5144 lines
339 KiB
Plaintext
5144 lines
339 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=HCl.inp
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Output=HCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48328.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48329.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 30 11:32:58 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 = 1
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Cl
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H 1 R
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Variables:
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R 1.28367
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 1
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AtmWgt= 34.9688527 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 0.0000000
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NMagM= 0.8218740 2.7928460
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AtZNuc= 17.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 11:32:59 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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2 1 0 0.000000 0.000000 1.283673
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---------------------------------------------------------------------
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Stoichiometry ClH
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Framework group C*V[C*(HCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.071315
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2 1 0 0.000000 0.000000 -1.212358
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
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Leave Link 202 at Sat Mar 30 11:32:59 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-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 79 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 0.134766159317
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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 0.134766159317
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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 0.134766159317
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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 0.134766159317
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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 0.134766159317
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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 0.134766159317
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0.1431000000D+00 0.1000000000D+01
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Atom Cl1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.134766159317
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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 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.134766159317
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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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.134766159317
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0.7207000000D+00 0.1000000000D+01
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Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.134766159317
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0.2839000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.134766159317
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0.1060000000D+00 0.1000000000D+01
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Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.134766159317
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0.2540000000D+00 0.1000000000D+01
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Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.134766159317
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0.6280000000D+00 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.134766159317
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0.1551000000D+01 0.1000000000D+01
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Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.134766159317
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0.4230000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.134766159317
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0.1089000000D+01 0.1000000000D+01
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Atom Cl1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.134766159317
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0.8270000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 0.000000000000 0.000000000000 -2.291024708397
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 19 S 1 bf 61 - 61 0.000000000000 0.000000000000 -2.291024708397
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 0.000000000000 0.000000000000 -2.291024708397
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.291024708397
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -2.291024708397
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -2.291024708397
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -2.291024708397
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -2.291024708397
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -2.291024708397
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 27 F 1 bf 83 - 89 0.000000000000 0.000000000000 -2.291024708397
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0.1397000000D+01 0.1000000000D+01
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There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 25 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 25 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 37 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 21 symmetry adapted basis functions of B1 symmetry.
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There are 21 symmetry adapted basis functions of B2 symmetry.
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89 basis functions, 168 primitive gaussians, 109 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 7.0080237444 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 11:32:59 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= 89 RedAO= T EigKep= 1.13D-03 NBF= 37 10 21 21
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NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 21 21
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Leave Link 302 at Sat Mar 30 11:32:59 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 11:32:59 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
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|
ExpMin= 8.99D-02 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -459.672429311347
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
|
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Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
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Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
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(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG)
|
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(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
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(PI) (PI) (SG) (SG) (PHI) (PHI) (?A) (?A) (DLTA)
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(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PI)
|
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(PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
|
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
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(SG) (SG)
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The electronic state of the initial guess is 1-SG.
|
||
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Leave Link 401 at Sat Mar 30 11:32:59 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
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Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12652822.
|
||
|
IVT= 55714 IEndB= 55714 NGot= 33554432 MDV= 29389130
|
||
|
LenX= 29389130 LenY= 29376808
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -460.088382755206
|
||
|
DIIS: error= 6.35D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -460.088382755206 IErMin= 1 ErrMin= 6.35D-02
|
||
|
ErrMax= 6.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 1.69D-01
|
||
|
IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.590 Goal= None Shift= 0.000
|
||
|
GapD= 0.590 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=9.94D-04 MaxDP=2.55D-02 OVMax= 2.27D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -460.110672720614 Delta-E= -0.022289965408 Rises=F Damp=F
|
||
|
DIIS: error= 2.16D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -460.110672720614 IErMin= 2 ErrMin= 2.16D-03
|
||
|
ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 1.69D-01
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02
|
||
|
Coeff-Com: 0.104D-02 0.999D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.102D-02 0.999D+00
|
||
|
Gap= 0.583 Goal= None Shift= 0.000
|
||
|
RMSDP=2.13D-04 MaxDP=7.20D-03 DE=-2.23D-02 OVMax= 6.35D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -460.111023192453 Delta-E= -0.000350471839 Rises=F Damp=F
|
||
|
DIIS: error= 8.27D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -460.111023192453 IErMin= 3 ErrMin= 8.27D-04
|
||
|
ErrMax= 8.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 4.26D-04
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03
|
||
|
Coeff-Com: -0.273D-02-0.913D-01 0.109D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.271D-02-0.905D-01 0.109D+01
|
||
|
Gap= 0.580 Goal= None Shift= 0.000
|
||
|
RMSDP=6.05D-05 MaxDP=1.60D-03 DE=-3.50D-04 OVMax= 3.21D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -460.111060055212 Delta-E= -0.000036862758 Rises=F Damp=F
|
||
|
DIIS: error= 2.84D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -460.111060055212 IErMin= 4 ErrMin= 2.84D-04
|
||
|
ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.01D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
|
||
|
Coeff-Com: -0.800D-03-0.176D-01 0.327D-01 0.986D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.798D-03-0.175D-01 0.326D-01 0.986D+00
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=1.74D-05 MaxDP=3.70D-04 DE=-3.69D-05 OVMax= 7.99D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -460.111064956459 Delta-E= -0.000004901247 Rises=F Damp=F
|
||
|
DIIS: error= 1.16D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -460.111064956459 IErMin= 5 ErrMin= 1.16D-04
|
||
|
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 2.45D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
|
||
|
Coeff-Com: 0.706D-03 0.405D-02-0.145D+00-0.723D-01 0.121D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.705D-03 0.405D-02-0.145D+00-0.722D-01 0.121D+01
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-05 MaxDP=3.29D-04 DE=-4.90D-06 OVMax= 7.25D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -460.111065961982 Delta-E= -0.000001005523 Rises=F Damp=F
|
||
|
DIIS: error= 1.71D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -460.111065961982 IErMin= 6 ErrMin= 1.71D-05
|
||
|
ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 3.58D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.137D-03-0.614D-03 0.345D-01-0.332D-01-0.235D+00 0.123D+01
|
||
|
Coeff: -0.137D-03-0.614D-03 0.345D-01-0.332D-01-0.235D+00 0.123D+01
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=1.90D-06 MaxDP=4.11D-05 DE=-1.01D-06 OVMax= 7.71D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -460.111065982248 Delta-E= -0.000000020266 Rises=F Damp=F
|
||
|
DIIS: error= 2.77D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -460.111065982248 IErMin= 7 ErrMin= 2.77D-06
|
||
|
ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.71D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.355D-04-0.183D-03 0.724D-02-0.223D-02-0.554D-01 0.701D-01
|
||
|
Coeff-Com: 0.980D+00
|
||
|
Coeff: -0.355D-04-0.183D-03 0.724D-02-0.223D-02-0.554D-01 0.701D-01
|
||
|
Coeff: 0.980D+00
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=3.03D-07 MaxDP=6.76D-06 DE=-2.03D-08 OVMax= 1.35D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -460.111065982654 Delta-E= -0.000000000405 Rises=F Damp=F
|
||
|
DIIS: error= 4.34D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -460.111065982654 IErMin= 8 ErrMin= 4.34D-07
|
||
|
ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-12 BMatP= 2.19D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.455D-05 0.163D-04-0.114D-02 0.135D-02 0.796D-02-0.499D-01
|
||
|
Coeff-Com: 0.477D-01 0.994D+00
|
||
|
Coeff: 0.455D-05 0.163D-04-0.114D-02 0.135D-02 0.796D-02-0.499D-01
|
||
|
Coeff: 0.477D-01 0.994D+00
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=3.15D-08 MaxDP=1.25D-06 DE=-4.05D-10 OVMax= 1.06D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -460.111065982660 Delta-E= -0.000000000007 Rises=F Damp=F
|
||
|
DIIS: error= 4.52D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -460.111065982660 IErMin= 9 ErrMin= 4.52D-08
|
||
|
ErrMax= 4.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-14 BMatP= 7.00D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.663D-06 0.127D-05 0.148D-03-0.174D-03-0.132D-02 0.104D-01
|
||
|
Coeff-Com: -0.182D-01-0.247D+00 0.126D+01
|
||
|
Coeff: -0.663D-06 0.127D-05 0.148D-03-0.174D-03-0.132D-02 0.104D-01
|
||
|
Coeff: -0.182D-01-0.247D+00 0.126D+01
|
||
|
Gap= 0.581 Goal= None Shift= 0.000
|
||
|
RMSDP=6.70D-09 MaxDP=1.99D-07 DE=-6.65D-12 OVMax= 1.91D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -460.111065983 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.67D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.600933446184D+02 PE=-1.109865612698D+03 EE= 1.826531783529D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Sat Mar 30 11:33:01 2019, MaxMem= 33554432 cpu: 1.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 8.99D-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 3.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.43D-04
|
||
|
Largest valence mixing into a core orbital is 3.79D-04
|
||
|
Largest core mixing into a valence orbital is 1.43D-04
|
||
|
Range of M.O.s used for correlation: 6 89
|
||
|
NBasis= 89 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
||
|
NROrb= 84 NOA= 4 NOB= 4 NVA= 80 NVB= 80
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12019873D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12019873D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2100296661D-14
|
||
|
Leave Link 801 at Sat Mar 30 11:33:03 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33092163
|
||
|
LASXX= 289056 LTotXX= 289056 LenRXX= 289056
|
||
|
LTotAB= 302470 MaxLAS= 2014320 LenRXY= 2014320
|
||
|
NonZer= 2128224 LenScr= 3670016 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5973392
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(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= 4 LenV= 33092163
|
||
|
LASXX= 289056 LTotXX= 289056 LenRXX= 2014320
|
||
|
LTotAB= 274092 MaxLAS= 2014320 LenRXY= 274092
|
||
|
NonZer= 2128224 LenScr= 3670016 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5958428
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(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 = 0.9348470022D-02 E2= -0.2474466900D-01
|
||
|
alpha-beta T2 = 0.5659284072D-01 E2= -0.1730956314D+00
|
||
|
beta-beta T2 = 0.9348470022D-02 E2= -0.2474466900D-01
|
||
|
ANorm= 0.1036961803D+01
|
||
|
E2 = -0.2225849694D+00 EUMP2 = -0.46033365095210D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.46011106598D+03 E(PMP2)= -0.46033365095D+03
|
||
|
Leave Link 804 at Sat Mar 30 11:33:10 2019, MaxMem= 33554432 cpu: 6.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 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=12543431.
