2761 lines
174 KiB
Plaintext
2761 lines
174 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl.inp
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Output=Cl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43529.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43530.
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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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29-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Mar 29 11:51:18 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Cl
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 35
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AtmWgt= 34.9688527
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -8.1650000
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NMagM= 0.8218740
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AtZNuc= 17.0000000
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Leave Link 101 at Fri Mar 29 11:51:19 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Cl(2)
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Framework group OH[O(Cl)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Mar 29 11:51:19 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 67 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.8349000000D+06 0.2316494015D-04
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0.1250000000D+06 0.1801097430D-03
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0.2843000000D+05 0.9475686925D-03
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0.8033000000D+04 0.4000449234D-02
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0.2608000000D+04 0.1445919185D-01
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0.9339000000D+03 0.4564357103D-01
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0.3600000000D+03 0.1231873972D+00
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0.1470000000D+03 0.2641281767D+00
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0.6288000000D+02 0.3822359007D+00
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0.2760000000D+02 0.2697807531D+00
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0.1108000000D+02 0.4857489324D-01
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Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2608000000D+04 -0.6970877274D-04
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0.9339000000D+03 -0.8491693928D-03
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0.3600000000D+03 -0.6405022531D-02
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0.1470000000D+03 -0.3556829129D-01
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0.6288000000D+02 -0.1339729776D+00
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0.2760000000D+02 -0.2201523421D+00
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0.1108000000D+02 0.2902637485D+00
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0.5075000000D+01 0.9074003661D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2608000000D+04 0.1262712274D-04
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0.9339000000D+03 -0.3510567898D-04
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0.1470000000D+03 -0.1054873071D-02
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0.6288000000D+02 -0.5335805974D-03
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0.2760000000D+02 -0.8686986117D-03
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0.1108000000D+02 0.4280503196D-02
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0.5075000000D+01 -0.2647564896D+00
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0.2278000000D+01 -0.7596222548D+00
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.7775000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.3527000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1431000000D+00 0.1000000000D+01
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Atom Cl1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1703000000D+04 0.4943534997D-03
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0.4036000000D+03 0.4226245766D-02
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0.1303000000D+03 0.2236942945D-01
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0.4905000000D+02 0.8369700941D-01
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0.2026000000D+02 0.2249360724D+00
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0.8787000000D+01 0.3965916640D+00
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0.3919000000D+01 0.4304576270D+00
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Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1303000000D+03 -0.1591934648D-02
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0.4905000000D+02 -0.9283088037D-02
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0.2026000000D+02 -0.6682958522D-01
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0.8787000000D+01 -0.1488036939D+00
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0.3919000000D+01 -0.3823112747D+00
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0.1765000000D+01 0.1324719604D+01
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Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.8270000000D+00 0.1000000000D+01
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There are 21 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 15 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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59 basis functions, 131 primitive gaussians, 74 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Mar 29 11:51:19 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= 59 RedAO= T EigKep= 2.19D-02 NBF= 15 5 5 5 2 9 9 9
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NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
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Leave Link 302 at Fri Mar 29 11:51:20 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Mar 29 11:51:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.06D-01 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= -458.977077497548
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
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(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (A1G)
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(EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G)
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(EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A)
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(?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Fri Mar 29 11:51:23 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6165383.
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IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
