D+00 0.739D+00 0.623D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.323D+00 0.659D+00 0.664D+00
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
|
RMSDP=7.35D-04 MaxDP=4.00D-02 DE=-9.64D-03 OVMax= 6.58D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483198747007 Delta-E= -0.002510831816 Rises=F Damp=F
|
|
DIIS: error= 2.38D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -459.483198747007 IErMin= 4 ErrMin= 2.38D-03
|
|
ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 1.35D-03
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02
|
|
Coeff-Com: -0.823D-01 0.162D+00 0.371D-01 0.883D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.803D-01 0.159D+00 0.362D-01 0.886D+00
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-04 MaxDP=1.21D-02 DE=-2.51D-03 OVMax= 8.92D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483273633755 Delta-E= -0.000074886748 Rises=F Damp=F
|
|
DIIS: error= 1.01D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -459.483273633755 IErMin= 5 ErrMin= 1.01D-03
|
|
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 6.66D-05
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
|
Coeff-Com: -0.796D-02 0.156D-01-0.673D-01-0.107D-01 0.107D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.788D-02 0.154D-01-0.666D-01-0.106D-01 0.107D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=6.66D-05 MaxDP=3.55D-03 DE=-7.49D-05 OVMax= 5.98D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483291979010 Delta-E= -0.000018345255 Rises=F Damp=F
|
|
DIIS: error= 1.25D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -459.483291979010 IErMin= 6 ErrMin= 1.25D-04
|
|
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 9.80D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
|
|
Coeff-Com: -0.648D-02 0.131D-01 0.144D-01-0.446D-01-0.475D-01 0.107D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.647D-02 0.131D-01 0.143D-01-0.446D-01-0.475D-01 0.107D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-05 MaxDP=4.74D-04 DE=-1.83D-05 OVMax= 6.03D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483292149980 Delta-E= -0.000000170971 Rises=F Damp=F
|
|
DIIS: error= 6.71D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -459.483292149980 IErMin= 7 ErrMin= 6.71D-05
|
|
ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 2.58D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.170D-03-0.188D-03-0.198D-02-0.112D-01-0.312D-01 0.110D+00
|
|
Coeff-Com: 0.935D+00
|
|
Coeff: 0.170D-03-0.188D-03-0.198D-02-0.112D-01-0.312D-01 0.110D+00
|
|
Coeff: 0.935D+00
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=4.24D-06 MaxDP=2.06D-04 DE=-1.71D-07 OVMax= 4.43D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483292243649 Delta-E= -0.000000093669 Rises=F Damp=F
|
|
DIIS: error= 2.82D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -459.483292243649 IErMin= 8 ErrMin= 2.82D-06
|
|
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 4.80D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.343D-04 0.444D-04 0.138D-03 0.208D-02 0.431D-02-0.340D-01
|
|
Coeff-Com: -0.759D-01 0.110D+01
|
|
Coeff: -0.343D-04 0.444D-04 0.138D-03 0.208D-02 0.431D-02-0.340D-01
|
|
Coeff: -0.759D-01 0.110D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=2.43D-07 MaxDP=8.90D-06 DE=-9.37D-08 OVMax= 1.42D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483292243822 Delta-E= -0.000000000172 Rises=F Damp=F
|
|
DIIS: error= 3.77D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -459.483292243822 IErMin= 9 ErrMin= 3.77D-07
|
|
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.35D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.252D-05 0.619D-05-0.398D-05-0.102D-03-0.120D-03 0.231D-02
|
|
Coeff-Com: -0.565D-02-0.144D+00 0.115D+01
|
|
Coeff: -0.252D-05 0.619D-05-0.398D-05-0.102D-03-0.120D-03 0.231D-02
|
|
Coeff: -0.565D-02-0.144D+00 0.115D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=2.97D-08 MaxDP=8.75D-07 DE=-1.72D-10 OVMax= 2.11D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483292243825 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 3.27D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -459.483292243825 IErMin=10 ErrMin= 3.27D-08
|
|
ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 1.92D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.109D-06-0.226D-06-0.164D-05 0.162D-05-0.140D-06-0.193D-03
|
|
Coeff-Com: 0.108D-02 0.142D-01-0.169D+00 0.115D+01
|
|
Coeff: 0.109D-06-0.226D-06-0.164D-05 0.162D-05-0.140D-06-0.193D-03
|
|
Coeff: 0.108D-02 0.142D-01-0.169D+00 0.115D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=2.56D-09 MaxDP=8.81D-08 DE=-3.58D-12 OVMax= 1.87D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -459.483292244 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.26D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.594804935305D+02 PE=-1.094344364879D+03 EE= 1.753805791044D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 14:32:30 2019, MaxMem= 33554432 cpu: 3.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 3.76D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+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 6.02D-06
|
|
Largest core mixing into a valence orbital is 2.20D-06
|
|
Largest valence mixing into a core orbital is 6.23D-06
|
|
Largest core mixing into a valence orbital is 2.36D-06
|
|
Range of M.O.s used for correlation: 2 84
|
|
NBasis= 84 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
|
NROrb= 83 NOA= 8 NOB= 7 NVA= 75 NVB= 76
|
|
Singles contribution to E2= -0.3730586086D-02
|
|
Leave Link 801 at Fri Apr 5 14:32:32 2019, MaxMem= 33554432 cpu: 2.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33102490
|
|
LASXX= 269914 LTotXX= 269914 LenRXX= 269914
|
|
LTotAB= 284904 MaxLAS= 3980680 LenRXY= 3980680
|
|
NonZer= 4261552 LenScr= 6815744 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11066338
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 33102490
|
|
LASXX= 238289 LTotXX= 238289 LenRXX= 3483095
|
|
LTotAB= 204412 MaxLAS= 3483095 LenRXY= 204412
|
|
NonZer= 3728858 LenScr= 5963776 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 9651283
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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 = 0.1016150689D-01 E2= -0.3578280394D-01
|
|
alpha-beta T2 = 0.4783806653D-01 E2= -0.1841276714D+00
|
|
beta-beta T2 = 0.5185829409D-02 E2= -0.2188489327D-01
|
|
ANorm= 0.1032126309D+01
|
|
E2 = -0.2455259547D+00 EUMP2 = -0.45972881819853D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.45948329224D+03 E(PMP2)= -0.45972881820D+03
|
|
Leave Link 804 at Fri Apr 5 14:32:47 2019, MaxMem= 33554432 cpu: 12.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=10901256.
