11427 lines
774 KiB
Plaintext
11427 lines
774 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCO.inp
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Output=HCO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48250.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48251.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 30 11:16:41 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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O 1 CO
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H 1 CH 2 HCO
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Variables:
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CO 1.17621
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CH 1.1286
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HCO 124.03532
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 12 16 1
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AtmWgt= 12.0000000 15.9949146 1.0078250
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NucSpn= 0 0 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 11:16:41 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.176211
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3 1 0 0.935259 0.000000 -0.631679
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 O 1.176211 0.000000
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3 H 1.128595 2.035479 0.000000
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Stoichiometry CHO(2)
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Framework group CS[SG(CHO)]
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Deg. of freedom 3
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.062351 0.585200 0.000000
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2 8 0 0.062351 -0.591010 0.000000
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3 1 0 -0.872908 1.216880 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
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Leave Link 202 at Sat Mar 30 11:16:41 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.117825528522 1.105868501355 0.000000000000
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.117825528522 1.105868501355 0.000000000000
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.117825528522 1.105868501355 0.000000000000
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.117825528522 1.105868501355 0.000000000000
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.117825528522 1.105868501355 0.000000000000
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.117825528522 1.105868501355 0.000000000000
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.117825528522 1.105868501355 0.000000000000
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.117825528522 1.105868501355 0.000000000000
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.117825528522 1.105868501355 0.000000000000
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 G 1 bf 47 - 55 0.117825528522 1.105868501355 0.000000000000
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0.1011000000D+01 0.1000000000D+01
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Atom O2 Shell 16 S 8 bf 56 - 56 0.117825528522 -1.116847539523 0.000000000000
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0.6142000000D+05 0.1555184099D-03
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0.9199000000D+04 0.1184405834D-02
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0.2091000000D+04 0.6248769097D-02
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0.5909000000D+03 0.2559127665D-01
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0.1923000000D+03 0.8775669353D-01
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0.6932000000D+02 0.2307291002D+00
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0.2697000000D+02 0.4428043050D+00
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0.1110000000D+02 0.3336804620D+00
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Atom O2 Shell 17 S 7 bf 57 - 57 0.117825528522 -1.116847539523 0.000000000000
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0.9199000000D+04 -0.7858278867D-05
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0.5909000000D+03 -0.4745929019D-03
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0.1923000000D+03 -0.2159162994D-02
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0.6932000000D+02 -0.2375420471D-01
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0.2697000000D+02 -0.1019215293D+00
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0.1110000000D+02 -0.4532285868D+00
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0.4682000000D+01 -0.4847930118D+00
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Atom O2 Shell 18 S 1 bf 58 - 58 0.117825528522 -1.116847539523 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 59 - 59 0.117825528522 -1.116847539523 0.000000000000
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0.5547000000D+00 0.1000000000D+01
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Atom O2 Shell 20 S 1 bf 60 - 60 0.117825528522 -1.116847539523 0.000000000000
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0.2067000000D+00 0.1000000000D+01
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Atom O2 Shell 21 P 3 bf 61 - 63 0.117825528522 -1.116847539523 0.000000000000
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0.6342000000D+02 0.3132750252D-01
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0.1466000000D+02 0.2166542485D+00
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0.4459000000D+01 0.8352428422D+00
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Atom O2 Shell 22 P 1 bf 64 - 66 0.117825528522 -1.116847539523 0.000000000000
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0.1531000000D+01 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 67 - 69 0.117825528522 -1.116847539523 0.000000000000
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0.5302000000D+00 0.1000000000D+01
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Atom O2 Shell 24 P 1 bf 70 - 72 0.117825528522 -1.116847539523 0.000000000000
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0.1750000000D+00 0.1000000000D+01
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Atom O2 Shell 25 D 1 bf 73 - 77 0.117825528522 -1.116847539523 0.000000000000
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0.3775000000D+01 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 78 - 82 0.117825528522 -1.116847539523 0.000000000000
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0.1300000000D+01 0.1000000000D+01
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Atom O2 Shell 27 D 1 bf 83 - 87 0.117825528522 -1.116847539523 0.000000000000
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0.4440000000D+00 0.1000000000D+01
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Atom O2 Shell 28 F 1 bf 88 - 94 0.117825528522 -1.116847539523 0.000000000000
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0.2666000000D+01 0.1000000000D+01
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Atom O2 Shell 29 F 1 bf 95 - 101 0.117825528522 -1.116847539523 0.000000000000
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0.8590000000D+00 0.1000000000D+01
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Atom O2 Shell 30 G 1 bf 102 - 110 0.117825528522 -1.116847539523 0.000000000000
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0.1846000000D+01 0.1000000000D+01
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Atom H3 Shell 31 S 3 bf 111 - 111 -1.649557399306 2.299569308049 0.000000000000
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 32 S 1 bf 112 - 112 -1.649557399306 2.299569308049 0.000000000000
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 33 S 1 bf 113 - 113 -1.649557399306 2.299569308049 0.000000000000
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 34 S 1 bf 114 - 114 -1.649557399306 2.299569308049 0.000000000000
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 35 P 1 bf 115 - 117 -1.649557399306 2.299569308049 0.000000000000
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 36 P 1 bf 118 - 120 -1.649557399306 2.299569308049 0.000000000000
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 37 P 1 bf 121 - 123 -1.649557399306 2.299569308049 0.000000000000
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 38 D 1 bf 124 - 128 -1.649557399306 2.299569308049 0.000000000000
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 39 D 1 bf 129 - 133 -1.649557399306 2.299569308049 0.000000000000
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 40 F 1 bf 134 - 140 -1.649557399306 2.299569308049 0.000000000000
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0.1397000000D+01 0.1000000000D+01
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There are 116 symmetry adapted cartesian basis functions of A' symmetry.
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There are 59 symmetry adapted cartesian basis functions of A" symmetry.
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There are 90 symmetry adapted basis functions of A' symmetry.
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There are 50 symmetry adapted basis functions of A" symmetry.
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140 basis functions, 215 primitive gaussians, 175 cartesian basis functions
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8 alpha electrons 7 beta electrons
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nuclear repulsion energy 26.4883024281 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 11:16:41 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 140 RedAO= T EigKep= 4.78D-04 NBF= 90 50
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NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 90 50
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Leave Link 302 at Sat Mar 30 11:16:41 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 11:16:41 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 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= -113.308915320021
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A')
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Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
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(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
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(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
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(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
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(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
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(A') (A') (A') (A") (A') (A') (A") (A') (A") (A")
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(A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
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(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
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(A') (A') (A") (A") (A') (A') (A') (A") (A') (A')
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(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
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(A") (A') (A") (A') (A") (A') (A') (A") (A') (A")
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(A') (A") (A') (A") (A') (A') (A') (A") (A') (A')
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(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
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(A') (A')
|
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The electronic state of the initial guess is 2-A'.
|
|
Leave Link 401 at Sat Mar 30 11:16:42 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
IVT= 112755 IEndB= 112755 NGot= 33554432 MDV= 33489118
|
|
LenX= 33489118 LenY= 33458052
|
|
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.
|
|
Requested convergence on energy=1.00D-06.
|
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No special actions if energy rises.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
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FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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|
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.
|
|
E= -113.240663237395
|
|
DIIS: error= 3.09D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.240663237395 IErMin= 1 ErrMin= 3.09D-02
|
|
ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-01 BMatP= 2.05D-01
|
|
IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.223 Goal= None Shift= 0.000
|
|
GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.74D-03 MaxDP=1.06D-01 OVMax= 8.64D-02
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|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 8.54D-04 CP: 1.02D+00
|
|
E= -113.266368573675 Delta-E= -0.025705336280 Rises=F Damp=T
|
|
DIIS: error= 1.54D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.266368573675 IErMin= 2 ErrMin= 1.54D-02
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|
ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-02 BMatP= 2.05D-01
|
|
IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
|
|
Coeff-Com: -0.666D+00 0.167D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.564D+00 0.156D+01
|
|
Gap= 0.205 Goal= None Shift= 0.000
|
|
RMSDP=2.50D-03 MaxDP=1.85D-01 DE=-2.57D-02 OVMax= 8.79D-02
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|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 1.47D-03 CP: 9.36D-01 -1.17D+00
|
|
E= -113.287396438987 Delta-E= -0.021027865312 Rises=F Damp=F
|
|
DIIS: error= 1.43D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.287396438987 IErMin= 3 ErrMin= 1.43D-02
|
|
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 4.75D-02
|
|
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
|
|
Coeff-Com: -0.411D+00 0.776D+00 0.635D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.352D+00 0.666D+00 0.687D+00
|
|
Gap= 0.204 Goal= None Shift= 0.000
|
|
RMSDP=1.40D-03 MaxDP=7.87D-02 DE=-2.10D-02 OVMax= 4.82D-02
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|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 4.32D-04 CP: 9.74D-01 1.60D-01 6.00D-01
|
|
E= -113.294847410328 Delta-E= -0.007450971341 Rises=F Damp=F
|
|
DIIS: error= 1.91D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.294847410328 IErMin= 4 ErrMin= 1.91D-03
|
|
ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 1.11D-02
|
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
|
|
Coeff-Com: -0.724D-01 0.128D+00 0.174D+00 0.770D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.710D-01 0.126D+00 0.171D+00 0.774D+00
|
|
Gap= 0.204 Goal= None Shift= 0.000
|
|
RMSDP=2.68D-04 MaxDP=1.83D-02 DE=-7.45D-03 OVMax= 1.06D-02
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 1.32D-04 CP: 9.83D-01 3.79D-01 5.30D-01 9.39D-01
|
|
E= -113.295281003101 Delta-E= -0.000433592773 Rises=F Damp=F
|
|
DIIS: error= 1.46D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.295281003101 IErMin= 5 ErrMin= 1.46D-03
|
|
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-05 BMatP= 2.45D-04
|
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
|
|
Coeff-Com: 0.478D-01-0.865D-01-0.153D+00 0.299D-01 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.471D-01-0.852D-01-0.151D+00 0.295D-01 0.116D+01
|
|
Gap= 0.205 Goal= None Shift= 0.000
|
|
RMSDP=1.72D-04 MaxDP=1.54D-02 DE=-4.34D-04 OVMax= 7.20D-03
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 8.74D-05 CP: 9.78D-01 2.78D-01 5.98D-01 1.02D+00 1.15D+00
|
|
E= -113.295457070332 Delta-E= -0.000176067231 Rises=F Damp=F
|
|
DIIS: error= 6.87D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.295457070332 IErMin= 6 ErrMin= 6.87D-04
|
|
ErrMax= 6.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 9.00D-05
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03
|
|
Coeff-Com: 0.956D-02-0.168D-01-0.368D-01 0.488D-01-0.526D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.950D-02-0.167D-01-0.365D-01 0.484D-01-0.522D-01 0.105D+01
|
|
Gap= 0.205 Goal= None Shift= 0.000
|
|
RMSDP=7.84D-05 MaxDP=4.39D-03 DE=-1.76D-04 OVMax= 2.29D-03
|
|
|
|
Cycle 7 Pass 0 IDiag 1:
|
|
RMSU= 2.89D-05 CP: 9.79D-01 3.42D-01 5.80D-01 1.10D+00 1.32D+00
|
|
CP: 9.89D-01
|
|
E= -113.295503528122 Delta-E= -0.000046457790 Rises=F Damp=F
|
|
DIIS: error= 5.20D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.295503528122 IErMin= 7 ErrMin= 5.20D-04
|
|
ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 1.36D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03
|
|
Coeff-Com: 0.361D-02-0.624D-02-0.125D-01 0.315D-01-0.117D+00-0.197D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.359D-02-0.621D-02-0.124D-01 0.313D-01-0.117D+00-0.196D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=5.78D-05 MaxDP=4.66D-03 DE=-4.65D-05 OVMax= 1.97D-03
|
|
|
|
Cycle 8 Pass 0 IDiag 1:
|
|
RMSU= 1.06D-05 CP: 9.77D-01 3.05D-01 6.02D-01 1.13D+00 1.37D+00
|
|
CP: 1.27D+00 1.35D+00
|
|
E= -113.295530010307 Delta-E= -0.000026482185 Rises=F Damp=F
|
|
DIIS: error= 2.76D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.295530010307 IErMin= 8 ErrMin= 2.76D-04
|
|
ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 6.04D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
|
|
Coeff-Com: 0.540D-02-0.977D-02-0.129D-01-0.202D-01 0.159D+00-0.169D+00
|
|
Coeff-Com: -0.952D+00 0.200D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.539D-02-0.974D-02-0.129D-01-0.202D-01 0.159D+00-0.169D+00
|
|
Coeff: -0.950D+00 0.200D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=3.28D-05 MaxDP=9.54D-04 DE=-2.65D-05 OVMax= 2.15D-03
|
|
|
|
Cycle 9 Pass 0 IDiag 1:
|
|
RMSU= 5.77D-06 CP: 9.77D-01 3.18D-01 6.02D-01 1.17D+00 1.47D+00
|
|
CP: 1.35D+00 1.96D+00 1.67D+00
|
|
E= -113.295540361572 Delta-E= -0.000010351265 Rises=F Damp=F
|
|
DIIS: error= 4.87D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.295540361572 IErMin= 9 ErrMin= 4.87D-05
|
|
ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 1.24D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.119D-02 0.202D-02 0.439D-02 0.377D-02 0.106D-01 0.111D+00
|
|
Coeff-Com: -0.192D+00-0.226D+00 0.129D+01
|
|
Coeff: -0.119D-02 0.202D-02 0.439D-02 0.377D-02 0.106D-01 0.111D+00
|
|
Coeff: -0.192D+00-0.226D+00 0.129D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=1.85D-05 MaxDP=1.36D-03 DE=-1.04D-05 OVMax= 4.86D-04
|
|
|
|
Cycle 10 Pass 0 IDiag 1:
|
|
RMSU= 1.66D-06 CP: 9.77D-01 3.02D-01 6.08D-01 1.16D+00 1.46D+00
|
|
CP: 1.39D+00 1.98D+00 2.02D+00 1.10D+00
|
|
E= -113.295540803307 Delta-E= -0.000000441735 Rises=F Damp=F
|
|
DIIS: error= 1.82D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.295540803307 IErMin=10 ErrMin= 1.82D-05
|
|
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 7.77D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.146D-03 0.277D-03-0.184D-03-0.112D-02-0.139D-01 0.622D-02
|
|
Coeff-Com: 0.124D+00-0.204D+00-0.127D+00 0.122D+01
|
|
Coeff: -0.146D-03 0.277D-03-0.184D-03-0.112D-02-0.139D-01 0.622D-02
|
|
Coeff: 0.124D+00-0.204D+00-0.127D+00 0.122D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=3.12D-06 MaxDP=2.01D-04 DE=-4.42D-07 OVMax= 1.51D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.295540677645 Delta-E= 0.000000125662 Rises=F Damp=F
|
|
DIIS: error= 2.09D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.295540677645 IErMin= 1 ErrMin= 2.09D-06
|
|
ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-10 BMatP= 9.15D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=3.12D-06 MaxDP=2.01D-04 DE= 1.26D-07 OVMax= 1.45D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
RMSU= 3.88D-07 CP: 1.00D+00
|
|
E= -113.295540678372 Delta-E= -0.000000000728 Rises=F Damp=F
|
|
DIIS: error= 2.81D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.295540678372 IErMin= 1 ErrMin= 2.09D-06
|
|
ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 9.15D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.207D+00 0.793D+00
|
|
Coeff: 0.207D+00 0.793D+00
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-07 MaxDP=9.39D-06 DE=-7.28D-10 OVMax= 7.58D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
RMSU= 1.62D-07 CP: 1.00D+00 9.48D-01
|
|
E= -113.295540678617 Delta-E= -0.000000000244 Rises=F Damp=F
|
|
DIIS: error= 1.07D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.295540678617 IErMin= 3 ErrMin= 1.07D-06
|
|
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.67D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.183D+00 0.412D+00 0.771D+00
|
|
Coeff: -0.183D+00 0.412D+00 0.771D+00
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=6.41D-08 MaxDP=3.25D-06 DE=-2.44D-10 OVMax= 3.94D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
RMSU= 5.25D-08 CP: 1.00D+00 1.03D+00 1.11D+00
|
|
E= -113.295540678747 Delta-E= -0.000000000131 Rises=F Damp=F
|
|
DIIS: error= 3.28D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.295540678747 IErMin= 4 ErrMin= 3.28D-07
|
|
ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.42D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.298D-02-0.595D-01-0.455D+00 0.152D+01
|
|
Coeff: -0.298D-02-0.595D-01-0.455D+00 0.152D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=4.57D-08 MaxDP=1.29D-06 DE=-1.31D-10 OVMax= 2.71D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
RMSU= 2.61D-08 CP: 1.00D+00 1.09D+00 1.07D+00 1.54D+00
|
|
E= -113.295540678777 Delta-E= -0.000000000030 Rises=F Damp=F
|
|
DIIS: error= 1.88D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.295540678777 IErMin= 5 ErrMin= 1.88D-07
|
|
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.24D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.399D-02 0.296D-01-0.497D-01-0.775D-01 0.109D+01
|
|
Coeff: 0.399D-02 0.296D-01-0.497D-01-0.775D-01 0.109D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=2.43D-08 MaxDP=2.05D-06 DE=-2.97D-11 OVMax= 5.72D-07
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
RMSU= 8.69D-09 CP: 1.00D+00 1.08D+00 1.19D+00 1.74D+00 8.77D-01
|
|
E= -113.295540678781 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 1.39D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.295540678781 IErMin= 6 ErrMin= 1.39D-07
|
|
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 1.09D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.286D-02 0.433D-01 0.118D+00-0.466D+00-0.289D+00 0.160D+01
|
|
Coeff: -0.286D-02 0.433D-01 0.118D+00-0.466D+00-0.289D+00 0.160D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-08 MaxDP=3.61D-07 DE=-3.92D-12 OVMax= 7.08D-07
|
|
|
|
Cycle 17 Pass 1 IDiag 1:
|
|
RMSU= 3.38D-09 CP: 1.00D+00 1.10D+00 1.17D+00 1.86D+00 1.18D+00
|
|
CP: 1.40D+00
|
|
E= -113.295540678783 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 4.76D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.295540678783 IErMin= 7 ErrMin= 4.76D-08
|
|
ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 4.14D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.330D-04-0.203D-01-0.496D-01 0.241D+00-0.470D-02-0.101D+01
|
|
Coeff-Com: 0.185D+01
|
|
Coeff: 0.330D-04-0.203D-01-0.496D-01 0.241D+00-0.470D-02-0.101D+01
|
|
Coeff: 0.185D+01
|
|
Gap= 0.206 Goal= None Shift= 0.000
|
|
RMSDP=8.52D-09 MaxDP=6.16D-07 DE=-2.33D-12 OVMax= 4.55D-07
|
|
|
|
SCF Done: E(ROHF) = -113.295540679 A.U. after 17 cycles
|
|
NFock= 17 Conv=0.85D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.131336628084D+02 PE=-3.201518376821D+02 EE= 6.723433176685D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Sat Mar 30 11:17:45 2019, MaxMem= 33554432 cpu: 62.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 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 1.80D-04
|
|
Largest core mixing into a valence orbital is 2.96D-05
|
|
Largest valence mixing into a core orbital is 1.96D-04
|
|
Largest core mixing into a valence orbital is 3.34D-05
|
|
Range of M.O.s used for correlation: 3 140
|
|
NBasis= 140 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 138 NOA= 6 NOB= 5 NVA= 132 NVB= 133
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14144242D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14128945D+02
|
|
|
|
Singles contribution to E2= -0.3252308287D-02
|
|
Leave Link 801 at Sat Mar 30 11:17:49 2019, MaxMem= 33554432 cpu: 4.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 32776938
|
|
LASXX= 3853987 LTotXX= 3853987 LenRXX= 3853987
|
|
LTotAB= 3956880 MaxLAS= 12751200 LenRXY= 12751200
|
|
NonZer= 13238064 LenScr= 20316160 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 36921347
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 32776938
|
|
LASXX= 3221872 LTotXX= 3221872 LenRXX= 10626000
|
|
LTotAB= 3020584 MaxLAS= 10626000 LenRXY= 3020584
|
|
NonZer= 11031720 LenScr= 17104896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 30751480
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.1364660048D-01 E2= -0.5069865819D-01
|
|
alpha-beta T2 = 0.8068571739D-01 E2= -0.3002154466D+00
|
|
beta-beta T2 = 0.1500023598D-01 E2= -0.4770474128D-01
|
|
ANorm= 0.1054265691D+01
|
|
E2 = -0.4018711543D+00 EUMP2 = -0.11369741183311D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.11329554068D+03 E(PMP2)= -0.11369741183D+03
|
|
Leave Link 804 at Sat Mar 30 11:18:11 2019, MaxMem= 33554432 cpu: 21.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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.