|
||
|
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= 4005 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= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.26435510D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.6531147D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2164300875
|
||
|
E3= -0.20105594D-01 EROMP3= -0.46035375655D+03
|
||
|
E4(SDQ)= 0.79287112D-03 ROMP4(SDQ)= -0.46035296368D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.21625505 E(Corr)= -460.32732104
|
||
|
NORM(A)= 0.10345751D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.7422172D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2233964600
|
||
|
DE(Corr)= -0.23608773 E(CORR)= -460.34715372 Delta=-1.98D-02
|
||
|
NORM(A)= 0.10370405D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.2620793D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2358096108
|
||
|
DE(Corr)= -0.23756883 E(CORR)= -460.34863481 Delta=-1.48D-03
|
||
|
NORM(A)= 0.10421486D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.2170997D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2401223509
|
||
|
DE(Corr)= -0.24016372 E(CORR)= -460.35122970 Delta=-2.59D-03
|
||
|
NORM(A)= 0.10442544D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 9.7391293D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2411947361
|
||
|
DE(Corr)= -0.24120600 E(CORR)= -460.35227198 Delta=-1.04D-03
|
||
|
NORM(A)= 0.10447977D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.2261570D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2415052934
|
||
|
DE(Corr)= -0.24143679 E(CORR)= -460.35250277 Delta=-2.31D-04
|
||
|
NORM(A)= 0.10449500D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1857013D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2415029457
|
||
|
DE(Corr)= -0.24150382 E(CORR)= -460.35256981 Delta=-6.70D-05
|
||
|
NORM(A)= 0.10449495D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.2507234D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2415036325
|
||
|
DE(Corr)= -0.24150358 E(CORR)= -460.35256957 Delta= 2.39D-07
|
||
|
NORM(A)= 0.10449496D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 8.0753806D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2415035482
|
||
|
DE(Corr)= -0.24150355 E(CORR)= -460.35256953 Delta= 3.72D-08
|
||
|
NORM(A)= 0.10449497D+01
|
||
|
CI/CC converged in 9 iterations to DelEn= 3.72D-08 Conv= 1.00D-07 ErrA1= 8.08D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.56D-02
|
||
|
Time for triples= 135.06 seconds.
|
||
|
T4(CCSD)= -0.96080176D-02
|
||
|
T5(CCSD)= 0.69728506D-04
|
||
|
CCSD(T)= -0.46036210782D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sat Mar 30 11:44:00 2019, MaxMem= 33554432 cpu: 141.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
|
||
|
(SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(PI) (PI) (SG) (SG) (PHI) (PHI) (?A) (?A) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
||
|
(PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -104.84832 -10.57391 -8.04120 -8.03927 -8.03927
|
||
|
Alpha occ. eigenvalues -- -1.11495 -0.62326 -0.47639 -0.47639
|
||
|
Alpha virt. eigenvalues -- 0.10464 0.26450 0.35117 0.35117 0.35442
|
||
|
Alpha virt. eigenvalues -- 0.44882 0.44882 0.51719 0.51719 0.51993
|
||
|
Alpha virt. eigenvalues -- 0.74238 0.83490 0.83490 1.09753 1.27792
|
||
|
Alpha virt. eigenvalues -- 1.49756 1.49756 1.50775 1.50775 1.55733
|
||
|
Alpha virt. eigenvalues -- 1.55733 1.55895 1.55895 1.65405 1.65405
|
||
|
Alpha virt. eigenvalues -- 1.66263 1.74078 1.78473 1.78473 2.13714
|
||
|
Alpha virt. eigenvalues -- 2.33124 2.33124 2.46380 2.46380 2.60951
|
||
|
Alpha virt. eigenvalues -- 3.00116 3.00116 3.06125 3.56417 3.90179
|
||
|
Alpha virt. eigenvalues -- 3.90179 3.93904 3.93904 4.06076 4.06076
|
||
|
Alpha virt. eigenvalues -- 4.10635 4.10635 4.10845 4.12936 4.12936
|
||
|
Alpha virt. eigenvalues -- 4.29592 4.29592 4.33716 4.33716 4.36738
|
||
|
Alpha virt. eigenvalues -- 4.36738 4.70672 4.95929 4.95929 4.96192
|
||
|
Alpha virt. eigenvalues -- 5.94378 5.94378 6.09427 6.09427 6.39593
|
||
|
Alpha virt. eigenvalues -- 6.75010 6.75010 7.15773 7.36963 7.36963
|
||
|
Alpha virt. eigenvalues -- 8.05723 8.22304 8.22304 8.57543 8.57543
|
||
|
Alpha virt. eigenvalues -- 8.78789 8.78789 9.37029 11.20956 24.14281
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.84832 -10.57391 -8.04120 -8.03927 -8.03927
|
||
|
1 1 Cl 1S 1.00023 0.28117 -0.00108 0.00000 0.00000
|
||
|
2 2S -0.00495 -0.45139 0.00229 0.00000 0.00000
|
||
|
3 3S -0.00295 0.58095 -0.00253 0.00000 0.00000
|
||
|
4 4S -0.00101 -0.04451 -0.00157 0.00000 0.00000
|
||
|
5 5S 0.00060 0.00920 0.00078 0.00000 0.00000
|
||
|
6 6S 0.00005 -0.00063 0.00032 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.96223
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.96223 0.00000
|
||
|
9 7PZ -0.00006 0.00341 0.96155 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.10985
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.10985 0.00000
|
||
|
12 8PZ 0.00001 0.00098 0.11153 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.01025
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.01025 0.00000
|
||
|
15 9PZ 0.00009 0.00035 0.01046 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
18 10PZ -0.00028 -0.00284 -0.00033 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.00002 -0.00009 -0.00012 0.00000 0.00000
|
||
|
22 12D 0 0.00013 0.00101 0.00028 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00001 0.00099 0.00033 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00001 -0.00095 -0.00072 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00080
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.00080 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00006 -0.00051 -0.00044 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00002 0.00004 0.00047 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00001 0.00013 0.00004 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00002 -0.00007 0.00000 0.00000
|
||
|
61 2S -0.00004 -0.00076 -0.00075 0.00000 0.00000
|
||
|
62 3S -0.00032 -0.00347 -0.00069 0.00000 0.00000
|
||
|
63 4S 0.00001 0.00030 -0.00001 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
65 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
66 5PZ -0.00001 0.00007 -0.00013 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
69 6PZ -0.00002 -0.00073 -0.00032 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
72 7PZ -0.00013 -0.00152 -0.00019 0.00000 0.00000
|
||
|
73 8D 0 0.00000 -0.00003 -0.00011 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00001 -0.00025 0.00004 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00002 0.00001 0.00008 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -1.11495 -0.62326 -0.47639 -0.47639 0.10464
|
||
|
1 1 Cl 1S 0.07990 0.02325 0.00000 0.00000 -0.02232
|
||
|
2 2S -0.14717 -0.04392 0.00000 0.00000 0.03695
|
||
|
3 3S 0.42900 0.13081 0.00000 0.00000 -0.13443
|
||
|
4 4S 0.24432 0.07927 0.00000 0.00000 -0.13050
|
||
|
5 5S 0.62322 0.21195 0.00000 0.00000 0.06214
|
||
|
6 6S 0.25023 0.20043 0.00000 0.00000 -1.85889
|
||
|
7 7PX 0.00000 0.00000 -0.25165 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.25165 0.00000
|
||
|
9 7PZ 0.02958 -0.20810 0.00000 0.00000 -0.08639
|
||
|
10 8PX 0.00000 0.00000 0.02832 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.02832 0.00000
|
||
|
12 8PZ 0.00005 0.01857 0.00000 0.00000 0.01459
|
||
|
13 9PX 0.00000 0.00000 0.37413 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.37413 0.00000
|
||
|
15 9PZ -0.03867 0.30375 0.00000 0.00000 0.10089
|
||
|
16 10PX 0.00000 0.00000 0.49056 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.49056 0.00000
|
||
|
18 10PZ -0.03636 0.33126 0.00000 0.00000 0.51856
|
||
|
19 11PX 0.00000 0.00000 0.24460 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.24460 0.00000
|
||
|
21 11PZ -0.00277 0.10765 0.00000 0.00000 1.07810
|
||
|
22 12D 0 0.00542 -0.02443 0.00000 0.00000 -0.23830
|
||
|
23 12D+1 0.00000 0.00000 -0.00918 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.00918 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.01514 -0.03038 0.00000 0.00000 0.02823
|
||
|
28 13D+1 0.00000 0.00000 -0.00415 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.00415 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00685 -0.02517 0.00000 0.00000 0.01202
|
||
|
33 14D+1 0.00000 0.00000 -0.00367 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.00367 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00479 0.00454 0.00000 0.00000 0.05485
|
||
|
38 15F+1 0.00000 0.00000 0.00506 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00506 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00343 0.00654 0.00000 0.00000 -0.00757
|
||
|
45 16F+1 0.00000 0.00000 0.00221 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00221 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00128 -0.00063 0.00000 0.00000 -0.00372
|
||
|
52 17G+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.03140 -0.05744 0.00000 0.00000 0.01500
|
||
|
61 2S 0.08359 -0.15870 0.00000 0.00000 0.09418
|
||
|
62 3S 0.07547 -0.26332 0.00000 0.00000 0.61702
|
||
|
63 4S 0.00578 -0.04811 0.00000 0.00000 2.13787
|
||
|
64 5PX 0.00000 0.00000 0.00253 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00253 0.00000
|
||
|
66 5PZ 0.00412 -0.00329 0.00000 0.00000 0.00160
|
||
|
67 6PX 0.00000 0.00000 0.00791 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00791 0.00000
|
||
|
69 6PZ 0.01207 -0.02217 0.00000 0.00000 -0.02718
|
||
|
70 7PX 0.00000 0.00000 0.02206 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.02206 0.00000
|
||
|
72 7PZ 0.00934 -0.02827 0.00000 0.00000 0.38677
|
||
|
73 8D 0 0.00149 -0.00160 0.00000 0.00000 -0.00384
|
||
|
74 8D+1 0.00000 0.00000 0.00090 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00090 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00156 -0.00662 0.00000 0.00000 0.02829
|
||
|
79 9D+1 0.00000 0.00000 0.00424 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00424 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00020 -0.00040 0.00000 0.00000 -0.00177
|
||
|
84 10F+1 0.00000 0.00000 0.00075 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00075 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.26450 0.35117 0.35117 0.35442 0.44882
|
||
|
1 1 Cl 1S -0.00554 0.00000 0.00000 -0.00706 0.00000
|
||
|
2 2S 0.01662 0.00000 0.00000 0.03247 0.00000
|
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|
3 3S -0.02197 0.00000 0.00000 -0.02129 0.00000
|
||
|
4 4S 0.16833 0.00000 0.00000 0.21530 0.00000
|
||
|
5 5S -0.37865 0.00000 0.00000 -0.69712 0.00000
|
||
|
6 6S -1.00901 0.00000 0.00000 -1.19006 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.11865 0.00000 0.01478
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||
|
8 7PY 0.00000 0.11865 0.00000 0.00000 0.00000
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||
|
9 7PZ -0.03585 0.00000 0.00000 0.14319 0.00000
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||
|
10 8PX 0.00000 0.00000 -0.09352 0.00000 -0.00389
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||
|
11 8PY 0.00000 -0.09352 0.00000 0.00000 0.00000
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||
|
12 8PZ -0.02931 0.00000 0.00000 -0.06598 0.00000
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||
|
13 9PX 0.00000 0.00000 0.06512 0.00000 -0.01262
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|
14 9PY 0.00000 0.06512 0.00000 0.00000 0.00000
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||
|
15 9PZ 0.08849 0.00000 0.00000 -0.09112 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.17428 0.00000 -0.11966
|
||
|
17 10PY 0.00000 -1.17428 0.00000 0.00000 0.00000
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||
|
18 10PZ 0.64570 0.00000 0.00000 -0.28648 0.00000
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||
|
19 11PX 0.00000 0.00000 1.51746 0.00000 -0.19120
|
||
|
20 11PY 0.00000 1.51746 0.00000 0.00000 0.00000
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||
|
21 11PZ 1.17160 0.00000 0.00000 1.90520 0.00000
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|
22 12D 0 -0.22612 0.00000 0.00000 -0.70073 0.00000
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|
23 12D+1 0.00000 0.00000 -0.04491 0.00000 -0.58951
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24 12D-1 0.00000 -0.04491 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.04371 0.00000 0.00000 0.00119 0.00000
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||
|
28 13D+1 0.00000 0.00000 0.02392 0.00000 0.00575
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29 13D-1 0.00000 0.02392 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.08979 0.00000 0.00000 -0.05089 0.00000
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|
33 14D+1 0.00000 0.00000 -0.00623 0.00000 -0.14514
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34 14D-1 0.00000 -0.00623 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.14901 0.00000 0.00000 0.09789 0.00000
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||
