2505 lines
155 KiB
Plaintext
2505 lines
155 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Cl2.inp
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Output=Cl2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103058.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103059.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ 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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Cl
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Cl 1 R
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Variables:
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R 2.01648
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 35
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AtmWgt= 34.9688527 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 -8.1650000
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NMagM= 0.8218740 0.8218740
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AtZNuc= 17.0000000 17.0000000
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Leave Link 101 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 2.016482
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---------------------------------------------------------------------
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Stoichiometry Cl2
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Framework group D*H[C*(Cl.Cl)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 1.008241
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2 17 0 0.000000 0.000000 -1.008241
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
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Leave Link 202 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 20 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714
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0.1938000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714
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0.6080000000D-01 0.1000000000D+01
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Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714
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0.1620000000D+00 0.1000000000D+01
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Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714
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0.4660000000D-01 0.1000000000D+01
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Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714
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0.6000000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714
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0.1960000000D+00 0.1000000000D+01
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Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.905299592714
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.905299592714
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.905299592714
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.905299592714
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0.1938000000D+00 0.1000000000D+01
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Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.905299592714
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0.6080000000D-01 0.1000000000D+01
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Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.905299592714
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.905299592714
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.905299592714
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0.1620000000D+00 0.1000000000D+01
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Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.905299592714
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0.4660000000D-01 0.1000000000D+01
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Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.905299592714
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0.6000000000D+00 0.1000000000D+01
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Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.905299592714
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0.1960000000D+00 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 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 15 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 6 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 13 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
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17 alpha electrons 17 beta electrons
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nuclear repulsion energy 75.8410911085 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 54 RedAO= T EigKep= 4.55D-03 NBF= 13 2 6 6 2 13 6 6
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NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
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Leave Link 302 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 3.4
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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 Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -918.068252459974
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
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(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
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(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG)
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(SGU) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG)
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(DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 4.1
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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=2010784.
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IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317
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LenX= 13421440317 LenY= 13421436512
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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
|
|
NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -918.936613596804
|
|
DIIS: error= 4.12D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -918.936613596804 IErMin= 1 ErrMin= 4.12D-02
|
|
ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-02 BMatP= 9.18D-02
|
|
IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
GapD= 0.460 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=3.40D-03 MaxDP=3.49D-02 OVMax= 3.34D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -918.964175963010 Delta-E= -0.027562366207 Rises=F Damp=F
|
|
DIIS: error= 6.09D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -918.964175963010 IErMin= 2 ErrMin= 6.09D-03
|
|
ErrMax= 6.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 9.18D-02
|
|
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02
|
|
Coeff-Com: 0.367D-01 0.963D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.345D-01 0.966D+00
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=9.66D-04 MaxDP=1.06D-02 DE=-2.76D-02 OVMax= 1.54D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -918.965900647851 Delta-E= -0.001724684841 Rises=F Damp=F
|
|
DIIS: error= 3.15D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -918.965900647851 IErMin= 3 ErrMin= 3.15D-03
|
|
ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.60D-03
|
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02
|
|
Coeff-Com: -0.118D-01 0.184D+00 0.828D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.114D-01 0.178D+00 0.833D+00
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=2.07D-04 MaxDP=1.99D-03 DE=-1.72D-03 OVMax= 2.89D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -918.966098622808 Delta-E= -0.000197974957 Rises=F Damp=F
|
|
DIIS: error= 4.36D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -918.966098622808 IErMin= 4 ErrMin= 4.36D-04
|
|
ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.64D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03
|
|
Coeff-Com: 0.607D-03-0.785D-01-0.140D+00 0.122D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.604D-03-0.781D-01-0.139D+00 0.122D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=7.94D-05 MaxDP=6.21D-04 DE=-1.98D-04 OVMax= 1.16D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -918.966109461336 Delta-E= -0.000010838527 Rises=F Damp=F
|
|
DIIS: error= 8.80D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -918.966109461336 IErMin= 5 ErrMin= 8.80D-05
|
|
ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 5.12D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01
|
|
Coeff: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=6.37D-06 MaxDP=6.38D-05 DE=-1.08D-05 OVMax= 1.52D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -918.966109604552 Delta-E= -0.000000143216 Rises=F Damp=F
|
|
DIIS: error= 1.13D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -918.966109604552 IErMin= 6 ErrMin= 1.13D-05
|
|
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 7.15D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01
|
|
Coeff: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=1.99D-06 MaxDP=2.41D-05 DE=-1.43D-07 OVMax= 3.49D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -918.966109610577 Delta-E= -0.000000006024 Rises=F Damp=F
|
|
DIIS: error= 1.56D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -918.966109610577 IErMin= 7 ErrMin= 1.56D-06
|
|
ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.67D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00
|
|
Coeff-Com: 0.118D+01
|
|
Coeff: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00
|
|
Coeff: 0.118D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=2.70D-07 MaxDP=2.24D-06 DE=-6.02D-09 OVMax= 6.17D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -918.966109610708 Delta-E= -0.000000000132 Rises=F Damp=F
|
|
DIIS: error= 1.67D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -918.966109610708 IErMin= 8 ErrMin= 1.67D-07
|
|
ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-13 BMatP= 4.49D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01
|
|
Coeff-Com: -0.326D+00 0.129D+01
|
|
Coeff: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01
|
|
Coeff: -0.326D+00 0.129D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=3.14D-08 MaxDP=2.71D-07 DE=-1.32D-10 OVMax= 7.19D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -918.966109610704 Delta-E= 0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 2.51D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 8 EnMin= -918.966109610708 IErMin= 9 ErrMin= 2.51D-08
|
|
ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 8.57D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02
|
|
Coeff-Com: 0.711D-01-0.352D+00 0.129D+01
|
|
Coeff: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02
|
|
Coeff: 0.711D-01-0.352D+00 0.129D+01
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=3.79D-09 MaxDP=3.98D-08 DE= 4.09D-12 OVMax= 1.08D-07
|
|
|
|
SCF Done: E(ROHF) = -918.966109611 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.38D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.189894129917D+02 PE=-2.339707896189D+03 EE= 4.259112824779D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 15.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.10D-04
|
|
Largest core mixing into a valence orbital is 1.81D-04
|
|
Largest valence mixing into a core orbital is 3.10D-04
|
|
Largest core mixing into a valence orbital is 1.81D-04
|
|
Range of M.O.s used for correlation: 11 54
|
|
NBasis= 54 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
|
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
|
|
Singles contribution to E2= -0.2132475827D-15
|
|
Leave Link 801 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421531486
|
|
LASXX= 33515 LTotXX= 33515 LenRXX= 70823
|
|
LTotAB= 37308 MaxLAS= 293524 LenRXY= 0
|
|
NonZer= 104338 LenScr= 720896 LnRSAI= 293524
|
|
LnScr1= 786432 LExtra= 0 Total= 1871675
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421531486
|
|
LASXX= 33515 LTotXX= 33515 LenRXX= 59970
|
|
LTotAB= 26455 MaxLAS= 293524 LenRXY= 0
|
|
NonZer= 93485 LenScr= 720896 LnRSAI= 293524
|
|
LnScr1= 786432 LExtra= 0 Total= 1860822
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1637270141D-01 E2= -0.3878681542D-01
|
|
alpha-beta T2 = 0.8862395971D-01 E2= -0.2159398751D+00
|
|
beta-beta T2 = 0.1637270141D-01 E2= -0.3878681542D-01
|
|
ANorm= 0.1058947290D+01
|
|
E2 = -0.2935135059D+00 EUMP2 = -0.91925962311664D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.91896610961D+03 E(PMP2)= -0.91925962312D+03
|
|
Leave Link 804 at Thu Apr 4 18:41:24 2019, MaxMem= 13421772800 cpu: 6.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 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=1930757.
|
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.32959514D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.9853453D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2860373256
|
|
E3= -0.25287929D-01 EROMP3= -0.91928491105D+03
|
|
E4(SDQ)= -0.46688413D-03 ROMP4(SDQ)= -0.91928537793D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.28584192 E(Corr)= -919.25195153
|
|
NORM(A)= 0.10555632D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.0457974D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2943842190
|
|
DE(Corr)= -0.31082567 E(CORR)= -919.27693528 Delta=-2.50D-02
|
|
NORM(A)= 0.10588307D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0066108D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3025201443
|
|
DE(Corr)= -0.31287906 E(CORR)= -919.27898867 Delta=-2.05D-03
|
|
NORM(A)= 0.10627566D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0836486D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3186220654
|
|
DE(Corr)= -0.31478358 E(CORR)= -919.28089319 Delta=-1.90D-03
|
|
NORM(A)= 0.10717852D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.9512968D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3188005694
|
|
DE(Corr)= -0.31894427 E(CORR)= -919.28505388 Delta=-4.16D-03
|
|
NORM(A)= 0.10719911D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2862953D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3190562165
|
|
DE(Corr)= -0.31898795 E(CORR)= -919.28509756 Delta=-4.37D-05
|
|
NORM(A)= 0.10721766D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.6438874D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3190549740
|
|
DE(Corr)= -0.31905527 E(CORR)= -919.28516488 Delta=-6.73D-05
|
|
NORM(A)= 0.10721817D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.6022663D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3190557812
|
|
DE(Corr)= -0.31905615 E(CORR)= -919.28516576 Delta=-8.85D-07
|
|
NORM(A)= 0.10721811D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2440920D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3190552038
|
|
DE(Corr)= -0.31905530 E(CORR)= -919.28516492 Delta= 8.49D-07
|
|
NORM(A)= 0.10721809D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.5903327D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3190556209
|
|
DE(Corr)= -0.31905551 E(CORR)= -919.28516513 Delta=-2.10D-07
|
|
NORM(A)= 0.10721811D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4311711D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3190556314
|
|
DE(Corr)= -0.31905560 E(CORR)= -919.28516521 Delta=-8.33D-08
|
|
NORM(A)= 0.10721812D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3526698D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3190556712
|
|
DE(Corr)= -0.31905566 E(CORR)= -919.28516527 Delta=-6.00D-08
|
|
NORM(A)= 0.10721812D+01
|
|
CI/CC converged in 12 iterations to DelEn=-6.00D-08 Conv= 1.00D-07 ErrA1= 4.35D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.05D-02
|
|
Time for triples= 4767.42 seconds.