|
|
Would need an additional 40114348 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 85 IRICut= 137 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 85 NMatS0= 0 NMatT0= 30 NMatD0= 85 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
MP4(R+Q)= 0.39304310D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.3542248D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3927934689
|
|
E3= 0.52532951D-02 EROMP3= -0.11369215854D+03
|
|
E4(SDQ)= -0.85615252D-02 ROMP4(SDQ)= -0.11370072006D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39258020 E(Corr)= -113.68812088
|
|
NORM(A)= 0.10509133D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 4.0011289D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3913989265
|
|
DE(Corr)= -0.38700444 E(CORR)= -113.68254512 Delta= 5.58D-03
|
|
NORM(A)= 0.10505988D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.9854328D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3966039547
|
|
DE(Corr)= -0.39081540 E(CORR)= -113.68635608 Delta=-3.81D-03
|
|
NORM(A)= 0.10534457D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.2877440D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4052494069
|
|
DE(Corr)= -0.39351760 E(CORR)= -113.68905828 Delta=-2.70D-03
|
|
NORM(A)= 0.10682988D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.1053698D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4031430862
|
|
DE(Corr)= -0.40711048 E(CORR)= -113.70265116 Delta=-1.36D-02
|
|
NORM(A)= 0.10639122D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 9.7071890D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4032680564
|
|
DE(Corr)= -0.40297269 E(CORR)= -113.69851337 Delta= 4.14D-03
|
|
NORM(A)= 0.10647242D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 3.7877392D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4032316556
|
|
DE(Corr)= -0.40324014 E(CORR)= -113.69878082 Delta=-2.67D-04
|
|
NORM(A)= 0.10648639D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.2041740D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4032567846
|
|
DE(Corr)= -0.40326765 E(CORR)= -113.69880833 Delta=-2.75D-05
|
|
NORM(A)= 0.10648734D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 9.6459151D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4032550139
|
|
DE(Corr)= -0.40324425 E(CORR)= -113.69878493 Delta= 2.34D-05
|
|
NORM(A)= 0.10648859D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 3.6564151D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4032510488
|
|
DE(Corr)= -0.40325387 E(CORR)= -113.69879455 Delta=-9.61D-06
|
|
NORM(A)= 0.10648795D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7065552D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4032536564
|
|
DE(Corr)= -0.40325231 E(CORR)= -113.69879298 Delta= 1.56D-06
|
|
NORM(A)= 0.10648823D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 6.4767091D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4032537260
|
|
DE(Corr)= -0.40325355 E(CORR)= -113.69879422 Delta=-1.24D-06
|
|
NORM(A)= 0.10648832D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.9155186D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4032540258
|
|
DE(Corr)= -0.40325380 E(CORR)= -113.69879448 Delta=-2.54D-07
|
|
NORM(A)= 0.10648845D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7729426D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4032542553
|
|
DE(Corr)= -0.40325415 E(CORR)= -113.69879483 Delta=-3.48D-07
|
|
NORM(A)= 0.10648851D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 8.8840296D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4032542114
|
|
DE(Corr)= -0.40325417 E(CORR)= -113.69879485 Delta=-2.53D-08
|
|
NORM(A)= 0.10648854D+01
|
|
CI/CC converged in 15 iterations to DelEn=-2.53D-08 Conv= 1.00D-07 ErrA1= 8.88D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.04D-02
|
|
Time for triples= 226.06 seconds.
|
|
T4(CCSD)= -0.20697259D-01
|
|
T5(CCSD)= 0.16134947D-02
|
|
CCSD(T)= -0.11371787862D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 11:32:58 2019, MaxMem= 33554432 cpu: 401.3
|
|
(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 (A') (A') (A') (A') (A') (A") (A') (A')
|
|
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A') (A")
|
|
(A") (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A') (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A')
|
|
The electronic state is 2-A'.
|
|
Alpha occ. eigenvalues -- -20.61395 -11.35905 -1.45815 -0.85570 -0.70769
|
|
Alpha occ. eigenvalues -- -0.64508 -0.58132 -0.38157
|
|
Alpha virt. eigenvalues -- 0.10410 0.13136 0.21779 0.29553 0.33626
|
|
Alpha virt. eigenvalues -- 0.36018 0.46626 0.46995 0.55395 0.58705
|
|
Alpha virt. eigenvalues -- 0.63453 0.63825 0.66690 0.75352 0.81465
|
|
Alpha virt. eigenvalues -- 0.88620 0.97824 1.05134 1.08463 1.11161
|
|
Alpha virt. eigenvalues -- 1.33446 1.38524 1.40327 1.47104 1.47617
|
|
Alpha virt. eigenvalues -- 1.58279 1.62510 1.68132 1.85677 1.89040
|
|
Alpha virt. eigenvalues -- 1.93346 1.98714 2.03952 2.06596 2.10026
|
|
Alpha virt. eigenvalues -- 2.16043 2.16546 2.29907 2.37870 2.37980
|
|
Alpha virt. eigenvalues -- 2.52447 2.57424 2.60138 2.68075 2.70996
|
|
Alpha virt. eigenvalues -- 3.00879 3.08495 3.26898 3.27355 3.28294
|
|
Alpha virt. eigenvalues -- 3.43772 3.57197 3.60778 3.64127 3.68792
|
|
Alpha virt. eigenvalues -- 3.95615 3.98503 4.23651 4.25190 4.29508
|
|
Alpha virt. eigenvalues -- 4.30103 4.47498 4.49651 4.62948 4.76557
|
|
Alpha virt. eigenvalues -- 4.98880 5.09741 5.12682 5.41548 5.62872
|
|
Alpha virt. eigenvalues -- 5.69386 5.76064 5.77869 5.90272 5.93099
|
|
Alpha virt. eigenvalues -- 6.01088 6.06925 6.18064 6.23525 6.25279
|
|
Alpha virt. eigenvalues -- 6.34274 6.38483 6.40681 6.50411 6.52094
|
|
Alpha virt. eigenvalues -- 6.61497 6.78020 6.82187 7.40624 7.53733
|
|
Alpha virt. eigenvalues -- 7.54949 7.72855 7.75400 7.83656 7.88922
|
|
Alpha virt. eigenvalues -- 8.06796 8.23412 8.34740 8.42571 8.74872
|
|
Alpha virt. eigenvalues -- 8.82541 8.99337 9.30850 9.32339 9.47836
|
|
Alpha virt. eigenvalues -- 9.50656 9.73299 10.00449 10.09767 10.49400
|
|
Alpha virt. eigenvalues -- 10.50539 10.58678 10.71916 10.88068 10.94931
|
|
Alpha virt. eigenvalues -- 11.15547 11.49425 11.52917 11.53557 11.77236
|
|
Alpha virt. eigenvalues -- 11.90095 11.97856 12.31940 12.51131 12.66097
|
|
Alpha virt. eigenvalues -- 12.72873 13.22901 13.87654 14.06035 14.43348
|
|
Alpha virt. eigenvalues -- 24.74762 42.63097
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.61395 -11.35905 -1.45815 -0.85570 -0.70769
|
|
1 1 C 1S 0.00000 0.62661 -0.06448 -0.08962 -0.00782
|
|
2 2S 0.00006 -0.40753 0.10190 0.14806 0.01347
|
|
3 3S 0.00006 0.01815 0.12235 0.18035 0.02676
|
|
4 4S 0.00013 -0.00553 0.15109 0.33243 -0.02975
|
|
5 5S -0.00087 -0.00045 0.01311 0.06208 -0.07991
|
|
6 6PX 0.00000 -0.00048 -0.00184 -0.04053 0.05058
|
|
7 6PY -0.00002 -0.00036 -0.05218 0.02013 -0.08740
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00001 -0.00015 -0.00413 -0.08226 0.10179
|
|
10 7PY -0.00022 -0.00054 -0.09813 0.04023 -0.16861
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00034 0.00169 -0.00428 -0.08174 0.11451
|
|
13 8PY -0.00055 -0.00112 -0.05984 0.06198 -0.13755
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00014 0.00017 0.00162 -0.01647 0.02370
|
|
16 9PY 0.00028 -0.00001 -0.00252 0.02614 -0.00234
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00002 -0.00004 -0.00522 -0.00332 -0.00241
|
|
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 0.00002 -0.00013 -0.00875 -0.00033 -0.00831
|
|
22 10D-2 0.00000 0.00003 -0.00004 -0.00219 0.00039
|
|
23 11D 0 -0.00011 -0.00054 -0.01041 -0.00715 0.00011
|
|
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 -0.00025 -0.00067 -0.01897 0.00160 -0.01618
|
|
27 11D-2 0.00000 -0.00029 0.00027 -0.00575 0.00211
|
|
28 12D 0 0.00002 0.00050 -0.00385 -0.00089 0.00657
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 -0.00020 -0.00005 -0.00964 0.00770 -0.00198
|
|
32 12D-2 0.00007 0.00058 -0.00008 -0.00464 0.00386
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|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00003 0.00012 0.00074 -0.00087
|
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35 13F-1 -0.00001 0.00012 0.00256 0.00053 0.00240
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 -0.00001 0.00000 0.00000 0.00110 -0.00204
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39 13F-3 0.00000 0.00029 0.00392 0.00217 0.00204
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 -0.00003 -0.00011 0.00022 0.00082 -0.00132
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|
42 14F-1 0.00009 0.00009 0.00259 -0.00039 0.00139
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 -0.00002 -0.00012 0.00101 0.00260 -0.00240
|
|
46 14F-3 0.00008 0.00000 0.00605 0.00274 -0.00011
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47 15G 0 0.00000 0.00006 0.00073 0.00017 0.00059
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00008 0.00118 0.00033 0.00118
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|
51 15G-2 0.00000 0.00005 -0.00005 -0.00022 0.00019
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00001 0.00006 0.00188 0.00017 0.00170
|
|
55 15G-4 0.00002 0.00009 -0.00020 -0.00074 0.00137
|
|
56 2 O 1S 0.58632 -0.00026 -0.11249 0.05174 0.03184
|
|
57 2S -0.44732 0.00037 0.19924 -0.09376 -0.05810
|
|
58 3S 0.01839 0.00038 0.23222 -0.11598 -0.07341
|
|
59 4S -0.00377 -0.00018 0.45200 -0.24592 -0.16612
|
|
60 5S 0.00202 0.00077 0.17631 -0.15804 -0.12296
|
|
61 6PX 0.00003 0.00001 -0.00151 -0.02021 0.04592
|
|
62 6PY 0.00148 0.00019 0.04066 0.07458 0.12627
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 7PX -0.00002 0.00006 -0.00271 -0.03728 0.08420
|
|
65 7PY -0.00022 0.00036 0.07643 0.13565 0.23051
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 8PX -0.00005 -0.00029 -0.00286 -0.04425 0.10586
|
|
68 8PY -0.00011 0.00001 0.08888 0.16168 0.28366
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX -0.00006 0.00010 -0.00179 -0.01224 0.04869
|
|
71 9PY 0.00030 0.00031 0.01543 0.07338 0.14003
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 10D 0 -0.00005 -0.00002 -0.00140 -0.00084 -0.00159
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 10D+2 -0.00010 -0.00003 -0.00207 -0.00181 -0.00300
|
|
77 10D-2 0.00000 0.00002 -0.00011 -0.00068 0.00114
|
|
78 11D 0 -0.00012 -0.00002 -0.00626 -0.00395 -0.00702
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00005 -0.00013 -0.01127 -0.00683 -0.01316
|
|
82 11D-2 -0.00003 -0.00010 -0.00022 -0.00413 0.00670
|
|
83 12D 0 -0.00003 0.00005 -0.00861 -0.00400 -0.01156
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.00003 0.00009 -0.01432 -0.00987 -0.02084
|
|
87 12D-2 -0.00005 -0.00025 -0.00033 -0.00292 0.00679
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00006 -0.00009
|
|
90 13F-1 -0.00003 -0.00006 -0.00069 -0.00020 -0.00065
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.00001 0.00002 0.00039 -0.00072
|
|
94 13F-3 -0.00005 -0.00007 -0.00108 -0.00051 -0.00132
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00004 -0.00003 0.00012 -0.00022
|
|
97 14F-1 0.00000 0.00001 -0.00278 -0.00093 -0.00280
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00002 0.00015 -0.00001 0.00115 -0.00230
|
|
101 14F-3 -0.00002 -0.00007 -0.00410 -0.00168 -0.00436
|
|
102 15G 0 0.00001 0.00003 0.00030 0.00007 0.00046
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00001 0.00006 0.00046 0.00010 0.00069
|
|
106 15G-2 0.00000 0.00001 0.00000 0.00008 -0.00014
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00002 0.00009 0.00066 0.00013 0.00093
|
|
110 15G-4 0.00000 0.00002 0.00001 0.00024 -0.00043
|
|
111 3 H 1S -0.00001 0.00009 0.00486 0.04857 -0.03973
|
|
112 2S 0.00002 0.00021 0.01144 0.12883 -0.10606
|
|
113 3S 0.00053 0.00326 0.01175 0.17004 -0.13402
|
|
114 4S 0.00010 0.00008 0.00146 0.02590 -0.03676
|
|
115 5PX -0.00001 0.00002 0.00061 0.00331 -0.00239
|
|
116 5PY -0.00001 0.00002 -0.00063 -0.00211 0.00121
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00005 0.00002 0.00127 0.01408 -0.00911
|
|
119 6PY 0.00001 -0.00015 -0.00219 -0.01066 0.00528
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00010 0.00107 -0.00011 0.01283 -0.00766
|
|
122 7PY -0.00017 -0.00069 -0.00249 -0.00896 0.00024
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.00001 -0.00001 -0.00015 -0.00071 0.00047
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
127 8D+2 0.00000 0.00001 0.00009 0.00047 -0.00026
|
|
128 8D-2 0.00000 -0.00003 -0.00023 -0.00113 0.00054
|
|
129 9D 0 0.00000 -0.00004 -0.00051 -0.00199 0.00029
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00001 -0.00008 -0.00082 0.00055 -0.00205
|
|
133 9D-2 -0.00002 -0.00011 -0.00080 -0.00363 0.00100
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.00001 0.00002 -0.00021 0.00023
|
|
136 10F-1 0.00000 0.00003 0.00003 0.00016 -0.00008
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 10F+3 -0.00001 -0.00006 0.00000 -0.00015 -0.00007
|
|
140 10F-3 0.00000 -0.00006 0.00010 -0.00025 0.00017
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.64508 -0.58132 -0.38157 0.10410 0.13136
|
|
1 1 C 1S 0.00000 -0.02923 -0.05041 0.00000 0.02999
|
|
2 2S 0.00000 0.04883 0.08680 0.00000 -0.05167