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38 15F+1 0.00000 0.00000 0.00339 0.00000 -0.05014
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||
|
39 15F-1 0.00000 0.00339 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 -0.00283 0.00000 0.00000 -0.00847 0.00000
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||
|
45 16F+1 0.00000 0.00000 -0.00599 0.00000 0.01260
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46 16F-1 0.00000 -0.00599 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17G 0 -0.02328 0.00000 0.00000 -0.00303 0.00000
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||
|
52 17G+1 0.00000 0.00000 0.00399 0.00000 0.00220
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53 17G-1 0.00000 0.00399 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
60 2 H 1S 0.05782 0.00000 0.00000 -0.02878 0.00000
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||
|
61 2S 0.04157 0.00000 0.00000 -0.11250 0.00000
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||
|
62 3S 2.44150 0.00000 0.00000 1.01452 0.00000
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||
|
63 4S -0.61947 0.00000 0.00000 1.28933 0.00000
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||
|
64 5PX 0.00000 0.00000 -0.00387 0.00000 0.03406
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||
|
65 5PY 0.00000 -0.00387 0.00000 0.00000 0.00000
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||
|
66 5PZ -0.02868 0.00000 0.00000 0.01232 0.00000
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||
|
67 6PX 0.00000 0.00000 0.02022 0.00000 -0.10060
|
||
|
68 6PY 0.00000 0.02022 0.00000 0.00000 0.00000
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||
|
69 6PZ 0.18113 0.00000 0.00000 -0.03492 0.00000
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||
|
70 7PX 0.00000 0.00000 -0.05192 0.00000 0.59183
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||
|
71 7PY 0.00000 -0.05192 0.00000 0.00000 0.00000
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||
|
72 7PZ 0.44922 0.00000 0.00000 0.87962 0.00000
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||
|
73 8D 0 0.00157 0.00000 0.00000 -0.00768 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.00086 0.00000 0.00067
|
||
|
75 8D-1 0.00000 -0.00086 0.00000 0.00000 0.00000
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||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
78 9D 0 0.11166 0.00000 0.00000 0.07015 0.00000
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||
|
79 9D+1 0.00000 0.00000 0.00950 0.00000 0.02736
|
||
|
80 9D-1 0.00000 0.00950 0.00000 0.00000 0.00000
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||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
83 10F 0 0.01504 0.00000 0.00000 0.00785 0.00000
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||
|
84 10F+1 0.00000 0.00000 0.00316 0.00000 0.01260
|
||
|
85 10F-1 0.00000 0.00316 0.00000 0.00000 0.00000
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||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.44882 0.51719 0.51719 0.51993 0.74238
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.03725 0.00450
|
||
|
2 2S 0.00000 0.00000 0.00000 0.10354 -0.01044
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.19220 0.02786
|
||
|
4 4S 0.00000 0.00000 0.00000 0.04610 0.01189
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||
|
5 5S 0.00000 0.00000 0.00000 -2.00583 0.71413
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||
|
6 6S 0.00000 0.00000 0.00000 7.15995 -2.37088
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||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
8 7PY 0.01478 0.00000 0.00000 0.00000 0.00000
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||
|
9 7PZ 0.00000 0.00000 0.00000 -0.05723 -0.02324
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||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 8PY -0.00389 0.00000 0.00000 0.00000 0.00000
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||
|
12 8PZ 0.00000 0.00000 0.00000 -0.02547 0.02060
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
14 9PY -0.01262 0.00000 0.00000 0.00000 0.00000
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||
|
15 9PZ 0.00000 0.00000 0.00000 0.37839 -0.12190
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||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
17 10PY -0.11966 0.00000 0.00000 0.00000 0.00000
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||
|
18 10PZ 0.00000 0.00000 0.00000 -2.61312 1.00170
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
20 11PY -0.19120 0.00000 0.00000 0.00000 0.00000
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||
|
21 11PZ 0.00000 0.00000 0.00000 -2.12963 1.21423
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||
|
22 12D 0 0.00000 0.00000 0.00000 1.50475 -1.75513
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||
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
24 12D-1 -0.58951 0.00000 0.00000 0.00000 0.00000
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||
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25 12D+2 0.00000 0.96898 0.00000 0.00000 0.00000
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||
|
26 12D-2 0.00000 0.00000 0.96898 0.00000 0.00000
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||
|
27 13D 0 0.00000 0.00000 0.00000 0.17485 -0.02663
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||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
29 13D-1 0.00575 0.00000 0.00000 0.00000 0.00000
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||
|
30 13D+2 0.00000 -0.04475 0.00000 0.00000 0.00000
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||
|
31 13D-2 0.00000 0.00000 -0.04475 0.00000 0.00000
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||
|
32 14D 0 0.00000 0.00000 0.00000 -0.04733 -0.14644
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||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
34 14D-1 -0.14514 0.00000 0.00000 0.00000 0.00000
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||
|
35 14D+2 0.00000 0.17909 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.17909 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 -0.42334 0.24478
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||
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
39 15F-1 -0.05014 0.00000 0.00000 0.00000 0.00000
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||
|
40 15F+2 0.00000 -0.01343 0.00000 0.00000 0.00000
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||
|
41 15F-2 0.00000 0.00000 -0.01343 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F 0 0.00000 0.00000 0.00000 0.01480 -0.01944
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||
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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46 16F-1 0.01260 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00085 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00085 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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51 17G 0 0.00000 0.00000 0.00000 0.05693 -0.05515
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||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 17G-1 0.00220 0.00000 0.00000 0.00000 0.00000
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||
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54 17G+2 0.00000 0.00417 0.00000 0.00000 0.00000
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||
|
55 17G-2 0.00000 0.00000 0.00417 0.00000 0.00000
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||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.03782 0.00805
|
||
|
61 2S 0.00000 0.00000 0.00000 0.02367 -0.03839
|
||
|
62 3S 0.00000 0.00000 0.00000 -4.22107 3.41230
|
||
|
63 4S 0.00000 0.00000 0.00000 -2.63572 -0.23418
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.03406 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.01701 -0.05685
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.10060 0.00000 0.00000 0.00000 0.00000
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||
|
69 6PZ 0.00000 0.00000 0.00000 -0.20474 0.28927
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
71 7PY 0.59183 0.00000 0.00000 0.00000 0.00000
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||
|
72 7PZ 0.00000 0.00000 0.00000 -2.39515 -0.01064
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.01240 0.00511
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00067 0.00000 0.00000 0.00000 0.00000
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||
|
76 8D+2 0.00000 -0.00024 0.00000 0.00000 0.00000
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||
|
77 8D-2 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 -0.25485 0.02725
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
80 9D-1 0.02736 0.00000 0.00000 0.00000 0.00000
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||
|
81 9D+2 0.00000 0.00504 0.00000 0.00000 0.00000
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||
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82 9D-2 0.00000 0.00000 0.00504 0.00000 0.00000
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||
|
83 10F 0 0.00000 0.00000 0.00000 -0.00574 -0.01037
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
85 10F-1 0.01260 0.00000 0.00000 0.00000 0.00000
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||
|
86 10F+2 0.00000 -0.00130 0.00000 0.00000 0.00000
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||
|
87 10F-2 0.00000 0.00000 -0.00130 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.83490 0.83490 1.09753 1.27792 1.49756
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.00920 -0.00005 0.00000
|
||
|
2 2S 0.00000 0.00000 0.07050 0.02234 0.00000
|
||
|
3 3S 0.00000 0.00000 0.01260 0.04087 0.00000
|
||
|
4 4S 0.00000 0.00000 1.21350 1.00734 0.00000
|
||
|
5 5S 0.00000 0.00000 -3.06273 -2.72181 0.00000
|
||
|
6 6S 0.00000 0.00000 -8.48496 -3.04678 0.00000
|
||
|
7 7PX 0.00000 0.02131 0.00000 0.00000 0.00369
|
||
|
8 7PY 0.02131 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.15025 -0.05555 0.00000
|
||
|
10 8PX 0.00000 -0.01304 0.00000 0.00000 0.01368
|
||
|
11 8PY -0.01304 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.02166 -0.14055 0.00000
|
||
|
13 9PX 0.00000 0.02374 0.00000 0.00000 -0.06880
|
||
|
14 9PY 0.02374 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -0.04430 0.31289 0.00000
|
||
|
16 10PX 0.00000 -0.41982 0.00000 0.00000 0.17166
|
||
|
17 10PY -0.41982 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 6.94974 3.40156 0.00000
|
||
|
19 11PX 0.00000 -0.51354 0.00000 0.00000 -0.06098
|
||
|
20 11PY -0.51354 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 2.42157 0.93051 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -3.74134 -0.96063 0.00000
|
||
|
23 12D+1 0.00000 1.30106 0.00000 0.00000 -0.97115
|
||
|
24 12D-1 1.30106 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
27 13D 0 0.00000 0.00000 -0.37467 -1.08961 0.00000
|
||
|
28 13D+1 0.00000 -0.01582 0.00000 0.00000 1.02989
|
||
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29 13D-1 -0.01582 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.03457 0.07630 0.00000
|
||
|
33 14D+1 0.00000 0.11579 0.00000 0.00000 0.13468
|
||
|
34 14D-1 0.11579 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
37 15F 0 0.00000 0.00000 0.61426 0.81393 0.00000
|
||
|
38 15F+1 0.00000 -0.16901 0.00000 0.00000 -0.35121
|
||
|
39 15F-1 -0.16901 0.00000 0.00000 0.00000 0.00000
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||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.02399 0.07849 0.00000
|
||
|
45 16F+1 0.00000 0.02433 0.00000 0.00000 0.02251
|
||
|
46 16F-1 0.02433 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.08185 -0.09806 0.00000
|
||
|
52 17G+1 0.00000 0.04470 0.00000 0.00000 -0.01905
|
||
|
53 17G-1 0.04470 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.02446 -0.05406 0.00000
|
||
|
61 2S 0.00000 0.00000 -0.06371 -1.16186 0.00000
|
||
|
62 3S 0.00000 0.00000 11.00630 7.05123 0.00000
|
||
|
63 4S 0.00000 0.00000 2.10223 -0.14947 0.00000
|
||
|
64 5PX 0.00000 0.05719 0.00000 0.00000 0.04001
|
||
|
65 5PY 0.05719 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 -0.02329 -0.11365 0.00000
|
||
|
67 6PX 0.00000 -0.24122 0.00000 0.00000 -0.27166
|
||
|
68 6PY -0.24122 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.19227 0.57791 0.00000
|
||
|
70 7PX 0.00000 1.85812 0.00000 0.00000 0.05558
|
||
|
71 7PY 1.85812 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 6.40779 2.90106 0.00000
|
||
|
73 8D 0 0.00000 0.00000 -0.04038 -0.01764 0.00000
|
||
|
74 8D+1 0.00000 -0.01733 0.00000 0.00000 0.01603
|
||
|
75 8D-1 -0.01733 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.65450 0.62261 0.00000
|
||
|
79 9D+1 0.00000 0.15535 0.00000 0.00000 -0.13533
|
||
|
80 9D-1 0.15535 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.05411 0.09376 0.00000
|
||
|
84 10F+1 0.00000 0.02210 0.00000 0.00000 0.01491
|
||
|