|
|
T4(CCSD)= -0.96568031D-02
|
|
T5(CCSD)= 0.17825992D-03
|
|
CCSD(T)= -0.91929464381D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:45:06 2019, MaxMem= 13421772800 cpu: 5145.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG)
|
|
(SGG) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
|
|
(DLTU) (PIG) (PIG) (SGU) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190
|
|
Alpha occ. eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665
|
|
Alpha occ. eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805
|
|
Alpha occ. eigenvalues -- -0.44913 -0.44913
|
|
Alpha virt. eigenvalues -- 0.01313 0.11755 0.12325 0.13302 0.13302
|
|
Alpha virt. eigenvalues -- 0.15823 0.16210 0.16210 0.29669 0.39615
|
|
Alpha virt. eigenvalues -- 0.39615 0.39965 0.39965 0.52422 0.53239
|
|
Alpha virt. eigenvalues -- 0.53239 0.68282 0.68282 0.70090 0.87082
|
|
Alpha virt. eigenvalues -- 0.87082 0.97078 0.98940 0.98940 1.03775
|
|
Alpha virt. eigenvalues -- 1.16511 1.33769 1.34452 1.34452 1.34572
|
|
Alpha virt. eigenvalues -- 1.34572 1.39345 1.39345 1.45251 1.45251
|
|
Alpha virt. eigenvalues -- 1.55985 1.83121
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190
|
|
1 1 Cl 1S 0.70812 0.70813 -0.19740 -0.19728 -0.00125
|
|
2 2S -0.00351 -0.00343 0.73333 0.73457 0.00458
|
|
3 3S 0.00063 0.00084 0.02617 0.02944 -0.00070
|
|
4 4S -0.00046 -0.00114 -0.00994 -0.02146 0.00019
|
|
5 5S 0.00012 0.00001 0.00230 0.00049 -0.00006
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00004 -0.00004 -0.00407 -0.00408 0.70626
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.00002 -0.00106 -0.00101 0.00231
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00062 0.00032 0.01080 0.00037
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00001 -0.00003 -0.00020 -0.00058 -0.00019
|
|
18 10D 0 0.00001 0.00001 0.00036 0.00043 -0.00055
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00001 -0.00027 -0.00057 -0.00469 0.00028
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.70812 -0.70813 -0.19740 0.19728 -0.00125
|
|
29 2S -0.00351 0.00343 0.73333 -0.73457 0.00458
|
|
30 3S 0.00063 -0.00084 0.02617 -0.02944 -0.00070
|
|
31 4S -0.00046 0.00114 -0.00994 0.02146 0.00019
|
|
32 5S 0.00012 -0.00001 0.00230 -0.00049 -0.00006
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00004 -0.00004 0.00407 -0.00408 -0.70626
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00002 0.00106 -0.00101 -0.00231
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00062 -0.00032 0.01080 -0.00037
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00001 -0.00003 0.00020 -0.00058 0.00019
|
|
45 10D 0 0.00001 -0.00001 0.00036 -0.00043 -0.00055
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00001 0.00027 -0.00057 0.00469 0.00028
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
|
Eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665
|
|
1 1 Cl 1S -0.00123 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00432 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00094 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00136 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.70700 0.00000 0.00000 0.70703
|
|
7 6PY 0.00000 0.00000 0.70700 0.70703 0.00000
|
|
8 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00004 0.00000 0.00000 -0.00014
|
|
10 7PY 0.00000 0.00000 -0.00004 -0.00014 0.00000
|
|
11 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00133 0.00000 0.00000 0.00164
|
|
13 8PY 0.00000 0.00000 0.00133 0.00164 0.00000
|
|
14 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.00037 0.00000 0.00000 -0.00070
|
|
16 9PY 0.00000 0.00000 -0.00037 -0.00070 0.00000
|
|
17 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00031 0.00000 0.00000 -0.00024
|
|
20 10D-1 0.00000 0.00000 -0.00031 -0.00024 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00057 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00018 0.00000 0.00000 -0.00005
|
|
25 11D-1 0.00000 0.00000 0.00018 -0.00005 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00123 0.00000 0.00000 0.00000 0.00000
|
|
29 2S -0.00432 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00094 0.00000 0.00000 0.00000 0.00000
|
|
31 4S -0.00136 0.00000 0.00000 0.00000 0.00000
|
|
32 5S -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.70700 0.00000 0.00000 -0.70703
|
|
34 6PY 0.00000 0.00000 0.70700 -0.70703 0.00000
|
|
35 6PZ 0.70641 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 -0.00004 0.00000 0.00000 0.00014
|
|
37 7PY 0.00000 0.00000 -0.00004 0.00014 0.00000
|
|
38 7PZ 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00133 0.00000 0.00000 -0.00164
|
|
40 8PY 0.00000 0.00000 0.00133 -0.00164 0.00000
|
|
41 8PZ -0.00065 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 -0.00037 0.00000 0.00000 0.00070
|
|
43 9PY 0.00000 0.00000 -0.00037 0.00070 0.00000
|
|
44 9PZ -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00026 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00031 0.00000 0.00000 -0.00024
|
|
47 10D-1 0.00000 0.00000 0.00031 -0.00024 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00057 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 -0.00018 0.00000 0.00000 -0.00005
|
|
52 11D-1 0.00000 0.00000 -0.00018 -0.00005 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805
|
|
1 1 Cl 1S 0.05637 0.06063 0.01601 0.00000 0.00000
|
|
2 2S -0.20319 -0.21888 -0.05177 0.00000 0.00000
|
|
3 3S 0.33781 0.37055 0.11202 0.00000 0.00000
|
|
4 4S 0.34299 0.43137 0.13894 0.00000 0.00000
|
|
5 5S -0.00164 0.02805 0.02925 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18514
|
|
7 6PY 0.00000 0.00000 0.00000 -0.18514 0.00000
|
|
8 6PZ 0.04173 -0.03203 -0.18632 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.45180
|
|
10 7PY 0.00000 0.00000 0.00000 0.45180 0.00000
|
|
11 7PZ -0.08985 0.07410 0.44163 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.29903
|
|
13 8PY 0.00000 0.00000 0.00000 0.29903 0.00000
|
|
14 8PZ -0.03357 0.00426 0.26528 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00595
|
|
16 9PY 0.00000 0.00000 0.00000 0.00595 0.00000
|
|
17 9PZ 0.00779 -0.00239 -0.01027 0.00000 0.00000
|
|
18 10D 0 0.03080 -0.01105 -0.05970 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02707
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.02707 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00249 0.00644 -0.02194 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01174
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.01174 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.05637 -0.06063 0.01601 0.00000 0.00000
|
|
29 2S -0.20319 0.21888 -0.05177 0.00000 0.00000
|
|
30 3S 0.33781 -0.37055 0.11202 0.00000 0.00000
|
|
31 4S 0.34299 -0.43137 0.13894 0.00000 0.00000
|
|
32 5S -0.00164 -0.02805 0.02925 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.18514
|
|
34 6PY 0.00000 0.00000 0.00000 -0.18514 0.00000
|
|
35 6PZ -0.04173 -0.03203 0.18632 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.45180
|
|
37 7PY 0.00000 0.00000 0.00000 0.45180 0.00000
|
|
38 7PZ 0.08985 0.07410 -0.44163 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.29903
|
|
40 8PY 0.00000 0.00000 0.00000 0.29903 0.00000
|
|
41 8PZ 0.03357 0.00426 -0.26528 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00595
|
|
43 9PY 0.00000 0.00000 0.00000 0.00595 0.00000
|
|
44 9PZ -0.00779 -0.00239 0.01027 0.00000 0.00000
|
|
45 10D 0 0.03080 0.01105 -0.05970 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.02707
|
|
47 10D-1 0.00000 0.00000 0.00000 0.02707 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00249 -0.00644 -0.02194 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.01174
|
|
52 11D-1 0.00000 0.00000 0.00000 0.01174 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- -0.44913 -0.44913 0.01313 0.11755 0.12325
|
|
1 1 Cl 1S 0.00000 0.00000 0.01948 -0.00417 -0.01093
|
|
2 2S 0.00000 0.00000 -0.06553 0.02323 0.07387
|
|
3 3S 0.00000 0.00000 0.13631 -0.01515 -0.02256
|
|
4 4S 0.00000 0.00000 0.22517 -0.22543 -0.56848
|
|
5 5S 0.00000 0.00000 0.95438 2.70852 0.93202
|
|
6 6PX -0.19879 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.19879 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.15585 -0.11567 0.02890
|
|
9 7PX 0.49416 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.49416 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.38205 0.29273 -0.05773
|
|
12 8PX 0.37060 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.37060 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.48714 0.18608 -0.21070
|
|
15 9PX 0.03318 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.03318 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.69640 -1.73964 0.79785
|
|
18 10D 0 0.00000 0.00000 -0.05035 0.01612 0.01053
|
|
19 10D+1 0.01312 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01312 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.01074 0.17910 -0.01547