|
|
3 3S 0.00000 0.05631 0.09087 0.00000 -0.07243
|
|
4 4S 0.00000 0.14642 0.39896 0.00000 -0.21995
|
|
5 5S 0.00000 0.07260 0.43993 0.00000 -2.54215
|
|
6 6PX 0.00000 0.04808 0.11015 0.00000 0.04045
|
|
7 6PY 0.00000 0.05177 0.05787 0.00000 -0.02869
|
|
8 6PZ 0.07887 0.00000 0.00000 0.09226 0.00000
|
|
9 7PX 0.00000 0.09543 0.21977 0.00000 0.07252
|
|
10 7PY 0.00000 0.10091 0.11565 0.00000 -0.05796
|
|
11 7PZ 0.15777 0.00000 0.00000 0.20506 0.00000
|
|
12 8PX 0.00000 0.11764 0.26285 0.00000 0.41634
|
|
13 8PY 0.00000 0.08571 0.14865 0.00000 -0.25092
|
|
14 8PZ 0.19076 0.00000 0.00000 0.23315 0.00000
|
|
15 9PX 0.00000 0.03868 0.12864 0.00000 1.25584
|
|
16 9PY 0.00000 0.01287 0.08854 0.00000 -0.58447
|
|
17 9PZ 0.07236 0.00000 0.00000 0.80833 0.00000
|
|
18 10D 0 0.00000 0.00113 0.00256 0.00000 0.00249
|
|
19 10D+1 -0.00043 0.00000 0.00000 -0.00204 0.00000
|
|
20 10D-1 -0.00886 0.00000 0.00000 0.00748 0.00000
|
|
21 10D+2 0.00000 0.00345 0.00242 0.00000 -0.00048
|
|
22 10D-2 0.00000 -0.00923 0.01064 0.00000 0.00398
|
|
23 11D 0 0.00000 0.00082 -0.00174 0.00000 -0.01622
|
|
24 11D+1 -0.00139 0.00000 0.00000 0.00592 0.00000
|
|
25 11D-1 -0.02976 0.00000 0.00000 0.01584 0.00000
|
|
26 11D+2 0.00000 0.00447 0.00163 0.00000 -0.01229
|
|
27 11D-2 0.00000 -0.02959 0.02290 0.00000 -0.01602
|
|
28 12D 0 0.00000 0.00351 -0.02066 0.00000 0.12724
|
|
29 12D+1 -0.00422 0.00000 0.00000 -0.01457 0.00000
|
|
30 12D-1 -0.02764 0.00000 0.00000 0.00275 0.00000
|
|
31 12D+2 0.00000 -0.00638 0.00007 0.00000 -0.11428
|
|
32 12D-2 0.00000 -0.01558 0.01772 0.00000 0.09345
|
|
33 13F 0 -0.00288 0.00000 0.00000 0.00249 0.00000
|
|
34 13F+1 0.00000 -0.00074 -0.00001 0.00000 0.00213
|
|
35 13F-1 0.00000 -0.00086 -0.00047 0.00000 -0.00002
|
|
36 13F+2 -0.00413 0.00000 0.00000 0.00274 0.00000
|
|
37 13F-2 -0.00013 0.00000 0.00000 0.00022 0.00000
|
|
38 13F+3 0.00000 -0.00449 0.00184 0.00000 -0.00004
|
|
39 13F-3 0.00000 -0.00077 -0.00040 0.00000 0.00253
|
|
40 14F 0 -0.00392 0.00000 0.00000 0.00058 0.00000
|
|
41 14F+1 0.00000 -0.00124 0.00231 0.00000 -0.01180
|
|
42 14F-1 0.00000 -0.00001 -0.00094 0.00000 0.00057
|
|
43 14F+2 -0.00645 0.00000 0.00000 -0.00488 0.00000
|
|
44 14F-2 0.00017 0.00000 0.00000 0.00308 0.00000
|
|
45 14F+3 0.00000 -0.00557 0.00096 0.00000 -0.00676
|
|
46 14F-3 0.00000 -0.00030 0.00830 0.00000 0.00358
|
|
47 15G 0 0.00000 -0.00022 0.00014 0.00000 0.00063
|
|
48 15G+1 0.00006 0.00000 0.00000 -0.00095 0.00000
|
|
49 15G-1 0.00189 0.00000 0.00000 0.00015 0.00000
|
|
50 15G+2 0.00000 -0.00026 -0.00022 0.00000 0.00068
|
|
51 15G-2 0.00000 0.00075 0.00064 0.00000 0.00261
|
|
52 15G+3 -0.00002 0.00000 0.00000 -0.00010 0.00000
|
|
53 15G-3 0.00201 0.00000 0.00000 -0.00174 0.00000
|
|
54 15G+4 0.00000 -0.00061 -0.00100 0.00000 -0.00096
|
|
55 15G-4 0.00000 0.00275 0.00048 0.00000 0.00262
|
|
56 2 O 1S 0.00000 -0.00109 0.00790 0.00000 0.00220
|
|
57 2S 0.00000 0.00209 -0.01450 0.00000 -0.00314
|
|
58 3S 0.00000 0.00351 -0.01737 0.00000 0.00429
|
|
59 4S 0.00000 0.00714 -0.04371 0.00000 -0.06124
|
|
60 5S 0.00000 0.00188 -0.09413 0.00000 0.02833
|
|
61 6PX 0.00000 0.14938 -0.08967 0.00000 -0.01579
|
|
62 6PY 0.00000 -0.03953 -0.02411 0.00000 0.01105
|
|
63 6PZ 0.14558 0.00000 0.00000 -0.09331 0.00000
|
|
64 7PX 0.00000 0.27309 -0.16489 0.00000 -0.03524
|
|
65 7PY 0.00000 -0.07227 -0.04384 0.00000 0.02111
|
|
66 7PZ 0.26673 0.00000 0.00000 -0.18379 0.00000
|
|
67 8PX 0.00000 0.34941 -0.21766 0.00000 -0.03031
|
|
68 8PY 0.00000 -0.09288 -0.07146 0.00000 -0.00285
|
|
69 8PZ 0.34503 0.00000 0.00000 -0.19729 0.00000
|
|
70 9PX 0.00000 0.19930 -0.21570 0.00000 -0.28934
|
|
71 9PY 0.00000 -0.05014 -0.06852 0.00000 0.07919
|
|
72 9PZ 0.18744 0.00000 0.00000 -0.51619 0.00000
|
|
73 10D 0 0.00000 0.00047 0.00044 0.00000 -0.00054
|
|
74 10D+1 -0.00003 0.00000 0.00000 0.00006 0.00000
|
|
75 10D-1 0.00317 0.00000 0.00000 0.00030 0.00000
|
|
76 10D+2 0.00000 0.00086 0.00020 0.00000 0.00010
|
|
77 10D-2 0.00000 0.00238 0.00067 0.00000 0.00036
|
|
78 11D 0 0.00000 0.00243 0.00163 0.00000 0.00276
|
|
79 11D+1 -0.00007 0.00000 0.00000 -0.00070 0.00000
|
|
80 11D-1 0.01785 0.00000 0.00000 0.01045 0.00000
|
|
81 11D+2 0.00000 0.00417 0.00262 0.00000 0.00139
|
|
82 11D-2 0.00000 0.01341 0.00401 0.00000 0.00514
|
|
83 12D 0 0.00000 0.00443 0.00796 0.00000 -0.00598
|
|
84 12D+1 -0.00086 0.00000 0.00000 0.00275 0.00000
|
|
85 12D-1 0.02670 0.00000 0.00000 -0.01609 0.00000
|
|
86 12D+2 0.00000 0.00655 0.00871 0.00000 0.01988
|
|
87 12D-2 0.00000 0.01925 -0.00646 0.00000 -0.03922
|
|
88 13F 0 -0.00064 0.00000 0.00000 -0.00068 0.00000
|
|
89 13F+1 0.00000 -0.00001 -0.00024 0.00000 -0.00027
|
|
90 13F-1 0.00000 0.00027 0.00028 0.00000 0.00029
|
|
91 13F+2 -0.00135 0.00000 0.00000 -0.00061 0.00000
|
|
92 13F-2 0.00004 0.00000 0.00000 -0.00017 0.00000
|
|
93 13F+3 0.00000 -0.00134 -0.00056 0.00000 -0.00134
|
|
94 13F-3 0.00000 0.00059 0.00017 0.00000 -0.00053
|
|
95 14F 0 -0.00309 0.00000 0.00000 0.00083 0.00000
|
|
96 14F+1 0.00000 -0.00034 0.00024 0.00000 0.00222
|
|
97 14F-1 0.00000 0.00109 0.00143 0.00000 -0.00052
|
|
98 14F+2 -0.00564 0.00000 0.00000 0.00169 0.00000
|
|
99 14F-2 -0.00003 0.00000 0.00000 0.00041 0.00000
|
|
100 14F+3 0.00000 -0.00516 0.00134 0.00000 0.00968
|
|
101 14F-3 0.00000 0.00145 0.00159 0.00000 0.00398
|
|
102 15G 0 0.00000 -0.00023 -0.00024 0.00000 -0.00008
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
104 15G-1 -0.00096 0.00000 0.00000 0.00031 0.00000
|
|
105 15G+2 0.00000 -0.00033 -0.00036 0.00000 -0.00003
|
|
106 15G-2 0.00000 -0.00035 0.00014 0.00000 0.00050
|
|
107 15G+3 0.00001 0.00000 0.00000 0.00005 0.00000
|
|
108 15G-3 -0.00090 0.00000 0.00000 0.00014 0.00000
|
|
109 15G+4 0.00000 -0.00039 -0.00042 0.00000 0.00008
|
|
110 15G-4 0.00000 -0.00101 0.00028 0.00000 0.00091
|
|
111 3 H 1S 0.00000 0.01630 -0.03666 0.00000 -0.00806
|
|
112 2S 0.00000 0.04419 -0.10487 0.00000 0.00630
|
|
113 3S 0.00000 0.10192 -0.33198 0.00000 0.38306
|
|
114 4S 0.00000 0.04281 -0.17091 0.00000 3.23734
|
|
115 5PX 0.00000 0.00133 0.00147 0.00000 0.00539
|
|
116 5PY 0.00000 0.00029 0.00056 0.00000 -0.00471
|
|
117 5PZ 0.00094 0.00000 0.00000 0.00292 0.00000
|
|
118 6PX 0.00000 0.00518 -0.00850 0.00000 -0.05877
|
|
119 6PY 0.00000 0.00096 0.01498 0.00000 0.04695
|
|
120 6PZ 0.00423 0.00000 0.00000 0.01453 0.00000
|
|
121 7PX 0.00000 0.01465 -0.03420 0.00000 0.32071
|
|
122 7PY 0.00000 -0.00605 0.03232 0.00000 -0.30081
|
|
123 7PZ 0.00537 0.00000 0.00000 0.04174 0.00000
|
|
124 8D 0 0.00000 -0.00023 0.00029 0.00000 0.00361
|
|
125 8D+1 0.00032 0.00000 0.00000 0.00026 0.00000
|
|
126 8D-1 -0.00030 0.00000 0.00000 -0.00071 0.00000
|
|
127 8D+2 0.00000 0.00037 0.00045 0.00000 -0.00047
|
|
128 8D-2 0.00000 -0.00032 0.00067 0.00000 0.00519
|
|
129 9D 0 0.00000 0.00016 0.00361 0.00000 -0.01630
|
|
130 9D+1 0.00145 0.00000 0.00000 0.00977 0.00000
|
|
131 9D-1 -0.00110 0.00000 0.00000 -0.00413 0.00000
|
|
132 9D+2 0.00000 0.00181 -0.00123 0.00000 -0.00559
|
|
133 9D-2 0.00000 -0.00083 0.00804 0.00000 -0.02374
|
|
134 10F 0 -0.00028 0.00000 0.00000 -0.00124 0.00000
|
|
135 10F+1 0.00000 0.00002 0.00048 0.00000 0.00032
|
|
136 10F-1 0.00000 -0.00008 -0.00027 0.00000 0.00054
|
|
137 10F+2 0.00006 0.00000 0.00000 0.00048 0.00000
|
|
138 10F-2 -0.00020 0.00000 0.00000 -0.00197 0.00000
|
|
139 10F+3 0.00000 -0.00011 0.00018 0.00000 -0.00161
|
|
140 10F-3 0.00000 -0.00053 0.00094 0.00000 0.00105
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.21779 0.29553 0.33626 0.36018 0.46626
|
|
1 1 C 1S 0.00575 0.02418 0.00000 0.02959 0.00900
|
|
2 2S -0.01101 -0.04157 0.00000 -0.04415 -0.00689
|
|
3 3S 0.16444 -0.07652 0.00000 -0.48009 0.45528
|
|
4 4S -1.19871 -0.30488 0.00000 2.61150 -3.71858
|
|
5 5S -2.46224 -0.17169 0.00000 7.45693 -1.75377
|
|
6 6PX 0.00389 -0.09068 0.00000 -0.01889 -0.03405
|
|
7 6PY -0.00440 -0.02295 0.00000 -0.02898 -0.00452
|
|
8 6PZ 0.00000 0.00000 -0.14206 0.00000 0.00000
|
|
9 7PX 0.02779 -0.04091 0.00000 -0.03899 -0.02308
|
|
10 7PY 0.04518 -0.01390 0.00000 -0.05456 0.16437
|
|
11 7PZ 0.00000 0.00000 -0.13022 0.00000 0.00000
|
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12 8PX -0.19482 -0.22662 0.00000 -2.18486 -0.54550
|
|
13 8PY 1.44769 -1.15548 0.00000 -0.05504 3.17629
|
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14 8PZ 0.00000 0.00000 -1.07446 0.00000 0.00000
|
|
15 9PX -0.15191 1.99917 0.00000 -2.50497 0.11207
|
|
16 9PY 2.14585 -0.25624 0.00000 1.71458 0.63165
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17 9PZ 0.00000 0.00000 1.29374 0.00000 0.00000
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18 10D 0 -0.00840 0.00785 0.00000 0.02514 0.00038
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19 10D+1 0.00000 0.00000 -0.00458 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.00722 0.00000 0.00000
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21 10D+2 -0.01643 0.00738 0.00000 -0.00127 -0.00989
|
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22 10D-2 -0.00050 -0.00472 0.00000 0.01213 0.00354
|
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23 11D 0 0.07516 -0.04646 0.00000 -0.23975 0.21096
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24 11D+1 0.00000 0.00000 0.03070 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.05889 0.00000 0.00000
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26 11D+2 0.14490 -0.09232 0.00000 -0.05817 0.40639
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27 11D-2 -0.00037 0.08950 0.00000 -0.19552 -0.00239
|
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28 12D 0 0.23253 0.01958 0.00000 -0.75583 0.45963
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29 12D+1 0.00000 0.00000 -0.05663 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.02859 0.00000 0.00000
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31 12D+2 0.63263 -0.46688 0.00000 0.07427 0.80570
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32 12D-2 -0.12776 0.14482 0.00000 -1.20644 -0.17657
|
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33 13F 0 0.00000 0.00000 0.00760 0.00000 0.00000
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34 13F+1 -0.00122 0.00192 0.00000 0.00252 -0.00009
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35 13F-1 -0.00215 0.00355 0.00000 0.00528 -0.01985
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36 13F+2 0.00000 0.00000 0.00453 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00329 0.00000 0.00000
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38 13F+3 0.00143 0.00173 0.00000 0.00167 -0.00351
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39 13F-3 -0.00543 -0.00106 0.00000 0.01243 -0.03087
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40 14F 0 0.00000 0.00000 0.03463 0.00000 0.00000
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41 14F+1 0.01566 -0.01420 0.00000 0.11982 0.02194
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42 14F-1 -0.08322 0.06198 0.00000 -0.02373 -0.15485
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43 14F+2 0.00000 0.00000 0.03924 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00957 0.00000 0.00000
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45 14F+3 -0.01518 0.03082 0.00000 0.00235 0.08339
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46 14F-3 -0.07877 0.07106 0.00000 0.26244 -0.12643
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47 15G 0 -0.00398 0.00417 0.00000 0.01391 -0.01110
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48 15G+1 0.00000 0.00000 -0.00562 0.00000 0.00000
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49 15G-1 0.00000 0.00000 -0.00942 0.00000 0.00000
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50 15G+2 -0.00870 0.00516 0.00000 -0.00074 -0.01723
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51 15G-2 0.00057 -0.00459 0.00000 0.01192 -0.00044
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52 15G+3 0.00000 0.00000 -0.00147 0.00000 0.00000
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53 15G-3 0.00000 0.00000 -0.01817 0.00000 0.00000
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54 15G+4 -0.00741 0.01444 0.00000 0.00157 -0.02788
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55 15G-4 -0.00330 -0.02035 0.00000 -0.01858 -0.00826
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56 2 O 1S -0.03364 0.00094 0.00000 0.00711 -0.00713
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57 2S 0.06640 0.00334 0.00000 -0.00992 -0.00666
|
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58 3S 0.07364 0.06004 0.00000 0.03461 -0.19334
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|
59 4S 0.23284 -0.37671 0.00000 -0.26132 0.74366
|
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60 5S 4.29828 -0.99076 0.00000 -2.32618 5.10049
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61 6PX -0.00527 -0.01301 0.00000 0.03667 0.01635
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62 6PY 0.00633 0.01018 0.00000 0.01218 -0.05875
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63 6PZ 0.00000 0.00000 0.01816 0.00000 0.00000
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64 7PX -0.00510 -0.03796 0.00000 0.07618 0.01955