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LenX= 33102763 LenY= 33096846
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -459.460400845826
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DIIS: error= 1.04D-01 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -459.460400845826 IErMin= 1 ErrMin= 1.04D-01
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ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
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IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.543 Goal= None Shift= 0.000
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GapD= 0.543 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.16D-03 MaxDP=6.21D-02 OVMax= 7.02D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.471390055863 Delta-E= -0.010989210037 Rises=F Damp=T
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DIIS: error= 5.00D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -459.471390055863 IErMin= 2 ErrMin= 5.00D-02
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ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 1.74D-01
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IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01
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Coeff-Com: -0.900D+00 0.190D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.450D+00 0.145D+01
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Gap= 0.522 Goal= None Shift= 0.000
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RMSDP=9.70D-04 MaxDP=2.49D-02 DE=-1.10D-02 OVMax= 4.85D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -459.482508306961 Delta-E= -0.011118251098 Rises=F Damp=F
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DIIS: error= 7.08D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -459.482508306961 IErMin= 3 ErrMin= 7.08D-03
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ErrMax= 7.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 4.08D-02
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IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02
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Coeff-Com: -0.259D+00 0.524D+00 0.735D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.240D+00 0.487D+00 0.754D+00
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Gap= 0.530 Goal= None Shift= 0.000
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RMSDP=6.24D-04 MaxDP=3.04D-02 DE=-1.11D-02 OVMax= 2.51D-02
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Cycle 4 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483191912352 Delta-E= -0.000683605390 Rises=F Damp=F
|
|
DIIS: error= 1.46D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -459.483191912352 IErMin= 4 ErrMin= 1.46D-03
|
|
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 5.03D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
|
|
Coeff-Com: -0.158D-01 0.288D-01-0.217D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.156D-01 0.283D-01-0.214D+00 0.120D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-04 MaxDP=6.85D-03 DE=-6.84D-04 OVMax= 7.32D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483236307513 Delta-E= -0.000044395161 Rises=F Damp=F
|
|
DIIS: error= 2.76D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -459.483236307513 IErMin= 5 ErrMin= 2.76D-04
|
|
ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.03D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
|
|
Coeff-Com: -0.126D-01 0.255D-01 0.333D-01-0.178D+00 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.126D-01 0.255D-01 0.332D-01-0.178D+00 0.113D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-05 MaxDP=4.97D-04 DE=-4.44D-05 OVMax= 5.97D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483237005418 Delta-E= -0.000000697905 Rises=F Damp=F
|
|
DIIS: error= 9.53D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -459.483237005418 IErMin= 6 ErrMin= 9.53D-05
|
|
ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.63D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01
|
|
Coeff: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-05 MaxDP=5.32D-04 DE=-6.98D-07 OVMax= 5.17D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483237179702 Delta-E= -0.000000174285 Rises=F Damp=F
|
|
DIIS: error= 3.92D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -459.483237179702 IErMin= 7 ErrMin= 3.92D-06
|
|
ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.08D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00
|
|
Coeff-Com: 0.112D+01
|
|
Coeff: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00
|
|
Coeff: 0.112D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=4.79D-07 MaxDP=9.24D-06 DE=-1.74D-07 OVMax= 1.11D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483237180091 Delta-E= -0.000000000388 Rises=F Damp=F
|
|
DIIS: error= 6.08D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -459.483237180091 IErMin= 8 ErrMin= 6.08D-07
|
|
ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 3.59D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02
|
|
Coeff-Com: -0.164D+00 0.116D+01
|
|
Coeff: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02
|
|
Coeff: -0.164D+00 0.116D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=9.40D-08 MaxDP=3.16D-06 DE=-3.88D-10 OVMax= 3.37D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.483237180102 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 2.41D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -459.483237180102 IErMin= 9 ErrMin= 2.41D-08
|
|
ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 6.52D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03
|
|
Coeff-Com: 0.160D-01-0.153D+00 0.114D+01
|
|
Coeff: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03
|
|
Coeff: 0.160D-01-0.153D+00 0.114D+01
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=4.48D-09 MaxDP=1.53D-07 DE=-1.11D-11 OVMax= 1.12D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -459.483237180 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.594840398078D+02 PE=-1.094354309623D+03 EE= 1.753870326347D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Mar 29 11:51:28 2019, MaxMem= 33554432 cpu: 1.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 6.02D-06
|
|
Largest core mixing into a valence orbital is 2.20D-06
|
|
Largest valence mixing into a core orbital is 6.23D-06
|
|
Largest core mixing into a valence orbital is 2.36D-06
|
|
Range of M.O.s used for correlation: 2 59
|
|
NBasis= 59 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
|
NROrb= 58 NOA= 8 NOB= 7 NVA= 50 NVB= 51
|
|
Singles contribution to E2= -0.3720592714D-02
|
|
Leave Link 801 at Fri Mar 29 11:51:30 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33191102
|
|
LASXX= 88944 LTotXX= 88944 LenRXX= 88944