|
|
24 11D+1 0.00400 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00400 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.01948 0.00417 -0.01093
|
|
29 2S 0.00000 0.00000 0.06553 -0.02323 0.07387
|
|
30 3S 0.00000 0.00000 -0.13631 0.01515 -0.02256
|
|
31 4S 0.00000 0.00000 -0.22517 0.22543 -0.56848
|
|
32 5S 0.00000 0.00000 -0.95438 -2.70852 0.93202
|
|
33 6PX 0.19879 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.19879 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.15585 -0.11567 -0.02890
|
|
36 7PX -0.49416 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 -0.49416 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.38205 0.29273 0.05773
|
|
39 8PX -0.37060 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 -0.37060 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.48714 0.18608 0.21070
|
|
42 9PX -0.03318 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.03318 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.69640 -1.73964 -0.79785
|
|
45 10D 0 0.00000 0.00000 0.05035 -0.01612 0.01053
|
|
46 10D+1 0.01312 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.01312 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.01074 -0.17910 -0.01547
|
|
51 11D+1 0.00400 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00400 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.13302 0.13302 0.15823 0.16210 0.16210
|
|
1 1 Cl 1S 0.00000 0.00000 0.00897 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.07320 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.67682 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.44682 0.00000 0.00000
|
|
6 6PX 0.04497 0.00000 0.00000 0.00000 0.04332
|
|
7 6PY 0.00000 0.04497 0.00000 0.04332 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00979 0.00000 0.00000
|
|
9 7PX -0.09469 0.00000 0.00000 0.00000 -0.09270
|
|
10 7PY 0.00000 -0.09469 0.00000 -0.09270 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.02407 0.00000 0.00000
|
|
12 8PX -0.34022 0.00000 0.00000 0.00000 -0.33718
|
|
13 8PY 0.00000 -0.34022 0.00000 -0.33718 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.14519 0.00000 0.00000
|
|
15 9PX 0.68417 0.00000 0.00000 0.00000 1.54519
|
|
16 9PY 0.00000 0.68417 0.00000 1.54519 0.00000
|
|
17 9PZ 0.00000 0.00000 0.84032 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.07451 0.00000 0.00000
|
|
19 10D+1 0.01415 0.00000 0.00000 0.00000 0.01891
|
|
20 10D-1 0.00000 0.01415 0.00000 0.01891 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.01057 0.00000 0.00000
|
|
24 11D+1 0.02130 0.00000 0.00000 0.00000 -0.02383
|
|
25 11D-1 0.00000 0.02130 0.00000 -0.02383 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00897 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.07320 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.67682 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.44682 0.00000 0.00000
|
|
33 6PX 0.04497 0.00000 0.00000 0.00000 -0.04332
|
|
34 6PY 0.00000 0.04497 0.00000 -0.04332 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00979 0.00000 0.00000
|
|
36 7PX -0.09469 0.00000 0.00000 0.00000 0.09270
|
|
37 7PY 0.00000 -0.09469 0.00000 0.09270 0.00000
|
|
38 7PZ 0.00000 0.00000 0.02407 0.00000 0.00000
|
|
39 8PX -0.34022 0.00000 0.00000 0.00000 0.33718
|
|
40 8PY 0.00000 -0.34022 0.00000 0.33718 0.00000
|
|
41 8PZ 0.00000 0.00000 0.14519 0.00000 0.00000
|
|
42 9PX 0.68417 0.00000 0.00000 0.00000 -1.54519
|
|
43 9PY 0.00000 0.68417 0.00000 -1.54519 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.84032 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.07451 0.00000 0.00000
|
|
46 10D+1 -0.01415 0.00000 0.00000 0.00000 0.01891
|
|
47 10D-1 0.00000 -0.01415 0.00000 0.01891 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.01057 0.00000 0.00000
|
|
51 11D+1 -0.02130 0.00000 0.00000 0.00000 -0.02383
|
|
52 11D-1 0.00000 -0.02130 0.00000 -0.02383 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.29669 0.39615 0.39615 0.39965 0.39965
|
|
1 1 Cl 1S -0.01367 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06877 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.06466 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.83784 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 6.65099 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03133 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.03133
|
|
8 6PZ 0.03211 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.08433 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.08433
|
|
11 7PZ -0.03563 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.17938 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.17938
|
|
14 8PZ -1.09071 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.07475 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.07475
|
|
17 9PZ -2.20409 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.05408 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.15280 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.15280
|
|
21 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000
|
|
23 11D 0 0.32675 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.51438 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.51438
|
|
26 11D+2 0.00000 0.58146 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.58146 0.00000 0.00000
|
|
28 2 Cl 1S 0.01367 0.00000 0.00000 0.00000 0.00000
|
|
29 2S -0.06877 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.06466 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.83784 0.00000 0.00000 0.00000 0.00000
|
|
32 5S -6.65099 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.03133 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.03133
|
|
35 6PZ 0.03211 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.08433 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.08433
|
|
38 7PZ -0.03563 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.17938 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.17938
|
|
41 8PZ -1.09071 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.07475 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.07475
|
|
44 9PZ -2.20409 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.05408 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.15280 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15280
|
|
48 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000
|
|
50 11D 0 -0.32675 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.51438 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.51438
|
|
53 11D+2 0.00000 0.58146 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.58146 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.52422 0.53239 0.53239 0.68282 0.68282
|
|
1 1 Cl 1S 0.00348 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.04475 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02103 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.58407 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.20367 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.08442 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08442
|
|
8 6PZ -0.03384 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.29841 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.29841
|
|
11 7PZ 0.14752 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.04088 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04088
|
|
14 8PZ -0.49633 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.56282 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.56282
|
|
17 9PZ 0.68791 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.15958 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.09174 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.09174
|
|
21 10D+2 0.00000 0.11258 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.11258 0.00000 0.00000
|
|
23 11D 0 -0.66470 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.05263 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.05263
|
|
26 11D+2 0.00000 0.72741 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.72741 0.00000 0.00000
|
|
28 2 Cl 1S 0.00348 0.00000 0.00000 0.00000 0.00000
|
|
29 2S -0.04475 0.00000 0.00000 0.00000 0.00000
|
|
30 3S -0.02103 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.58407 0.00000 0.00000 0.00000 0.00000
|
|
32 5S -0.20367 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.08442 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.08442
|
|
35 6PZ 0.03384 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.29841 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.29841
|
|
38 7PZ -0.14752 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.04088 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.04088
|
|
41 8PZ 0.49633 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.56282 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.56282
|
|