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65 7PY -0.05113 0.02272 0.00000 0.05030 -0.19407
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|
66 7PZ 0.00000 0.00000 0.01933 0.00000 0.00000
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67 8PX -0.03046 0.05804 0.00000 0.06507 0.11830
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|
68 8PY 0.63465 -0.27360 0.00000 -0.43874 1.00345
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69 8PZ 0.00000 0.00000 0.14387 0.00000 0.00000
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70 9PX -0.00229 -0.32624 0.00000 0.03609 -0.03781
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71 9PY 1.15928 -0.32906 0.00000 -1.22482 2.87229
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72 9PZ 0.00000 0.00000 0.05645 0.00000 0.00000
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73 10D 0 0.00277 -0.00223 0.00000 0.00198 0.00479
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74 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000
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75 10D-1 0.00000 0.00000 -0.00588 0.00000 0.00000
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76 10D+2 0.00386 -0.00123 0.00000 -0.00390 0.00810
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|
77 10D-2 0.00014 -0.00569 0.00000 -0.00191 -0.00320
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|
78 11D 0 -0.01941 0.01519 0.00000 -0.00198 -0.01294
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79 11D+1 0.00000 0.00000 -0.00246 0.00000 0.00000
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80 11D-1 0.00000 0.00000 -0.00054 0.00000 0.00000
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81 11D+2 -0.02786 0.01447 0.00000 0.02323 -0.02385
|
|
82 11D-2 0.00078 0.01225 0.00000 0.00757 0.00793
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83 12D 0 -0.11037 0.00528 0.00000 0.16621 -0.33515
|
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84 12D+1 0.00000 0.00000 0.00972 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.06386 0.00000 0.00000
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86 12D+2 -0.20501 0.07962 0.00000 0.19252 -0.56253
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87 12D-2 0.00144 0.00269 0.00000 -0.02300 0.02990
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88 13F 0 0.00000 0.00000 0.00285 0.00000 0.00000
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89 13F+1 0.00017 0.00044 0.00000 0.00052 0.00040
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|
90 13F-1 -0.00033 0.00222 0.00000 0.00070 0.00261
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91 13F+2 0.00000 0.00000 0.00385 0.00000 0.00000
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92 13F-2 0.00000 0.00000 -0.00026 0.00000 0.00000
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93 13F+3 0.00020 0.00211 0.00000 0.00026 0.00159
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|
94 13F-3 -0.00033 0.00113 0.00000 -0.00068 0.00187
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95 14F 0 0.00000 0.00000 -0.02003 0.00000 0.00000
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96 14F+1 -0.00145 -0.00455 0.00000 -0.00344 -0.00360
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97 14F-1 -0.02030 -0.00446 0.00000 0.01266 -0.06071
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98 14F+2 0.00000 0.00000 -0.02731 0.00000 0.00000
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99 14F-2 0.00000 0.00000 0.00076 0.00000 0.00000
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100 14F+3 -0.00247 -0.02076 0.00000 -0.00241 -0.01534
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101 14F-3 -0.02481 0.00595 0.00000 0.02760 -0.06821
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102 15G 0 0.00173 0.00015 0.00000 -0.00079 0.00409
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103 15G+1 0.00000 0.00000 0.00024 0.00000 0.00000
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104 15G-1 0.00000 0.00000 -0.00240 0.00000 0.00000
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105 15G+2 0.00244 0.00008 0.00000 -0.00137 0.00602
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106 15G-2 -0.00028 -0.00071 0.00000 0.00000 -0.00011
|
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107 15G+3 0.00000 0.00000 0.00052 0.00000 0.00000
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108 15G-3 0.00000 0.00000 -0.00252 0.00000 0.00000
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109 15G+4 0.00266 -0.00087 0.00000 -0.00236 0.00772
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110 15G-4 -0.00036 -0.00276 0.00000 0.00082 -0.00064
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111 3 H 1S 0.00517 0.01513 0.00000 -0.01372 -0.01816
|
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112 2S 0.00864 -0.09313 0.00000 -0.04640 -0.04058
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|
113 3S -0.45902 1.53554 0.00000 -5.57489 -1.14292
|
|
114 4S -0.18006 0.62026 0.00000 -3.31993 0.38055
|
|
115 5PX 0.00152 -0.01249 0.00000 0.02289 -0.00166
|
|
116 5PY 0.00092 -0.00241 0.00000 -0.02235 -0.01259
|
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117 5PZ 0.00000 0.00000 -0.01336 0.00000 0.00000
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|
118 6PX -0.00711 0.06597 0.00000 -0.21923 -0.02587
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119 6PY 0.01622 0.01253 0.00000 0.19242 0.03628
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120 6PZ 0.00000 0.00000 0.05482 0.00000 0.00000
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|
121 7PX -0.07008 0.27918 0.00000 -1.55898 -0.36607
|
|
122 7PY 0.16503 -0.42306 0.00000 1.01679 -0.15912
|
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123 7PZ 0.00000 0.00000 -0.13944 0.00000 0.00000
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124 8D 0 0.00174 0.00224 0.00000 0.00011 0.00061
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125 8D+1 0.00000 0.00000 -0.00165 0.00000 0.00000
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126 8D-1 0.00000 0.00000 0.00005 0.00000 0.00000
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127 8D+2 0.00026 0.00163 0.00000 0.00035 0.00419
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128 8D-2 -0.00073 0.00338 0.00000 -0.00190 0.00348
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129 9D 0 -0.00202 -0.04537 0.00000 0.11095 0.00875
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130 9D+1 0.00000 0.00000 0.02393 0.00000 0.00000
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131 9D-1 0.00000 0.00000 -0.00946 0.00000 0.00000
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132 9D+2 0.01033 0.02465 0.00000 -0.05237 -0.04996
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133 9D-2 0.01173 -0.05135 0.00000 0.20095 -0.01079
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134 10F 0 0.00000 0.00000 -0.00349 0.00000 0.00000
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135 10F+1 0.00048 -0.00858 0.00000 0.00859 -0.00082
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136 10F-1 -0.00081 0.00374 0.00000 -0.00703 0.00049
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137 10F+2 0.00000 0.00000 0.00171 0.00000 0.00000
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138 10F-2 0.00000 0.00000 -0.00428 0.00000 0.00000
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139 10F+3 0.00393 0.00351 0.00000 0.00685 -0.00011
|
|
140 10F-3 -0.00218 -0.00677 0.00000 0.01405 0.00103
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.46995 0.55395 0.58705 0.63453 0.63825
|
|
1 1 C 1S 0.04790 0.00000 -0.03737 0.00000 -0.01573
|
|
2 2S -0.08762 0.00000 0.05834 0.00000 0.05084
|
|
3 3S -0.18018 0.00000 -0.11868 0.00000 0.30648
|
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4 4S 0.18535 0.00000 1.67524 0.00000 0.16546
|
|
5 5S 3.82063 0.00000 -0.74371 0.00000 -0.45450
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6 6PX 0.08198 0.00000 -0.02993 0.00000 0.02404
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7 6PY -0.03860 0.00000 -0.00779 0.00000 -0.07575
|
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8 6PZ 0.00000 0.02039 0.00000 0.03519 0.00000
|
|
9 7PX 0.18346 0.00000 -0.05832 0.00000 0.05752
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|
10 7PY -0.06115 0.00000 -0.12968 0.00000 -0.24565
|
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11 7PZ 0.00000 0.03611 0.00000 0.07692 0.00000
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12 8PX -0.85056 0.00000 -0.05308 0.00000 -0.19809
|
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13 8PY 0.95398 0.00000 0.06883 0.00000 0.14818
|
|
14 8PZ 0.00000 0.15340 0.00000 -0.49045 0.00000
|
|
15 9PX -0.99618 0.00000 0.50639 0.00000 -0.89672
|
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16 9PY 0.75456 0.00000 0.73786 0.00000 1.52384
|
|
17 9PZ 0.00000 0.15669 0.00000 -1.04512 0.00000
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18 10D 0 -0.01081 0.00000 -0.01747 0.00000 0.00832
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19 10D+1 0.00000 0.04497 0.00000 -0.00253 0.00000
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20 10D-1 0.00000 -0.00056 0.00000 -0.00929 0.00000
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21 10D+2 0.00364 0.00000 0.01895 0.00000 0.00565
|
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22 10D-2 0.00050 0.00000 0.02053 0.00000 -0.01049
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23 11D 0 -0.00986 0.00000 -0.00253 0.00000 0.02945
|
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24 11D+1 0.00000 -0.09876 0.00000 -0.00057 0.00000
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25 11D-1 0.00000 -0.00202 0.00000 0.18579 0.00000
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26 11D+2 0.07257 0.00000 -0.08233 0.00000 0.05195
|
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27 11D-2 -0.09793 0.00000 -0.14346 0.00000 0.12708
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28 12D 0 -0.63228 0.00000 -0.44609 0.00000 0.86049
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29 12D+1 0.00000 0.78003 0.00000 -0.15824 0.00000
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30 12D-1 0.00000 0.04983 0.00000 1.00310 0.00000
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|
31 12D+2 0.41566 0.00000 0.39789 0.00000 1.11930
|
|
32 12D-2 -0.86604 0.00000 -0.49709 0.00000 0.57584
|
|
33 13F 0 0.00000 0.00038 0.00000 0.00183 0.00000
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|
34 13F+1 -0.00200 0.00000 -0.00014 0.00000 -0.00074
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|
35 13F-1 -0.00171 0.00000 0.00920 0.00000 0.00855
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36 13F+2 0.00000 0.00008 0.00000 -0.00069 0.00000
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37 13F-2 0.00000 0.00210 0.00000 0.00198 0.00000
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38 13F+3 -0.00042 0.00000 -0.00408 0.00000 0.00218
|
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39 13F-3 -0.00642 0.00000 0.00940 0.00000 0.01235
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40 14F 0 0.00000 0.00048 0.00000 0.14939 0.00000
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41 14F+1 0.04908 0.00000 0.01091 0.00000 0.00472
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42 14F-1 -0.03912 0.00000 -0.06744 0.00000 -0.10615
|
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43 14F+2 0.00000 -0.00382 0.00000 0.23464 0.00000
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44 14F-2 0.00000 -0.02061 0.00000 -0.02846 0.00000
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45 14F+3 -0.00940 0.00000 -0.03331 0.00000 0.08739
|
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46 14F-3 0.06294 0.00000 0.03445 0.00000 -0.23710
|
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47 15G 0 0.00168 0.00000 0.00468 0.00000 -0.01418
|
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48 15G+1 0.00000 -0.00384 0.00000 0.00321 0.00000
|
|
49 15G-1 0.00000 0.00208 0.00000 -0.03300 0.00000
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50 15G+2 -0.00268 0.00000 -0.00238 0.00000 -0.01330
|
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51 15G-2 0.00332 0.00000 0.01416 0.00000 -0.01458
|
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52 15G+3 0.00000 -0.00340 0.00000 -0.00143 0.00000
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53 15G-3 0.00000 -0.00287 0.00000 -0.02385 0.00000
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54 15G+4 -0.00458 0.00000 -0.01207 0.00000 -0.00994
|
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55 15G-4 -0.00199 0.00000 0.00692 0.00000 -0.00798
|
|
56 2 O 1S -0.00580 0.00000 0.01283 0.00000 0.02656
|
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57 2S 0.00527 0.00000 -0.01776 0.00000 -0.05011
|
|
58 3S -0.03356 0.00000 0.01816 0.00000 -0.09972
|
|
59 4S 0.19540 0.00000 -0.13018 0.00000 0.41667
|
|
60 5S 0.05737 0.00000 0.12205 0.00000 1.69771
|
|
61 6PX -0.01204 0.00000 0.07151 0.00000 -0.05112