|
|
LTotAB= 96814 MaxLAS= 1287600 LenRXY= 1287600
|
|
NonZer= 1405920 LenScr= 2621440 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3997984
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 33191102
|
|
LASXX= 78917 LTotXX= 78917 LenRXX= 1126650
|
|
LTotAB= 63393 MaxLAS= 1126650 LenRXY= 63393
|
|
NonZer= 1230180 LenScr= 2359296 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3549339
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1007398410D-01 E2= -0.3559546834D-01
|
|
alpha-beta T2 = 0.4725566173D-01 E2= -0.1823559632D+00
|
|
beta-beta T2 = 0.5138493701D-02 E2= -0.2176073143D-01
|
|
ANorm= 0.1031766352D+01
|
|
E2 = -0.2434327557D+00 EUMP2 = -0.45972666993579D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.45948323718D+03 E(PMP2)= -0.45972666994D+03
|
|
Leave Link 804 at Fri Mar 29 11:51:39 2019, MaxMem= 33554432 cpu: 6.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
|
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.24127507D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.7300269D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2383851922
|
|
E3= -0.19012218D-01 EROMP3= -0.45974568215D+03
|
|
E4(SDQ)= -0.85117555D-04 ROMP4(SDQ)= -0.45974576727D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23827570 E(Corr)= -459.72151288
|
|
NORM(A)= 0.10298447D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.7979036D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2426731355
|
|
DE(Corr)= -0.25689436 E(CORR)= -459.74013154 Delta=-1.86D-02
|
|
NORM(A)= 0.10313424D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.4699875D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2605639289
|
|
DE(Corr)= -0.25782042 E(CORR)= -459.74105760 Delta=-9.26D-04
|
|
NORM(A)= 0.10385648D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.6982427D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2612303978
|
|
DE(Corr)= -0.26160314 E(CORR)= -459.74484032 Delta=-3.78D-03
|
|
NORM(A)= 0.10390540D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 6.6895760D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2620170995
|
|
DE(Corr)= -0.26187520 E(CORR)= -459.74511238 Delta=-2.72D-04
|
|
NORM(A)= 0.10394403D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.7506072D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2620533064
|
|
DE(Corr)= -0.26204608 E(CORR)= -459.74528326 Delta=-1.71D-04
|
|
NORM(A)= 0.10394587D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.3736966D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2620559262
|
|
DE(Corr)= -0.26205529 E(CORR)= -459.74529247 Delta=-9.21D-06
|
|
NORM(A)= 0.10394598D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.0809924D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2620553861
|
|
DE(Corr)= -0.26205544 E(CORR)= -459.74529262 Delta=-1.53D-07
|
|
NORM(A)= 0.10394598D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.0665604D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2620555372
|
|
DE(Corr)= -0.26205555 E(CORR)= -459.74529273 Delta=-1.03D-07
|
|
NORM(A)= 0.10394599D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.5462062D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2620555475
|
|
DE(Corr)= -0.26205554 E(CORR)= -459.74529272 Delta= 7.86D-09
|
|
NORM(A)= 0.10394599D+01
|
|
CI/CC converged in 10 iterations to DelEn= 7.86D-09 Conv= 1.00D-07 ErrA1= 2.55D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.81D-02
|
|
Time for triples= 297.17 seconds.
|
|
T4(CCSD)= -0.83255348D-02
|
|
T5(CCSD)= -0.11667968D-04
|
|
CCSD(T)= -0.45975362992D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 306.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A)
|
|
(?B) (?A) (?A) (?C) (?C) (A2U) (?A) (?B) (?C)
|
|
(?A) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C)
|
|
(?B) (?C) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?C)
|
|
(?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U)
|
|
(T1U) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347
|
|
Alpha occ. eigenvalues -- -1.13146 -0.56929 -0.50647 -0.50647
|
|
Alpha virt. eigenvalues -- 0.32063 0.34326 0.34326 0.39013 0.45763
|
|
Alpha virt. eigenvalues -- 0.47052 0.47052 0.50219 0.50219 1.48696
|
|
Alpha virt. eigenvalues -- 1.49375 1.50006 1.50006 1.50035 1.50035
|
|
Alpha virt. eigenvalues -- 1.51722 1.51722 1.53853 1.53853 1.54365
|
|
Alpha virt. eigenvalues -- 1.54365 1.59050 1.63578 1.63578 2.36550
|
|
Alpha virt. eigenvalues -- 3.85766 3.86197 3.86197 3.87466 3.87466
|
|
Alpha virt. eigenvalues -- 3.89524 3.89524 3.92325 3.92325 4.06257
|
|
Alpha virt. eigenvalues -- 4.07420 4.07420 4.11003 4.11003 4.21392
|
|
Alpha virt. eigenvalues -- 4.22090 4.22090 4.24184 4.24184 4.27623
|
|
Alpha virt. eigenvalues -- 4.27623 5.91279 5.96156 5.96156 21.89445
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347
|
|
1 1 Cl 1S 1.00024 0.28122 0.00000 0.00000 0.00000
|
|
2 2S -0.00494 -0.45155 0.00000 0.00000 0.00000
|
|
3 3S -0.00288 0.58142 0.00000 0.00000 0.00000
|
|
4 4S -0.00085 -0.04264 0.00000 0.00000 0.00000
|
|
5 5S 0.00043 0.00681 0.00000 0.00000 0.00000
|
|
6 6S -0.00012 -0.00186 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.96237 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.96237 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.96128
|
|
10 8PX 0.00000 0.00000 0.10942 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.10942 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.11233
|
|
13 9PX 0.00000 0.00000 0.01032 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.01032 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.01008
|
|
16 10PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
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 0.00001
|
|
22 12D 0 0.00000 -0.00021 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 0.00089 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 0.00001 -0.00131 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 -0.00028
|
|
38 15F+1 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00023 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 0.00054
|
|
45 16F+1 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00043 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
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -1.13146 -0.56929 -0.50647 -0.50647 0.32063
|
|
1 1 Cl 1S 0.08492 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.15707 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.45973 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.26967 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.67614 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.28460 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.25556 0.00000 0.00000
|
|
8 7PY 0.00000 -0.25556 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.26336 0.10996