44 9PZ -0.68791 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 -0.15958 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.09174 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.09174
|
|
48 10D+2 0.00000 -0.11258 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 -0.11258 0.00000 0.00000
|
|
50 11D 0 -0.66470 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 1.05263 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 1.05263
|
|
53 11D+2 0.00000 -0.72741 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 -0.72741 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 0.70090 0.87082 0.87082 0.97078 0.98940
|
|
1 1 Cl 1S 0.01321 0.00000 0.00000 0.02657 0.00000
|
|
2 2S -0.10204 0.00000 0.00000 -0.07890 0.00000
|
|
3 3S 0.02035 0.00000 0.00000 0.23002 0.00000
|
|
4 4S 0.83333 0.00000 0.00000 0.72245 0.00000
|
|
5 5S 3.87572 0.00000 0.00000 5.26046 0.00000
|
|
6 6PX 0.00000 0.21790 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.21790 0.00000 0.19387
|
|
8 6PZ 0.13285 0.00000 0.00000 -0.17342 0.00000
|
|
9 7PX 0.00000 -0.90588 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.90588 0.00000 -0.87504
|
|
11 7PZ -0.40353 0.00000 0.00000 0.84170 0.00000
|
|
12 8PX 0.00000 1.04514 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.04514 0.00000 1.54429
|
|
14 8PZ -1.78498 0.00000 0.00000 -3.87394 0.00000
|
|
15 9PX 0.00000 -0.36454 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.36454 0.00000 -0.51598
|
|
17 9PZ -1.23825 0.00000 0.00000 -1.18800 0.00000
|
|
18 10D 0 0.02269 0.00000 0.00000 0.06238 0.00000
|
|
19 10D+1 0.00000 -0.01155 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01155 0.00000 -0.05061
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.48561 0.00000 0.00000 1.25344 0.00000
|
|
24 11D+1 0.00000 0.08740 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.08740 0.00000 -0.61611
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S -0.01321 0.00000 0.00000 -0.02657 0.00000
|
|
29 2S 0.10204 0.00000 0.00000 0.07890 0.00000
|
|
30 3S -0.02035 0.00000 0.00000 -0.23002 0.00000
|
|
31 4S -0.83333 0.00000 0.00000 -0.72245 0.00000
|
|
32 5S -3.87572 0.00000 0.00000 -5.26046 0.00000
|
|
33 6PX 0.00000 0.21790 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.21790 0.00000 -0.19387
|
|
35 6PZ 0.13285 0.00000 0.00000 -0.17342 0.00000
|
|
36 7PX 0.00000 -0.90588 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.90588 0.00000 0.87504
|
|
38 7PZ -0.40353 0.00000 0.00000 0.84170 0.00000
|
|
39 8PX 0.00000 1.04514 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 1.04514 0.00000 -1.54429
|
|
41 8PZ -1.78498 0.00000 0.00000 -3.87394 0.00000
|
|
42 9PX 0.00000 -0.36454 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 -0.36454 0.00000 0.51598
|
|
44 9PZ -1.23825 0.00000 0.00000 -1.18800 0.00000
|
|
45 10D 0 -0.02269 0.00000 0.00000 -0.06238 0.00000
|
|
46 10D+1 0.00000 0.01155 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.01155 0.00000 -0.05061
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -1.48561 0.00000 0.00000 -1.25344 0.00000
|
|
51 11D+1 0.00000 -0.08740 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.08740 0.00000 -0.61611
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (SGG)--V (SGG)--V (SGG)--V (DLTG)--
|
|
Eigenvalues -- 0.98940 1.03775 1.16511 1.33769 1.34452
|
|
1 1 Cl 1S 0.00000 -0.05543 -0.07476 -0.02049 0.00000
|
|
2 2S 0.00000 -0.17668 -0.18882 -0.05336 0.00000
|
|
3 3S 0.00000 -0.95362 -1.22087 -0.34935 0.00000
|
|
4 4S 0.00000 1.67710 1.56299 -0.29109 0.00000
|
|
5 5S 0.00000 -0.65608 -0.43435 0.17131 0.00000
|
|
6 6PX 0.19387 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.16846 -0.13307 -0.07550 0.00000
|
|
9 7PX -0.87504 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.75034 0.55815 0.48060 0.00000
|
|
12 8PX 1.54429 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.80528 -0.48347 -0.35692 0.00000
|
|
15 9PX -0.51598 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.22497 0.32449 -0.21347 0.00000
|
|
18 10D 0 0.00000 -0.14810 0.31211 -0.83587 0.00000
|
|
19 10D+1 -0.05061 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.86652
|
|
23 11D 0 0.00000 -0.19216 -0.17640 1.10692 0.00000
|
|
24 11D+1 -0.61611 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.53082
|
|
28 2 Cl 1S 0.00000 -0.05543 -0.07476 -0.02049 0.00000
|
|
29 2S 0.00000 -0.17668 -0.18882 -0.05336 0.00000
|
|
30 3S 0.00000 -0.95362 -1.22087 -0.34935 0.00000
|
|
31 4S 0.00000 1.67710 1.56299 -0.29109 0.00000
|
|
32 5S 0.00000 -0.65608 -0.43435 0.17131 0.00000
|
|
33 6PX -0.19387 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 -0.16846 0.13307 0.07550 0.00000
|
|
36 7PX 0.87504 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.75034 -0.55815 -0.48060 0.00000
|
|
39 8PX -1.54429 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 -0.80528 0.48347 0.35692 0.00000
|
|
42 9PX 0.51598 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.22497 -0.32449 0.21347 0.00000
|
|
45 10D 0 0.00000 -0.14810 0.31211 -0.83587 0.00000
|
|
46 10D+1 -0.05061 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.86652
|
|
50 11D 0 0.00000 -0.19216 -0.17640 1.10692 0.00000
|
|
51 11D+1 -0.61611 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 -0.53082
|
|
46 47 48 49 50
|
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.34452 1.34572 1.34572 1.39345 1.39345
|
|
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 6PX 0.00000 0.00000 0.00428 0.00000 0.00000
|
|
7 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.02709 0.00000 0.00000
|
|
10 7PY 0.00000 -0.02709 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.09692 0.00000 0.00000
|
|
13 8PY 0.00000 -0.09692 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.01295 0.00000 0.00000
|
|
16 9PY 0.00000 0.01295 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.88542 0.00000 0.00000
|
|
20 10D-1 0.00000 0.88542 0.00000 0.00000 0.00000
|
|
21 10D+2 0.86652 0.00000 0.00000 0.88729 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.88729
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.63525 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.63525 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.53082 0.00000 0.00000 -0.71505 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.71505
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00428 0.00000 0.00000
|
|
34 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 -0.02709 0.00000 0.00000
|
|
37 7PY 0.00000 -0.02709 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 -0.09692 0.00000 0.00000
|
|
40 8PY 0.00000 -0.09692 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.01295 0.00000 0.00000
|
|
43 9PY 0.00000 0.01295 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 -0.88542 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.88542 0.00000 0.00000 0.00000
|
|
48 10D+2 0.86652 0.00000 0.00000 -0.88729 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.88729
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.63525 0.00000 0.00000
|
|
52 11D-1 0.00000 0.63525 0.00000 0.00000 0.00000
|
|
53 11D+2 -0.53082 0.00000 0.00000 0.71505 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.71505
|
|
51 52 53 54
|
|
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 1.45251 1.45251 1.55985 1.83121
|
|
1 1 Cl 1S 0.00000 0.00000 -0.02250 -0.11409
|
|
2 2S 0.00000 0.00000 -0.14822 -0.69770
|
|
3 3S 0.00000 0.00000 -0.48825 -2.44718
|
|
4 4S 0.00000 0.00000 1.56132 5.72657
|
|
5 5S 0.00000 0.00000 2.49121 1.63684
|
|
6 6PX -0.01193 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01193 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.05130 -0.02604
|
|
9 7PX 0.07279 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.07279 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.21751 0.32237
|
|
12 8PX -0.45238 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.45238 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -2.04710 -4.54913
|
|
15 9PX -0.22973 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.22973 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.70772 -0.20395
|
|
18 10D 0 0.00000 0.00000 -0.93920 0.20066
|
|
19 10D+1 -0.91995 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.91995 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.40047 1.80507
|
|
24 11D+1 1.09175 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.09175 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.02250 0.11409
|
|
29 2S 0.00000 0.00000 0.14822 0.69770
|
|
30 3S 0.00000 0.00000 0.48825 2.44718
|
|
31 4S 0.00000 0.00000 -1.56132 -5.72657
|
|
32 5S 0.00000 0.00000 -2.49121 -1.63684
|
|
33 6PX 0.01193 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.01193 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.05130 -0.02604
|
|
36 7PX -0.07279 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 -0.07279 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.21751 0.32237
|
|