|
|
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= 3570 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.23899618D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.8550051D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2403553917
|
|
E3= -0.18659067D-01 EROMP3= -0.45974747727D+03
|
|
E4(SDQ)= 0.47096895D-04 ROMP4(SDQ)= -0.45974743017D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.24024150 E(Corr)= -459.72353375
|
|
NORM(A)= 0.10301381D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.8036366D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2447612849
|
|
DE(Corr)= -0.25852409 E(CORR)= -459.74181634 Delta=-1.83D-02
|
|
NORM(A)= 0.10316879D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.4608526D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2612941184
|
|
DE(Corr)= -0.25949294 E(CORR)= -459.74278519 Delta=-9.69D-04
|
|
NORM(A)= 0.10384107D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.3388324D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2631290520
|
|
DE(Corr)= -0.26304271 E(CORR)= -459.74633495 Delta=-3.55D-03
|
|
NORM(A)= 0.10394391D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.0893208D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2635208283
|
|
DE(Corr)= -0.26357137 E(CORR)= -459.74686361 Delta=-5.29D-04
|
|
NORM(A)= 0.10396504D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.6304673D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2637007587
|
|
DE(Corr)= -0.26365936 E(CORR)= -459.74695160 Delta=-8.80D-05
|
|
NORM(A)= 0.10397374D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.1994743D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2636992411
|
|
DE(Corr)= -0.26370008 E(CORR)= -459.74699233 Delta=-4.07D-05
|
|
NORM(A)= 0.10397370D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 7.4029249D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2637000319
|
|
DE(Corr)= -0.26369955 E(CORR)= -459.74699180 Delta= 5.30D-07
|
|
NORM(A)= 0.10397375D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.2300868D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2636997318
|
|
DE(Corr)= -0.26369978 E(CORR)= -459.74699202 Delta=-2.25D-07
|
|
NORM(A)= 0.10397375D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.8583627D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2636997984
|
|
DE(Corr)= -0.26369979 E(CORR)= -459.74699204 Delta=-1.65D-08
|
|
NORM(A)= 0.10397375D+01
|
|
CI/CC converged in 10 iterations to DelEn=-1.65D-08 Conv= 1.00D-07 ErrA1= 5.86D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.50D-02
|
|
Time for triples= 575.99 seconds.
|
|
T4(CCSD)= -0.85206925D-02
|
|
T5(CCSD)= -0.13985006D-04
|
|
CCSD(T)= -0.45975552672D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:29:03 2019, MaxMem= 33554432 cpu: 589.5
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A)
|
|
(?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A) (?A)
|
|
(?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C) (?A)
|
|
(?C) (?B) (?A) (?A) (?B) (?C) (?C) (?C) (?B) (?C)
|
|
(?C) (?B) (?C) (?A) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (?D) (?D) (?C) (?C) (?D) (?C) (?A) (?A) (?A)
|
|
(?D) (?C) (?C) (?A) (A2U) (?C) (?D) (?C) (?C)
|
|
(?A) (?A) (?D) (?C) (T1U) (T1U) (T1U) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.88971 -10.61281 -8.09743 -8.07392 -8.07392
|
|
Alpha occ. eigenvalues -- -1.13175 -0.56957 -0.50673 -0.50673
|
|
Alpha virt. eigenvalues -- 0.09084 0.09700 0.09700 0.09964 0.24801
|
|
Alpha virt. eigenvalues -- 0.25288 0.25288 0.26495 0.26495 0.44695
|
|
Alpha virt. eigenvalues -- 0.46989 0.46989 0.62151 0.62821 0.63604
|
|
Alpha virt. eigenvalues -- 0.63604 0.66693 0.66693 0.79319 0.79574
|
|
Alpha virt. eigenvalues -- 0.79574 0.80349 0.80349 0.81628 0.81628
|
|
Alpha virt. eigenvalues -- 1.68766 1.69989 1.69989 1.70029 1.73560
|
|
Alpha virt. eigenvalues -- 1.73560 1.74560 1.74560 1.82184 1.82407
|
|
Alpha virt. eigenvalues -- 1.82407 1.83078 1.83078 1.84191 1.84191
|
|
Alpha virt. eigenvalues -- 1.85783 1.85783 1.99454 1.99998 1.99998
|
|
Alpha virt. eigenvalues -- 2.01643 2.01643 2.04353 2.04353 2.60886
|
|
Alpha virt. eigenvalues -- 4.23277 4.24452 4.24452 4.28060 4.28060
|
|
Alpha virt. eigenvalues -- 4.61962 4.62629 4.62629 4.63940 4.64328
|
|
Alpha virt. eigenvalues -- 4.64328 4.64628 4.64628 4.65494 4.65494
|
|
Alpha virt. eigenvalues -- 4.67441 4.67441 4.67923 4.67923 4.70183
|
|
Alpha virt. eigenvalues -- 4.70183 6.00922 6.05777 6.05777 22.57160
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -104.88971 -10.61281 -8.09743 -8.07392 -8.07392
|
|
1 1 Cl 1S 1.00023 0.28120 0.00000 0.00000 0.00000
|
|
2 2S -0.00496 -0.45162 0.00000 0.00000 0.00000
|
|
3 3S -0.00291 0.58122 0.00000 0.00000 0.00000
|
|
4 4S -0.00091 -0.04320 0.00000 0.00000 0.00000
|
|
5 5S 0.00054 0.00785 0.00000 0.00000 0.00000
|
|
6 6S -0.00022 -0.00296 0.00000 0.00000 0.00000
|
|
7 7S 0.00005 0.00061 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.96237 0.00000
|
|
9 8PY 0.00000 0.00000 0.96237 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.96128
|
|
11 9PX 0.00000 0.00000 0.00000 0.10942 0.00000
|
|
12 9PY 0.00000 0.00000 0.10942 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.11234
|
|
14 10PX 0.00000 0.00000 0.00000 0.01032 0.00000
|
|
15 10PY 0.00000 0.00000 0.01032 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.01005
|
|
17 11PX 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
18 11PY 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00097
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
23 13PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
24 13PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
26 14D 0 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00098 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00001 -0.00133 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00060
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -1.13175 -0.56957 -0.50673 -0.50673 0.09084
|
|
1 1 Cl 1S 0.08490 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.15715 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.45945 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.26846 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.67904 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.28080 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00243 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.25546 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.25546 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.26337 0.04993
|
|
11 9PX 0.00000 0.03002 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.03002 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.02638 0.01074
|
|
14 10PX 0.00000 0.38134 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.38134 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.39771 -0.13921
|
|
17 11PX 0.00000 0.50574 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.50574 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.52296 0.07898
|
|
20 12PX 0.00000 0.22984 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.22984 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.19429 -0.62126
|
|
23 13PX 0.00000 0.00600 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00600 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.00020 1.34373
|
|
26 14D 0 -0.00441 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00110 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00167 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.01122 -0.00384
|
|
47 18F+1 0.00000 0.00408 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00408 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00699 -0.00042
|
|