|
|
10 8PX 0.00000 0.00000 0.02971 0.00000 0.00000
|
|
11 8PY 0.00000 0.02971 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.02638 -0.08924
|
|
13 9PX 0.00000 0.00000 0.38253 0.00000 0.00000
|
|
14 9PY 0.00000 0.38253 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.39762 0.06916
|
|
16 10PX 0.00000 0.00000 0.50297 0.00000 0.00000
|
|
17 10PY 0.00000 0.50297 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.52314 -1.13987
|
|
19 11PX 0.00000 0.00000 0.23541 0.00000 0.00000
|
|
20 11PY 0.00000 0.23541 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.19408 1.50505
|
|
22 12D 0 -0.00578 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 0.00092 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 -0.00129 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 0.01465 0.00050
|
|
38 15F+1 0.00000 0.00000 0.00564 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00564 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 0.00621 -0.00401
|
|
45 16F+1 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00217 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 -0.00001 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
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.34326 0.34326 0.39013 0.45763 0.47052
|
|
1 1 Cl 1S 0.00000 0.00000 0.03400 0.00200 0.00000
|
|
2 2S 0.00000 0.00000 -0.12924 -0.00872 0.00000
|
|
3 3S 0.00000 0.00000 0.13225 0.00588 0.00000
|
|
4 4S 0.00000 0.00000 -0.56832 -0.04609 0.00000
|
|
5 5S 0.00000 0.00000 2.67795 0.17746 0.00000
|
|
6 6S 0.00000 0.00000 -2.29480 -0.13994 0.00000
|
|
7 7PX 0.11700 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.11700 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.09379 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.09379 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.06285 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.06285 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -1.16000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.16000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 1.49966 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 1.49966 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 -0.07359 0.95655 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 0.96074
|
|
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 0.02141 -0.02970 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 -0.03300
|
|
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 -0.00779 0.17911 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 0.17960
|
|
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 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00054 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 -0.00330 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00330 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 -0.00032 0.00710 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 0.00645
|
|
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
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.47052 0.50219 0.50219 1.48696 1.49375
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00336
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00553
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.02743
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.06201
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.04331
|
|
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 0.04657 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 0.02356 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 -0.23256 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 0.24443 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 -0.09868 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.03369
|
|
23 12D+1 0.96074 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 0.96317 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.96317 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.22849
|
|
28 13D+1 -0.03300 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 -0.03661 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.03661 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.16429
|
|
33 14D+1 0.17960 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 0.18053 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.18053 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 1.05456 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 -0.10318 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 0.00822
|
|
52 17G+1 0.00645 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 0.00450 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00450 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
|
|
21 22 23 24 25
|
|
V V V V (A2U)--V
|
|
Eigenvalues -- 1.50006 1.50006 1.50035 1.50035 1.51722
|
|
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 0.03091 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.03091 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.01605 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.01605 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.15922 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.15922 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.17273 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.17273 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.06771 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.06771 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 -1.03277 0.00000
|
|
24 12D-1 0.00000 0.00000 -1.03277 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 1.22886 0.00000
|
|
29 13D-1 0.00000 0.00000 1.22886 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 0.16433 0.00000
|
|
34 14D-1 0.00000 0.00000 0.16433 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 1.05754 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 1.05754 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 1.06043
|
|
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 -0.10321 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.10321 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 -0.10360
|
|
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 0.00750 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00750 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
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.51722 1.53853 1.53853 1.54365 1.54365
|
|
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 0.00000
|
|
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 -1.03126 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -1.03126 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 1.22942 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 1.22942 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 0.16412 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.16412 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 1.06043 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 1.06107