39 8PX 0.45238 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.45238 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -2.04710 -4.54913
|
|
42 9PX 0.22973 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.22973 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.70772 -0.20395
|
|
45 10D 0 0.00000 0.00000 0.93920 -0.20066
|
|
46 10D+1 -0.91995 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.91995 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -1.40047 -1.80507
|
|
51 11D+1 1.09175 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 1.09175 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08788
|
|
2 2S -0.32015 1.16931
|
|
3 3S 0.03337 -0.11474 0.26553
|
|
4 4S 0.05277 -0.19434 0.29038 0.32359
|
|
5 5S 0.00161 -0.00527 0.01319 0.01557 0.00165
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00277 0.00848 -0.02003 -0.02416 -0.00608
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00688 -0.02232 0.04652 0.06254 0.01514
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00085 0.00032 0.02028 0.02695 0.00794
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00026 -0.00110 0.00057 0.00023 -0.00038
|
|
18 10D 0 -0.00003 -0.00018 -0.00036 -0.00251 -0.00211
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00102 -0.00464 0.00062 0.00069 -0.00047
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S -0.00021 0.00109 -0.00114 -0.00639 -0.00160
|
|
29 2S 0.00109 -0.00576 0.00424 0.02600 0.00628
|
|
30 3S -0.00114 0.00424 -0.01083 -0.02805 -0.00763
|
|
31 4S -0.00639 0.02600 -0.02805 -0.04950 -0.00861
|
|
32 5S -0.00160 0.00628 -0.00763 -0.00861 0.00008
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00129 0.00565 -0.00528 -0.00137 0.00505
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00246 -0.01158 0.00834 0.00144 -0.01098
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00372 0.01367 -0.01649 -0.02374 -0.00769
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00036 0.00130 -0.00238 -0.00227 0.00025
|
|
45 10D 0 0.00147 -0.00564 0.00781 0.00704 -0.00149
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00123 0.00507 -0.00388 -0.00507 -0.00083
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.07354
|
|
7 6PY 0.00000 1.07354
|
|
8 6PZ 0.00000 0.00000 1.03532
|
|
9 7PX -0.18201 0.00000 0.00000 0.44832
|
|
10 7PY 0.00000 -0.18201 0.00000 0.00000 0.44832
|
|
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
|
|
12 8PX -0.12693 0.00000 0.00000 0.31824 0.00000
|
|
13 8PY 0.00000 -0.12693 0.00000 0.00000 0.31824
|
|
14 8PZ 0.00000 0.00000 -0.05121 0.00000 0.00000
|
|
15 9PX -0.00845 0.00000 0.00000 0.01908 0.00000
|
|
16 9PY 0.00000 -0.00845 0.00000 0.00000 0.01908
|
|
17 9PZ 0.00000 0.00000 0.00205 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01219 0.00000 0.00000
|
|
19 10D+1 0.00202 0.00000 0.00000 -0.00575 0.00000
|
|
20 10D-1 0.00000 0.00202 0.00000 0.00000 -0.00575
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00460 0.00000 0.00000
|
|
24 11D+1 0.00147 0.00000 0.00000 -0.00332 0.00000
|
|
25 11D-1 0.00000 0.00147 0.00000 0.00000 -0.00332
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00528 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00505 0.00000 0.00000
|
|
33 6PX -0.00528 0.00000 0.00000 0.01465 0.00000
|
|
34 6PY 0.00000 -0.00528 0.00000 0.00000 0.01465
|
|
35 6PZ 0.00000 0.00000 -0.03522 0.00000 0.00000
|
|
36 7PX 0.01465 0.00000 0.00000 -0.04007 0.00000
|
|
37 7PY 0.00000 0.01465 0.00000 0.00000 -0.04007
|
|
38 7PZ 0.00000 0.00000 0.08346 0.00000 0.00000
|
|
39 8PX 0.01809 0.00000 0.00000 -0.04803 0.00000
|
|
40 8PY 0.00000 0.01809 0.00000 0.00000 -0.04803
|
|
41 8PZ 0.00000 0.00000 0.04993 0.00000 0.00000
|
|
42 9PX 0.00572 0.00000 0.00000 -0.01371 0.00000
|
|
43 9PY 0.00000 0.00572 0.00000 0.00000 -0.01371
|
|
44 9PZ 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.01185 0.00000 0.00000
|
|
46 10D+1 -0.00758 0.00000 0.00000 0.01872 0.00000
|
|
47 10D-1 0.00000 -0.00758 0.00000 0.00000 0.01872
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00418 0.00000 0.00000
|
|
51 11D+1 -0.00312 0.00000 0.00000 0.00728 0.00000
|
|
52 11D-1 0.00000 -0.00312 0.00000 0.00000 0.00728
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.20862
|
|
12 8PX 0.00000 0.22677
|
|
13 8PY 0.00000 0.00000 0.22677
|
|
14 8PZ 0.12048 0.00000 0.00000 0.07164
|
|
15 9PX 0.00000 0.01407 0.00000 0.00000 0.00114
|
|
16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000
|
|
17 9PZ -0.00541 0.00000 0.00000 -0.00300 0.00000
|
|
18 10D 0 -0.02995 0.00000 0.00000 -0.01691 0.00000
|
|
19 10D+1 0.00000 -0.00323 0.00000 0.00000 0.00027
|
|
20 10D-1 0.00000 0.00000 -0.00323 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00943 0.00000 0.00000 -0.00593 0.00000
|
|
24 11D+1 0.00000 -0.00203 0.00000 0.00000 0.00006
|
|
25 11D-1 0.00000 0.00000 -0.00203 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S -0.00246 0.00000 0.00000 0.00372 0.00000
|
|
29 2S 0.01158 0.00000 0.00000 -0.01367 0.00000
|
|
30 3S -0.00834 0.00000 0.00000 0.01649 0.00000
|
|
31 4S -0.00144 0.00000 0.00000 0.02374 0.00000
|
|
32 5S 0.01098 0.00000 0.00000 0.00769 0.00000
|
|
33 6PX 0.00000 0.01809 0.00000 0.00000 0.00572
|
|
34 6PY 0.00000 0.00000 0.01809 0.00000 0.00000
|
|
35 6PZ 0.08346 0.00000 0.00000 0.04993 0.00000
|
|
36 7PX 0.00000 -0.04803 0.00000 0.00000 -0.01371
|
|
37 7PY 0.00000 0.00000 -0.04803 0.00000 0.00000
|
|
38 7PZ -0.19762 0.00000 0.00000 -0.11987 0.00000
|
|
39 8PX 0.00000 -0.04793 0.00000 0.00000 -0.01051
|
|
40 8PY 0.00000 0.00000 -0.04793 0.00000 0.00000
|
|
41 8PZ -0.11987 0.00000 0.00000 -0.07137 0.00000
|
|
42 9PX 0.00000 -0.01051 0.00000 0.00000 -0.00107
|
|
43 9PY 0.00000 0.00000 -0.01051 0.00000 0.00000
|
|
44 9PZ 0.00506 0.00000 0.00000 0.00297 0.00000
|
|
45 10D 0 -0.02831 0.00000 0.00000 -0.01683 0.00000
|
|
46 10D+1 0.00000 0.01296 0.00000 0.00000 0.00060
|
|
47 10D-1 0.00000 0.00000 0.01296 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.01039 0.00000 0.00000 -0.00588 0.00000
|
|
51 11D+1 0.00000 0.00499 0.00000 0.00000 0.00020
|
|
52 11D-1 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00114
|
|
17 9PZ 0.00000 0.00017
|
|
18 10D 0 0.00000 0.00088 0.00464
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00091
|
|
20 10D-1 0.00027 0.00000 0.00000 0.00000 0.00091
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00023 0.00131 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00037
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00036 0.00147 0.00000 0.00000
|
|
29 2S 0.00000 -0.00130 -0.00564 0.00000 0.00000
|
|
30 3S 0.00000 0.00238 0.00781 0.00000 0.00000
|
|
31 4S 0.00000 0.00227 0.00704 0.00000 0.00000
|
|
32 5S 0.00000 -0.00025 -0.00149 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00758 0.00000
|
|
34 6PY 0.00572 0.00000 0.00000 0.00000 0.00758
|
|
35 6PZ 0.00000 -0.00216 -0.01185 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.01872 0.00000
|
|
37 7PY -0.01371 0.00000 0.00000 0.00000 -0.01872
|
|
38 7PZ 0.00000 0.00506 0.02831 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.01296 0.00000
|
|
40 8PY -0.01051 0.00000 0.00000 0.00000 -0.01296
|
|
41 8PZ 0.00000 0.00297 0.01683 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
43 9PY -0.00107 0.00000 0.00000 0.00000 -0.00060
|
|
44 9PZ 0.00000 -0.00016 -0.00083 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00083 0.00439 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
47 10D-1 0.00060 0.00000 0.00000 0.00000 -0.00056
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00026 0.00146 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
52 11D-1 0.00020 0.00000 0.00000 0.00000 -0.00027
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00055
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00015
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00388 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00507 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00312 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00312
|
|
35 6PZ 0.00000 0.00000 -0.00418 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00728 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00728
|
|
38 7PZ 0.00000 0.00000 0.01039 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00499 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00499
|
|
41 8PZ 0.00000 0.00000 0.00588 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
44 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00146 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 1.08788
|
|
29 2S 0.00000 0.00000 -0.32015 1.16931
|
|
30 3S 0.00000 0.00000 0.03337 -0.11474 0.26553
|
|
31 4S 0.00000 0.00000 0.05277 -0.19434 0.29038
|
|
32 5S 0.00000 0.00000 0.00161 -0.00527 0.01319
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00277 -0.00848 0.02003
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00688 0.02232 -0.04652
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00085 -0.00032 -0.02028