54 19F+1 0.00000 0.00252 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00491 0.00503
|
|
61 20F+1 0.00000 0.00225 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.09700 0.09700 0.09964 0.24801 0.25288
|
|
1 1 Cl 1S 0.00000 0.00000 -0.02433 0.00093 0.00000
|
|
2 2S 0.00000 0.00000 0.02884 -0.00027 0.00000
|
|
3 3S 0.00000 0.00000 -0.16089 0.00680 0.00000
|
|
4 4S 0.00000 0.00000 -0.27940 0.01923 0.00000
|
|
5 5S 0.00000 0.00000 0.34565 -0.04612 0.00000
|
|
6 6S 0.00000 0.00000 -1.44437 0.09547 0.00000
|
|
7 7S 0.00000 0.00000 1.81911 -0.08050 0.00000
|
|
8 8PX 0.00000 0.05446 0.00000 0.00000 0.00000
|
|
9 8PY 0.05446 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.01023 0.00000 0.00000 0.00000
|
|
12 9PY 0.01023 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.14875 0.00000 0.00000 0.00000
|
|
15 10PY -0.14875 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.08047 0.00000 0.00000 0.00000
|
|
18 11PY 0.08047 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.64390 0.00000 0.00000 0.00000
|
|
21 12PY -0.64390 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 1.35133 0.00000 0.00000 0.00000
|
|
24 13PY 1.35133 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.00756 -0.14660 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.15175
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00017 0.14838 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.14886
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00119 0.01998 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.01930
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.04070 1.05175 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 1.05584
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.00313 0.00000 0.00000 0.00000
|
|
48 18F-1 -0.00313 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.00037 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00409 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00409 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.00007 -0.00015 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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76 22G 0 0.00000 0.00000 0.00023 0.00712 0.00000
|
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00645
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.25288 0.26495 0.26495 0.44695 0.46989
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.12362
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.11822 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.09999
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.09526 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.06802
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.07068 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -1.35827
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -1.33913 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 2.24709
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 2.25364 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.95742
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.96653 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 -0.15175 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.16164 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.16164 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.14886 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.15065 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.15065 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.01930 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.01816 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.01816 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 1.05584 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 1.06202 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 1.06202 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.01519 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.01286
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -0.00092 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.03239 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.02792
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00645 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00449 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00449 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.46989 0.62151 0.62821 0.63604 0.63604
|
|
1 1 Cl 1S 0.00000 -0.03510 0.00619 0.00000 0.00000
|
|
2 2S 0.00000 0.13615 -0.02604 0.00000 0.00000
|
|
3 3S 0.00000 -0.13757 0.02127 0.00000 0.00000
|
|
4 4S 0.00000 0.69638 -0.14864 0.00000 0.00000
|
|
5 5S 0.00000 -3.50865 0.68372 0.00000 0.00000
|
|
6 6S 0.00000 4.15126 -0.79891 0.00000 0.00000
|
|
7 7S 0.00000 -1.57037 0.31007 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.12362 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.09999 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.06802 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -1.35827 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 2.24709 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY -0.95742 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.25757 1.21911 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 1.24786
|
|
28 14D-1 0.00000 0.00000 0.00000 1.24786 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.02667 -0.01366 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.02046
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.02046 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.03514 0.20750 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.21086
|
|
38 16D-1 0.00000 0.00000 0.00000 0.21086 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.17922 -0.84272 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.85860
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.85860 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 -0.01286 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.00062 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.02792 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00052 0.00367 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00334
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00334 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00215 0.01074 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.01003
|
|
78 22G-1 0.00000 0.00000 0.00000 0.01003 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.66693 0.66693 0.79319 0.79574 0.79574
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00039
|
|
10 8PZ 0.00000 0.00000 0.00254 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00338
|
|
13 9PZ 0.00000 0.00000 0.00372 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.01246 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.01246
|
|
16 10PZ 0.00000 0.00000 -0.01770 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.03413 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.03413
|
|
19 11PZ 0.00000 0.00000 0.03546 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -0.04866 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.04866
|
|
22 12PZ 0.00000 0.00000 -0.05743 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.01734 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.01734
|
|
25 13PZ 0.00000 0.00000 0.02004 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 1.25271 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 1.25271 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.02539 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.02539 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.21192 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.21192 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.85394 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.85394 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.44350 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.44468 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.44468