|
|
43 15F-3 0.00000 0.00000 0.00000 1.06107 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 -0.10360 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 -0.10476
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.10476 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 0.00529 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00529 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
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.59050 1.63578 1.63578 2.36550 3.85766
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.16840 0.00020
|
|
2 2S 0.00000 0.00000 0.00000 0.04620 0.00001
|
|
3 3S 0.00000 0.00000 0.00000 -1.49745 0.00187
|
|
4 4S 0.00000 0.00000 0.00000 -4.78627 0.00596
|
|
5 5S 0.00000 0.00000 0.00000 4.99399 -0.00616
|
|
6 6S 0.00000 0.00000 0.00000 -1.71052 0.00204
|
|
7 7PX 0.00000 0.00000 0.39912 0.00000 0.00000
|
|
8 7PY 0.00000 0.39912 0.00000 0.00000 0.00000
|
|
9 7PZ 0.39762 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.24716 0.00000 0.00000
|
|
11 8PY 0.00000 0.24716 0.00000 0.00000 0.00000
|
|
12 8PZ 0.25017 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -2.17973 0.00000 0.00000
|
|
14 9PY 0.00000 -2.17973 0.00000 0.00000 0.00000
|
|
15 9PZ -2.17531 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 2.45363 0.00000 0.00000
|
|
17 10PY 0.00000 2.45363 0.00000 0.00000 0.00000
|
|
18 10PZ 2.45320 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.93832 0.00000 0.00000
|
|
20 11PY 0.00000 -0.93832 0.00000 0.00000 0.00000
|
|
21 11PZ -0.93617 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.01764 -0.04341
|
|
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 0.03282 0.10306
|
|
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 -0.02529 -0.10311
|
|
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 -0.10474 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.07233 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.07233 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 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00104 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 0.00020 0.99785
|
|
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
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 3.86197 3.86197 3.87466 3.87466 3.89524
|
|
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 0.00000
|
|
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 -0.03824 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.03824 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.02430 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.02430 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.09070 0.00000 0.00000 0.00000
|
|
29 13D-1 0.09070 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.05745 0.00000
|
|
31 13D-2 0.00000 0.00000 0.05745 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.09112 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.09112 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.05846 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.05846 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 0.99832 0.00000 0.00000 0.00000
|
|
53 17G-1 0.99832 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.99931 0.00000
|
|
55 17G-2 0.00000 0.00000 0.99931 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 1.00000
|
|
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
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.89524 3.92325 3.92325 4.06257 4.07420
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00261 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.02476 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.07839 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.08142 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.02756 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.69678 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 -0.69681
|
|
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 1.74525 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 1.74605
|
|
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 -1.55249 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 -1.55341
|
|
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 -0.06459 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 -0.05702
|
|
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 1.00000 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 1.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.07420 4.11003 4.11003 4.21392 4.22090
|
|
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 0.00298
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00756
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.00937 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.00399
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.00639 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00631
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00602 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00102
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00188 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.69681 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 -0.69631 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.69631 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 1.74605 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 1.74700 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 1.74700 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 -1.55341 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 -1.55490 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -1.55490 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.69758 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 -0.69732
|
|
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 1.26458 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 1.26460
|
|
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 -0.05702 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 -0.03649 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.03649 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
|
|
51 52 53 54 55
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 4.22090 4.24184 4.24184 4.27623 4.27623
|
|
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 0.00298 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 -0.00756 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 -0.00399 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 0.00631 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 -0.00102 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 -0.69732 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 -0.69670 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.69670 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.69573 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.69573