85 10F-1 0.02210 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.49756 1.50775 1.50775 1.55733 1.55733
|
||
|
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
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||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00369 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.01368 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.06880 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.17166 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.06098 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 -0.97115 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.08064 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.08064 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 1.02989 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.02898 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.02898 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.13468 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00578 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00578 0.00000 0.00000
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||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 -0.35121 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.96440 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.96440 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 1.06158 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 1.06158
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.02251 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.09484 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 -0.09484 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.10609 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.10609
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 -0.01905 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 -0.00064 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.00064 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.00427 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.00427
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.04001 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.27166 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.05558 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.01603 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.03296 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.03296 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.13533 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 -0.21124 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.21124 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.01491 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.01916 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.01916 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00284 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00284
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.55895 1.55895 1.65405 1.65405 1.66263
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00664
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02940
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.09426
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.68509
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.85193
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -3.20462
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.39410 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.39410 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00898
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.24349 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.24349 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.01333
|
||
|
13 9PX 0.00000 0.00000 0.00000 -2.15187 0.00000
|
||
|
14 9PY 0.00000 0.00000 -2.15187 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.33127
|
||
|
16 10PX 0.00000 0.00000 0.00000 2.45559 0.00000
|
||
|
17 10PY 0.00000 0.00000 2.45559 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.75067
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.91509 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.91509 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 1.23471
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -2.70694
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.07526 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.07526 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -1.02831 0.00000 0.00000 0.00000
|
||
|
26 12D-2 -1.02831 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.83045
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.15713 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.15713 0.00000 0.00000
|
||
|
30 13D+2 0.00000 1.23091 0.00000 0.00000 0.00000
|
||
|
31 13D-2 1.23091 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.25840
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.00225 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.00225 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.16308 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.16308 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.84480
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.12547 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.12547 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.02563 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.02563 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.03164
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.01393 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.01393 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.00814 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.00814 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.13276
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.01967 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.01967 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00031 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00031 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.06775
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.21102
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 5.32650
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.08336
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 -0.08764
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.01000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.01000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.81141
|
||
|
70 7PX 0.00000 0.00000 0.00000 -0.06149 0.00000
|
||
|
71 7PY 0.00000 0.00000 -0.06149 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 1.15774
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.02068
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00376 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00376 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00045 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00045 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.11241
|
||
|
79 9D+1 0.00000 0.00000 0.00000 -0.07077 0.00000
|
||
|
80 9D-1 0.00000 0.00000 -0.07077 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.01244 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.01244 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02368
|
||
|
84 10F+1 0.00000 0.00000 0.00000 -0.01748 0.00000
|
||
|
85 10F-1 0.00000 0.00000 -0.01748 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00994 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00994 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.74078 1.78473 1.78473 2.13714 2.33124
|
||
|
1 1 Cl 1S -0.02131 0.00000 0.00000 0.07422 0.00000
|
||
|
2 2S 0.04435 0.00000 0.00000 -0.05713 0.00000
|
||
|
3 3S -0.12735 0.00000 0.00000 0.60571 0.00000
|
||
|
4 4S 0.50886 0.00000 0.00000 1.42669 0.00000
|
||
|
5 5S -2.07695 0.00000 0.00000 -1.36064 0.00000
|
||
|
6 6S -3.78358 0.00000 0.00000 5.62542 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.07230 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.07230 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.30212 0.00000 0.00000 -0.15807 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.04793 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.04793 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.15866 0.00000 0.00000 -0.18746 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.49286 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.49286 0.00000 0.00000 0.00000
|
||
|
15 9PZ -1.93294 0.00000 0.00000 1.55582 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.98884 0.00000 0.00000
|
||
|
17 10PY 0.00000 -0.98884 0.00000 0.00000 0.00000
|
||
|
18 10PZ 6.21573 0.00000 0.00000 -5.09866 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.18049 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.18049 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.12210 0.00000 0.00000 -1.07689 0.00000
|
||
|
22 12D 0 -1.74676 0.00000 0.00000 2.60322 0.00000
|
||
|
23 12D+1 0.00000 0.00000 1.41320 0.00000 0.00000
|
||
|
24 12D-1 0.00000 1.41320 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.28118
|
||
|
27 13D 0 -0.59091 0.00000 0.00000 0.16732 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.51532 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -0.51532 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.03298
|
||
|
32 14D 0 0.11587 0.00000 0.00000 -0.00960 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.11300 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.11300 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.01777
|
||
|
37 15F 0 0.00890 0.00000 0.00000 -1.62790 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -1.38693 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -1.38693 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.64055
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.09923 0.00000 0.00000 0.11702 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.08726 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.08726 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.04250
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.12275 0.00000 0.00000 0.07001 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.08900 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.08900 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.05321
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.03602 0.00000 0.00000 0.02674 0.00000
|
||
|
61 2S -0.64402 0.00000 0.00000 -1.56628 0.00000
|
||
|
62 3S 7.02223 0.00000 0.00000 -4.99940 0.00000
|
||
|
63 4S 0.11856 0.00000 0.00000 -1.19861 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.00186 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.00186 0.00000 0.00000 0.00000
|
||
|
66 5PZ -0.09763 0.00000 0.00000 0.02512 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.06171 0.00000 0.00000
|
||
|
68 6PY 0.00000 -0.06171 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.67805 0.00000 0.00000 -0.43540 0.00000
|
||
|
70 7PX 0.00000 0.00000 1.51222 0.00000 0.00000
|
||
|
71 7PY 0.00000 1.51222 0.00000 0.00000 0.00000
|
||
|
72 7PZ 3.10881 0.00000 0.00000 -2.38643 0.00000
|
||
|
73 8D 0 -0.00745 0.00000 0.00000 0.00479 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.01887 0.00000 0.00000
|
||
|
75 8D-1 0.00000 -0.01887 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 -0.14176
|
||
|
78 9D 0 0.48132 0.00000 0.00000 -0.27606 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.36472 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.36472 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 1.17057
|
||
|
83 10F 0 0.03252 0.00000 0.00000 0.04819 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.06477 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.06477 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00367
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.33124 2.46380 2.46380 2.60951 3.00116
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.08803 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.02835 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.80865 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 3.67168 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -6.24640 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 -3.86161 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.02024 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.02024 0.00000 0.00000 0.01581
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.07825 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.03255 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.03255 0.00000 0.00000 -0.03856
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.15542 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.14115 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.14115 0.00000 0.00000 0.21243
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.19360 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.15485 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.15485 0.00000 0.00000 -1.39876
|
||
|
18 10PZ 0.00000 0.00000 0.00000 5.54776 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.27555 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.27555 0.00000 0.00000 -0.06919