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.09969 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.09987 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.09987
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 1.29488 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 1.29575 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 1.29575
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00230 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00714 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00714 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(A2U)--V V V V V
|
|
Eigenvalues -- 0.80349 0.80349 0.81628 0.81628 1.68766
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00378
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00625
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.03601
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.08952
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.08235
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.02466
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14D 0 0.00000 0.00000 0.00000 0.00000 1.54936
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 -1.30893
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.18027
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.57946
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 -0.44823 0.00000 0.00000 0.00000
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50 18F-2 -0.44823 0.00000 0.00000 0.00000 0.00000
|
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51 18F+3 0.00000 0.00000 0.00000 -0.45356 0.00000
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52 18F-3 0.00000 0.00000 -0.45356 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.10033 0.00000 0.00000 0.00000
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57 19F-2 0.10033 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.10106 0.00000
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59 19F-3 0.00000 0.00000 0.10106 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 1.29817 0.00000 0.00000 0.00000
|
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64 20F-2 1.29817 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 1.30148 0.00000
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66 20F-3 0.00000 0.00000 1.30148 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.02524
|
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.08085
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.69989 1.69989 1.70029 1.73560 1.73560
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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10 8PZ 0.00000 0.00000 0.40248 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PZ 0.00000 0.00000 0.25402 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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16 10PZ 0.00000 0.00000 -2.28088 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 2.82345 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 -1.54529 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.46894 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 14D+1 1.54844 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 1.54844 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 1.54632
|
|
30 14D-2 0.00000 0.00000 0.00000 1.54632 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -1.30977 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 -1.30977 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 -1.31153
|
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35 15D-2 0.00000 0.00000 0.00000 -1.31153 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 16D+1 -0.18021 0.00000 0.00000 0.00000 0.00000
|
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38 16D-1 0.00000 -0.18021 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.17986
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40 16D-2 0.00000 0.00000 0.00000 -0.17986 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 -0.57829 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 -0.57829 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.57497
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.57497 0.00000
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46 18F 0 0.00000 0.00000 0.06420 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 -0.01464 0.00000 0.00000
|
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 -0.04352 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.02383 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.02383 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.01899
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.01899 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.07768 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.07768 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.06540
|
|
80 22G-2 0.00000 0.00000 0.00000 0.06540 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.74560 1.74560 1.82184 1.82407 1.82407
|
|
1 1 Cl 1S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00506 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.00152 0.00000 0.00000
|
|
8 8PX 0.40220 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.40220 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.25068 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.25068 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -2.27836 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -2.27836 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 2.81756 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 2.81756 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -1.54158 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 -1.54158 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.46612 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.46612 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.11954 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.11434 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.11434
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.08911 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.08585 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.08585
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00693 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00695 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00695
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.04272 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.04090 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.04090
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.05792 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.05792 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.01221 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.01221 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.03914 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.03914 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.22709 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.22740 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.22740
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 1.13364 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 1.13398 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 1.13398
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.83078 1.83078 1.84191 1.84191 1.85783