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00026 0.00110 -0.00057
|
|
45 10D 0 0.00000 0.00000 -0.00003 -0.00018 -0.00036
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00102 -0.00464 0.00062
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.32359
|
|
32 5S 0.01557 0.00165
|
|
33 6PX 0.00000 0.00000 1.07354
|
|
34 6PY 0.00000 0.00000 0.00000 1.07354
|
|
35 6PZ 0.02416 0.00608 0.00000 0.00000 1.03532
|
|
36 7PX 0.00000 0.00000 -0.18201 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.18201 0.00000
|
|
38 7PZ -0.06254 -0.01514 0.00000 0.00000 -0.08534
|
|
39 8PX 0.00000 0.00000 -0.12693 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.12693 0.00000
|
|
41 8PZ -0.02695 -0.00794 0.00000 0.00000 -0.05121
|
|
42 9PX 0.00000 0.00000 -0.00845 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00845 0.00000
|
|
44 9PZ -0.00023 0.00038 0.00000 0.00000 0.00205
|
|
45 10D 0 -0.00251 -0.00211 0.00000 0.00000 -0.01219
|
|
46 10D+1 0.00000 0.00000 -0.00202 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00202 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00069 -0.00047 0.00000 0.00000 -0.00460
|
|
51 11D+1 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.44832
|
|
37 7PY 0.00000 0.44832
|
|
38 7PZ 0.00000 0.00000 0.20862
|
|
39 8PX 0.31824 0.00000 0.00000 0.22677
|
|
40 8PY 0.00000 0.31824 0.00000 0.00000 0.22677
|
|
41 8PZ 0.00000 0.00000 0.12048 0.00000 0.00000
|
|
42 9PX 0.01908 0.00000 0.00000 0.01407 0.00000
|
|
43 9PY 0.00000 0.01908 0.00000 0.00000 0.01407
|
|
44 9PZ 0.00000 0.00000 -0.00541 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02995 0.00000 0.00000
|
|
46 10D+1 0.00575 0.00000 0.00000 0.00323 0.00000
|
|
47 10D-1 0.00000 0.00575 0.00000 0.00000 0.00323
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00943 0.00000 0.00000
|
|
51 11D+1 0.00332 0.00000 0.00000 0.00203 0.00000
|
|
52 11D-1 0.00000 0.00332 0.00000 0.00000 0.00203
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.07164
|
|
42 9PX 0.00000 0.00114
|
|
43 9PY 0.00000 0.00000 0.00114
|
|
44 9PZ -0.00300 0.00000 0.00000 0.00017
|
|
45 10D 0 0.01691 0.00000 0.00000 -0.00088 0.00464
|
|
46 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00593 0.00000 0.00000 -0.00023 0.00131
|
|
51 11D+1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00091
|
|
47 10D-1 0.00000 0.00091
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
51 11D+1 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00015
|
|
52 11D-1 0.00000 0.00015
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08788
|
|
2 2S -0.32015 1.16931
|
|
3 3S 0.03337 -0.11474 0.26553
|
|
4 4S 0.05277 -0.19434 0.29038 0.32359
|
|
5 5S 0.00161 -0.00527 0.01319 0.01557 0.00165
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00277 0.00848 -0.02003 -0.02416 -0.00608
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00688 -0.02232 0.04652 0.06254 0.01514
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00085 0.00032 0.02028 0.02695 0.00794
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00026 -0.00110 0.00057 0.00023 -0.00038
|
|
18 10D 0 -0.00003 -0.00018 -0.00036 -0.00251 -0.00211
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00102 -0.00464 0.00062 0.00069 -0.00047
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S -0.00021 0.00109 -0.00114 -0.00639 -0.00160
|
|
29 2S 0.00109 -0.00576 0.00424 0.02600 0.00628
|
|
30 3S -0.00114 0.00424 -0.01083 -0.02805 -0.00763
|
|
31 4S -0.00639 0.02600 -0.02805 -0.04950 -0.00861
|
|
32 5S -0.00160 0.00628 -0.00763 -0.00861 0.00008
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00129 0.00565 -0.00528 -0.00137 0.00505
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00246 -0.01158 0.00834 0.00144 -0.01098
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00372 0.01367 -0.01649 -0.02374 -0.00769
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00036 0.00130 -0.00238 -0.00227 0.00025
|
|
45 10D 0 0.00147 -0.00564 0.00781 0.00704 -0.00149
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00123 0.00507 -0.00388 -0.00507 -0.00083
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.07354
|
|
7 6PY 0.00000 1.07354
|
|
8 6PZ 0.00000 0.00000 1.03532
|
|
9 7PX -0.18201 0.00000 0.00000 0.44832
|
|
10 7PY 0.00000 -0.18201 0.00000 0.00000 0.44832
|
|
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
|
|
12 8PX -0.12693 0.00000 0.00000 0.31824 0.00000
|
|
13 8PY 0.00000 -0.12693 0.00000 0.00000 0.31824
|
|
14 8PZ 0.00000 0.00000 -0.05121 0.00000 0.00000
|
|
15 9PX -0.00845 0.00000 0.00000 0.01908 0.00000
|
|
16 9PY 0.00000 -0.00845 0.00000 0.00000 0.01908
|
|
17 9PZ 0.00000 0.00000 0.00205 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01219 0.00000 0.00000
|
|
19 10D+1 0.00202 0.00000 0.00000 -0.00575 0.00000
|
|
20 10D-1 0.00000 0.00202 0.00000 0.00000 -0.00575
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00460 0.00000 0.00000
|
|
24 11D+1 0.00147 0.00000 0.00000 -0.00332 0.00000
|
|
25 11D-1 0.00000 0.00147 0.00000 0.00000 -0.00332
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00528 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00505 0.00000 0.00000
|
|
33 6PX -0.00528 0.00000 0.00000 0.01465 0.00000
|
|
34 6PY 0.00000 -0.00528 0.00000 0.00000 0.01465
|
|
35 6PZ 0.00000 0.00000 -0.03522 0.00000 0.00000
|
|
36 7PX 0.01465 0.00000 0.00000 -0.04007 0.00000
|
|
37 7PY 0.00000 0.01465 0.00000 0.00000 -0.04007
|
|
38 7PZ 0.00000 0.00000 0.08346 0.00000 0.00000
|
|
39 8PX 0.01809 0.00000 0.00000 -0.04803 0.00000
|
|
40 8PY 0.00000 0.01809 0.00000 0.00000 -0.04803
|
|
41 8PZ 0.00000 0.00000 0.04993 0.00000 0.00000
|
|
42 9PX 0.00572 0.00000 0.00000 -0.01371 0.00000
|
|
43 9PY 0.00000 0.00572 0.00000 0.00000 -0.01371
|
|
44 9PZ 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.01185 0.00000 0.00000
|
|
46 10D+1 -0.00758 0.00000 0.00000 0.01872 0.00000
|
|
47 10D-1 0.00000 -0.00758 0.00000 0.00000 0.01872
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00418 0.00000 0.00000
|
|
51 11D+1 -0.00312 0.00000 0.00000 0.00728 0.00000
|
|
52 11D-1 0.00000 -0.00312 0.00000 0.00000 0.00728
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.20862
|
|
12 8PX 0.00000 0.22677
|
|
13 8PY 0.00000 0.00000 0.22677
|
|
14 8PZ 0.12048 0.00000 0.00000 0.07164
|
|
15 9PX 0.00000 0.01407 0.00000 0.00000 0.00114
|
|
16 9PY 0.00000 0.00000 0.01407 0.00000 0.00000
|
|
17 9PZ -0.00541 0.00000 0.00000 -0.00300 0.00000
|
|
18 10D 0 -0.02995 0.00000 0.00000 -0.01691 0.00000
|
|
19 10D+1 0.00000 -0.00323 0.00000 0.00000 0.00027
|
|
20 10D-1 0.00000 0.00000 -0.00323 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00943 0.00000 0.00000 -0.00593 0.00000
|
|
24 11D+1 0.00000 -0.00203 0.00000 0.00000 0.00006
|
|
25 11D-1 0.00000 0.00000 -0.00203 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S -0.00246 0.00000 0.00000 0.00372 0.00000
|
|
29 2S 0.01158 0.00000 0.00000 -0.01367 0.00000
|
|
30 3S -0.00834 0.00000 0.00000 0.01649 0.00000
|
|
31 4S -0.00144 0.00000 0.00000 0.02374 0.00000
|
|
32 5S 0.01098 0.00000 0.00000 0.00769 0.00000
|
|
33 6PX 0.00000 0.01809 0.00000 0.00000 0.00572
|
|
34 6PY 0.00000 0.00000 0.01809 0.00000 0.00000
|
|
35 6PZ 0.08346 0.00000 0.00000 0.04993 0.00000
|
|
36 7PX 0.00000 -0.04803 0.00000 0.00000 -0.01371
|
|
37 7PY 0.00000 0.00000 -0.04803 0.00000 0.00000
|
|
38 7PZ -0.19762 0.00000 0.00000 -0.11987 0.00000
|
|
39 8PX 0.00000 -0.04793 0.00000 0.00000 -0.01051
|
|
40 8PY 0.00000 0.00000 -0.04793 0.00000 0.00000
|
|
41 8PZ -0.11987 0.00000 0.00000 -0.07137 0.00000
|
|
42 9PX 0.00000 -0.01051 0.00000 0.00000 -0.00107
|
|
43 9PY 0.00000 0.00000 -0.01051 0.00000 0.00000
|
|
44 9PZ 0.00506 0.00000 0.00000 0.00297 0.00000
|
|
45 10D 0 -0.02831 0.00000 0.00000 -0.01683 0.00000
|
|
46 10D+1 0.00000 0.01296 0.00000 0.00000 0.00060
|
|
47 10D-1 0.00000 0.00000 0.01296 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.01039 0.00000 0.00000 -0.00588 0.00000
|
|
51 11D+1 0.00000 0.00499 0.00000 0.00000 0.00020
|
|
52 11D-1 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00114
|
|
17 9PZ 0.00000 0.00017
|
|
18 10D 0 0.00000 0.00088 0.00464
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00091
|
|
20 10D-1 0.00027 0.00000 0.00000 0.00000 0.00091
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00023 0.00131 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00037
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00036 0.00147 0.00000 0.00000
|
|
29 2S 0.00000 -0.00130 -0.00564 0.00000 0.00000
|
|
30 3S 0.00000 0.00238 0.00781 0.00000 0.00000
|
|
31 4S 0.00000 0.00227 0.00704 0.00000 0.00000
|
|
32 5S 0.00000 -0.00025 -0.00149 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00758 0.00000
|
|
34 6PY 0.00572 0.00000 0.00000 0.00000 0.00758
|
|
35 6PZ 0.00000 -0.00216 -0.01185 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.01872 0.00000
|
|