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.93093 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -2.06083 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.39932 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -0.39932 0.00000 0.00000 1.15833
|
||
|
25 12D+2 -0.28118 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -0.55196 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.07051 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -0.07051 0.00000 0.00000 0.47602
|
||
|
30 13D+2 0.03298 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.17572 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.14131 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.14131 0.00000 0.00000 0.14930
|
||
|
35 14D+2 -0.01777 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.38934 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.13304 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.13304 0.00000 0.00000 -1.28537
|
||
|
40 15F+2 0.64055 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.20376 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.07943 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.07943 0.00000 0.00000 0.13103
|
||
|
47 16F+2 -0.04250 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.02858 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.15565 0.00000 0.00000
|
||
|
53 17G-1 0.00000 -0.15565 0.00000 0.00000 0.03443
|
||
|
54 17G+2 0.05321 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 -0.03724 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 -0.29421 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 7.90678 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.90109 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.19003 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.19003 0.00000 0.00000 -0.05764
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.02047 0.00000
|
||
|
67 6PX 0.00000 0.00000 1.53512 0.00000 0.00000
|
||
|
68 6PY 0.00000 1.53512 0.00000 0.00000 0.49134
|
||
|
69 6PZ 0.00000 0.00000 0.00000 -0.56512 0.00000
|
||
|
70 7PX 0.00000 0.00000 -1.38701 0.00000 0.00000
|
||
|
71 7PY 0.00000 -1.38701 0.00000 0.00000 1.55373
|
||
|
72 7PZ 0.00000 0.00000 0.00000 5.18828 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 -0.09815 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.06325 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.06325 0.00000 0.00000 -0.16231
|
||
|
76 8D+2 -0.14176 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 1.47838 0.00000
|
||
|
79 9D+1 0.00000 0.00000 -0.57236 0.00000 0.00000
|
||
|
80 9D-1 0.00000 -0.57236 0.00000 0.00000 1.87783
|
||
|
81 9D+2 1.17057 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.12034 0.00000
|
||
|
84 10F+1 0.00000 0.00000 -0.04007 0.00000 0.00000
|
||
|
85 10F-1 0.00000 -0.04007 0.00000 0.00000 0.01910
|
||
|
86 10F+2 -0.00367 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.00116 3.06125 3.56417 3.90179 3.90179
|
||
|
1 1 Cl 1S 0.00000 0.10981 0.04855 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.01714 0.03278 0.00000 0.00000
|
||
|
3 3S 0.00000 1.03658 0.55420 0.00000 0.00000
|
||
|
4 4S 0.00000 3.36870 4.29170 0.00000 0.00000
|
||
|
5 5S 0.00000 -2.41133 -8.63156 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.59267 -5.14114 0.00000 0.00000
|
||
|
7 7PX 0.01581 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.17738 -0.16819 0.00000 0.00000
|
||
|
10 8PX -0.03856 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.23887 -0.19996 0.00000 0.00000
|
||
|
13 9PX 0.21243 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -1.86443 0.58327 0.00000 0.00000
|
||
|
16 10PX -1.39876 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 2.51476 8.29688 0.00000 0.00000
|
||
|
19 11PX -0.06919 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.16126 1.19388 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -1.63298 -3.06559 0.00000 0.00000
|
||
|
23 12D+1 1.15833 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.62885 -2.14227 0.00000 0.00000
|
||
|
28 13D+1 0.47602 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.27140 0.18198 0.00000 0.00000
|
||
|
33 14D+1 0.14930 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.90811 1.59516 0.00000 0.00000
|
||
|
38 15F+1 -1.28537 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.02225
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.02225 0.00000
|
||
|
44 16F 0 0.00000 -0.11602 -0.19110 0.00000 0.00000
|
||
|
45 16F+1 0.13103 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01959
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.01959 0.00000
|
||
|
51 17G 0 0.00000 0.14000 -0.15689 0.00000 0.00000
|
||
|
52 17G+1 0.03443 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.98513
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.98513 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00773 0.07907 0.00000 0.00000
|
||
|
61 2S 0.00000 0.96579 0.47691 0.00000 0.00000
|
||
|
62 3S 0.00000 1.67322 12.01987 0.00000 0.00000
|
||
|
63 4S 0.00000 -0.27966 0.32942 0.00000 0.00000
|
||
|
64 5PX -0.05764 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 -0.03200 -0.27627 0.00000 0.00000
|
||
|
67 6PX 0.49134 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.54176 2.61155 0.00000 0.00000
|
||
|
70 7PX 1.55373 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 -0.29050 5.50817 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.11094 -0.08228 0.00000 0.00000
|
||
|
74 8D+1 -0.16231 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 -1.15871 2.25272 0.00000 0.00000
|
||
|
79 9D+1 1.87783 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 -0.02602 0.14424 0.00000 0.00000
|
||
|
84 10F+1 0.01910 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 -0.09356
|
||
|
89 10F-3 0.00000 0.00000 0.00000 -0.09356 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.93904 3.93904 4.06076 4.06076 4.10635
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00790
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00369
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.05407
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.09706
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.02127
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.70322
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.01877 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.01877 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 1.47727
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.21935 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.21935 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -1.27744
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.22373 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.22373 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.19512
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.17449 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.17449 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.50884
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.51280 0.00000
|
||
|
48 16F-2 0.00000 0.00000 -0.51280 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.37086
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.86405 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.86405 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 1.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 1.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.02305
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 -0.05366
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 -0.13233
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.03824
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.05400 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.05400 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 -0.04807
|
||
|
81 9D+2 0.00000 0.00000 0.00000 -0.32665 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.32665 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.07036
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.15105 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.15105 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.10635 4.10845 4.12936 4.12936 4.29592
|
||
|
1 1 Cl 1S 0.00000 0.01221 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00915 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.13311 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.81557 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -1.39249 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -1.77816 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00790 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.00214 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00369 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.06324 0.00000 0.00000 0.00000
|
||
|
13 9PX -0.05407 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -0.20803 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.09706 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 2.03788 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.02127 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.53350 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -1.57291 0.00000 0.00000 0.00000
|
||
|
23 12D+1 -0.70322 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 -0.69696 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 -0.69696 0.00000
|
||
|
27 13D 0 0.00000 1.17905 0.00000 0.00000 0.00000
|
||
|
28 13D+1 1.47727 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 1.72360 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 1.72360 0.00000
|
||
|
32 14D 0 0.00000 -1.22154 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -1.27744 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -1.53586 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -1.53586 0.00000
|
||
|
37 15F 0 0.00000 0.25935 0.00000 0.00000 0.00000
|
||
|
38 15F+1 -0.19512 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -0.01012 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 -0.01012 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.69363
|
||
|
44 16F 0 0.00000 0.26320 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.50884 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.05878 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.05878 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 1.26398
|
||
|
51 17G 0 0.00000 -0.52658 0.00000 0.00000 0.00000
|
||
|
52 17G+1 -0.37086 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 -0.15815 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 -0.15815 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.01140
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00171 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.15435 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 2.96494 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.27322 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.02305 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 -0.04905 0.00000 0.00000 0.00000
|
||
|
67 6PX -0.05366 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.38700 0.00000 0.00000 0.00000
|
||
|
70 7PX -0.13233 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 1.22601 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 -0.07001 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.03824 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00191 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00191 0.00000
|
||
|
78 9D 0 0.00000 0.45809 0.00000 0.00000 0.00000
|
||
|
79 9D+1 -0.04807 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.04364 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.04364 0.00000
|
||
|
83 10F 0 0.00000 -0.12025 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.07036 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.01281 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.01281 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00885
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.29592 4.33716 4.33716 4.36738 4.36738
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.00000 0.00359
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00359 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00176
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00176 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.03647
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.03647 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.25746
|
||
|
17 10PY 0.00000 0.00000 0.00000 -0.25746 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.13231
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.13231 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.67872
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.67872 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.05765 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.05765 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.60968
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.60968 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.03813 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.03813 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.54512