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.09493 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.09493 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.07283 0.00000 0.00000 0.00000
|
|
35 15D-2 0.07283 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00658 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00658 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.03407 0.00000 0.00000 0.00000
|
|
45 17D-2 0.03407 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.22834 0.00000 0.00000 0.00000
|
|
71 21G-2 -0.22834 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.22999 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.22999 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.23135
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 1.13511 0.00000 0.00000 0.00000
|
|
80 22G-2 1.13511 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 1.13754 0.00000
|
|
82 22G-3 0.00000 0.00000 1.13754 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 1.13826
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.85783 1.99454 1.99998 1.99998 2.01643
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.00967 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.00967 0.00000
|
|
10 8PZ 0.00000 -0.00814 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.01103 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
13 9PZ 0.00000 -0.01280 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.06748 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.06748 0.00000
|
|
16 10PZ 0.00000 0.07034 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.09148 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.09148 0.00000
|
|
19 11PZ 0.00000 -0.10503 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.05254 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.05254 0.00000
|
|
22 12PZ 0.00000 0.05717 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.01543 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.01543 0.00000
|
|
25 13PZ 0.00000 -0.01720 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 1.65311 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 1.65347 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 1.65347 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 1.65468
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.08659 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.08695 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.08695 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.08814
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -1.05394 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -1.05340 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -1.05340 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 -1.05216
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 -0.23135 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 1.13826 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(A2U)--V V V V V
|
|
Eigenvalues -- 2.01643 2.04353 2.04353 2.60886 4.23277
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.16996 0.00276
|
|
2 2S 0.00000 0.00000 0.00000 0.04642 0.00017
|
|
3 3S 0.00000 0.00000 0.00000 -1.54476 0.02662
|
|
4 4S 0.00000 0.00000 0.00000 -5.29312 0.09028
|
|
5 5S 0.00000 0.00000 0.00000 6.29599 -0.10650
|
|
6 6S 0.00000 0.00000 0.00000 -3.25723 0.05410
|
|
7 7S 0.00000 0.00000 0.00000 0.84236 -0.01369
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.02916 -1.09385
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.03940 1.98158
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.02698 -1.59729
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.01100 0.33390
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 1.65468 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 1.65500 0.00000 0.00000
|
|
52 18F-3 0.00000 1.65500 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 -0.08814 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.08955 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.08955 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 -1.05216 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -1.04909 0.00000 0.00000
|
|
66 20F-3 0.00000 -1.04909 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00022 0.04406
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.00018 -0.02491
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 4.24452 4.24452 4.28060 4.28060 4.61962
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00410
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00925
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00598
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00875
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00467
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00115
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -1.09346 0.00000 0.00000 0.00000
|
|
28 14D-1 -1.09346 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.09167 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -1.09167 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 1.98186 0.00000 0.00000 0.00000
|
|
33 15D-1 1.98186 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 1.98159 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 1.98159 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -1.59759 0.00000 0.00000 0.00000
|
|
38 16D-1 -1.59759 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -1.59781 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -1.59781 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.33362 0.00000 0.00000 0.00000
|
|
43 17D-1 0.33362 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.33255 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.33255 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -1.35713
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 1.40671
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.63248
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.04084 0.00000 0.00000 0.00000
|
|
69 21G-1 0.04084 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.03037 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.03037 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.02305 0.00000 0.00000 0.00000
|
|
78 22G-1 -0.02305 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.01707 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.01707 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 4.62629 4.62629 4.63940 4.64328 4.64328
|
|
1 1 Cl 1S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00068 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.00228 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.00144 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
8 8PX 0.00273 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00273 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.00746 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -0.00746 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.00396 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -0.00396 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00825 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00825 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -0.00344 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 -0.00344 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00095 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00095 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.04222 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.03905
|
|
28 14D-1 0.00000 0.00000 0.00000 0.03905 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.07605 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.07036
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.07036 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.05066 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.04701