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 1.26460 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 1.26458 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 1.26458 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 1.26449 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 1.26449
|
|
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
|
|
56 57 58 59
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 5.91279 5.96156 5.96156 21.89445
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.69938
|
|
2 2S 0.00000 0.00000 0.00000 4.14435
|
|
3 3S 0.00000 0.00000 0.00000 6.35627
|
|
4 4S 0.00000 0.00000 0.00000 4.71087
|
|
5 5S 0.00000 0.00000 0.00000 -3.16975
|
|
6 6S 0.00000 0.00000 0.00000 0.90801
|
|
7 7PX 0.00000 0.00000 -0.07343 0.00000
|
|
8 7PY 0.00000 -0.07343 0.00000 0.00000
|
|
9 7PZ -0.07087 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -2.29149 0.00000
|
|
11 8PY 0.00000 -2.29149 0.00000 0.00000
|
|
12 8PZ -2.29118 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 2.96130 0.00000
|
|
14 9PY 0.00000 2.96130 0.00000 0.00000
|
|
15 9PZ 2.95756 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.54976 0.00000
|
|
17 10PY 0.00000 -1.54976 0.00000 0.00000
|
|
18 10PZ -1.54905 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.46166 0.00000
|
|
20 11PY 0.00000 0.46166 0.00000 0.00000
|
|
21 11PZ 0.46215 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00055
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 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 0.00000 0.00000 -0.00073
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 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 0.00000 0.00000 0.00019
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 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 0.00240 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00194 0.00000
|
|
39 15F-1 0.00000 0.00194 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 -0.00595 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00482 0.00000
|
|
46 16F-1 0.00000 -0.00482 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 0.00000 0.00000 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
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08677
|
|
2 2S -0.14527 0.22859
|
|
3 3S 0.19967 -0.33473 0.54941
|
|
4 4S 0.01006 -0.02310 0.09919 0.07454
|
|
5 5S 0.05976 -0.10928 0.31480 0.18205 0.45721
|
|
6 6S 0.02353 -0.04386 0.12976 0.07683 0.19241
|
|
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 -0.00055 0.00100 -0.00278 -0.00155 -0.00391
|
|
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 0.00033 -0.00055 0.00094 0.00021 0.00063
|
|
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 -0.00047 0.00079 -0.00135 -0.00029 -0.00088
|
|
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 -0.00001 0.00000 -0.00001
|
|
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
|
|
6 7 8 9 10
|
|
6 6S 0.08100
|
|
7 7PX 0.00000 0.99147
|
|
8 7PY 0.00000 0.00000 0.99147
|
|
9 7PZ 0.00000 0.00000 0.00000 0.99341
|
|
10 8PX 0.00000 0.09771 0.00000 0.00000 0.01286
|
|
11 8PY 0.00000 0.00000 0.09771 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.10103 0.00000
|
|
13 9PX 0.00000 -0.08783 0.00000 0.00000 0.01250
|
|
14 9PY 0.00000 0.00000 -0.08783 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.09502 0.00000
|
|
16 10PX 0.00000 -0.12834 0.00000 0.00000 0.01497
|
|
17 10PY 0.00000 0.00000 -0.12834 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.13690 0.00000
|
|
19 11PX 0.00000 -0.06016 0.00000 0.00000 0.00700
|
|
20 11PY 0.00000 0.00000 -0.06016 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.05110 0.00000
|
|
22 12D 0 -0.00164 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 0.00026 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 -0.00036 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 -0.00412 0.00000
|
|
38 15F+1 0.00000 -0.00166 0.00000 0.00000 0.00014
|
|
39 15F-1 0.00000 0.00000 -0.00166 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 -0.00112 0.00000
|
|
45 16F+1 0.00000 -0.00014 0.00000 0.00000 0.00011
|
|
46 16F-1 0.00000 0.00000 -0.00014 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
|
|
11 12 13 14 15
|
|
11 8PY 0.01286
|
|
12 8PZ 0.00000 0.01331
|
|
13 9PX 0.00000 0.00000 0.14643
|
|
14 9PY 0.01250 0.00000 0.00000 0.14643
|
|
15 9PZ 0.00000 0.01162 0.00000 0.00000 0.15820
|
|
16 10PX 0.00000 0.00000 0.19240 0.00000 0.00000
|
|
17 10PY 0.01497 0.00000 0.00000 0.19240 0.00000
|
|
18 10PZ 0.00000 0.01390 0.00000 0.00000 0.20802
|
|
19 11PX 0.00000 0.00000 0.09005 0.00000 0.00000
|
|
20 11PY 0.00700 0.00000 0.00000 0.09005 0.00000
|
|
21 11PZ 0.00000 0.00512 0.00000 0.00000 0.07717
|
|
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 0.00036 0.00000 0.00000 0.00582
|
|
38 15F+1 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
39 15F-1 0.00014 0.00000 0.00000 0.00215 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
|
|
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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 0.00000 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
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53 17G-1 0.00000 0.00000 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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16 17 18 19 20
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16 10PX 0.25298
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17 10PY 0.00000 0.25298
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|
18 10PZ 0.00000 0.00000 0.27368
|
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19 11PX 0.11841 0.00000 0.00000 0.05542
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20 11PY 0.00000 0.11841 0.00000 0.00000 0.05542
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21 11PZ 0.00000 0.00000 0.10153 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
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00766 0.00000 0.00000
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38 15F+1 0.00284 0.00000 0.00000 0.00133 0.00000
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39 15F-1 0.00000 0.00284 0.00000 0.00000 0.00133
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00325 0.00000 0.00000
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45 16F+1 0.00109 0.00000 0.00000 0.00051 0.00000
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46 16F-1 0.00000 0.00109 0.00000 0.00000 0.00051
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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 0.00000 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