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.54512 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -0.03545 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.03545 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.94842
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.94842 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -0.77279 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.77279 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.69363 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 1.10127
|
||
|
46 16F-1 0.00000 0.00000 0.00000 1.10127 0.00000
|
||
|
47 16F+2 0.00000 0.00000 1.15836 0.00000 0.00000
|
||
|
48 16F-2 0.00000 1.15836 0.00000 0.00000 0.00000
|
||
|
49 16F+3 1.26398 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.40237
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.40237 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.48750 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.48750 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.01140 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 -0.02336
|
||
|
65 5PY 0.00000 0.00000 0.00000 -0.02336 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.13516
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.13516 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.58407
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.58407 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.07301
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.07301 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00908 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00908 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.10639
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.10639 0.00000
|
||
|
81 9D+2 0.00000 0.00000 -0.31640 0.00000 0.00000
|
||
|
82 9D-2 0.00000 -0.31640 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.19256
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.19256 0.00000
|
||
|
86 10F+2 0.00000 0.00000 -0.01989 0.00000 0.00000
|
||
|
87 10F-2 0.00000 -0.01989 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00885 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.70672 4.95929 4.95929 4.96192 5.94378
|
||
|
1 1 Cl 1S 0.00641 0.00000 0.00000 0.03419 0.00000
|
||
|
2 2S -0.01608 0.00000 0.00000 -0.01756 0.00000
|
||
|
3 3S 0.05213 0.00000 0.00000 0.40903 0.00000
|
||
|
4 4S -0.37373 0.00000 0.00000 3.18047 0.00000
|
||
|
5 5S 2.08034 0.00000 0.00000 -5.32488 0.00000
|
||
|
6 6S -0.62009 0.00000 0.00000 -2.68359 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.00381 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.00381 0.00000 0.00000 -0.05803
|
||
|
9 7PZ 0.10194 0.00000 0.00000 -0.06687 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.13905 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.13905 0.00000 0.00000 -2.19088
|
||
|
12 8PZ -0.24201 0.00000 0.00000 0.13558 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.40445 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.40445 0.00000 0.00000 2.78929
|
||
|
15 9PZ -0.52240 0.00000 0.00000 -0.50345 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.31721 0.00000 0.00000
|
||
|
17 10PY 0.00000 -1.31721 0.00000 0.00000 -1.51271
|
||
|
18 10PZ -0.51440 0.00000 0.00000 5.80130 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.03942 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.03942 0.00000 0.00000 0.42760
|
||
|
21 11PZ 0.38595 0.00000 0.00000 0.36926 0.00000
|
||
|
22 12D 0 -0.69386 0.00000 0.00000 -1.93250 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.65800 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.65800 0.00000 0.00000 0.01292
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.89325 0.00000 0.00000 -2.44571 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.32725 0.00000 0.00000
|
||
|
29 13D-1 0.00000 1.32725 0.00000 0.00000 0.09874
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.17404 0.00000 0.00000 1.00013 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.78880 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.78880 0.00000 0.00000 -0.00488
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 1.04927 0.00000 0.00000 1.40895 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -1.19891 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -1.19891 0.00000 0.00000 0.01067
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -1.26229 0.00000 0.00000 0.45304 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.01685 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.01685 0.00000 0.00000 -0.13836
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.48774 0.00000 0.00000 -1.21203 0.00000
|
||
|
52 17G+1 0.00000 0.00000 1.24431 0.00000 0.00000
|
||
|
53 17G-1 0.00000 1.24431 0.00000 0.00000 0.05023
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.14291 0.00000 0.00000 0.19289 0.00000
|
||
|
61 2S 1.03959 0.00000 0.00000 1.90052 0.00000
|
||
|
62 3S -1.38770 0.00000 0.00000 6.14066 0.00000
|
||
|
63 4S 0.26385 0.00000 0.00000 -0.04712 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.08399 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.08399 0.00000 0.00000 0.02246
|
||
|
66 5PZ 0.12053 0.00000 0.00000 -0.39785 0.00000
|
||
|
67 6PX 0.00000 0.00000 1.14186 0.00000 0.00000
|
||
|
68 6PY 0.00000 1.14186 0.00000 0.00000 0.01465
|
||
|
69 6PZ -0.53842 0.00000 0.00000 2.62942 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.94761 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.94761 0.00000 0.00000 0.08263
|
||
|
72 7PZ -1.03813 0.00000 0.00000 2.18912 0.00000
|
||
|
73 8D 0 0.13291 0.00000 0.00000 0.07787 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.12405 0.00000 0.00000
|
||
|
75 8D-1 0.00000 -0.12405 0.00000 0.00000 0.05190
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.92827 0.00000 0.00000 0.80522 0.00000
|
||
|
79 9D+1 0.00000 0.00000 1.41375 0.00000 0.00000
|
||
|
80 9D-1 0.00000 1.41375 0.00000 0.00000 0.04666
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00285 0.00000 0.00000 0.31619 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.03290 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.03290 0.00000 0.00000 0.22875
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.94378 6.09427 6.09427 6.39593 6.75010
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01607 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.04897 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.17105 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.43613 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.69048 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 1.68149 0.00000
|
||
|
7 7PX -0.05803 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.20343 0.00000
|
||
|
10 8PX -2.19088 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -2.40758 0.00000
|
||
|
13 9PX 2.78929 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 4.19931 0.00000
|
||
|
16 10PX -1.51271 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -2.88523 0.00000
|
||
|
19 11PX 0.42760 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00350 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 1.12930 0.00000
|
||
|
23 12D+1 0.01292 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00720
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -0.60650 0.00000
|
||
|
28 13D+1 0.09874 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.26150
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.01955 0.00000
|
||
|
33 14D+1 -0.00488 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.14238
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.58845 0.00000
|
||
|
38 15F+1 0.01067 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.22998
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.09357 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.09357 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.46531 0.00000
|
||
|
45 16F+1 -0.13836 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.13911
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.03616 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.03616 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.03082 0.00000
|
||
|
52 17G+1 0.05023 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.51714
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.20523 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.20523 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.53475 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 -1.01867 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 -0.78322 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 -0.36175 0.00000
|
||
|
64 5PX 0.02246 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 -0.17504 0.00000
|
||
|
67 6PX 0.01465 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.67353 0.00000
|
||
|
70 7PX 0.08263 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 -0.34254 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 -0.15817 0.00000
|
||
|
74 8D+1 0.05190 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.11974
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.80600 0.00000
|
||
|
79 9D+1 0.04666 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.25363
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.28947 0.00000
|
||
|
84 10F+1 0.22875 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 1.08525
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 1.00460 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 1.00460 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.75010 7.15773 7.36963 7.36963 8.05723
|
||
|
1 1 Cl 1S 0.00000 0.02769 0.00000 0.00000 0.01047
|
||
|
2 2S 0.00000 -0.12339 0.00000 0.00000 -0.07257
|
||
|
3 3S 0.00000 0.31575 0.00000 0.00000 0.13949
|
||
|
4 4S 0.00000 1.57382 0.00000 0.00000 1.40934
|
||
|
5 5S 0.00000 -1.09547 0.00000 0.00000 -2.49104
|
||
|
6 6S 0.00000 -1.03328 0.00000 0.00000 -2.19299
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.06237 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.06237 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.11227 0.00000 0.00000 -0.00337
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.56332 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.56332 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.04834 0.00000 0.00000 -0.32668
|
||
|
13 9PX 0.00000 0.00000 0.00000 -0.84692 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.84692 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -1.09155 0.00000 0.00000 0.10507
|
||
|
16 10PX 0.00000 0.00000 0.00000 -0.04170 0.00000
|
||
|
17 10PY 0.00000 0.00000 -0.04170 0.00000 0.00000
|
||
|
18 10PZ 0.00000 2.01760 0.00000 0.00000 2.94394
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.17223 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.17223 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.14225 0.00000 0.00000 0.43717
|
||
|
22 12D 0 0.00000 -0.91141 0.00000 0.00000 -1.09571
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.17924 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.17924 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 -0.00720 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.26847 0.00000 0.00000 -0.91761
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.66101 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.66101 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 -0.26150 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.53604 0.00000 0.00000 0.40957
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.16081 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.16081 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.14238 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.62331 0.00000 0.00000 0.67901
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.18985 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.18985 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.22998 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.41647 0.00000 0.00000 0.03414
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.45962 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.45962 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.13911 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.04861 0.00000 0.00000 -0.33727
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.38004 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.38004 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 -0.51714 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 -0.08330 0.00000 0.00000 -0.88954
|
||
|
61 2S 0.00000 0.63945 0.00000 0.00000 1.78827
|
||
|
62 3S 0.00000 1.53357 0.00000 0.00000 2.90053
|
||
|
63 4S 0.00000 0.00002 0.00000 0.00000 0.66221
|
||
|
64 5PX 0.00000 0.00000 0.00000 1.02704 0.00000
|
||
|
65 5PY 0.00000 0.00000 1.02704 0.00000 0.00000
|
||
|
66 5PZ 0.00000 -0.53751 0.00000 0.00000 0.99448
|
||
|
67 6PX 0.00000 0.00000 0.00000 -0.65106 0.00000
|
||
|