|
|
38 16D-1 0.00000 0.00000 0.00000 0.04701 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.01239 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.01146
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.01146 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 -1.35664 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 -1.35664 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 1.40671 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 1.40671 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.63213 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.63213 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 1.31528 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 1.31536
|
|
69 21G-1 0.00000 0.00000 0.00000 1.31536 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.70117 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.70106
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.70106 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 4.64628 4.64628 4.65494 4.65494 4.67441
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.02884 0.00000
|
|
30 14D-2 0.00000 0.00000 0.02884 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.05198 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.05198 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.03506 0.00000
|
|
40 16D-2 0.00000 0.00000 0.03506 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 -0.00847 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.00847 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 -1.35531 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 -1.35531 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 1.40667 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 1.40667 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.63107 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.63107 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 1.31556 0.00000
|
|
71 21G-2 0.00000 0.00000 1.31556 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 1.31576
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.70072 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.70072 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.70009
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.67441 4.67923 4.67923 4.70183 4.70183
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -1.35315 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -1.35315 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 1.40653 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 1.40653 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.62936 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.62936 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 1.31576 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 1.31552 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 1.31552
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.70009 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.69892 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.69892
|
|
81 82 83 84
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 6.00922 6.05777 6.05777 22.57160
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.72044
|
|
2 2S 0.00000 0.00000 0.00000 4.21878
|
|
3 3S 0.00000 0.00000 0.00000 6.56097
|
|
4 4S 0.00000 0.00000 0.00000 5.24152
|
|
5 5S 0.00000 0.00000 0.00000 -4.06826
|
|
6 6S 0.00000 0.00000 0.00000 1.78275
|
|
7 7S 0.00000 0.00000 0.00000 -0.45784
|
|
8 8PX 0.00000 0.00000 -0.08913 0.00000
|
|
9 8PY 0.00000 -0.08913 0.00000 0.00000
|
|
10 8PZ -0.08661 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -2.33171 0.00000
|
|
12 9PY 0.00000 -2.33171 0.00000 0.00000
|
|
13 9PZ -2.33144 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 3.11428 0.00000
|
|
15 10PY 0.00000 3.11428 0.00000 0.00000
|
|
16 10PZ 3.11067 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -1.80569 0.00000
|
|
18 11PY 0.00000 -1.80569 0.00000 0.00000
|
|
19 11PZ -1.80517 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.76909 0.00000
|
|
21 12PY 0.00000 0.76909 0.00000 0.00000
|
|
22 12PZ 0.76999 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.22621 0.00000
|
|
24 13PY 0.00000 -0.22621 0.00000 0.00000
|
|
25 13PZ -0.22662 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00081
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.00079
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00017
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|
37 16D+1 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 -0.00033
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42 17D+1 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000
|
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44 17D+2 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00330 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00267 0.00000
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48 18F-1 0.00000 0.00267 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000
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53 19F 0 -0.00640 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 -0.00518 0.00000
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55 19F-1 0.00000 -0.00518 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000
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60 20F 0 -0.00063 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 -0.00051 0.00000
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62 20F-1 0.00000 -0.00051 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000
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|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08675
|
|
2 2S -0.14530 0.22868
|
|
3 3S 0.19954 -0.33468 0.54892
|
|
4 4S 0.00973 -0.02267 0.09824 0.07394
|
|
5 5S 0.06039 -0.11026 0.31654 0.18196 0.46115
|
|
6 6S 0.02279 -0.04279 0.12730 0.07551 0.19065
|
|
7 7S 0.00043 -0.00066 0.00147 0.00062 0.00165
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.00047 0.00085 -0.00223 -0.00117 -0.00299
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00030 -0.00048 0.00068 0.00003 0.00018
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 16D 0 -0.00046 0.00077 -0.00128 -0.00024 -0.00075
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 17D 0 -0.00010 0.00020 -0.00069 -0.00046 -0.00113
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.07886
|
|
7 7S 0.00068 0.00001
|
|
8 8PX 0.00000 0.00000 0.99142
|
|
9 8PY 0.00000 0.00000 0.00000 0.99142
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99342
|
|
11 9PX 0.00000 0.00000 0.09763 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.09763 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.10104
|
|
14 10PX 0.00000 0.00000 -0.08748 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.08748 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.09509
|
|
17 11PX 0.00000 0.00000 -0.12899 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.12899 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.13680
|
|
20 12PX 0.00000 0.00000 -0.05872 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.05872 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.05123
|
|
23 13PX 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.00153 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
26 14D 0 -0.00124 -0.00001 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00030 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00047 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00342
|
|
47 18F+1 0.00000 0.00000 -0.00142 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.00142 0.00000
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|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