37 7PY -0.01371 0.00000 0.00000 0.00000 -0.01872
|
|
38 7PZ 0.00000 0.00506 0.02831 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.01296 0.00000
|
|
40 8PY -0.01051 0.00000 0.00000 0.00000 -0.01296
|
|
41 8PZ 0.00000 0.00297 0.01683 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
43 9PY -0.00107 0.00000 0.00000 0.00000 -0.00060
|
|
44 9PZ 0.00000 -0.00016 -0.00083 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00083 0.00439 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00056 0.00000
|
|
47 10D-1 0.00060 0.00000 0.00000 0.00000 -0.00056
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00026 0.00146 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
52 11D-1 0.00020 0.00000 0.00000 0.00000 -0.00027
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00055
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00015
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00388 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00507 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00312 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00312
|
|
35 6PZ 0.00000 0.00000 -0.00418 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00728 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00728
|
|
38 7PZ 0.00000 0.00000 0.01039 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.00499 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00499
|
|
41 8PZ 0.00000 0.00000 0.00588 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
44 9PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00146 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 1.08788
|
|
29 2S 0.00000 0.00000 -0.32015 1.16931
|
|
30 3S 0.00000 0.00000 0.03337 -0.11474 0.26553
|
|
31 4S 0.00000 0.00000 0.05277 -0.19434 0.29038
|
|
32 5S 0.00000 0.00000 0.00161 -0.00527 0.01319
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00277 -0.00848 0.02003
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00688 0.02232 -0.04652
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00085 -0.00032 -0.02028
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00026 0.00110 -0.00057
|
|
45 10D 0 0.00000 0.00000 -0.00003 -0.00018 -0.00036
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00102 -0.00464 0.00062
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.32359
|
|
32 5S 0.01557 0.00165
|
|
33 6PX 0.00000 0.00000 1.07354
|
|
34 6PY 0.00000 0.00000 0.00000 1.07354
|
|
35 6PZ 0.02416 0.00608 0.00000 0.00000 1.03532
|
|
36 7PX 0.00000 0.00000 -0.18201 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.18201 0.00000
|
|
38 7PZ -0.06254 -0.01514 0.00000 0.00000 -0.08534
|
|
39 8PX 0.00000 0.00000 -0.12693 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.12693 0.00000
|
|
41 8PZ -0.02695 -0.00794 0.00000 0.00000 -0.05121
|
|
42 9PX 0.00000 0.00000 -0.00845 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00845 0.00000
|
|
44 9PZ -0.00023 0.00038 0.00000 0.00000 0.00205
|
|
45 10D 0 -0.00251 -0.00211 0.00000 0.00000 -0.01219
|
|
46 10D+1 0.00000 0.00000 -0.00202 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00202 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00069 -0.00047 0.00000 0.00000 -0.00460
|
|
51 11D+1 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.44832
|
|
37 7PY 0.00000 0.44832
|
|
38 7PZ 0.00000 0.00000 0.20862
|
|
39 8PX 0.31824 0.00000 0.00000 0.22677
|
|
40 8PY 0.00000 0.31824 0.00000 0.00000 0.22677
|
|
41 8PZ 0.00000 0.00000 0.12048 0.00000 0.00000
|
|
42 9PX 0.01908 0.00000 0.00000 0.01407 0.00000
|
|
43 9PY 0.00000 0.01908 0.00000 0.00000 0.01407
|
|
44 9PZ 0.00000 0.00000 -0.00541 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02995 0.00000 0.00000
|
|
46 10D+1 0.00575 0.00000 0.00000 0.00323 0.00000
|
|
47 10D-1 0.00000 0.00575 0.00000 0.00000 0.00323
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00943 0.00000 0.00000
|
|
51 11D+1 0.00332 0.00000 0.00000 0.00203 0.00000
|
|
52 11D-1 0.00000 0.00332 0.00000 0.00000 0.00203
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.07164
|
|
42 9PX 0.00000 0.00114
|
|
43 9PY 0.00000 0.00000 0.00114
|
|
44 9PZ -0.00300 0.00000 0.00000 0.00017
|
|
45 10D 0 0.01691 0.00000 0.00000 -0.00088 0.00464
|
|
46 10D+1 0.00000 -0.00027 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00593 0.00000 0.00000 -0.00023 0.00131
|
|
51 11D+1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00091
|
|
47 10D-1 0.00000 0.00091
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
51 11D+1 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00015
|
|
52 11D-1 0.00000 0.00015
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17576
|
|
2 2S -0.17688 2.33862
|
|
3 3S -0.00351 -0.03798 0.53105
|
|
4 4S 0.00489 -0.11955 0.48992 0.64719
|
|
5 5S 0.00006 -0.00145 0.01318 0.02452 0.00330
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 -0.00004 -0.00003
|
|
29 2S 0.00000 0.00000 0.00001 0.00113 0.00073
|
|
30 3S 0.00000 0.00001 -0.00065 -0.00654 -0.00349
|
|
31 4S -0.00004 0.00113 -0.00654 -0.02424 -0.00693
|
|
32 5S -0.00003 0.00073 -0.00349 -0.00693 0.00010
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00002 -0.00004 0.00012
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00008 0.00102 0.00042 -0.00247
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00009 0.00232 -0.01055 -0.02189 -0.00570
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00001 0.00024 -0.00164 -0.00245 0.00031
|
|
45 10D 0 0.00000 -0.00007 0.00135 0.00160 -0.00010
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00004 0.00126 -0.00293 -0.00400 -0.00024
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.14708
|
|
7 6PY 0.00000 2.14708
|
|
8 6PZ 0.00000 0.00000 2.07065
|
|
9 7PX -0.12384 0.00000 0.00000 0.89663
|
|
10 7PY 0.00000 -0.12384 0.00000 0.00000 0.89663
|
|
11 7PZ 0.00000 0.00000 -0.05806 0.00000 0.00000
|
|
12 8PX -0.02273 0.00000 0.00000 0.39422 0.00000
|
|
13 8PY 0.00000 -0.02273 0.00000 0.00000 0.39422
|
|
14 8PZ 0.00000 0.00000 -0.00917 0.00000 0.00000
|
|
15 9PX -0.00035 0.00000 0.00000 0.00771 0.00000
|
|
16 9PY 0.00000 -0.00035 0.00000 0.00000 0.00771
|
|
17 9PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00001 0.00000 0.00000 -0.00133 0.00000
|
|
37 7PY 0.00000 0.00001 0.00000 0.00000 -0.00133
|
|
38 7PZ 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
39 8PX 0.00035 0.00000 0.00000 -0.00960 0.00000
|
|
40 8PY 0.00000 0.00035 0.00000 0.00000 -0.00960
|
|
41 8PZ 0.00000 0.00000 -0.00334 0.00000 0.00000
|
|
42 9PX 0.00012 0.00000 0.00000 -0.00296 0.00000
|
|
43 9PY 0.00000 0.00012 0.00000 0.00000 -0.00296
|
|
44 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
46 10D+1 -0.00002 0.00000 0.00000 0.00154 0.00000
|
|
47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00154
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
51 11D+1 -0.00015 0.00000 0.00000 0.00309 0.00000
|
|
52 11D-1 0.00000 -0.00015 0.00000 0.00000 0.00309
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.41723
|
|
12 8PX 0.00000 0.45354
|
|
13 8PY 0.00000 0.00000 0.45354
|
|
14 8PZ 0.14924 0.00000 0.00000 0.14327
|
|
15 9PX 0.00000 0.01783 0.00000 0.00000 0.00227
|
|
16 9PY 0.00000 0.00000 0.01783 0.00000 0.00000
|
|
17 9PZ -0.00219 0.00000 0.00000 -0.00380 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
29 2S -0.00008 0.00000 0.00000 0.00232 0.00000
|
|
30 3S 0.00102 0.00000 0.00000 -0.01055 0.00000
|
|
31 4S 0.00042 0.00000 0.00000 -0.02189 0.00000
|
|
32 5S -0.00247 0.00000 0.00000 -0.00570 0.00000
|
|
33 6PX 0.00000 0.00035 0.00000 0.00000 0.00012
|
|
34 6PY 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
35 6PZ -0.00082 0.00000 0.00000 -0.00334 0.00000
|
|
36 7PX 0.00000 -0.00960 0.00000 0.00000 -0.00296
|
|
37 7PY 0.00000 0.00000 -0.00960 0.00000 0.00000
|
|
38 7PZ 0.04529 0.00000 0.00000 0.06332 0.00000
|
|
39 8PX 0.00000 -0.02957 0.00000 0.00000 -0.00788
|
|
40 8PY 0.00000 0.00000 -0.02957 0.00000 0.00000
|
|
41 8PZ 0.06332 0.00000 0.00000 0.05954 0.00000
|
|
42 9PX 0.00000 -0.00788 0.00000 0.00000 -0.00152
|
|
43 9PY 0.00000 0.00000 -0.00788 0.00000 0.00000
|
|
44 9PZ -0.00027 0.00000 0.00000 -0.00011 0.00000
|
|
45 10D 0 0.00848 0.00000 0.00000 0.00395 0.00000
|
|
46 10D+1 0.00000 0.00309 0.00000 0.00000 0.00005
|
|
47 10D-1 0.00000 0.00000 0.00309 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00564 0.00000 0.00000 0.00163 0.00000
|
|
51 11D+1 0.00000 0.00416 0.00000 0.00000 0.00008
|
|
52 11D-1 0.00000 0.00000 0.00416 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00227
|
|
17 9PZ 0.00000 0.00034
|
|
18 10D 0 0.00000 0.00000 0.00927
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00181
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00181
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00156 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00024 -0.00007 0.00000 0.00000
|
|
30 3S 0.00000 -0.00164 0.00135 0.00000 0.00000
|
|
31 4S 0.00000 -0.00245 0.00160 0.00000 0.00000