68 6PY 0.00000 0.00000 -0.65106 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.65358 0.00000 0.00000 -0.19905
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.80597 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.80597 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.15834 0.00000 0.00000 2.17421
|
||
|
73 8D 0 0.00000 -0.10511 0.00000 0.00000 -0.62801
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.06971 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.06971 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.11974 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 -0.43595 0.00000 0.00000 0.79880
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.68777 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.68777 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.25363 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 -1.07997 0.00000 0.00000 -0.05841
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.88943 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.88943 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 1.08525 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.22304 8.22304 8.57543 8.57543 8.78789
|
||
|
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 7PX 0.00000 0.00000 0.00000 0.04032 0.06148
|
||
|
8 7PY 0.00000 0.00000 0.04032 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.34585 0.37409
|
||
|
11 8PY 0.00000 0.00000 0.34585 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 -0.48385 -0.50029
|
||
|
14 9PY 0.00000 0.00000 -0.48385 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.06273 -0.94216
|
||
|
17 10PY 0.00000 0.00000 0.06273 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.05144 -0.00692
|
||
|
20 11PY 0.00000 0.00000 0.05144 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -0.17239 0.61998
|
||
|
24 12D-1 0.00000 0.00000 -0.17239 0.00000 0.00000
|
||
|
25 12D+2 0.12151 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.12151 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.65147 1.19757
|
||
|
29 13D-1 0.00000 0.00000 0.65147 0.00000 0.00000
|
||
|
30 13D+2 0.00537 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00537 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.25481 -0.31563
|
||
|
34 14D-1 0.00000 0.00000 -0.25481 0.00000 0.00000
|
||
|
35 14D+2 0.00053 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00053 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.17393 -0.89514
|
||
|
39 15F-1 0.00000 0.00000 -0.17393 0.00000 0.00000
|
||
|
40 15F+2 -0.20922 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.20922 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.35911 -0.39493
|
||
|
46 16F-1 0.00000 0.00000 -0.35911 0.00000 0.00000
|
||
|
47 16F+2 0.04655 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.04655 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.48698 0.58328
|
||
|
53 17G-1 0.00000 0.00000 0.48698 0.00000 0.00000
|
||
|
54 17G+2 0.10963 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.10963 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 -0.92568 -1.09577
|
||
|
65 5PY 0.00000 0.00000 -0.92568 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 1.33265 1.62823
|
||
|
68 6PY 0.00000 0.00000 1.33265 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 -0.40082 0.80379
|
||
|
71 7PY 0.00000 0.00000 -0.40082 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 1.01012 -0.86693
|
||
|
75 8D-1 0.00000 0.00000 1.01012 0.00000 0.00000
|
||
|
76 8D+2 1.24484 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 1.24484 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 -0.07521 1.86339
|
||
|
80 9D-1 0.00000 0.00000 -0.07521 0.00000 0.00000
|
||
|
81 9D+2 -0.75799 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 -0.75799 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.45996 0.95021
|
||
|
85 10F-1 0.00000 0.00000 0.45996 0.00000 0.00000
|
||
|
86 10F+2 -0.18887 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 -0.18887 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89
|
||
|
V V V V
|
||
|
Eigenvalues -- 8.78789 9.37029 11.20956 24.14281
|
||
|
1 1 Cl 1S 0.00000 -0.01393 -0.02646 0.76794
|
||
|
2 2S 0.00000 0.02499 -0.14535 4.37463
|
||
|
3 3S 0.00000 -0.15990 -0.37320 7.03783
|
||
|
4 4S 0.00000 0.50822 -3.61201 6.52711
|
||
|
5 5S 0.00000 -3.30313 7.48087 -5.24906
|
||
|
6 6S 0.00000 -1.96286 2.45621 -1.24121
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.06148 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.10346 0.33754 0.08714
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.37409 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.00188 1.56859 0.30341
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.50029 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 1.06409 -2.82210 -1.29565
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY -0.94216 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 2.75490 -5.44241 3.51982
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.00692 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.45679 -0.50627 0.33258
|
||
|
22 12D 0 0.00000 -0.85043 1.85151 -1.55781
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.61998 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.63552 3.25590 -0.23028
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 1.19757 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.31208 -0.58307 0.21018
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 -0.31563 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.04269 -1.34648 0.75756
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 -0.89514 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.16049 -0.96939 -0.19159
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 -0.39493 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.23173 0.82248 -0.15700
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.58328 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 -0.25320 1.69082 -0.02851
|
||
|
61 2S 0.00000 -0.45039 -4.01921 0.59318
|
||
|
62 3S 0.00000 5.20576 -6.56653 3.76226
|
||
|
63 4S 0.00000 0.19873 -0.05489 0.00758
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -1.09577 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 -1.25855 1.20567 0.08873
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 1.62823 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 1.63513 -4.47537 0.27702
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.80379 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 2.76717 -2.72255 1.57025
|
||
|
73 8D 0 0.00000 -1.11066 -0.70606 -0.02052
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.86693 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 1.99585 -1.60998 -0.07280
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 1.86339 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.57270 -0.57741 -0.27705
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.95021 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08644
|
||
|
2 2S -0.14465 0.22737
|
||
|
3 3S 0.19772 -0.33111 0.53867
|
||
|
4 4S 0.00784 -0.01934 0.08933 0.06796
|
||
|
5 5S 0.05791 -0.10518 0.30043 0.16866 0.43342
|
||
|
6 6S 0.02453 -0.04534 0.13320 0.07705 0.19842
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00262 0.00545 -0.01499 -0.01093 -0.02489
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00060 -0.00101 0.00274 0.00127 0.00407
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00415 -0.00779 0.02333 0.01460 0.04029
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00372 -0.00792 0.02609 0.01750 0.04752
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00223 -0.00428 0.01284 0.00786 0.02109
|
||
|
22 12D 0 0.00028 -0.00018 -0.00029 -0.00066 -0.00179
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00079 -0.00134 0.00309 0.00125 0.00301
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00031 0.00052 -0.00090 -0.00028 -0.00108
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00048 0.00074 -0.00176 -0.00079 -0.00203
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00009 0.00020 -0.00060 -0.00032 -0.00075
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00013 -0.00022 0.00054 0.00026 0.00066
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00118 -0.00211 0.00597 0.00312 0.00739
|
||
|
61 2S 0.00273 -0.00499 0.01466 0.00788 0.01845
|
||
|
62 3S -0.00138 0.00202 -0.00408 -0.00228 -0.00881
|
||
|
63 4S -0.00056 0.00113 -0.00364 -0.00241 -0.00659
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00027 -0.00049 0.00138 0.00074 0.00187
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00023 -0.00047 0.00186 0.00122 0.00282
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ -0.00047 0.00055 -0.00057 0.00011 -0.00019
|
||
|
73 8D 0 0.00008 -0.00014 0.00041 0.00024 0.00059
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.00009 0.00018 -0.00034 -0.00013 -0.00043
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00003 -0.00002 0.00004 0.00002 0.00004
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.10279
|
||
|
7 7PX 0.00000 0.98922
|
||
|
8 7PY 0.00000 0.00000 0.98922
|
||
|
9 7PZ -0.03400 0.00000 0.00000 0.96878
|
||
|
10 8PX 0.00000 0.09857 0.00000 0.00000 0.01287
|
||
|
11 8PY 0.00000 0.00000 0.09857 0.00000 0.00000
|
||
|
12 8PZ 0.00377 0.00000 0.00000 0.10338 0.00000
|
||
|
13 9PX 0.00000 -0.08429 0.00000 0.00000 0.01172
|
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87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 16F-1 0.00000
|
||
|
47 16F+2 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 17G 0 0.00000
|
||
|
52 17G+1 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00026 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
72 7PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 17G+3 0.00000
|
||
|
57 17G-3 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00429
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.01174
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.01750
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00295
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 0.00000 0.00000 0.00165
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 0.00000 0.00000 0.00192
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 2S 0.03217
|
||
|
62 3S 0.04810 0.07505
|
||
|
63 4S 0.00812 0.01310 0.00235
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00001
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 5PZ 0.00087 0.00118 0.00018 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
69 6PZ 0.00453 0.00675 0.00114 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
72 7PZ 0.00527 0.00816 0.00141 0.00000 0.00000
|
||
|
73 8D 0 0.00038 0.00053 0.00009 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00118 0.00186 0.00033 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00008 0.00012 0.00002 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 5PZ 0.00003
|
||
|
67 6PX 0.00000 0.00006
|
||
|
68 6PY 0.00000 0.00000 0.00006
|
||
|
69 6PZ 0.00012 0.00000 0.00000 0.00064
|
||
|
70 7PX 0.00000 0.00017 0.00000 0.00000 0.00049
|
||
|
71 7PY 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
72 7PZ 0.00013 0.00000 0.00000 0.00074 0.00000
|
||
|
73 8D 0 0.00001 0.00000 0.00000 0.00005 0.00000
|
||
|
74 8D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
75 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00003 0.00000 0.00000 0.00017 0.00000
|
||
|
79 9D+1 0.00000 0.00003 0.00000 0.00000 0.00009
|
||
|
80 9D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
84 10F+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
85 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 7PY 0.00049
|
||
|
72 7PZ 0.00000 0.00089
|
||
|
73 8D 0 0.00000 0.00006 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00020 0.00001 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 8D+2 0.00000
|
||
|
77 8D-2 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00005
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00002
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 9D+2 0.00000
|
||
|
82 9D-2 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89
|
||
|
86 10F+2 0.00000
|
||
|
87 10F-2 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08644
|
||
|
2 2S -0.14465 0.22737
|
||
|
3 3S 0.19772 -0.33111 0.53867
|
||
|
4 4S 0.00784 -0.01934 0.08933 0.06796
|
||
|
5 5S 0.05791 -0.10518 0.30043 0.16866 0.43342
|
||
|
6 6S 0.02453 -0.04534 0.13320 0.07705 0.19842
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00262 0.00545 -0.01499 -0.01093 -0.02489
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00060 -0.00101 0.00274 0.00127 0.00407
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00415 -0.00779 0.02333 0.01460 0.04029
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00372 -0.00792 0.02609 0.01750 0.04752
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00223 -0.00428 0.01284 0.00786 0.02109
|
||
|
22 12D 0 0.00028 -0.00018 -0.00029 -0.00066 -0.00179
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00079 -0.00134 0.00309 0.00125 0.00301
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00031 0.00052 -0.00090 -0.00028 -0.00108