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62 6PY 0.00323 0.00000 -0.01813 0.00000 -0.04569
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63 6PZ 0.00000 -0.01338 0.00000 -0.11606 0.00000
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64 7PX -0.02923 0.00000 0.09390 0.00000 -0.06825
|
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65 7PY -0.00005 0.00000 -0.02690 0.00000 -0.07893
|
|
66 7PZ 0.00000 -0.02043 0.00000 -0.14468 0.00000
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|
67 8PX -0.02309 0.00000 0.26942 0.00000 -0.15955
|
|
68 8PY 0.11148 0.00000 -0.10552 0.00000 0.26598
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69 8PZ 0.00000 -0.04876 0.00000 -0.36339 0.00000
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70 9PX -0.56157 0.00000 -1.06457 0.00000 1.25594
|
|
71 9PY 0.26176 0.00000 -0.75546 0.00000 -0.79647
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72 9PZ 0.00000 -0.01449 0.00000 2.44803 0.00000
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73 10D 0 0.00071 0.00000 -0.00350 0.00000 0.00205
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74 10D+1 0.00000 0.00340 0.00000 -0.00031 0.00000
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75 10D-1 0.00000 0.00092 0.00000 0.00054 0.00000
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76 10D+2 0.00062 0.00000 -0.00055 0.00000 0.00072
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77 10D-2 0.00102 0.00000 -0.00285 0.00000 0.00157
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78 11D 0 -0.00784 0.00000 -0.01299 0.00000 -0.02995
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79 11D+1 0.00000 0.00968 0.00000 -0.00182 0.00000
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80 11D-1 0.00000 0.00057 0.00000 -0.03215 0.00000
|
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81 11D+2 0.00875 0.00000 -0.01135 0.00000 -0.05329
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|
82 11D-2 0.02365 0.00000 0.01804 0.00000 -0.02138
|
|
83 12D 0 -0.02439 0.00000 0.03931 0.00000 0.08769
|
|
84 12D+1 0.00000 0.02395 0.00000 -0.00676 0.00000
|
|
85 12D-1 0.00000 0.00839 0.00000 0.50947 0.00000
|
|
86 12D+2 -0.07815 0.00000 0.16014 0.00000 0.09057
|
|
87 12D-2 -0.03764 0.00000 -0.22320 0.00000 0.25871
|
|
88 13F 0 0.00000 -0.00032 0.00000 0.00701 0.00000
|
|
89 13F+1 -0.00060 0.00000 -0.00098 0.00000 0.00139
|
|
90 13F-1 -0.00034 0.00000 -0.00306 0.00000 -0.00512
|
|
91 13F+2 0.00000 -0.00013 0.00000 0.00995 0.00000
|
|
92 13F-2 0.00000 0.00286 0.00000 0.00003 0.00000
|
|
93 13F+3 -0.00182 0.00000 -0.00501 0.00000 0.00627
|
|
94 13F-3 0.00093 0.00000 -0.00341 0.00000 -0.00553
|
|
95 14F 0 0.00000 0.00114 0.00000 -0.07007 0.00000
|
|
96 14F+1 0.00137 0.00000 0.01185 0.00000 -0.01399
|
|
97 14F-1 -0.00759 0.00000 0.01900 0.00000 0.02908
|
|
98 14F+2 0.00000 -0.00036 0.00000 -0.09271 0.00000
|
|
99 14F-2 0.00000 -0.00734 0.00000 -0.00254 0.00000
|
|
100 14F+3 0.00466 0.00000 0.04631 0.00000 -0.05508
|
|
101 14F-3 -0.00899 0.00000 0.03517 0.00000 0.02760
|
|
102 15G 0 0.00114 0.00000 -0.00062 0.00000 -0.00136
|
|
103 15G+1 0.00000 -0.00027 0.00000 0.00018 0.00000
|
|
104 15G-1 0.00000 0.00009 0.00000 -0.00821 0.00000
|
|
105 15G+2 0.00136 0.00000 -0.00113 0.00000 -0.00199
|
|
106 15G-2 0.00032 0.00000 0.00228 0.00000 -0.00231
|
|
107 15G+3 0.00000 -0.00111 0.00000 0.00060 0.00000
|
|
108 15G-3 0.00000 -0.00024 0.00000 -0.00736 0.00000
|
|
109 15G+4 0.00054 0.00000 -0.00339 0.00000 -0.00193
|
|
110 15G-4 0.00094 0.00000 0.00520 0.00000 -0.00510
|
|
111 3 H 1S 0.06025 0.00000 -0.00358 0.00000 -0.00469
|
|
112 2S 0.05850 0.00000 -0.08556 0.00000 0.11128
|
|
113 3S -1.99190 0.00000 -1.21322 0.00000 0.37627
|
|
114 4S -2.85531 0.00000 0.64096 0.00000 -1.08894
|
|
115 5PX -0.02216 0.00000 -0.00028 0.00000 -0.01995
|
|
116 5PY 0.00481 0.00000 -0.03754 0.00000 0.00013
|
|
117 5PZ 0.00000 -0.03521 0.00000 -0.00270 0.00000
|
|
118 6PX 0.03187 0.00000 -0.05079 0.00000 0.09708
|
|
119 6PY 0.01674 0.00000 0.16503 0.00000 -0.06425
|
|
120 6PZ 0.00000 0.11385 0.00000 0.01898 0.00000
|
|
121 7PX -1.49964 0.00000 -0.33235 0.00000 -0.23429
|
|
122 7PY 0.86422 0.00000 -0.64906 0.00000 0.19582
|
|
123 7PZ 0.00000 -0.50748 0.00000 -0.21335 0.00000
|
|
124 8D 0 -0.00589 0.00000 0.00455 0.00000 -0.00514
|
|
125 8D+1 0.00000 -0.00208 0.00000 0.00390 0.00000
|
|
126 8D-1 0.00000 0.00382 0.00000 0.00033 0.00000
|
|
127 8D+2 0.00349 0.00000 0.00074 0.00000 -0.00436
|
|
128 8D-2 -0.00830 0.00000 0.00590 0.00000 -0.00759
|
|
129 9D 0 0.06574 0.00000 -0.00094 0.00000 0.02462
|
|
130 9D+1 0.00000 -0.00275 0.00000 -0.02341 0.00000
|
|
131 9D-1 0.00000 -0.00793 0.00000 0.01426 0.00000
|
|
132 9D+2 -0.03819 0.00000 -0.06047 0.00000 0.02134
|
|
133 9D-2 0.10158 0.00000 -0.01057 0.00000 0.00095
|
|
134 10F 0 0.00000 0.00636 0.00000 0.00071 0.00000
|
|
135 10F+1 0.00234 0.00000 0.00341 0.00000 0.00362
|
|
136 10F-1 -0.00147 0.00000 0.00367 0.00000 -0.00157
|
|
137 10F+2 0.00000 -0.00355 0.00000 0.00216 0.00000
|
|
138 10F-2 0.00000 0.00815 0.00000 0.00577 0.00000
|
|
139 10F+3 0.00039 0.00000 -0.01523 0.00000 -0.00176
|
|
140 10F-3 0.00352 0.00000 0.00264 0.00000 -0.00308
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.66690 0.75352 0.81465 0.88620 0.97824
|
|
1 1 C 1S 0.01923 0.00000 0.01577 0.00000 0.00782
|
|
2 2S -0.03915 0.00000 -0.00783 0.00000 -0.00839
|
|
3 3S -0.17062 0.00000 0.26661 0.00000 0.45703
|
|
4 4S 0.07942 0.00000 -1.10637 0.00000 -2.99545
|
|
5 5S 2.73956 0.00000 -2.18699 0.00000 -3.56868
|
|
6 6PX 0.00764 0.00000 0.03039 0.00000 -0.03132
|
|
7 6PY 0.01678 0.00000 0.01666 0.00000 -0.04619
|
|
8 6PZ 0.00000 -0.03582 0.00000 -0.01459 0.00000
|
|
9 7PX 0.03532 0.00000 -0.06142 0.00000 -0.12510
|
|
10 7PY 0.08155 0.00000 0.08663 0.00000 0.12860
|
|
11 7PZ 0.00000 -0.04681 0.00000 0.01188 0.00000
|
|
12 8PX -0.87429 0.00000 2.28514 0.00000 0.80312
|
|
13 8PY -0.31829 0.00000 -1.65446 0.00000 0.40184
|
|
14 8PZ 0.00000 -0.79292 0.00000 -0.52405 0.00000
|
|
15 9PX -1.73244 0.00000 1.85848 0.00000 0.37767
|
|
16 9PY -0.01541 0.00000 -1.43040 0.00000 0.01245
|
|
17 9PZ 0.00000 -0.75674 0.00000 -0.26203 0.00000
|
|
18 10D 0 -0.01933 0.00000 0.00446 0.00000 -0.01729
|
|
19 10D+1 0.00000 0.01273 0.00000 0.00334 0.00000
|
|
20 10D-1 0.00000 0.03028 0.00000 -0.01181 0.00000
|
|
21 10D+2 0.01297 0.00000 0.00662 0.00000 -0.00093
|
|
22 10D-2 0.00904 0.00000 -0.00750 0.00000 0.01136
|
|
23 11D 0 0.00178 0.00000 0.02148 0.00000 0.26296
|
|
24 11D+1 0.00000 -0.01593 0.00000 0.05802 0.00000
|
|
25 11D-1 0.00000 -0.01419 0.00000 -0.03211 0.00000
|
|
26 11D+2 -0.09591 0.00000 -0.22941 0.00000 0.22190
|
|
27 11D-2 0.10733 0.00000 0.13127 0.00000 0.08886
|
|
28 12D 0 -0.88957 0.00000 0.90823 0.00000 0.63337
|
|
29 12D+1 0.00000 0.63473 0.00000 1.16518 0.00000
|
|
30 12D-1 0.00000 1.26730 0.00000 -1.55805 0.00000
|
|
31 12D+2 -0.41955 0.00000 -1.93528 0.00000 0.69749
|
|
32 12D-2 1.14940 0.00000 1.42136 0.00000 1.98881
|
|
33 13F 0 0.00000 -0.00502 0.00000 -0.00488 0.00000
|
|
34 13F+1 -0.00137 0.00000 0.00243 0.00000 -0.00149
|
|
35 13F-1 -0.00146 0.00000 0.00198 0.00000 -0.01223
|
|
36 13F+2 0.00000 0.00027 0.00000 0.00662 0.00000
|
|
37 13F-2 0.00000 -0.00317 0.00000 -0.01045 0.00000
|
|
38 13F+3 -0.00458 0.00000 -0.01476 0.00000 0.00356
|
|
39 13F-3 -0.00069 0.00000 0.00605 0.00000 -0.01367
|
|
40 14F 0 0.00000 0.16709 0.00000 0.11407 0.00000
|
|
41 14F+1 0.09120 0.00000 -0.16966 0.00000 -0.10305
|
|
42 14F-1 0.05059 0.00000 0.11019 0.00000 0.04186
|
|
43 14F+2 0.00000 0.11299 0.00000 -0.15981 0.00000
|
|
44 14F-2 0.00000 0.06089 0.00000 0.22159 0.00000
|
|
45 14F+3 0.34936 0.00000 0.20855 0.00000 -0.16032
|
|
46 14F-3 0.08344 0.00000 -0.19092 0.00000 -0.26191
|
|
47 15G 0 0.00945 0.00000 -0.01563 0.00000 -0.01183
|
|
48 15G+1 0.00000 -0.00793 0.00000 -0.03052 0.00000
|
|
49 15G-1 0.00000 -0.02333 0.00000 0.03739 0.00000
|
|
50 15G+2 0.01164 0.00000 0.02588 0.00000 0.00432
|
|
51 15G-2 -0.01286 0.00000 -0.02387 0.00000 -0.02412
|
|
52 15G+3 0.00000 -0.00226 0.00000 0.00124 0.00000
|
|
53 15G-3 0.00000 -0.03475 0.00000 -0.02001 0.00000
|
|
54 15G+4 -0.00180 0.00000 0.00236 0.00000 0.02411
|
|
55 15G-4 -0.04192 0.00000 0.03542 0.00000 0.00714
|
|
56 2 O 1S -0.00998 0.00000 -0.02855 0.00000 0.04534
|
|
57 2S 0.02116 0.00000 0.05126 0.00000 -0.07078
|
|
58 3S 0.06096 0.00000 0.07038 0.00000 -0.02032
|
|
59 4S -0.22702 0.00000 0.19154 0.00000 -0.87042
|
|
60 5S -1.49111 0.00000 -2.44582 0.00000 4.74590
|
|
61 6PX -0.03726 0.00000 0.04803 0.00000 0.07469
|
|
62 6PY 0.02182 0.00000 0.01459 0.00000 0.00654
|
|
63 6PZ 0.00000 0.06360 0.00000 -0.05018 0.00000
|
|
64 7PX -0.06772 0.00000 0.02079 0.00000 0.05992
|
|
65 7PY 0.05127 0.00000 0.07666 0.00000 -0.09680
|
|
66 7PZ 0.00000 0.03459 0.00000 -0.01439 0.00000
|
|
67 8PX 0.10163 0.00000 0.44052 0.00000 0.46898
|
|
68 8PY -0.21662 0.00000 -0.32696 0.00000 0.77812
|
|
69 8PZ 0.00000 0.57493 0.00000 -0.47653 0.00000
|
|
70 9PX 2.20918 0.00000 -0.44886 0.00000 0.29068
|
|
71 9PY -0.11763 0.00000 -0.39485 0.00000 1.36120
|
|
72 9PZ 0.00000 0.98492 0.00000 -0.35868 0.00000
|
|
73 10D 0 -0.00315 0.00000 0.00065 0.00000 0.00989
|
|
74 10D+1 0.00000 0.00261 0.00000 0.00782 0.00000
|
|
75 10D-1 0.00000 -0.00340 0.00000 0.00046 0.00000
|
|
76 10D+2 0.00024 0.00000 -0.00460 0.00000 0.00539
|
|
77 10D-2 -0.00227 0.00000 -0.00268 0.00000 -0.00085
|
|
78 11D 0 0.01063 0.00000 0.02599 0.00000 -0.02695
|
|
79 11D+1 0.00000 0.00473 0.00000 -0.00108 0.00000
|
|
80 11D-1 0.00000 -0.01904 0.00000 0.01117 0.00000
|
|
81 11D+2 0.02609 0.00000 0.00743 0.00000 -0.02029
|
|
82 11D-2 -0.02538 0.00000 0.01373 0.00000 -0.03083
|
|
83 12D 0 -0.01800 0.00000 0.06262 0.00000 -0.03661
|
|
84 12D+1 0.00000 0.03625 0.00000 0.15620 0.00000
|
|
85 12D-1 0.00000 0.30591 0.00000 -0.17302 0.00000
|
|
86 12D+2 0.02287 0.00000 0.03745 0.00000 -0.36194
|
|
87 12D-2 0.52276 0.00000 0.03081 0.00000 0.01301
|
|
88 13F 0 0.00000 0.00340 0.00000 0.00099 0.00000
|
|
89 13F+1 0.00258 0.00000 -0.00174 0.00000 -0.00019
|
|
90 13F-1 0.00097 0.00000 0.00250 0.00000 0.00121
|
|
91 13F+2 0.00000 0.00310 0.00000 -0.00149 0.00000
|
|
92 13F-2 0.00000 0.00084 0.00000 -0.00071 0.00000
|
|
93 13F+3 0.01094 0.00000 -0.00060 0.00000 -0.00138
|
|
94 13F-3 0.00356 0.00000 -0.00032 0.00000 0.00671
|
|
95 14F 0 0.00000 -0.03823 0.00000 0.00436 0.00000
|
|
96 14F+1 -0.02791 0.00000 0.01035 0.00000 0.00230
|
|
97 14F-1 -0.00339 0.00000 0.00521 0.00000 -0.02752
|
|
98 14F+2 0.00000 -0.04283 0.00000 0.02300 0.00000
|
|
99 14F-2 0.00000 0.00121 0.00000 0.01694 0.00000
|
|
100 14F+3 -0.11071 0.00000 -0.00226 0.00000 0.01279
|
|
101 14F-3 -0.01173 0.00000 0.00338 0.00000 -0.07286
|
|
102 15G 0 0.00014 0.00000 -0.00158 0.00000 0.00231
|
|
103 15G+1 0.00000 -0.00019 0.00000 -0.00051 0.00000
|
|
104 15G-1 0.00000 -0.00402 0.00000 0.00153 0.00000
|
|
105 15G+2 0.00044 0.00000 -0.00198 0.00000 0.00330
|
|
106 15G-2 -0.00325 0.00000 0.00119 0.00000 -0.00078
|
|
107 15G+3 0.00000 -0.00089 0.00000 -0.00258 0.00000
|
|
108 15G-3 0.00000 -0.00298 0.00000 0.00185 0.00000
|
|
109 15G+4 0.00096 0.00000 0.00154 0.00000 0.00480
|
|
110 15G-4 -0.00888 0.00000 0.00093 0.00000 0.00029
|
|
111 3 H 1S -0.01109 0.00000 -0.01701 0.00000 -0.03257
|
|
112 2S -0.04789 0.00000 0.18351 0.00000 0.07809
|
|
113 3S -0.65796 0.00000 5.30774 0.00000 3.22110
|
|
114 4S -1.28154 0.00000 1.15964 0.00000 0.25326
|
|
115 5PX -0.00192 0.00000 -0.04773 0.00000 -0.01642
|
|
116 5PY -0.00278 0.00000 0.00484 0.00000 0.04897
|
|
117 5PZ 0.00000 0.03015 0.00000 0.03252 0.00000
|
|
118 6PX -0.04738 0.00000 0.34467 0.00000 0.20819
|
|
119 6PY 0.00239 0.00000 -0.14035 0.00000 -0.31429
|
|
120 6PZ 0.00000 -0.10239 0.00000 -0.12145 0.00000
|
|
121 7PX -0.34453 0.00000 0.07487 0.00000 0.93312
|
|
122 7PY -0.07459 0.00000 -1.79126 0.00000 0.99853
|
|
123 7PZ 0.00000 0.91346 0.00000 2.15300 0.00000
|
|
124 8D 0 -0.00544 0.00000 -0.00720 0.00000 -0.00611
|
|
125 8D+1 0.00000 -0.00430 0.00000 -0.01901 0.00000
|
|
126 8D-1 0.00000 0.00217 0.00000 0.01414 0.00000
|
|
127 8D+2 -0.00166 0.00000 0.01651 0.00000 -0.00376
|
|
128 8D-2 0.00359 0.00000 -0.00408 0.00000 -0.01643
|
|
129 9D 0 0.03366 0.00000 -0.04760 0.00000 -0.02601
|
|
130 9D+1 0.00000 0.08067 0.00000 0.24050 0.00000
|
|
131 9D-1 0.00000 -0.03727 0.00000 -0.17899 0.00000
|
|
132 9D+2 -0.04542 0.00000 -0.16209 0.00000 0.12103
|
|
133 9D-2 -0.01338 0.00000 -0.15337 0.00000 0.02048
|
|
134 10F 0 0.00000 -0.01128 0.00000 -0.02241 0.00000
|
|
135 10F+1 -0.00152 0.00000 0.00326 0.00000 0.00068
|
|
136 10F-1 -0.00004 0.00000 0.00545 0.00000 -0.00724
|
|
137 10F+2 0.00000 0.00579 0.00000 0.00996 0.00000
|
|
138 10F-2 0.00000 -0.01138 0.00000 -0.02965 0.00000
|
|
139 10F+3 -0.00722 0.00000 -0.02835 0.00000 0.02051
|
|
140 10F-3 0.00255 0.00000 0.01049 0.00000 -0.00176
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.05134 1.08463 1.11161 1.33446 1.38524
|
|
1 1 C 1S 0.00660 0.00600 0.08829 -0.00424 0.00000
|
|
2 2S -0.02316 -0.03518 -0.11129 -0.01489 0.00000
|
|
3 3S -0.15277 0.44428 1.02146 0.37984 0.00000
|
|
4 4S 0.93819 -6.80136 -6.93120 -3.34640 0.00000
|
|
5 5S -0.50921 -5.56934 -6.03677 -2.68241 0.00000
|
|
6 6PX 0.00706 0.07521 0.01875 -0.00343 0.00000
|
|