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53 17G-1 0.00000 0.00000 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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21 22 23 24 25
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21 11PZ 0.03767
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22 12D 0 0.00000 0.00003
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23 12D+1 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00284 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
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 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 0.00120 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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26 27 28 29 30
|
|
26 12D-2 0.00000
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27 13D 0 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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31 32 33 34 35
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31 13D-2 0.00000
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32 14D 0 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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36 37 38 39 40
|
|
36 14D-2 0.00000
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37 15F 0 0.00000 0.00021
|
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38 15F+1 0.00000 0.00000 0.00003
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39 15F-1 0.00000 0.00000 0.00000 0.00003
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00009 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00001 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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41 42 43 44 45
|
|
41 15F-2 0.00000
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|
42 15F+3 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00000 0.00000 0.00004
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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46 47 48 49 50
|
|
46 16F-1 0.00000
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|
47 16F+2 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000
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49 16F+3 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 0.00000 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
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53 17G-1 0.00000 0.00000 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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|
51 52 53 54 55
|
|
51 17G 0 0.00000
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52 17G+1 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000
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54 17G+2 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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|
56 57 58 59
|
|
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
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08677
|
|
2 2S -0.14527 0.22859
|
|
3 3S 0.19967 -0.33473 0.54941
|
|
4 4S 0.01006 -0.02310 0.09919 0.07454
|
|
5 5S 0.05976 -0.10928 0.31480 0.18205 0.45721
|
|
6 6S 0.02353 -0.04386 0.12976 0.07683 0.19241
|
|
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 -0.00055 0.00100 -0.00278 -0.00155 -0.00391
|
|
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 0.00033 -0.00055 0.00094 0.00021 0.00063
|
|
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 -0.00047 0.00079 -0.00135 -0.00029 -0.00088
|
|
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
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|
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 -0.00001 0.00000 -0.00001
|
|
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
|
|
6 7 8 9 10
|
|
6 6S 0.08100
|
|
7 7PX 0.00000 0.99147
|
|
8 7PY 0.00000 0.00000 0.99147
|
|
9 7PZ 0.00000 0.00000 0.00000 0.92405
|
|
10 8PX 0.00000 0.09771 0.00000 0.00000 0.01286
|
|
11 8PY 0.00000 0.00000 0.09771 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.10798 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
|
|
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
|
|
56 57 58 59
|
|
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
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17355
|
|
2 2S -0.06236 0.45718
|
|
3 3S -0.12486 0.61605 1.09882
|
|
4 4S 0.00252 -0.02549 -0.15165 0.14909
|
|
5 5S 0.00845 -0.07453 -0.32629 0.32479 0.91443
|
|
6 6S 0.00171 -0.01612 -0.07658 0.09478 0.33200
|
|
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
|
|
6 7 8 9 10
|
|
6 6S 0.16200
|
|
7 7PX 0.00000 1.98295
|
|
8 7PY 0.00000 0.00000 1.98295
|
|
9 7PZ 0.00000 0.00000 0.00000 1.91746
|
|
10 8PX 0.00000 0.05008 0.00000 0.00000 0.02571
|
|
11 8PY 0.00000 0.00000 0.05008 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.05357 0.00000
|
|
13 9PX 0.00000 -0.05159 0.00000 0.00000 0.02080
|
|
14 9PY 0.00000 0.00000 -0.05159 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.02506 0.00000
|
|
16 10PX 0.00000 -0.02873 0.00000 0.00000 0.01332
|
|
17 10PY 0.00000 0.00000 -0.02873 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.01523 0.00000
|
|
19 11PX 0.00000 -0.00429 0.00000 0.00000 0.00233
|
|
20 11PY 0.00000 0.00000 -0.00429 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00182 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
|
|
11 12 13 14 15
|
|
11 8PY 0.02571
|
|
12 8PZ 0.00000 0.02593
|
|
13 9PX 0.00000 0.00000 0.29287
|
|
14 9PY 0.02080 0.00000 0.00000 0.29287
|
|
15 9PZ 0.00000 0.01062 0.00000 0.00000 0.15830
|
|
16 10PX 0.00000 0.00000 0.29613 0.00000 0.00000
|
|
17 10PY 0.01332 0.00000 0.00000 0.29613 0.00000
|
|
18 10PZ 0.00000 0.00623 0.00000 0.00000 0.16009
|
|
19 11PX 0.00000 0.00000 0.06585 0.00000 0.00000
|
|
20 11PY 0.00233 0.00000 0.00000 0.06585 0.00000
|
|
21 11PZ 0.00000 0.00085 0.00000 0.00000 0.02821
|
|
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
|
|
16 17 18 19 20
|
|
16 10PX 0.50596
|
|
17 10PY 0.00000 0.50596
|
|
18 10PZ 0.00000 0.00000 0.27368
|
|
19 11PX 0.17688 0.00000 0.00000 0.11084
|
|
20 11PY 0.00000 0.17688 0.00000 0.00000 0.11084
|
|
21 11PZ 0.00000 0.00000 0.07584 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
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|
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 0.00000
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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
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.03767
|
|
22 12D 0 0.00000 0.00007
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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
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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
|
|