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00048 0.00074 -0.00176 -0.00079 -0.00203
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.00009 0.00020 -0.00060 -0.00032 -0.00075
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 10F+3 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17287
|
||
|
2 2S -0.06209 0.45474
|
||
|
3 3S -0.12364 0.60937 1.07734
|
||
|
4 4S 0.00197 -0.02134 -0.13658 0.13592
|
||
|
5 5S 0.00819 -0.07173 -0.31139 0.30090 0.86683
|
||
|
6 6S 0.00178 -0.01667 -0.07861 0.09506 0.34237
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00012 0.00107
|
||
|
61 2S 0.00001 -0.00010 -0.00064 0.00155 0.00775
|
||
|
62 3S -0.00003 0.00026 0.00089 -0.00117 -0.00720
|
||
|
63 4S -0.00002 0.00018 0.00094 -0.00143 -0.00624
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 -0.00001 0.00007 0.00034
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PZ 0.00000 -0.00003 -0.00024 0.00049 0.00150
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PZ -0.00003 0.00016 0.00027 0.00010 -0.00021
|
||
|
73 8D 0 0.00000 0.00000 -0.00001 0.00003 0.00007
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00004 0.00013 -0.00008 -0.00023
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.20557
|
||
|
7 7PX 0.00000 1.97844
|
||
|
8 7PY 0.00000 0.00000 1.97844
|
||
|
9 7PZ 0.00000 0.00000 0.00000 1.93755
|
||
|
10 8PX 0.00000 0.05053 0.00000 0.00000 0.02574
|
||
|
11 8PY 0.00000 0.00000 0.05053 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.05299 0.00000
|
||
|
13 9PX 0.00000 -0.04951 0.00000 0.00000 0.01951
|
||
|
14 9PY 0.00000 0.00000 -0.04951 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.03189 0.00000
|
||
|
16 10PX 0.00000 -0.02760 0.00000 0.00000 0.01238
|
||
|
17 10PY 0.00000 0.00000 -0.02760 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.01575 0.00000
|
||
|
19 11PX 0.00000 -0.00439 0.00000 0.00000 0.00231
|
||
|
20 11PY 0.00000 0.00000 -0.00439 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00161 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S -0.00649 0.00000 0.00000 -0.00086 0.00000
|
||
|
62 3S -0.03698 0.00000 0.00000 -0.00331 0.00000
|
||
|
63 4S -0.01138 0.00000 0.00000 -0.00026 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 -0.00002 0.00000 0.00000 0.00002
|
||
|
68 6PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
69 6PZ -0.00053 0.00000 0.00000 -0.00034 0.00000
|
||
|
70 7PX 0.00000 -0.00025 0.00000 0.00000 0.00014
|
||
|
71 7PY 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
72 7PZ -0.00297 0.00000 0.00000 -0.00061 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.00018 0.00000 0.00000 -0.00025 0.00000
|
||
|
79 9D+1 0.00000 -0.00006 0.00000 0.00000 0.00004
|
||
|
80 9D-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 8PY 0.02574
|
||
|
12 8PZ 0.00000 0.02557
|
||
|
13 9PX 0.00000 0.00000 0.28016
|
||
|
14 9PY 0.01951 0.00000 0.00000 0.28016
|
||
|
15 9PZ 0.00000 0.01133 0.00000 0.00000 0.18774
|
||
|
16 10PX 0.00000 0.00000 0.28248 0.00000 0.00000
|
||
|
17 10PY 0.01238 0.00000 0.00000 0.28248 0.00000
|
||
|
18 10PZ 0.00000 0.00544 0.00000 0.00000 0.15703
|
||
|
19 11PX 0.00000 0.00000 0.06692 0.00000 0.00000
|
||
|
20 11PY 0.00231 0.00000 0.00000 0.06692 0.00000
|
||
|
21 11PZ 0.00000 0.00066 0.00000 0.00000 0.02399
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00002 0.00000 0.00000 0.00275
|
||
|
61 2S 0.00000 0.00051 0.00000 0.00000 0.02394
|
||
|
62 3S 0.00000 0.00136 0.00000 0.00000 0.04870
|
||
|
63 4S 0.00000 0.00011 0.00000 0.00000 0.00421
|
||
|
64 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
66 5PZ 0.00000 0.00001 0.00000 0.00000 0.00034
|
||
|
67 6PX 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
68 6PY 0.00002 0.00000 0.00000 0.00060 0.00000
|
||
|
69 6PZ 0.00000 0.00018 0.00000 0.00000 0.00521
|
||
|
70 7PX 0.00000 0.00000 0.00380 0.00000 0.00000
|
||
|
71 7PY 0.00014 0.00000 0.00000 0.00380 0.00000
|
||
|
72 7PZ 0.00000 0.00022 0.00000 0.00000 0.00595
|
||
|
73 8D 0 0.00000 0.00001 0.00000 0.00000 0.00015
|
||
|
74 8D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00007 0.00000 0.00000 0.00133
|
||
|
79 9D+1 0.00000 0.00000 0.00086 0.00000 0.00000
|
||
|
80 9D-1 0.00004 0.00000 0.00000 0.00086 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
84 10F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PX 0.48129
|
||
|
17 10PY 0.00000 0.48129
|
||
|
18 10PZ 0.00000 0.00000 0.22213
|
||
|
19 11PX 0.17925 0.00000 0.00000 0.11966
|
||
|
20 11PY 0.00000 0.17925 0.00000 0.00000 0.11966
|
||
|
21 11PZ 0.00000 0.00000 0.05342 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
78 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 8D+2 0.00000
|
||
|
77 8D-2 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.00009
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00004
|
||
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 9D+2 0.00000
|
||
|
82 9D-2 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89
|
||
|
86 10F+2 0.00000
|
||
|
87 10F-2 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000
|
||
|
89 10F-3 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 0.89280 0.44640 0.44640 0.00000
|
||
|
3 3S 1.03781 0.51890 0.51890 0.00000
|
||
|
4 4S 0.37561 0.18780 0.18780 0.00000
|
||
|
5 5S 1.13203 0.56602 0.56602 0.00000
|
||
|
6 6S 0.49017 0.24508 0.24508 0.00000
|
||
|
7 7PX 1.94714 0.97357 0.97357 0.00000
|
||
|
8 7PY 1.94714 0.97357 0.97357 0.00000
|
||
|
9 7PZ 1.93564 0.96782 0.96782 0.00000
|
||
|
10 8PX 0.11067 0.05533 0.05533 0.00000
|
||
|
11 8PY 0.11067 0.05533 0.05533 0.00000
|
||
|
12 8PZ 0.09846 0.04923 0.04923 0.00000
|
||
|
13 9PX 0.60497 0.30249 0.30249 0.00000
|
||
|
14 9PY 0.60497 0.30249 0.30249 0.00000
|
||
|
15 9PZ 0.44082 0.22041 0.22041 0.00000
|
||
|
16 10PX 0.94018 0.47009 0.47009 0.00000
|
||
|
17 10PY 0.94018 0.47009 0.47009 0.00000
|
||
|
18 10PZ 0.60330 0.30165 0.30165 0.00000
|
||
|
19 11PX 0.36981 0.18490 0.18490 0.00000
|
||
|
20 11PY 0.36981 0.18490 0.18490 0.00000
|
||
|
21 11PZ 0.15722 0.07861 0.07861 0.00000
|
||
|
22 12D 0 0.01388 0.00694 0.00694 0.00000
|
||
|
23 12D+1 0.00056 0.00028 0.00028 0.00000
|
||
|
24 12D-1 0.00056 0.00028 0.00028 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.01443 0.00721 0.00721 0.00000
|
||
|
28 13D+1 0.00020 0.00010 0.00010 0.00000
|
||
|
29 13D-1 0.00020 0.00010 0.00010 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00538 0.00269 0.00269 0.00000
|
||
|
33 14D+1 0.00010 0.00005 0.00005 0.00000
|
||
|
34 14D-1 0.00010 0.00005 0.00005 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00183 0.00091 0.00091 0.00000
|
||
|
38 15F+1 0.00020 0.00010 0.00010 0.00000
|
||
|
39 15F-1 0.00020 0.00010 0.00010 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00099 0.00049 0.00049 0.00000
|
||
|
45 16F+1 0.00005 0.00002 0.00002 0.00000
|
||
|
46 16F-1 0.00005 0.00002 0.00002 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00014 0.00007 0.00007 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.05570 0.02785 0.02785 0.00000
|
||
|
61 2S 0.26725 0.13363 0.13363 0.00000
|
||
|
62 3S 0.41080 0.20540 0.20540 0.00000
|
||
|
63 4S 0.03774 0.01887 0.01887 0.00000
|
||
|
64 5PX 0.00039 0.00020 0.00020 0.00000
|
||
|
65 5PY 0.00039 0.00020 0.00020 0.00000
|
||
|
66 5PZ 0.00159 0.00080 0.00080 0.00000
|
||
|
67 6PX 0.00340 0.00170 0.00170 0.00000
|
||
|
68 6PY 0.00340 0.00170 0.00170 0.00000
|
||
|
69 6PZ 0.01455 0.00728 0.00728 0.00000
|
||
|
70 7PX 0.01964 0.00982 0.00982 0.00000
|
||
|
71 7PY 0.01964 0.00982 0.00982 0.00000
|
||
|
72 7PZ 0.01129 0.00565 0.00565 0.00000
|
||
|
73 8D 0 0.00035 0.00017 0.00017 0.00000
|
||
|
74 8D+1 0.00012 0.00006 0.00006 0.00000
|
||
|
75 8D-1 0.00012 0.00006 0.00006 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00119 0.00060 0.00060 0.00000
|
||
|
79 9D+1 0.00243 0.00121 0.00121 0.00000
|
||
|
80 9D-1 0.00243 0.00121 0.00121 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00003 0.00001 0.00001 0.00000
|
||
|
84 10F+1 0.00013 0.00007 0.00007 0.00000
|
||
|
85 10F-1 0.00013 0.00007 0.00007 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Cl 16.805707 0.341557
|
||
|
2 H 0.341557 0.511180
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl -0.147264 0.000000
|
||
|
2 H 0.147264 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 34.1316
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.2303 Tot= 1.2303
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -14.0495 YY= -14.0495 ZZ= -10.3342
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.2384 YY= -1.2384 ZZ= 2.4768
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7537 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.1449 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.1449 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.2784 YYYY= -16.2784 ZZZZ= -13.5221 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.4261 XXZZ= -5.7920 YYZZ= -5.7920
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.008023744446D+00 E-N=-1.109865611869D+03 KE= 4.600933446184D+02
|
||
|
Symmetry A1 KE= 3.685807474739D+02
|
||
|
Symmetry A2 KE=-4.238087842212D-53
|
||
|
Symmetry B1 KE= 4.575629857223D+01
|
||
|
Symmetry B2 KE= 4.575629857223D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.848322 137.134556
|
||
|
2 O -10.573906 21.788687
|
||
|
3 O -8.041196 20.620176
|
||
|
4 O -8.039270 20.660697
|
||
|
5 O -8.039270 20.660697
|
||
|
6 O -1.114949 2.808422
|
||
|
7 O -0.623258 1.938534
|
||
|
8 O -0.476393 2.217452
|
||
|
9 O -0.476393 2.217452
|
||
|
10 V 0.104640 0.671990
|
||
|
11 V 0.264496 0.668459
|
||
|
12 V 0.351167 0.995086
|
||
|
13 V 0.351167 0.995086
|
||
|
14 V 0.354422 1.317652
|
||
|
15 V 0.448820 0.941327
|
||
|
16 V 0.448820 0.941327
|
||
|
17 V 0.517190 1.051081
|
||
|
18 V 0.517190 1.051081
|
||
|
19 V 0.519925 1.467080
|
||
|
20 V 0.742379 1.225792
|
||
|
21 V 0.834896 1.118747
|
||
|
22 V 0.834896 1.118747
|
||
|
23 V 1.097533 2.031146
|
||
|
24 V 1.277920 1.798131
|
||
|
25 V 1.497555 2.558707
|
||
|
26 V 1.497555 2.558707
|
||
|
27 V 1.507747 1.791062
|
||
|
28 V 1.507747 1.791062
|
||
|
29 V 1.557334 1.820996
|
||
|
30 V 1.557334 1.820996
|
||
|
31 V 1.558948 2.897364
|
||
|
32 V 1.558948 2.897364
|
||
|
33 V 1.654046 4.307565
|
||
|
34 V 1.654046 4.307565
|
||
|
35 V 1.662631 2.934908
|
||
|
36 V 1.740777 3.696540
|
||
|
37 V 1.784734 2.377324
|
||
|
38 V 1.784734 2.377324
|
||
|
39 V 2.137136 4.082791
|
||
|
40 V 2.331240 2.544245
|
||
|
41 V 2.331240 2.544245
|
||
|
42 V 2.463800 2.861704
|
||
|
43 V 2.463800 2.861704
|
||
|
44 V 2.609509 4.924293
|
||
|
45 V 3.001161 3.472183
|
||
|
46 V 3.001161 3.472183
|
||
|
47 V 3.061252 5.946987
|
||
|
48 V 3.564174 4.761872
|
||
|
49 V 3.901788 4.522547
|
||
|
50 V 3.901788 4.522547
|
||
|
51 V 3.939040 4.548500
|
||
|
52 V 3.939040 4.548500
|
||
|
53 V 4.060756 4.908427
|
||
|
54 V 4.060756 4.908427
|
||
|
55 V 4.106348 6.392342
|
||
|
56 V 4.106348 6.392342
|
||
|
57 V 4.108454 6.270624
|
||
|
58 V 4.129356 6.944528
|
||
|
59 V 4.129356 6.944528
|
||
|
60 V 4.295920 5.787750
|
||
|
61 V 4.295920 5.787750
|
||
|
62 V 4.337157 5.664519
|
||
|
63 V 4.337157 5.664519
|
||
|
64 V 4.367384 5.905782
|
||
|
65 V 4.367384 5.905782
|
||
|
66 V 4.706722 6.547930
|
||
|
67 V 4.959287 6.046959
|
||
|
68 V 4.959287 6.046959
|
||
|
69 V 4.961918 6.779863
|
||
|
70 V 5.943782 13.000403
|
||
|
71 V 5.943782 13.000403
|
||
|
72 V 6.094270 6.410814
|
||
|
73 V 6.094270 6.410814
|
||
|
74 V 6.395935 12.341492
|
||
|
75 V 6.750097 7.199306
|
||
|
76 V 6.750097 7.199306
|
||
|
77 V 7.157735 8.678945
|
||
|
78 V 7.369628 8.344047
|
||
|
79 V 7.369628 8.344047
|
||
|
80 V 8.057227 9.607904
|
||
|
81 V 8.223041 8.800146
|
||
|
82 V 8.223041 8.800146
|
||
|
83 V 8.575427 9.453717
|
||
|
84 V 8.575427 9.453717
|
||
|
85 V 8.787888 9.520800
|
||
|
86 V 8.787888 9.520800
|
||
|
87 V 9.370290 10.504366
|
||
|
88 V 11.209562 13.682017
|
||
|
89 V 24.142811 39.044673
|
||
|
Total kinetic energy from orbitals= 4.600933446184D+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
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sat Mar 30 11:44:00 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Cl1H1\LOOS\30-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ver
|
||
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-460.111066\MP2=-460.333651\MP3=-4
|
||
|
60.3537565\PUHF=-460.111066\PMP2-0=-460.333651\MP4SDQ=-460.3529637\CCS
|
||
|
D=-460.3525695\CCSD(T)=-460.3621078\RMSD=6.697e-09\PG=C*V [C*(H1Cl1)]\
|
||
|
\@
|
||
|
|
||
|
|
||
|
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND
|
||
|
RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED;
|
||
|
THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING;
|
||
|
THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES
|
||
|
AND THE PROFOUNDER THE SURROUNDING DARKNESS.
|
||
|
-- ALDOUS HUXLEY
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 31.8 seconds.
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File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Sat Mar 30 11:44:01 2019.
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