|
|
32 5S 0.00000 0.00031 -0.00010 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
34 6PY 0.00012 0.00000 0.00000 0.00000 -0.00002
|
|
35 6PZ 0.00000 0.00002 -0.00021 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00154 0.00000
|
|
37 7PY -0.00296 0.00000 0.00000 0.00000 0.00154
|
|
38 7PZ 0.00000 -0.00027 0.00848 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
40 8PY -0.00788 0.00000 0.00000 0.00000 0.00309
|
|
41 8PZ 0.00000 -0.00011 0.00395 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
43 9PY -0.00152 0.00000 0.00000 0.00000 0.00005
|
|
44 9PZ 0.00000 -0.00007 0.00003 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00003 0.00165 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
47 10D-1 0.00005 0.00000 0.00000 0.00000 0.00011
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00006 0.00029 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
52 11D-1 0.00008 0.00000 0.00000 0.00000 0.00012
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00110
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00031
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00293 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00400 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
35 6PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00309
|
|
38 7PZ 0.00000 0.00000 0.00564 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00416 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00416
|
|
41 8PZ 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Cl 1S 0.00000 0.00000 2.17576
|
|
29 2S 0.00000 0.00000 -0.17688 2.33862
|
|
30 3S 0.00000 0.00000 -0.00351 -0.03798 0.53105
|
|
31 4S 0.00000 0.00000 0.00489 -0.11955 0.48992
|
|
32 5S 0.00000 0.00000 0.00006 -0.00145 0.01318
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.64719
|
|
32 5S 0.02452 0.00330
|
|
33 6PX 0.00000 0.00000 2.14708
|
|
34 6PY 0.00000 0.00000 0.00000 2.14708
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.07065
|
|
36 7PX 0.00000 0.00000 -0.12384 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.12384 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05806
|
|
39 8PX 0.00000 0.00000 -0.02273 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.02273 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00917
|
|
42 9PX 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.89663
|
|
37 7PY 0.00000 0.89663
|
|
38 7PZ 0.00000 0.00000 0.41723
|
|
39 8PX 0.39422 0.00000 0.00000 0.45354
|
|
40 8PY 0.00000 0.39422 0.00000 0.00000 0.45354
|
|
41 8PZ 0.00000 0.00000 0.14924 0.00000 0.00000
|
|
42 9PX 0.00771 0.00000 0.00000 0.01783 0.00000
|
|
43 9PY 0.00000 0.00771 0.00000 0.00000 0.01783
|
|
44 9PZ 0.00000 0.00000 -0.00219 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.14327
|
|
42 9PX 0.00000 0.00227
|
|
43 9PY 0.00000 0.00000 0.00227
|
|
44 9PZ -0.00380 0.00000 0.00000 0.00034
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00927
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00181
|
|
47 10D-1 0.00000 0.00181
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
51 11D+1 0.00044 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00031
|
|
52 11D-1 0.00000 0.00031
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000
|
|
2 2S 2.00831 1.00415 1.00415 0.00000
|
|
3 3S 0.96923 0.48462 0.48462 0.00000
|
|
4 4S 0.98398 0.49199 0.49199 0.00000
|
|
5 5S 0.02191 0.01095 0.01095 0.00000
|
|
6 6PX 2.00048 1.00024 1.00024 0.00000
|
|
7 6PY 2.00048 1.00024 1.00024 0.00000
|
|
8 6PZ 1.99882 0.99941 0.99941 0.00000
|
|
9 7PX 1.16546 0.58273 0.58273 0.00000
|
|
10 7PY 1.16546 0.58273 0.58273 0.00000
|
|
11 7PZ 0.62676 0.31338 0.31338 0.00000
|
|
12 8PX 0.80341 0.40170 0.40170 0.00000
|
|
13 8PY 0.80341 0.40170 0.40170 0.00000
|
|
14 8PZ 0.36861 0.18431 0.18431 0.00000
|
|
15 9PX 0.01535 0.00768 0.00768 0.00000
|
|
16 9PY 0.01535 0.00768 0.00768 0.00000
|
|
17 9PZ -0.00946 -0.00473 -0.00473 0.00000
|
|
18 10D 0 0.02782 0.01391 0.01391 0.00000
|
|
19 10D+1 0.00715 0.00357 0.00357 0.00000
|
|
20 10D-1 0.00715 0.00357 0.00357 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00390 0.00195 0.00195 0.00000
|
|
24 11D+1 0.00816 0.00408 0.00408 0.00000
|
|
25 11D-1 0.00816 0.00408 0.00408 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Cl 1S 2.00012 1.00006 1.00006 0.00000
|
|
29 2S 2.00831 1.00415 1.00415 0.00000
|
|
30 3S 0.96923 0.48462 0.48462 0.00000
|
|
31 4S 0.98398 0.49199 0.49199 0.00000
|
|
32 5S 0.02191 0.01095 0.01095 0.00000
|
|
33 6PX 2.00048 1.00024 1.00024 0.00000
|
|
34 6PY 2.00048 1.00024 1.00024 0.00000
|
|
35 6PZ 1.99882 0.99941 0.99941 0.00000
|
|
36 7PX 1.16546 0.58273 0.58273 0.00000
|
|
37 7PY 1.16546 0.58273 0.58273 0.00000
|
|
38 7PZ 0.62676 0.31338 0.31338 0.00000
|
|
39 8PX 0.80341 0.40170 0.40170 0.00000
|
|
40 8PY 0.80341 0.40170 0.40170 0.00000
|
|
41 8PZ 0.36861 0.18431 0.18431 0.00000
|
|
42 9PX 0.01535 0.00768 0.00768 0.00000
|
|
43 9PY 0.01535 0.00768 0.00768 0.00000
|
|
44 9PZ -0.00946 -0.00473 -0.00473 0.00000
|
|
45 10D 0 0.02782 0.01391 0.01391 0.00000
|
|
46 10D+1 0.00715 0.00357 0.00357 0.00000
|
|
47 10D-1 0.00715 0.00357 0.00357 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00390 0.00195 0.00195 0.00000
|
|
51 11D+1 0.00816 0.00408 0.00408 0.00000
|
|
52 11D-1 0.00816 0.00408 0.00408 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.975884 0.024116
|
|
2 Cl 0.024116 16.975884
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 178.1568
|
|
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= -25.8046 YY= -25.8046 ZZ= -22.0060
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.2662 YY= -1.2662 ZZ= 2.5324
|
|
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= -28.9372 YYYY= -28.9372 ZZZZ= -151.6533 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.6457 XXZZ= -35.5806 YYZZ= -35.5806
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.584109110850D+01 E-N=-2.339707896534D+03 KE= 9.189894129917D+02
|
|
Symmetry AG KE= 3.694883073666D+02
|
|
Symmetry B1G KE= 1.538774202171D-34
|
|
Symmetry B2G KE= 4.633115711612D+01
|
|
Symmetry B3G KE= 4.633115711612D+01
|
|
Symmetry AU KE= 3.556245356876D-34
|
|
Symmetry B1U KE= 3.656625235200D+02
|
|
Symmetry B2U KE= 4.558813393643D+01
|
|
Symmetry B3U KE= 4.558813393643D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -104.900406 137.134512
|
|
2 (SGU)--O -104.900405 137.135813
|
|
3 (SGG)--O -10.623721 21.784358
|
|
4 (SGU)--O -10.623629 21.779217
|
|
5 (SGG)--O -8.091900 20.615434
|
|
6 (SGU)--O -8.091695 20.623852
|
|
7 (PIU)--O -8.086659 20.654596
|
|
8 (PIU)--O -8.086659 20.654596
|
|
9 (PIG)--O -8.086649 20.656110
|
|
10 (PIG)--O -8.086649 20.656110
|
|
11 (SGG)--O -1.217195 2.808033
|
|
12 (SGU)--O -1.022230 3.292380
|
|
13 (SGG)--O -0.595788 2.401817
|
|
14 (PIU)--O -0.568054 2.139471
|
|
15 (PIU)--O -0.568054 2.139471
|
|
16 (PIG)--O -0.449132 2.509468
|
|
17 (PIG)--O -0.449132 2.509468
|
|
18 (SGU)--V 0.013129 1.984033
|
|
19 (SGU)--V 0.117548 0.996370
|
|
20 (SGG)--V 0.123250 0.349824
|
|
21 (PIU)--V 0.133021 0.268698
|
|
22 (PIU)--V 0.133021 0.268698
|
|
23 (SGG)--V 0.158226 0.346905
|
|
24 (PIG)--V 0.162102 0.286694
|
|
25 (PIG)--V 0.162102 0.286694
|
|
26 (SGU)--V 0.296690 0.592997
|
|
27 (DLTG)--V 0.396153 0.705101
|
|
28 (DLTG)--V 0.396153 0.705101
|
|
29 (PIU)--V 0.399652 0.907409
|
|
30 (PIU)--V 0.399652 0.907409
|
|
31 (SGG)--V 0.524223 1.041362
|
|
32 (DLTU)--V 0.532392 0.867592
|
|
33 (DLTU)--V 0.532392 0.867592
|
|
34 (PIG)--V 0.682815 1.360205
|
|
35 (PIG)--V 0.682815 1.360205
|
|
36 (SGU)--V 0.700903 2.063976
|
|
37 (PIU)--V 0.870818 3.403979
|
|
38 (PIU)--V 0.870818 3.403979
|
|
39 (SGU)--V 0.970781 3.152425
|
|
40 (PIG)--V 0.989404 3.023284
|
|
41 (PIG)--V 0.989404 3.023284
|
|
42 (SGG)--V 1.037747 3.597493
|
|
43 (SGG)--V 1.165111 4.311802
|
|
44 (SGG)--V 1.337687 2.427303
|
|
45 (DLTG)--V 1.344524 2.404616
|
|
46 (DLTG)--V 1.344524 2.404616
|
|
47 (PIU)--V 1.345720 2.326298
|
|
48 (PIU)--V 1.345720 2.326298
|
|
49 (DLTU)--V 1.393451 2.430355
|
|
50 (DLTU)--V 1.393451 2.430355
|
|
51 (PIG)--V 1.452513 2.559152
|
|
52 (PIG)--V 1.452513 2.559152
|
|
53 (SGU)--V 1.559846 2.964954
|
|
54 (SGU)--V 1.831214 4.162595
|
|
Total kinetic energy from orbitals= 9.189894129917D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 5.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl2\LOOS\04-Apr-2019\
|
|
0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.016482
|
|
24\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.9661096\MP2=-919.2596
|
|
231\MP3=-919.284911\PUHF=-918.9661096\PMP2-0=-919.2596231\MP4SDQ=-919.
|
|
2853779\CCSD=-919.2851653\CCSD(T)=-919.2946438\RMSD=3.785e-09\PG=D*H [
|
|
C*(Cl1.Cl1)]\\@
|
|
|
|
|
|
Everywhere is walking distance if you have the time.
|
|
-- Steven Wright
|
|
Job cpu time: 0 days 1 hours 26 minutes 34.6 seconds.
|
|
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:45:07 2019.
|