7 6PY 0.08291 -0.10662 0.09346 0.01074 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.05615
|
|
9 7PX 0.01745 0.32697 0.11342 0.32400 0.00000
|
|
10 7PY 0.22546 0.03623 -0.05717 -0.09169 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.32941
|
|
12 8PX -2.42235 5.02493 3.70768 1.62636 0.00000
|
|
13 8PY 4.25094 -3.99594 -0.12938 -0.14728 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.54795
|
|
15 9PX -0.30999 2.27643 1.01609 1.40286 0.00000
|
|
16 9PY 2.01230 -1.19815 0.13957 -0.46250 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.32963
|
|
18 10D 0 0.00628 -0.00322 -0.03689 -0.01042 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01421
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00783
|
|
21 10D+2 -0.02779 0.03258 -0.02366 -0.01397 0.00000
|
|
22 10D-2 0.00161 -0.03552 -0.01550 -0.01134 0.00000
|
|
23 11D 0 -0.03914 0.32220 0.27570 0.30682 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07861
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.06816
|
|
26 11D+2 0.27880 -0.10506 0.00161 -0.00735 0.00000
|
|
27 11D-2 -0.17674 0.44789 0.28488 0.38538 0.00000
|
|
28 12D 0 -0.12525 0.65187 1.85514 0.83106 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.83680
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.45111
|
|
31 12D+2 0.35888 -2.20009 1.70490 -0.44894 0.00000
|
|
32 12D-2 -1.57611 1.44211 1.71459 0.21120 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00267
|
|
34 13F+1 0.00521 -0.01493 -0.01016 -0.01936 0.00000
|
|
35 13F-1 -0.00699 -0.00172 0.00952 -0.00409 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01123
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01613
|
|
38 13F+3 -0.00339 -0.01035 0.00378 0.00057 0.00000
|
|
39 13F-3 0.00233 -0.04677 -0.01203 -0.03015 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.13118
|
|
41 14F+1 0.12280 -0.12844 -0.14178 -0.07150 0.00000
|
|
42 14F-1 -0.22569 0.20067 -0.11285 0.09983 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.01717
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.10874
|
|
45 14F+3 0.25459 0.05261 -0.25492 -0.09611 0.00000
|
|
46 14F-3 -0.00237 0.02370 -0.48570 -0.21727 0.00000
|
|
47 15G 0 0.00271 0.00789 -0.03357 -0.01622 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00182
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.01699
|
|
50 15G+2 -0.00604 0.03204 -0.04004 -0.01475 0.00000
|
|
51 15G-2 0.00989 -0.00988 -0.01033 -0.00465 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.01617
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.02154
|
|
54 15G+4 -0.03790 0.03895 -0.01319 0.01253 0.00000
|
|
55 15G-4 -0.01378 0.00057 0.01952 -0.00239 0.00000
|
|
56 2 O 1S 0.03837 0.04143 -0.02880 0.00345 0.00000
|
|
57 2S -0.04546 -0.05519 0.04004 -0.00977 0.00000
|
|
58 3S 0.06933 0.14122 -0.14357 -0.05390 0.00000
|
|
59 4S -1.03198 -2.14870 1.77676 0.09104 0.00000
|
|
60 5S 6.28688 1.07796 3.83217 1.50353 0.00000
|
|
61 6PX -0.02718 -0.01300 0.01129 0.01740 0.00000
|
|
62 6PY 0.09907 -0.03339 0.10438 0.01069 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313
|
|
64 7PX -0.03968 -0.01185 0.02419 0.05465 0.00000
|
|
65 7PY 0.04833 -0.16094 0.18928 -0.01637 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
67 8PX -0.03008 -0.03530 -0.07229 -0.01035 0.00000
|
|
68 8PY 1.32881 -0.28899 1.41048 0.46512 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.24283
|
|
70 9PX -0.27319 -0.27825 0.16924 -0.59383 0.00000
|
|
71 9PY 1.16521 0.85426 0.03744 0.49990 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.17017
|
|
73 10D 0 0.01020 -0.00171 0.00931 -0.03455 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.04876
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00216
|
|
76 10D+2 0.01505 -0.00335 0.01945 0.02220 0.00000
|
|
77 10D-2 -0.00091 0.00004 0.00316 -0.00684 0.00000
|
|
78 11D 0 -0.02324 0.03201 -0.04547 0.06785 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.10519
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.01332
|
|
81 11D+2 -0.03800 0.02791 -0.08571 -0.06467 0.00000
|
|
82 11D-2 0.02147 0.03260 -0.01600 0.02273 0.00000
|
|
83 12D 0 -0.05082 -0.23775 0.09013 -0.87150 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 1.06549
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.20416
|
|
86 12D+2 -0.10069 -0.32731 0.21398 0.24797 0.00000
|
|
87 12D-2 0.14425 0.00928 -0.12889 -0.18618 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00201
|
|
89 13F+1 0.00036 -0.00121 -0.00021 -0.00081 0.00000
|
|
90 13F-1 0.00157 0.01057 -0.00915 -0.00069 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00354
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
93 13F+3 0.00345 -0.00148 -0.00307 -0.00025 0.00000
|
|
94 13F-3 -0.00217 0.00893 -0.00932 -0.00138 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -0.03383
|
|
96 14F+1 -0.00598 0.00185 0.00438 0.00368 0.00000
|
|
97 14F-1 -0.02804 -0.07119 0.03540 -0.01850 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 -0.05207
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00719
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|
100 14F+3 -0.03410 -0.02349 0.02560 -0.00959 0.00000
|
|
101 14F-3 -0.01820 -0.06347 0.03641 -0.00907 0.00000
|
|
102 15G 0 0.00095 0.00362 -0.00059 0.00242 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00512
|
|
105 15G+2 0.00162 0.00501 -0.00134 0.00315 0.00000
|
|
106 15G-2 0.00032 -0.00151 -0.00088 -0.00109 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00277
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 -0.00433
|
|
109 15G+4 0.00396 0.00499 -0.00512 -0.00161 0.00000
|
|
110 15G-4 -0.00088 -0.00648 -0.00048 -0.00376 0.00000
|
|
111 3 H 1S 0.01523 0.01375 0.00161 -0.03290 0.00000
|
|
112 2S -0.01978 -0.17085 0.17026 -0.81473 0.00000
|
|
113 3S -5.32967 10.77192 7.55296 5.09149 0.00000
|
|
114 4S -0.69575 2.72086 1.89837 0.59006 0.00000
|
|
115 5PX 0.00774 -0.02378 -0.01842 -0.06119 0.00000
|
|
116 5PY -0.02961 0.01108 0.00360 0.02978 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01700
|
|
118 6PX -0.15095 0.20275 0.22740 0.35803 0.00000
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|
119 6PY 0.19785 -0.10620 -0.11007 -0.15583 0.00000
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120 6PZ 0.00000 0.00000 0.00000 0.00000 0.09071
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121 7PX -2.71141 4.19069 3.80764 1.08885 0.00000
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|
122 7PY 0.28517 -3.78707 -1.61890 -1.10378 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 -0.67594
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124 8D 0 -0.00032 0.01934 0.00415 0.00546 0.00000
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125 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00422
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|
126 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00557
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|
127 8D+2 0.01506 0.00409 -0.01888 0.00679 0.00000
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|
128 8D-2 -0.00004 0.02479 0.01074 0.00683 0.00000
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129 9D 0 0.11588 -0.33866 -0.17410 -0.17832 0.00000
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|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.03806
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.01627
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|
132 9D+2 -0.22545 0.10372 0.27897 0.09405 0.00000
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|
133 9D-2 0.14527 -0.48151 -0.31674 -0.25755 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00071
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|
135 10F+1 0.01249 -0.03094 -0.01594 -0.02519 0.00000
|
|
136 10F-1 -0.00285 0.01952 0.01105 0.01683 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00334
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00580
|
|
139 10F+3 -0.01060 -0.00692 0.00180 0.00172 0.00000
|
|
140 10F-3 0.01748 -0.03636 -0.03498 -0.03464 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.40327 1.47104 1.47617 1.58279 1.62510
|
|
1 1 C 1S 0.00803 -0.00288 0.00000 0.04860 0.00000
|
|
2 2S -0.01256 -0.01575 0.00000 -0.10645 0.00000
|
|
3 3S 1.11222 0.66516 0.00000 -0.30986 0.00000
|
|
4 4S -7.56331 -5.08002 0.00000 0.82058 0.00000
|
|
5 5S -3.23992 -1.33096 0.00000 -1.58475 0.00000
|
|
6 6PX -0.07109 -0.09383 0.00000 -0.13619 0.00000
|
|
7 6PY -0.16821 0.05675 0.00000 0.02037 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.16663 0.00000 -0.07218
|
|
9 7PX -0.47733 -0.02278 0.00000 -1.00134 0.00000
|
|
10 7PY -0.24329 -0.03083 0.00000 -0.32837 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.15234 0.00000 -0.39527
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|
12 8PX 0.73170 3.84198 0.00000 4.60012 0.00000
|
|
13 8PY 7.15436 -1.48018 0.00000 -4.45611 0.00000
|
|
14 8PZ 0.00000 0.00000 3.05781 0.00000 -1.13199
|
|
15 9PX -0.06272 0.66449 0.00000 0.38138 0.00000
|
|
16 9PY 0.36975 -0.07645 0.00000 -0.94266 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.38985 0.00000 -0.67512
|
|
18 10D 0 -0.05660 -0.04086 0.00000 -0.02019 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01596 0.00000 0.00570
|
|
20 10D-1 0.00000 0.00000 0.03800 0.00000 -0.05193
|
|
21 10D+2 -0.06906 0.00336 0.00000 0.04614 0.00000
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|
22 10D-2 -0.00081 -0.02793 0.00000 -0.02840 0.00000
|
|
23 11D 0 0.55562 0.55908 0.00000 0.02805 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.10546 0.00000 -0.00214
|
|
25 11D-1 0.00000 0.00000 -0.21670 0.00000 0.16062
|
|
26 11D+2 0.82589 -0.21707 0.00000 -0.50353 0.00000
|
|
27 11D-2 -0.06026 0.59144 0.00000 0.16173 0.00000
|
|
28 12D 0 0.82690 0.08071 0.00000 0.55946 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.45546 0.00000 -0.18093
|
|
30 12D-1 0.00000 0.00000 -0.57247 0.00000 1.66897
|
|
31 12D+2 1.13752 0.02576 0.00000 -1.48182 0.00000
|
|
32 12D-2 -0.09944 -0.52893 0.00000 1.27379 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.03024 0.00000 -0.00324
|
|
34 13F+1 -0.00547 -0.02133 0.00000 -0.02870 0.00000
|
|
35 13F-1 -0.04200 0.02057 0.00000 0.01935 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.01252 0.00000 0.00977
|
|
37 13F-2 0.00000 0.00000 -0.00117 0.00000 0.00056
|
|
38 13F+3 -0.00942 -0.00566 0.00000 -0.00731 0.00000
|
|
39 13F-3 -0.04743 -0.04967 0.00000 0.02512 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.29140 0.00000 0.33292
|
|
41 14F+1 -0.02553 -0.32124 0.00000 -0.09021 0.00000
|
|
42 14F-1 -0.36618 0.07324 0.00000 0.22962 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.30616 0.00000 0.42722
|
|
44 14F-2 0.00000 0.00000 -0.18013 0.00000 -0.07413
|
|
45 14F+3 0.15505 -0.36784 0.00000 -0.02368 0.00000
|
|
46 14F-3 -0.58003 -0.34854 0.00000 -0.30098 0.00000
|
|
47 15G 0 -0.03789 -0.01310 0.00000 -0.01656 0.00000
|
|
48 15G+1 0.00000 0.00000 0.03346 0.00000 0.01729
|
|
49 15G-1 0.00000 0.00000 0.05490 0.00000 -0.08460
|
|
50 15G+2 -0.03344 0.00411 0.00000 0.03868 0.00000
|
|
51 15G-2 0.00072 -0.00591 0.00000 -0.01691 0.00000
|
|
52 15G+3 0.00000 0.00000 0.01452 0.00000 -0.00506
|
|
53 15G-3 0.00000 0.00000 0.10391 0.00000 -0.04687
|
|
54 15G+4 -0.08182 0.01691 0.00000 0.01624 0.00000
|
|
55 15G-4 0.05059 0.06074 0.00000 0.10190 0.00000
|
|
56 2 O 1S 0.00567 -0.00488 0.00000 0.00560 0.00000
|
|
57 2S -0.05394 0.00296 0.00000 0.01445 0.00000
|
|
58 3S -0.53240 -0.05900 0.00000 0.23958 0.00000
|
|
59 4S 2.21806 0.40806 0.00000 -0.73881 0.00000
|
|
60 5S 8.78547 0.39162 0.00000 -4.34696 0.00000
|
|
61 6PX -0.00876 -0.02053 0.00000 -0.01189 0.00000
|
|
62 6PY 0.04787 0.01298 0.00000 -0.05226 0.00000
|
|
63 6PZ 0.00000 0.00000 -0.01957 0.00000 0.01337
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|
64 7PX -0.01547 0.04246 0.00000 -0.00035 0.00000
|
|
65 7PY -0.08642 0.01303 0.00000 0.03152 0.00000
|
|
66 7PZ 0.00000 0.00000 0.05976 0.00000 -0.07041
|
|
67 8PX -0.04736 -0.58933 0.00000 -0.23446 0.00000
|
|
68 8PY 3.16549 0.37780 0.00000 -1.37565 0.00000
|
|
69 8PZ 0.00000 0.00000 -0.74530 0.00000 0.70407
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|
70 9PX -0.05661 -0.87832 0.00000 0.12338 0.00000
|
|
71 9PY 3.06666 -0.05046 0.00000 -1.68382 0.00000
|
|
72 9PZ 0.00000 0.00000 -0.75962 0.00000 1.76858
|
|
73 10D 0 -0.00088 0.02430 0.00000 -0.00633 0.00000
|
|
74 10D+1 0.00000 0.00000 0.01371 0.00000 0.00243
|
|
75 10D-1 0.00000 0.00000 0.00085 0.00000 0.04123
|
|
76 10D+2 0.00394 -0.01297 0.00000 0.01321 0.00000
|
|
77 10D-2 0.00698 -0.00367 0.00000 0.02035 0.00000
|
|
78 11D 0 -0.07953 -0.05624 0.00000 0.04160 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.02747 0.00000 -0.00437
|
|
80 11D-1 0.00000 0.00000 -0.04366 0.00000 -0.05218
|
|
81 11D+2 -0.15308 0.01786 0.00000 0.01960 0.00000
|
|
82 11D-2 -0.02131 0.00431 0.00000 -0.05261 0.00000
|
|
83 12D 0 -0.88138 0.48831 0.00000 0.35346 0.00000
|
|
84 12D+1 0.00000 0.00000 0.29734 0.00000 0.04524
|
|
85 12D-1 0.00000 0.00000 -0.97853 0.00000 2.00430
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|
86 12D+2 -1.44324 -0.46328 0.00000 1.08525 0.00000
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|