54 19F+1 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
61 20F+1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 9PX 0.01287
|
|
12 9PY 0.00000 0.01287
|
|
13 9PZ 0.00000 0.00000 0.01332
|
|
14 10PX 0.01258 0.00000 0.00000 0.14552
|
|
15 10PY 0.00000 0.01258 0.00000 0.00000 0.14552
|
|
16 10PZ 0.00000 0.00000 0.01162 0.00000 0.00000
|
|
17 11PX 0.01520 0.00000 0.00000 0.19286 0.00000
|
|
18 11PY 0.00000 0.01520 0.00000 0.00000 0.19286
|
|
19 11PZ 0.00000 0.00000 0.01390 0.00000 0.00000
|
|
20 12PX 0.00690 0.00000 0.00000 0.08765 0.00000
|
|
21 12PY 0.00000 0.00690 0.00000 0.00000 0.08765
|
|
22 12PZ 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
23 13PX 0.00018 0.00000 0.00000 0.00229 0.00000
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|
24 13PY 0.00000 0.00018 0.00000 0.00000 0.00229
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00008 0.00000 0.00000 0.00155 0.00000
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48 18F-1 0.00000 0.00008 0.00000 0.00000 0.00155
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00025 0.00000 0.00000
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54 19F+1 0.00013 0.00000 0.00000 0.00097 0.00000
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55 19F-1 0.00000 0.00013 0.00000 0.00000 0.00097
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00016 0.00000 0.00000
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61 20F+1 0.00009 0.00000 0.00000 0.00086 0.00000
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62 20F-1 0.00000 0.00009 0.00000 0.00000 0.00086
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
16 10PZ 0.15828
|
|
17 11PX 0.00000 0.25577
|
|
18 11PY 0.00000 0.00000 0.25577
|
|
19 11PZ 0.20800 0.00000 0.00000 0.27349
|
|
20 12PX 0.00000 0.11624 0.00000 0.00000 0.05283
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21 12PY 0.00000 0.00000 0.11624 0.00000 0.00000
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|
22 12PZ 0.07727 0.00000 0.00000 0.10160 0.00000
|
|
23 13PX 0.00000 0.00303 0.00000 0.00000 0.00138
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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46 18F 0 0.00013
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47 18F+1 0.00000 0.00002
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48 18F-1 0.00000 0.00000 0.00002
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49 18F+2 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00008 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00001 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00006 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00001 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00001 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
|
|
51 18F+3 0.00000
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52 18F-3 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00005
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54 19F+1 0.00000 0.00000 0.00000 0.00001
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00003 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00001 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 57 58 59 60
|
|
56 19F+2 0.00000
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57 19F-2 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00002
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 20F+1 0.00001
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62 20F-1 0.00000 0.00001
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63 20F+2 0.00000 0.00000 0.00000
|
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64 20F-2 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 67 68 69 70
|
|
66 20F-3 0.00000
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|
67 21G 0 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000
|
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69 21G-1 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 21G-2 0.00000
|
|
72 21G+3 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000
|
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74 21G+4 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 77 78 79 80
|
|
76 22G 0 0.00000
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|
77 22G+1 0.00000 0.00000
|
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78 22G-1 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 82 83 84
|
|
81 22G+3 0.00000
|
|
82 22G-3 0.00000 0.00000
|
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83 22G+4 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08675
|
|
2 2S -0.14530 0.22868
|
|
3 3S 0.19954 -0.33468 0.54892
|
|
4 4S 0.00973 -0.02267 0.09824 0.07394
|
|
5 5S 0.06039 -0.11026 0.31654 0.18196 0.46115
|
|
6 6S 0.02279 -0.04279 0.12730 0.07551 0.19065
|
|
7 7S 0.00043 -0.00066 0.00147 0.00062 0.00165
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.00047 0.00085 -0.00223 -0.00117 -0.00299
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00030 -0.00048 0.00068 0.00003 0.00018
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00046 0.00077 -0.00128 -0.00024 -0.00075
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00010 0.00020 -0.00069 -0.00046 -0.00113
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.07886
|
|
7 7S 0.00068 0.00001
|
|
8 8PX 0.00000 0.00000 0.99142
|
|
9 8PY 0.00000 0.00000 0.00000 0.99142
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.92406
|
|
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63 20F+2 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 20F-3 0.00000
|
|
67 21G 0 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 21G-2 0.00000
|
|
72 21G+3 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 22G 0 0.00000
|
|
77 22G+1 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84
|
|
81 22G+3 0.00000
|
|
82 22G-3 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17350
|
|
2 2S -0.06237 0.45736
|
|
3 3S -0.12477 0.61595 1.09784
|
|
4 4S 0.00244 -0.02501 -0.15020 0.14788
|
|
5 5S 0.00854 -0.07520 -0.32810 0.32463 0.92230
|
|
6 6S 0.00166 -0.01573 -0.07513 0.09316 0.32895
|
|
7 7S 0.00001 -0.00012 -0.00043 0.00042 0.00181
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.15771
|
|
7 7S 0.00113 0.00001
|
|
8 8PX 0.00000 0.00000 1.98284
|
|
9 8PY 0.00000 0.00000 0.00000 1.98284
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 1.91748
|
|
11 9PX 0.00000 0.00000 0.05005 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.05005 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.05357
|
|
14 10PX 0.00000 0.00000 -0.05139 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.05139 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.02509
|
|
17 11PX 0.00000 0.00000 -0.02888 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.02888 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01521
|
|
20 12PX 0.00000 0.00000 -0.00419 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00419 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00183
|
|
23 13PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 9PX 0.02575
|
|
12 9PY 0.00000 0.02575
|
|
13 9PZ 0.00000 0.00000 0.02594
|
|
14 10PX 0.02094 0.00000 0.00000 0.29105
|
|
15 10PY 0.00000 0.02094 0.00000 0.00000 0.29105
|
|
16 10PZ 0.00000 0.00000 0.01061 0.00000 0.00000
|
|
17 11PX 0.01353 0.00000 0.00000 0.29683 0.00000
|
|
18 11PY 0.00000 0.01353 0.00000 0.00000 0.29683
|
|
19 11PZ 0.00000 0.00000 0.00624 0.00000 0.00000
|
|
20 12PX 0.00230 0.00000 0.00000 0.06409 0.00000
|
|
21 12PY 0.00000 0.00230 0.00000 0.00000 0.06409
|
|
22 12PZ 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
23 13PX 0.00002 0.00000 0.00000 0.00057 0.00000