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 0.00000
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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
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 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 0.00000 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 0.00000
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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
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00001
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 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
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00021
|
|
38 15F+1 0.00000 0.00000 0.00006
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00006
|
|
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 0.00006 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00001 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
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00004
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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
|
|
46 47 48 49 50
|
|
46 16F-1 0.00001
|
|
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
|
|
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
|
|
56 57 58 59
|
|
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
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99902 0.99951 0.99951 0.00000
|
|
2 2S 0.89474 0.44737 0.44737 0.00000
|
|
3 3S 1.03549 0.51774 0.51774 0.00000
|
|
4 4S 0.39405 0.19702 0.19702 0.00000
|
|
5 5S 1.17886 0.58943 0.58943 0.00000
|
|
6 6S 0.49779 0.24889 0.24889 0.00000
|
|
7 7PX 1.94841 0.97421 0.97421 0.00000
|
|
8 7PY 1.94841 0.97421 0.97421 0.00000
|
|
9 7PZ 1.92892 0.97425 0.95467 0.01957
|
|
10 8PX 0.11225 0.05613 0.05613 0.00000
|
|
11 8PY 0.11225 0.05613 0.05613 0.00000
|
|
12 8PZ 0.09720 0.05592 0.04128 0.01464
|
|
13 9PX 0.62407 0.31203 0.31203 0.00000
|
|
14 9PY 0.62407 0.31203 0.31203 0.00000
|
|
15 9PZ 0.33216 0.32827 0.00390 0.32437
|
|
16 10PX 0.96356 0.48178 0.48178 0.00000
|
|
17 10PY 0.96356 0.48178 0.48178 0.00000
|
|
18 10PZ 0.50061 0.50046 0.00015 0.50031
|
|
19 11PX 0.35161 0.17580 0.17580 0.00000
|
|
20 11PY 0.35161 0.17580 0.17580 0.00000
|
|
21 11PZ 0.14075 0.14075 0.00000 0.14074
|
|
22 12D 0 0.00006 0.00003 0.00003 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 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 -0.00001 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 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 0.00001 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 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 0.00027 0.00027 0.00000 0.00027
|
|
38 15F+1 0.00008 0.00004 0.00004 0.00000
|
|
39 15F-1 0.00008 0.00004 0.00004 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 0.00009 0.00009 0.00000 0.00009
|
|
45 16F+1 0.00002 0.00001 0.00001 0.00000
|
|
46 16F-1 0.00002 0.00001 0.00001 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 0.00000 0.00000 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
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Cl 17.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Cl 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.6125
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.1136 YY= -13.1136 ZZ= -10.9125
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7337 YY= -0.7337 ZZ= 1.4674
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.2814 YYYY= -15.2814 ZZZZ= -10.7905 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0938 XXZZ= -4.3447 YYZZ= -4.3447
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.094354309959D+03 KE= 4.594840398078D+02
|
|
Symmetry AG KE= 3.240831699008D+02
|
|
Symmetry B1G KE=-3.721787189718D-54
|
|
Symmetry B2G KE= 4.268133790063D-37
|
|
Symmetry B3G KE= 4.268133790063D-37
|
|
Symmetry AU KE= 2.351609246043D-36
|
|
Symmetry B1U KE= 4.359471884018D+01
|
|
Symmetry B2U KE= 4.590307553340D+01
|
|
Symmetry B3U KE= 4.590307553340D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -104.889207 137.137078
|
|
2 (A1G)--O -10.612369 21.798522
|
|
3 (T1U)--O -8.096992 20.669883
|
|
4 (T1U)--O -8.073467 20.669883
|
|
5 (T1U)--O -8.073467 20.601906
|
|
6 (A1G)--O -1.131458 3.105986
|
|
7 O -0.569285 2.281655
|
|
8 O -0.506474 2.281655
|
|
9 O -0.506474 2.390906
|
|
10 V 0.320633 0.903684
|
|
11 V 0.343260 0.978533
|
|
12 V 0.343260 0.978533
|
|
13 V 0.390128 1.355276
|
|
14 V 0.457629 1.067509
|
|
15 V 0.470520 1.063159
|
|
16 V 0.470520 1.063159
|
|
17 V 0.502188 1.061359
|
|
18 V 0.502188 1.061359
|
|
19 V 1.486957 1.859863
|
|
20 V 1.493750 2.889339
|
|
21 V 1.500056 1.838745
|
|
22 V 1.500056 1.838745
|
|
23 V 1.500354 2.891325
|
|
24 V 1.500354 2.891325
|
|
25 (A2U)--V 1.517222 1.822276
|
|
26 V 1.517222 1.822276
|
|
27 V 1.538526 2.893047
|
|
28 V 1.538526 2.893047
|
|
29 V 1.543649 1.821661
|
|
30 V 1.543649 1.821661
|
|
31 V 1.590500 4.315930
|
|
32 V 1.635785 4.356738
|
|
33 V 1.635785 4.356738
|
|
34 V 2.365501 8.322162
|
|
35 V 3.857662 4.560519
|
|
36 V 3.861967 4.557907
|
|
37 V 3.861967 4.557907
|
|
38 V 3.874662 4.552405
|
|
39 V 3.874662 4.552405
|
|
40 V 3.895245 4.548500
|
|
41 V 3.895245 4.548500
|
|
42 V 3.923250 4.548500
|
|
43 V 3.923250 4.548500
|
|
44 V 4.062566 6.986141
|
|
45 V 4.074204 6.988579
|
|
46 V 4.074204 6.988579
|
|
47 V 4.110032 6.994159
|
|
48 V 4.110032 6.994159
|
|
49 V 4.213923 5.786948
|
|
50 V 4.220904 5.786805
|
|
51 V 4.220904 5.786805
|
|
52 V 4.241836 5.786861
|
|
53 (A2U)--V 4.241836 5.786861
|
|
54 V 4.276234 5.787476
|
|
55 V 4.276234 5.787476
|
|
56 (T1U)--V 5.912790 13.412724
|
|
57 (T1U)--V 5.961562 13.359604
|
|
58 (T1U)--V 5.961562 13.359604
|
|
59 (A1G)--V 21.894446 36.654937
|
|
Total kinetic energy from orbitals= 4.618749461915D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.790131 -2.790131 5.580262
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -2.7901 -146.029 -52.107 -48.710 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -2.7901 -146.029 -52.107 -48.710 0.0000 1.0000 0.0000
|
|
Bcc 5.5803 292.058 104.213 97.420 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Mar 29 13:23:19 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Cl1(2)\LOOS\29-Mar-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
|
|
\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832372\MP2=-459.7266699\MP3
|
|
=-459.7456822\PUHF=-459.4832372\PMP2-0=-459.7266699\MP4SDQ=-459.745767
|
|
3\CCSD=-459.7452927\CCSD(T)=-459.7536299\RMSD=4.477e-09\PG=OH [O(Cl1)]
|
|
\\@
|
|
|
|
|
|
GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE
|
|
ABOUT THINGS THAT MATTER
|
|
|
|
-- MAX BEERBOHM
|
|
Job cpu time: 0 days 0 hours 5 minutes 18.1 seconds.
|
|
File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 13:23:20 2019.
|