87 12D-2 0.06953 -0.61467 0.00000 0.14606 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.01038 0.00000 0.00776
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|
89 13F+1 -0.00069 -0.00202 0.00000 -0.00293 0.00000
|
|
90 13F-1 -0.00376 -0.00236 0.00000 -0.00447 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.01261 0.00000 0.01076
|
|
92 13F-2 0.00000 0.00000 0.00112 0.00000 0.00065
|
|
93 13F+3 -0.00073 -0.00588 0.00000 -0.00412 0.00000
|
|
94 13F-3 -0.00426 0.00036 0.00000 -0.00195 0.00000
|
|
95 14F 0 0.00000 0.00000 0.15331 0.00000 -0.11900
|
|
96 14F+1 0.01213 0.02464 0.00000 0.03617 0.00000
|
|
97 14F-1 -0.10761 0.00887 0.00000 0.09848 0.00000
|
|
98 14F+2 0.00000 0.00000 0.19266 0.00000 -0.15950
|
|
99 14F-2 0.00000 0.00000 -0.00492 0.00000 -0.00504
|
|
100 14F+3 0.03583 0.08433 0.00000 0.08625 0.00000
|
|
101 14F-3 -0.15107 -0.01004 0.00000 0.09484 0.00000
|
|
102 15G 0 0.00735 -0.00009 0.00000 -0.00731 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00085 0.00000 0.00005
|
|
104 15G-1 0.00000 0.00000 0.01987 0.00000 -0.02110
|
|
105 15G+2 0.01156 -0.00058 0.00000 -0.01053 0.00000
|
|
106 15G-2 0.00238 0.00160 0.00000 0.00246 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.00216 0.00000 0.00054
|
|
108 15G-3 0.00000 0.00000 0.01929 0.00000 -0.01858
|
|
109 15G+4 0.01850 -0.00022 0.00000 -0.01138 0.00000
|
|
110 15G-4 0.00626 0.00361 0.00000 0.00824 0.00000
|
|
111 3 H 1S -0.00488 -0.06812 0.00000 -0.04044 0.00000
|
|
112 2S 0.33663 -0.90760 0.00000 0.33515 0.00000
|
|
113 3S -0.61866 6.58666 0.00000 6.31359 0.00000
|
|
114 4S 0.52201 -0.09684 0.00000 0.64714 0.00000
|
|
115 5PX 0.00553 -0.09684 0.00000 -0.02453 0.00000
|
|
116 5PY 0.00789 0.04361 0.00000 0.04061 0.00000
|
|
117 5PZ 0.00000 0.00000 0.01372 0.00000 0.02319
|
|
118 6PX 0.04285 0.70889 0.00000 0.39875 0.00000
|
|
119 6PY -0.09592 -0.35008 0.00000 -0.41741 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.07352 0.00000 -0.14249
|
|
121 7PX -0.37419 2.05394 0.00000 1.60898 0.00000
|
|
122 7PY -0.27872 -1.76932 0.00000 -1.59263 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.67511 0.00000 -0.16852
|
|
124 8D 0 -0.00676 -0.00403 0.00000 -0.00540 0.00000
|
|
125 8D+1 0.00000 0.00000 0.01122 0.00000 -0.00085
|
|
126 8D-1 0.00000 0.00000 -0.00161 0.00000 -0.01692
|
|
127 8D+2 0.00987 -0.00740 0.00000 0.00885 0.00000
|
|
128 8D-2 0.00183 -0.00519 0.00000 -0.01364 0.00000
|
|
129 9D 0 0.04281 -0.25232 0.00000 -0.11047 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.23445 0.00000 -0.04746
|
|
131 9D-1 0.00000 0.00000 0.10345 0.00000 0.16429
|
|
132 9D+2 -0.17937 0.25854 0.00000 -0.10734 0.00000
|
|
133 9D-2 -0.09038 -0.41050 0.00000 -0.23266 0.00000
|
|
134 10F 0 0.00000 0.00000 0.02994 0.00000 0.00440
|
|
135 10F+1 0.01127 -0.03229 0.00000 0.01366 0.00000
|
|
136 10F-1 0.00063 0.02395 0.00000 0.00355 0.00000
|
|
137 10F+2 0.00000 0.00000 -0.01636 0.00000 -0.00302
|
|
138 10F-2 0.00000 0.00000 0.03207 0.00000 0.01300
|
|
139 10F+3 -0.02142 -0.01295 0.00000 -0.04083 0.00000
|
|
140 10F-3 0.00903 -0.05289 0.00000 0.00292 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.68132 1.85677 1.89040 1.93346 1.98714
|
|
1 1 C 1S 0.01214 0.01554 0.00000 0.00000 0.01061
|
|
2 2S -0.03708 -0.05578 0.00000 0.00000 -0.03936
|
|
3 3S -0.23906 -0.80232 0.00000 0.00000 -0.46769
|
|
4 4S -0.02083 4.67182 0.00000 0.00000 2.39689
|
|
5 5S -0.66691 0.50774 0.00000 0.00000 0.80715
|
|
6 6PX 0.00533 0.02663 0.00000 0.00000 -0.00209
|
|
7 6PY -0.01270 -0.09293 0.00000 0.00000 -0.01279
|
|
8 6PZ 0.00000 0.00000 -0.02094 0.01667 0.00000
|
|
9 7PX -0.20954 0.04841 0.00000 0.00000 0.10086
|
|
10 7PY -0.03712 -0.95078 0.00000 0.00000 -0.34653
|
|
11 7PZ 0.00000 0.00000 -0.08509 0.00424 0.00000
|
|
12 8PX 3.19124 -1.43066 0.00000 0.00000 -1.52411
|
|
13 8PY -0.83009 2.11042 0.00000 0.00000 0.94813
|
|
14 8PZ 0.00000 0.00000 -0.10247 0.19242 0.00000
|
|
15 9PX 0.74882 0.09562 0.00000 0.00000 -0.51635
|
|
16 9PY -0.07683 0.02985 0.00000 0.00000 0.55426
|
|
17 9PZ 0.00000 0.00000 -0.03682 -0.15759 0.00000
|
|
18 10D 0 0.01200 0.00260 0.00000 0.00000 -0.02960
|
|
19 10D+1 0.00000 0.00000 0.02956 -0.03759 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01054 0.00018 0.00000
|
|
21 10D+2 -0.00414 -0.01924 0.00000 0.00000 0.00868
|
|
22 10D-2 0.06733 0.05865 0.00000 0.00000 0.02939
|
|
23 11D 0 -0.14123 0.00083 0.00000 0.00000 0.55823
|
|
24 11D+1 0.00000 0.00000 -0.49017 0.85299 0.00000
|
|
25 11D-1 0.00000 0.00000 0.05610 -0.15820 0.00000
|
|
26 11D+2 0.03018 0.03206 0.00000 0.00000 -0.59480
|
|
27 11D-2 -0.33403 -0.42445 0.00000 0.00000 -0.42157
|
|
28 12D 0 0.10692 -0.64409 0.00000 0.00000 -0.53135
|
|
29 12D+1 0.00000 0.00000 -0.08992 -0.76785 0.00000
|
|
30 12D-1 0.00000 0.00000 0.68393 0.44711 0.00000
|
|
31 12D+2 -0.59712 -0.04421 0.00000 0.00000 0.74655
|
|
32 12D-2 -1.93502 -1.45590 0.00000 0.00000 0.03835
|
|
33 13F 0 0.00000 0.00000 0.05556 0.01727 0.00000
|
|
34 13F+1 -0.03587 0.06277 0.00000 0.00000 -0.02262
|
|
35 13F-1 -0.00414 -0.01977 0.00000 0.00000 0.02371
|
|
36 13F+2 0.00000 0.00000 -0.04522 -0.03171 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.03335 -0.03039 0.00000
|
|
38 13F+3 -0.00266 -0.00277 0.00000 0.00000 -0.01594
|
|
39 13F-3 0.00604 0.00039 0.00000 0.00000 0.02693
|
|
40 14F 0 0.00000 0.00000 -0.52520 -0.13201 0.00000
|
|
41 14F+1 0.15291 -0.40501 0.00000 0.00000 0.37191
|
|
42 14F-1 0.06192 -0.03673 0.00000 0.00000 -0.38352
|
|
43 14F+2 0.00000 0.00000 0.57492 0.35097 0.00000
|
|
44 14F-2 0.00000 0.00000 0.23460 0.27530 0.00000
|
|
45 14F+3 -0.80846 -0.01752 0.00000 0.00000 0.69663
|
|
46 14F-3 0.11297 0.37106 0.00000 0.00000 -0.08019
|
|
47 15G 0 0.00511 0.02039 0.00000 0.00000 0.01216
|
|
48 15G+1 0.00000 0.00000 0.00924 0.03011 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.02264 -0.02912 0.00000
|
|
50 15G+2 -0.00192 -0.01581 0.00000 0.00000 -0.01601
|
|
51 15G-2 0.05167 0.05567 0.00000 0.00000 0.00657
|
|
52 15G+3 0.00000 0.00000 0.01822 0.02357 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00849 0.01091 0.00000
|
|
54 15G+4 0.01328 -0.06107 0.00000 0.00000 -0.05760
|
|
55 15G-4 0.10752 0.03420 0.00000 0.00000 -0.06267
|
|
56 2 O 1S 0.00290 0.00828 0.00000 0.00000 0.00689
|
|
57 2S -0.00048 -0.00795 0.00000 0.00000 -0.01113
|
|
58 3S 0.05676 0.02203 0.00000 0.00000 -0.02271
|
|
59 4S -0.47004 -0.02530 0.00000 0.00000 0.56291
|
|
60 5S -0.48851 -0.82002 0.00000 0.00000 -0.57952
|
|
61 6PX -0.04760 -0.01544 0.00000 0.00000 -0.00516
|
|
62 6PY -0.00136 -0.05043 0.00000 0.00000 -0.04030
|
|
63 6PZ 0.00000 0.00000 0.01879 -0.00569 0.00000
|
|
64 7PX 0.02949 -0.01634 0.00000 0.00000 -0.08630
|
|
65 7PY -0.00677 -0.03543 0.00000 0.00000 -0.00988
|
|
66 7PZ 0.00000 0.00000 0.03628 -0.04159 0.00000
|
|
67 8PX -1.09541 -0.26919 0.00000 0.00000 0.58295
|
|
68 8PY -0.25504 -0.35684 0.00000 0.00000 -0.13183
|
|
69 8PZ 0.00000 0.00000 0.18066 0.18403 0.00000
|
|
70 9PX -2.08843 -0.75799 0.00000 0.00000 0.33577
|
|
71 9PY -0.17252 -0.48228 0.00000 0.00000 -0.63469
|
|
72 9PZ 0.00000 0.00000 0.45157 0.16761 0.00000
|
|
73 10D 0 -0.00087 0.00899 0.00000 0.00000 -0.00189
|
|
74 10D+1 0.00000 0.00000 0.01115 0.00455 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00554 -0.00892 0.00000
|
|
76 10D+2 -0.00053 0.01761 0.00000 0.00000 0.00188
|
|
77 10D-2 -0.03326 -0.00435 0.00000 0.00000 -0.01534
|
|
78 11D 0 0.01107 -0.03374 0.00000 0.00000 0.01630
|
|
79 11D+1 0.00000 0.00000 -0.03263 0.00590 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.00606 0.03495 0.00000
|
|
81 11D+2 0.01442 -0.07792 0.00000 0.00000 -0.03639
|
|
82 11D-2 0.02745 -0.02073 0.00000 0.00000 0.06362
|
|
83 12D 0 0.01252 0.45189 0.00000 0.00000 0.16441
|
|
84 12D+1 0.00000 0.00000 0.37114 0.26813 0.00000
|
|
85 12D-1 0.00000 0.00000 0.39443 -0.07744 0.00000
|
|
86 12D+2 0.09315 0.83223 0.00000 0.00000 0.38895
|
|
87 12D-2 -2.28561 -0.58295 0.00000 0.00000 0.20768
|
|
88 13F 0 0.00000 0.00000 0.00523 0.00214 0.00000
|
|
89 13F+1 -0.00703 0.00101 0.00000 0.00000 0.00067
|
|
90 13F-1 0.00166 -0.00893 0.00000 0.00000 -0.00796
|
|
91 13F+2 0.00000 0.00000 0.00056 -0.00007 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.00087 -0.00708 0.00000
|
|
93 13F+3 -0.02133 -0.00573 0.00000 0.00000 0.00521
|
|
94 13F-3 -0.00033 -0.01094 0.00000 0.00000 -0.00705
|
|
95 14F 0 0.00000 0.00000 -0.06003 -0.03346 0.00000
|
|
96 14F+1 0.09127 0.00277 0.00000 0.00000 -0.01877
|
|
97 14F-1 -0.00466 0.05985 0.00000 0.00000 0.09214
|
|
98 14F+2 0.00000 0.00000 -0.01705 -0.01586 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.00300 0.06981 0.00000
|
|
100 14F+3 0.29544 0.10680 0.00000 0.00000 -0.10095
|
|
101 14F-3 0.01579 0.05701 0.00000 0.00000 0.05621
|
|
102 15G 0 0.00003 -0.00681 0.00000 0.00000 -0.00274
|
|
103 15G+1 0.00000 0.00000 -0.00255 -0.00214 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.00350 0.00107 0.00000
|
|
105 15G+2 -0.00034 -0.00886 0.00000 0.00000 -0.00419
|
|
106 15G-2 0.01195 0.00734 0.00000 0.00000 0.00004
|
|
107 15G+3 0.00000 0.00000 -0.00738 -0.00581 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.00501 0.00134 0.00000
|
|
109 15G+4 -0.00160 -0.00800 0.00000 0.00000 -0.00600
|
|
110 15G-4 0.03518 0.01369 0.00000 0.00000 -0.00099
|
|
111 3 H 1S 0.02535 0.03879 0.00000 0.00000 0.02344
|
|
112 2S 0.09331 -0.13709 0.00000 0.00000 -0.22858
|
|
113 3S 0.97058 -4.16763 0.00000 0.00000 -2.28911
|
|
114 4S 0.60591 0.20803 0.00000 0.00000 -0.34034
|
|
115 5PX 0.00751 0.05222 0.00000 0.00000 -0.01323
|
|
116 5PY -0.02367 -0.02965 0.00000 0.00000 -0.05659
|
|
117 5PZ 0.00000 0.00000 -0.02704 0.07505 0.00000
|
|
118 6PX -0.08361 -0.50970 0.00000 0.00000 -0.06548
|
|
119 6PY 0.21101 0.31583 0.00000 0.00000 0.55213
|
|
120 6PZ 0.00000 0.00000 0.20448 -0.54228 0.00000
|
|
121 7PX 0.52896 -1.44984 0.00000 0.00000 -0.77456
|
|
122 7PY -1.00074 0.30311 0.00000 0.00000 -0.08802
|
|
123 7PZ 0.00000 0.00000 -0.66204 0.00357 0.00000
|
|
124 8D 0 0.03146 -0.03332 0.00000 0.00000 0.01787
|
|
125 8D+1 0.00000 0.00000 0.01922 0.03590 0.00000
|
|
126 8D-1 0.00000 0.00000 0.05041 0.01298 0.00000
|
|
127 8D+2 0.00264 -0.01382 0.00000 0.00000 -0.00881
|
|
128 8D-2 0.00005 0.03658 0.00000 0.00000 0.00770
|
|
129 9D 0 -0.17718 0.40246 0.00000 0.00000 -0.03901
|
|
130 9D+1 0.00000 0.00000 -0.22334 -0.29404 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.28914 -0.05172 0.00000
|
|
132 9D+2 0.03354 -0.12194 0.00000 0.00000 -0.12800
|
|
133 9D-2 0.05255 -0.02894 0.00000 0.00000 -0.00112
|
|
134 10F 0 0.00000 0.00000 0.02201 -0.01114 0.00000
|
|
135 10F+1 0.01193 0.00062 0.00000 0.00000 0.01002
|
|
136 10F-1 0.00082 0.01146 0.00000 0.00000 0.00793
|
|
137 10F+2 0.00000 0.00000 0.00413 0.01800 0.00000
|
|
138 10F-2 0.00000 0.00000 0.03398 -0.00920 0.00000
|
|
139 10F+3 -0.00329 -0.02611 0.00000 0.00000 -0.05099
|
|
140 10F-3 0.00097 0.02318 0.00000 0.00000 -0.00029
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.03952 2.06596 2.10026 2.16043 2.16546
|
|
1 1 C 1S 0.02962 0.00000 -0.01260 -0.04006 0.00000
|
|
2 2S -0.03323 0.00000 0.11140 0.12426 0.00000
|
|
3 3S 0.29037 0.00000 0.91609 1.17429 0.00000
|
|
4 4S -0.85208 0.00000 0.34725 -6.77137 0.00000
|
|
5 5S -1.60105 0.00000 -0.06435 -1.98771 0.00000
|
|
6 6PX 0.01014 0.00000 0.04322 -0.06934 0.00000
|
|
7 6PY 0.00042 0.00000 -0.07477 0.07156 0.00000
|
|
8 6PZ 0.00000 0.00923 0.00000 0.00000 0.00603
|
|
9 7PX -0.20688 0.00000 0.11457 -0.41165 0.00000
|
|
10 7PY 0.09163 0.00000 -0.47842 1.05252 0.00000
|
|
11 7PZ 0.00000 0.04417 0.00000 0.00000 0.03208
|
|
12 8PX 2.05565 0.00000 -1.27326 5.95962 0.00000
|
|
13 8PY -0.01371 0.00000 2.35603 -5.65662 0.00000
|
|
14 8PZ 0.00000 -1.09995 0.00000 0.00000 -0.49149
|
|
15 9PX 0.81708 0.00000 -0.07904 1.31896 0.00000
|
|
16 9PY -0.05768 0.00000 0.30731 -1.25861 0.00000
|
|
17 9PZ 0.00000 -0.40345 0.00000 0.00000 -0.05055
|
|
18 10D 0 -0.02398 0.00000 -0.01415 0.00090 0.00000
|
|
19 10D+1 0.00000 0.00571 0.00000 0.00000 -0.02672
|
|
20 10D-1 0.00000 0.00645 0.00000 0.00000 0.03378
|
|
21 10D+2 -0.01178 0.00000 -0.00807 0.08229 0.00000
|
|
22 10D-2 -0.01166 0.00000 -0.03093 -0.02620 0.00000
|
|
23 11D 0 -0.29556 0.00000 -0.30781 0.29728 0.00000
|
|
24 11D+1 0.00000 -0.34639 0.00000 0.00000 0.03564
|
|
25 11D-1 0.00000 -0.42666 0.00000 0.00000 -0.01936
|
|
26 11D+2 0.01103 0.00000 0.20195 -0.23639 0.00000
|
|
27 11D-2 -0.10549 0.00000 -0.17323 0.06650 0.00000
|
|
28 12D 0 1.07203 0.00000 0.39664 0.40704 0.00000
|
|
29 12D+1 0.00000 0.68133 0.00000 0.00000 0.67471
|
|
30 12D-1 0.00000 0.86495 0.00000 0.00000 -1.13628
|
|
31 12D+2 -0.40865 0.00000 0.42463 -2.79940 0.00000
|
|
32 12D-2 0.02556 0.00000 0.45695 1.75402 0.00000
|
|
33 13F 0 0.00000 -0.06489 0.00000 0.00000 0.00413
|
|
34 13F+1 0.06418 0.00000 -0.00099 -0.00695 0.00000
|
|
35 13F-1 0.06032 0.00000 -0.07165 -0.01227 0.00000
|
|
36 13F+2 0.00000 -0.01393 0.00000 0.00000 0.04025
|
|
37 13F-2 0.00000 -0.00350 0.00000 0.00000 -0.07173
|
|
38 13F+3 -0.00821 0.00000 -0.02183 -0.03200 0.00000
|
|
39 13F-3 0.05007 0.00000 0.04037 -0.08146 0.00000
|
|
40 14F 0 0.00000 1.13940 0.00000 0.00000 0.17651
|
|
41 14F+1 -0.82531 0.00000 0.01906 -0.41684 0.00000
|
|
42 14F-1 -0.70589 0.00000 0.48282 0.62145 0.00000
|
|