|
|
24 13PY 0.00000 0.00002 0.00000 0.00000 0.00057
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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53 19F 0 0.00005 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00001 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00004 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00001 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00001 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
|
|
51 18F+3 0.00000
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52 18F-3 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00005
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54 19F+1 0.00000 0.00000 0.00000 0.00001
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00001 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
|
|
56 19F+2 0.00000
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57 19F-2 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00002
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 20F+1 0.00001
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|
62 20F-1 0.00000 0.00001
|
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63 20F+2 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 20F-3 0.00000
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|
67 21G 0 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 21G-2 0.00000
|
|
72 21G+3 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 22G 0 0.00000
|
|
77 22G+1 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84
|
|
81 22G+3 0.00000
|
|
82 22G-3 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99901 0.99951 0.99951 0.00000
|
|
2 2S 0.89489 0.44744 0.44744 0.00000
|
|
3 3S 1.03517 0.51759 0.51759 0.00000
|
|
4 4S 0.39332 0.19666 0.19666 0.00000
|
|
5 5S 1.18294 0.59147 0.59147 0.00000
|
|
6 6S 0.49176 0.24588 0.24588 0.00000
|
|
7 7S 0.00284 0.00142 0.00142 0.00000
|
|
8 8PX 1.94839 0.97420 0.97420 0.00000
|
|
9 8PY 1.94839 0.97420 0.97420 0.00000
|
|
10 8PZ 1.92892 0.97425 0.95467 0.01958
|
|
11 9PX 0.11258 0.05629 0.05629 0.00000
|
|
12 9PY 0.11258 0.05629 0.05629 0.00000
|
|
13 9PZ 0.09721 0.05592 0.04128 0.01464
|
|
14 10PX 0.62209 0.31104 0.31104 0.00000
|
|
15 10PY 0.62209 0.31104 0.31104 0.00000
|
|
16 10PZ 0.33221 0.32833 0.00388 0.32445
|
|
17 11PX 0.96869 0.48434 0.48434 0.00000
|
|
18 11PY 0.96869 0.48434 0.48434 0.00000
|
|
19 11PZ 0.50044 0.50028 0.00016 0.50012
|
|
20 12PX 0.34350 0.17175 0.17175 0.00000
|
|
21 12PY 0.34350 0.17175 0.17175 0.00000
|
|
22 12PZ 0.14088 0.14089 0.00000 0.14089
|
|
23 13PX 0.00464 0.00232 0.00232 0.00000
|
|
24 13PY 0.00464 0.00232 0.00232 0.00000
|
|
25 13PZ -0.00007 -0.00007 0.00000 -0.00007
|
|
26 14D 0 0.00005 0.00002 0.00002 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00001 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00002 0.00001 0.00001 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00022 0.00022 0.00000 0.00022
|
|
47 18F+1 0.00006 0.00003 0.00003 0.00000
|
|
48 18F-1 0.00006 0.00003 0.00003 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00011 0.00011 0.00000 0.00011
|
|
54 19F+1 0.00003 0.00001 0.00001 0.00000
|
|
55 19F-1 0.00003 0.00001 0.00001 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00008 0.00008 0.00000 0.00008
|
|
61 20F+1 0.00003 0.00001 0.00001 0.00000
|
|
62 20F-1 0.00003 0.00001 0.00001 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Cl 17.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Cl 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.6537
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.1254 YY= -13.1254 ZZ= -10.9444
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7270 YY= -0.7270 ZZ= 1.4540
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.4251 YYYY= -15.4251 ZZZZ= -10.9199 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.1417 XXZZ= -4.3918 YYZZ= -4.3918
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.094344365273D+03 KE= 4.594804935305D+02
|
|
Symmetry AG KE= 3.240812652561D+02
|
|
Symmetry B1G KE=-2.537618720147D-54
|
|
Symmetry B2G KE= 4.097374579216D-37
|
|
Symmetry B3G KE= 4.097374579215D-37
|
|
Symmetry AU KE= 2.371757945392D-36
|
|
Symmetry B1U KE= 4.359494634159D+01
|
|
Symmetry B2U KE= 4.590214096640D+01
|
|
Symmetry B3U KE= 4.590214096640D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -104.889706 137.136938
|
|
2 (A1G)--O -10.612808 21.797946
|
|
3 (T1U)--O -8.097426 20.669898
|
|
4 (T1U)--O -8.073921 20.669898
|
|
5 (T1U)--O -8.073921 20.601947
|
|
6 (A1G)--O -1.131755 3.105748
|
|
7 O -0.569570 2.281172
|
|
8 O -0.506735 2.281172
|
|
9 O -0.506735 2.391053
|
|
10 V 0.090841 0.165819
|
|
11 V 0.097005 0.181523
|
|
12 V 0.097005 0.181523
|
|
13 V 0.099644 0.321889
|
|
14 V 0.248006 0.358557
|
|
15 V 0.252879 0.356990
|
|
16 V 0.252879 0.356990
|
|
17 V 0.264955 0.354580
|
|
18 V 0.264955 0.354580
|
|
19 V 0.446947 1.103018
|
|
20 V 0.469893 1.166337
|
|
21 V 0.469893 1.166337
|
|
22 V 0.621511 1.661414
|
|
23 V 0.628207 1.347017
|
|
24 V 0.636038 1.330272
|
|
25 V 0.636038 1.330272
|
|
26 V 0.666928 1.329466
|
|
27 V 0.666928 1.329466
|
|
28 V 0.793186 0.863750
|
|
29 V 0.795739 0.863759
|
|
30 V 0.795739 0.863759
|
|
31 (A2U)--V 0.803493 0.863527
|
|
32 V 0.803493 0.863527
|
|
33 V 0.816280 0.862984
|
|
34 V 0.816280 0.862984
|
|
35 V 1.687656 3.024884
|
|
36 V 1.699891 3.027212
|
|
37 V 1.699891 3.027212
|
|
38 V 1.700288 4.450995
|
|
39 V 1.735599 3.030555
|
|
40 V 1.735599 3.030555
|
|
41 V 1.745597 4.464914
|
|
42 V 1.745597 4.464914
|
|
43 V 1.821838 1.944153
|
|
44 V 1.824075 1.944020
|
|
45 V 1.824075 1.944020
|
|
46 V 1.830778 1.943353
|
|
47 V 1.830778 1.943353
|
|
48 V 1.841909 1.940907
|
|
49 V 1.841909 1.940907
|
|
50 V 1.857829 1.940697
|
|
51 V 1.857829 1.940697
|
|
52 V 1.994535 2.404480
|
|
53 V 1.999976 2.405397
|
|
54 V 1.999976 2.405397
|
|
55 V 2.016429 2.404493
|
|
56 (A2U)--V 2.016429 2.404493
|
|
57 V 2.043532 2.404057
|
|
58 V 2.043532 2.404057
|
|
59 V 2.608860 8.601943
|
|
60 V 4.232768 7.106561
|
|
61 V 4.244521 7.106523
|
|
62 V 4.244521 7.106523
|
|
63 V 4.280599 7.107237
|
|
64 V 4.280599 7.107237
|
|
65 V 4.619619 6.186541
|
|
66 V 4.626288 6.186533
|
|
67 V 4.626288 6.186533
|
|
68 V 4.639401 5.408594
|
|
69 V 4.643283 5.408538
|
|
70 V 4.643283 5.408538
|
|
71 V 4.646277 6.186876
|
|
72 (A2U)--V 4.646277 6.186876
|
|
73 V 4.654940 5.408365
|
|
74 V 4.654940 5.408365
|
|
75 V 4.674410 5.408115
|
|
76 V 4.674410 5.408115
|
|
77 V 4.679229 6.187855
|
|
78 V 4.679229 6.187855
|
|
79 V 4.701833 5.408325
|
|
80 V 4.701833 5.408325
|
|
81 (T1U)--V 6.009223 13.423689
|
|
82 (T1U)--V 6.057774 13.371757
|
|
83 (T1U)--V 6.057774 13.371757
|
|
84 (A1G)--V 22.571600 37.412049
|
|
Total kinetic energy from orbitals= 4.618715461650D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.790398 -2.790398 5.580796
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.7904 -146.043 -52.112 -48.715 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -2.7904 -146.043 -52.112 -48.715 0.0000 1.0000 0.0000
|
|
Bcc 5.5808 292.086 104.223 97.429 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 15:29:04 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\Cl1(2)\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfpr
|
|
int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832922\MP2=-459.728
|
|
8182\MP3=-459.7474773\PUHF=-459.4832922\PMP2-0=-459.7288182\MP4SDQ=-45
|
|
9.7474302\CCSD=-459.746992\CCSD(T)=-459.7555267\RMSD=2.556e-09\PG=OH [
|
|
O(Cl1)]\\@
|
|
|
|
|
|
In the beginning there was nothing, which exploded.
|
|
Job cpu time: 0 days 0 hours 10 minutes 8.1 seconds.
|
|
File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:29:04 2019.
|