43 14F+2 0.00000 0.42211 0.00000 0.00000 -0.89095
|
|
44 14F-2 0.00000 0.31140 0.00000 0.00000 1.32581
|
|
45 14F+3 0.02780 0.00000 0.82502 0.30264 0.00000
|
|
46 14F-3 -0.84408 0.00000 -0.88364 0.42266 0.00000
|
|
47 15G 0 -0.04722 0.00000 -0.03452 0.00289 0.00000
|
|
48 15G+1 0.00000 -0.03971 0.00000 0.00000 -0.06568
|
|
49 15G-1 0.00000 -0.04734 0.00000 0.00000 0.08813
|
|
50 15G+2 -0.00238 0.00000 0.00497 0.07149 0.00000
|
|
51 15G-2 -0.01319 0.00000 -0.04203 -0.04385 0.00000
|
|
52 15G+3 0.00000 0.00208 0.00000 0.00000 0.01146
|
|
53 15G-3 0.00000 -0.09978 0.00000 0.00000 -0.04225
|
|
54 15G+4 -0.02354 0.00000 -0.07694 0.10028 0.00000
|
|
55 15G-4 0.09573 0.00000 0.00986 0.04550 0.00000
|
|
56 2 O 1S 0.01246 0.00000 0.00637 0.00163 0.00000
|
|
57 2S -0.02629 0.00000 -0.01935 0.00125 0.00000
|
|
58 3S -0.10208 0.00000 -0.15246 0.17627 0.00000
|
|
59 4S 1.17132 0.00000 1.18146 -2.55105 0.00000
|
|
60 5S -0.16341 0.00000 0.89285 -0.99587 0.00000
|
|
61 6PX -0.02036 0.00000 0.01250 -0.03048 0.00000
|
|
62 6PY -0.04353 0.00000 -0.04966 0.07227 0.00000
|
|
63 6PZ 0.00000 0.00205 0.00000 0.00000 -0.01308
|
|
64 7PX -0.04048 0.00000 -0.03522 -0.11971 0.00000
|
|
65 7PY 0.01055 0.00000 -0.05336 0.02076 0.00000
|
|
66 7PZ 0.00000 -0.09746 0.00000 0.00000 0.01694
|
|
67 8PX -0.24056 0.00000 0.64928 0.13793 0.00000
|
|
68 8PY 0.36395 0.00000 0.55417 -0.70719 0.00000
|
|
69 8PZ 0.00000 0.89068 0.00000 0.00000 -0.54248
|
|
70 9PX -0.68870 0.00000 0.27583 -0.45227 0.00000
|
|
71 9PY -0.37706 0.00000 -0.13357 0.71016 0.00000
|
|
72 9PZ 0.00000 0.61473 0.00000 0.00000 -0.40218
|
|
73 10D 0 -0.00930 0.00000 0.02171 -0.01492 0.00000
|
|
74 10D+1 0.00000 0.00051 0.00000 0.00000 0.00984
|
|
75 10D-1 0.00000 -0.02457 0.00000 0.00000 0.01506
|
|
76 10D+2 0.00224 0.00000 0.01407 -0.00835 0.00000
|
|
77 10D-2 -0.00580 0.00000 -0.01724 -0.01901 0.00000
|
|
78 11D 0 -0.00520 0.00000 -0.12150 0.07669 0.00000
|
|
79 11D+1 0.00000 -0.02266 0.00000 0.00000 -0.06709
|
|
80 11D-1 0.00000 0.11174 0.00000 0.00000 -0.06845
|
|
81 11D+2 -0.02638 0.00000 -0.09588 0.11976 0.00000
|
|
82 11D-2 -0.00284 0.00000 0.06918 0.06525 0.00000
|
|
83 12D 0 -0.28372 0.00000 0.76088 -0.67789 0.00000
|
|
84 12D+1 0.00000 0.03117 0.00000 0.00000 0.52769
|
|
85 12D-1 0.00000 0.33279 0.00000 0.00000 -0.23034
|
|
86 12D+2 0.17606 0.00000 0.20995 -0.55321 0.00000
|
|
87 12D-2 -0.64359 0.00000 0.25080 -0.62145 0.00000
|
|
88 13F 0 0.00000 0.00374 0.00000 0.00000 -0.00751
|
|
89 13F+1 0.00168 0.00000 0.00266 -0.00131 0.00000
|
|
90 13F-1 -0.00213 0.00000 -0.01140 0.01526 0.00000
|
|
91 13F+2 0.00000 0.00892 0.00000 0.00000 -0.00509
|
|
92 13F-2 0.00000 0.00004 0.00000 0.00000 -0.00784
|
|
93 13F+3 -0.00480 0.00000 0.01006 -0.00109 0.00000
|
|
94 13F-3 -0.00675 0.00000 -0.00647 0.01998 0.00000
|
|
95 14F 0 0.00000 -0.09399 0.00000 0.00000 0.10914
|
|
96 14F+1 -0.00903 0.00000 -0.03832 0.00241 0.00000
|
|
97 14F-1 0.03351 0.00000 0.02512 -0.09851 0.00000
|
|
98 14F+2 0.00000 -0.16684 0.00000 0.00000 0.09147
|
|
99 14F-2 0.00000 -0.01379 0.00000 0.00000 0.03307
|
|
100 14F+3 0.09404 0.00000 -0.13553 -0.00348 0.00000
|
|
101 14F-3 0.07679 0.00000 0.00071 -0.13068 0.00000
|
|
102 15G 0 0.00046 0.00000 -0.01036 0.00878 0.00000
|
|
103 15G+1 0.00000 -0.00046 0.00000 0.00000 -0.00421
|
|
104 15G-1 0.00000 -0.00468 0.00000 0.00000 0.00494
|
|
105 15G+2 -0.00075 0.00000 -0.01092 0.01168 0.00000
|
|
106 15G-2 0.00532 0.00000 -0.00113 0.00285 0.00000
|
|
107 15G+3 0.00000 -0.00222 0.00000 0.00000 -0.01274
|
|
108 15G-3 0.00000 -0.00353 0.00000 0.00000 0.00278
|
|
109 15G+4 -0.00514 0.00000 0.00683 0.01022 0.00000
|
|
110 15G-4 0.01252 0.00000 -0.00191 0.00823 0.00000
|
|
111 3 H 1S -0.02807 0.00000 -0.02726 -0.03995 0.00000
|
|
112 2S 0.75710 0.00000 0.44399 0.18185 0.00000
|
|
113 3S 1.77065 0.00000 -1.78280 10.02515 0.00000
|
|
114 4S 0.55474 0.00000 -0.33011 0.87476 0.00000
|
|
115 5PX -0.01644 0.00000 -0.01921 -0.08197 0.00000
|
|
116 5PY -0.00718 0.00000 0.01300 0.03143 0.00000
|
|
117 5PZ 0.00000 -0.00514 0.00000 0.00000 -0.00763
|
|
118 6PX 0.40684 0.00000 0.35787 0.80845 0.00000
|
|
119 6PY -0.11570 0.00000 -0.22051 -0.32564 0.00000
|
|
120 6PZ 0.00000 0.00823 0.00000 0.00000 -0.01253
|
|
121 7PX -0.29784 0.00000 -1.57314 2.58586 0.00000
|
|
122 7PY -0.83627 0.00000 0.48217 -2.75851 0.00000
|
|
123 7PZ 0.00000 0.80024 0.00000 0.00000 1.58055
|
|
124 8D 0 -0.00436 0.00000 -0.00671 -0.03887 0.00000
|
|
125 8D+1 0.00000 0.01598 0.00000 0.00000 -0.01864
|
|
126 8D-1 0.00000 0.03105 0.00000 0.00000 0.01984
|
|
127 8D+2 0.00764 0.00000 0.02095 0.00774 0.00000
|
|
128 8D-2 -0.02125 0.00000 -0.02308 0.01001 0.00000
|
|
129 9D 0 -0.01090 0.00000 0.06745 0.00846 0.00000
|
|
130 9D+1 0.00000 0.09806 0.00000 0.00000 0.54322
|
|
131 9D-1 0.00000 -0.39451 0.00000 0.00000 -0.43250
|
|
132 9D+2 -0.20568 0.00000 -0.41948 0.08355 0.00000
|
|
133 9D-2 0.01325 0.00000 0.12499 -0.54421 0.00000
|
|
134 10F 0 0.00000 -0.02822 0.00000 0.00000 -0.06135
|
|
135 10F+1 0.02199 0.00000 0.02065 -0.01977 0.00000
|
|
136 10F-1 -0.00380 0.00000 0.00213 0.02230 0.00000
|
|
137 10F+2 0.00000 0.01968 0.00000 0.00000 0.01873
|
|
138 10F-2 0.00000 -0.03903 0.00000 0.00000 -0.07036
|
|
139 10F+3 -0.03684 0.00000 -0.03632 -0.01757 0.00000
|
|
140 10F-3 0.03091 0.00000 0.03692 -0.00120 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.29907 2.37870 2.37980 2.52447 2.57424
|
|
1 1 C 1S 0.08999 0.00000 0.00830 -0.01839 0.00000
|
|
2 2S -0.35419 0.00000 -0.09812 0.06743 0.00000
|
|
3 3S -2.92871 0.00000 -1.05334 0.53557 0.00000
|
|
4 4S 6.79188 0.00000 1.55817 -0.88300 0.00000
|
|
5 5S 1.81996 0.00000 0.20477 -0.62204 0.00000
|
|
6 6PX 0.06023 0.00000 -0.04254 -0.00094 0.00000
|
|
7 6PY 0.06029 0.00000 0.05226 -0.03992 0.00000
|
|
8 6PZ 0.00000 0.00503 0.00000 0.00000 0.00558
|
|
9 7PX -0.15464 0.00000 0.06469 -0.09686 0.00000
|
|
10 7PY 0.60729 0.00000 -0.01534 -0.07743 0.00000
|
|
11 7PZ 0.00000 -0.04084 0.00000 0.00000 0.09085
|
|
12 8PX -1.62543 0.00000 -1.12414 0.15084 0.00000
|
|
13 8PY -1.06728 0.00000 -0.25388 0.57568 0.00000
|
|
14 8PZ 0.00000 1.66094 0.00000 0.00000 1.30755
|
|
15 9PX -0.22998 0.00000 0.13279 0.22668 0.00000
|
|
16 9PY -0.53775 0.00000 -0.10191 0.02304 0.00000
|
|
17 9PZ 0.00000 0.26551 0.00000 0.00000 0.25971
|
|
18 10D 0 0.00691 0.00000 0.04126 -0.00731 0.00000
|
|
19 10D+1 0.00000 0.01945 0.00000 0.00000 0.02581
|
|
20 10D-1 0.00000 0.07285 0.00000 0.00000 0.01380
|
|
21 10D+2 0.04791 0.00000 0.04113 -0.00098 0.00000
|
|
22 10D-2 0.02123 0.00000 -0.02075 -0.00748 0.00000
|
|
23 11D 0 -0.04449 0.00000 -0.22618 0.24448 0.00000
|
|
24 11D+1 0.00000 -0.28804 0.00000 0.00000 -0.11222
|
|
25 11D-1 0.00000 -1.26247 0.00000 0.00000 -0.33810
|
|
26 11D+2 -0.13265 0.00000 -0.24164 0.30491 0.00000
|
|
27 11D-2 -0.71025 0.00000 1.02806 -0.17986 0.00000
|
|
28 12D 0 -1.14361 0.00000 -0.31625 0.37453 0.00000
|
|
29 12D+1 0.00000 -0.13734 0.00000 0.00000 -0.24027
|
|
30 12D-1 0.00000 -0.52899 0.00000 0.00000 -0.08535
|
|
31 12D+2 -0.99606 0.00000 -1.33169 0.12756 0.00000
|
|
32 12D-2 -0.47777 0.00000 -0.16960 -0.06635 0.00000
|
|
33 13F 0 0.00000 0.03213 0.00000 0.00000 -0.02147
|
|
34 13F+1 0.05293 0.00000 0.00806 0.03559 0.00000
|
|
35 13F-1 -0.03767 0.00000 0.00359 -0.00890 0.00000
|
|
36 13F+2 0.00000 -0.00327 0.00000 0.00000 0.05851
|
|
37 13F-2 0.00000 -0.00077 0.00000 0.00000 -0.01317
|
|
38 13F+3 0.00028 0.00000 -0.03086 -0.02381 0.00000
|
|
39 13F-3 0.10723 0.00000 -0.01671 -0.05495 0.00000
|
|
40 14F 0 0.00000 -0.86389 0.00000 0.00000 -0.43758
|
|
41 14F+1 -0.34008 0.00000 0.06294 -0.44022 0.00000
|
|
42 14F-1 0.81567 0.00000 0.08228 -0.00075 0.00000
|
|
43 14F+2 0.00000 -0.48608 0.00000 0.00000 -1.03227
|
|
44 14F-2 0.00000 -0.03484 0.00000 0.00000 -0.29091
|
|
45 14F+3 -0.13899 0.00000 1.74167 0.13393 0.00000
|
|
46 14F-3 0.03482 0.00000 0.51170 0.55807 0.00000
|
|
47 15G 0 0.04786 0.00000 0.03282 -0.01125 0.00000
|
|
48 15G+1 0.00000 0.01620 0.00000 0.00000 0.05271
|
|
49 15G-1 0.00000 0.03024 0.00000 0.00000 0.00043
|
|
50 15G+2 0.07073 0.00000 0.04392 -0.00597 0.00000
|
|
51 15G-2 0.01214 0.00000 0.01079 -0.02438 0.00000
|
|
52 15G+3 0.00000 -0.00673 0.00000 0.00000 0.02854
|
|
53 15G-3 0.00000 0.05728 0.00000 0.00000 0.08595
|
|
54 15G+4 0.05180 0.00000 -0.07796 -0.00038 0.00000
|
|
55 15G-4 0.03164 0.00000 -0.06359 -0.04327 0.00000
|
|
56 2 O 1S -0.01152 0.00000 -0.00364 -0.01348 0.00000
|
|
57 2S 0.04251 0.00000 0.01913 0.02772 0.00000
|
|
58 3S 0.33526 0.00000 0.17726 0.01010 0.00000
|
|
59 4S -1.93700 0.00000 -1.17349 0.05227 0.00000
|
|
60 5S -2.25650 0.00000 -0.95295 1.04603 0.00000
|
|
61 6PX -0.03044 0.00000 0.10516 -0.04786 0.00000
|
|
62 6PY 0.08634 0.00000 0.04176 0.02771 0.00000
|
|
63 6PZ 0.00000 -0.15304 0.00000 0.00000 -0.07089
|
|
64 7PX -0.09081 0.00000 0.27086 -0.21690 0.00000
|
|
65 7PY 0.15603 0.00000 0.09189 0.04061 0.00000
|
|
66 7PZ 0.00000 -0.53305 0.00000 0.00000 -0.20518
|
|
67 8PX -0.14656 0.00000 0.95855 0.27858 0.00000
|
|
68 8PY -1.18860 0.00000 -0.65687 0.28416 0.00000
|
|
69 8PZ 0.00000 -0.37439 0.00000 0.00000 -0.57184
|
|
70 9PX -0.25458 0.00000 0.58865 -0.32228 0.00000
|
|
71 9PY 0.12236 0.00000 -0.02171 0.23048 0.00000
|
|
72 9PZ 0.00000 -1.19489 0.00000 0.00000 -0.51367
|
|
73 10D 0 -0.01686 0.00000 -0.00849 0.00280 0.00000
|
|
74 10D+1 0.00000 0.00387 0.00000 0.00000 -0.00353
|
|
75 10D-1 0.00000 -0.00412 0.00000 0.00000 0.01082
|
|
76 10D+2 -0.03847 0.00000 -0.01094 0.01846 0.00000
|
|
77 10D-2 0.00021 0.00000 -0.00962 -0.00946 0.00000
|
|
78 11D 0 0.11869 0.00000 0.06529 -0.00400 0.00000
|
|
79 11D+1 0.00000 -0.01340 0.00000 0.00000 0.02740
|
|
80 11D-1 0.00000 0.05878 0.00000 0.00000 0.00810
|
|
81 11D+2 0.25205 0.00000 0.08419 -0.06921 0.00000
|
|
82 11D-2 0.00653 0.00000 -0.02424 0.06659 0.00000
|
|
83 12D 0 -0.07787 0.00000 -0.09936 -0.17659 0.00000
|
|
84 12D+1 0.00000 0.09871 0.00000 0.00000 -0.08065
|
|
85 12D-1 0.00000 -1.49555 0.00000 0.00000 -0.74429
|
|
86 12D+2 -0.81247 0.00000 -0.02256 0.25390 0.00000
|
|
87 12D-2 -0.42045 0.00000 1.40462 -0.16664 0.00000
|
|
88 13F 0 0.00000 -0.01244 0.00000 0.00000 -0.01683
|
|
89 13F+1 0.00290 0.00000 0.00626 0.00339 0.00000
|
|
90 13F-1 0.00483 0.00000 0.00587 0.00333 0.00000
|
|
91 13F+2 0.00000 -0.02080 0.00000 0.00000 -0.00763
|
|
92 13F-2 0.00000 0.00333 0.00000 0.00000 -0.00394
|
|
93 13F+3 -0.00753 0.00000 0.02035 -0.00736 0.00000
|
|
94 13F-3 0.01719 0.00000 -0.00047 0.00712 0.00000
|
|
95 14F 0 0.00000 0.13200 0.00000 0.00000 0.18677
|
|
96 14F+1 -0.02167 0.00000 -0.07552 -0.05067 0.00000
|
|
97 14F-1 0.06809 0.00000 -0.00825 -0.06576 0.00000
|
|
98 14F+2 0.00000 0.22460 0.00000 0.00000 0.10996
|
|
99 14F-2 0.00000 -0.03925 0.00000 0.00000 0.05080
|
|
100 14F+3 0.09385 0.00000 -0.24191 0.02029 0.00000
|
|
101 14F-3 0.00243 0.00000 0.03415 -0.14499 0.00000
|
|
102 15G 0 -0.00447 0.00000 -0.00188 0.00543 0.00000
|
|
103 15G+1 0.00000 -0.00028 0.00000 0.00000 -0.00142
|
|
104 15G-1 0.00000 0.02676 0.00000 0.00000 0.01214
|
|
105 15G+2 -0.00318 0.00000 -0.00172 0.00542 0.00000
|
|
106 15G-2 0.00475 0.00000 -0.00837 -0.00058 0.00000
|
|
107 15G+3 0.00000 0.00017 0.00000 0.00000 -0.00421
|
|
108 15G-3 0.00000 0.02404 0.00000 0.00000 0.01081
|
|
109 15G+4 0.01130 0.00000 0.00598 0.00124 0.00000
|
|
110 15G-4 0.01338 0.00000 -0.02865 -0.00108 0.00000
|
|
111 3 H 1S 0.00786 0.00000 0.01494 0.00475 0.00000
|
|
112 2S 0.72237 0.00000 -0.43941 -0.36228 0.00000
|
|
113 3S -4.62783 0.00000 -0.11934 0.56058 0.00000
|
|
114 4S -0.15239 0.00000 0.37629 0.00495 0.00000
|
|
115 5PX 0.07715 0.00000 0.03035 0.00419 0.00000
|
|
116 5PY -0.00406 0.00000 -0.01770 0.05350 0.00000
|
|
117 5PZ 0.00000 0.04412 0.00000 0.00000 -0.08239
|
|
118 6PX -0.35935 0.00000 -0.48403 -0.04981 0.00000
|
|
119 6PY -0.09431 0.00000 0.37579 -0.42821 0.00000
|
|
120 6PZ 0.00000 -0.33134 0.00000 0.00000 0.68810
|
|
121 7PX -1.89701 0.00000 -0.29240 0.07148 0.00000
|
|
122 7PY 1.42337 0.00000 -1.63839 0.33341 0.00000
|
|
123 7PZ 0.00000 -0.17088 0.00000 0.00000 -1.15174
|
|
124 8D 0 0.01214 0.00000 0.05240 0.09231 0.00000
|
|
125 8D+1 0.00000 -0.02845 0.00000 0.00000 0.11147
|
|
126 8D-1 0.00000 -0.04461 0.00000 0.00000 0.04016
|
|
127 8D+2 0.00976 0.00000 0.02956 0.00426 0.00000
|
|
128 8D-2 -0.02256 0.00000 0.02951 -0.08030 0.00000
|
|
129 9D 0 0.09953 0.00000 -0.45108 -0.80107 0.00000
|
|
130 9D+1 0.00000 0.11203 0.00000 0.00000 -1.13801
|
|
131 9D-1 0.00000 0.41408 0.00000 0.00000 -0.27432
|
|
132 9D+2 -0.22580 0.00000 -0.63986 -0.02039 0.00000
|
|
133 9D-2 0.47602 0.00000 -0.36317 0.72129 0.00000
|
|
134 10F 0 0.00000 0.00250 0.00000 0.00000 0.02307
|
|
135 10F+1 0.04035 0.00000 -0.01858 -0.00970 0.00000
|
|
136 10F-1 -0.02275 0.00000 0.03341 -0.00079 0.00000
|
|
137 10F+2 0.00000 -0.01553 0.00000 0.00000 -0.02821
|
|
138 10F-2 0.00000 0.00574 0.00000 0.00000 0.02871
|
|
139 10F+3 0.00778 0.00000 -0.06758 0.01455 0.00000
|
|
140 10F-3 0.05966 0.00000 -0.00213 0.00417 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.60138 2.68075 2.70996 3.00879 3.08495
|
|
1 1 C 1S -0.05002 0.00000 -0.02436 0.01088 0.00000
|
|
2 2S 0.16846 0.00000 0.09730 -0.02372 0.00000
|
|
3 3S 2.01772 0.00000 1.01701 -1.99455 0.00000
|
|
4 4S -8.85741 0.00000 -3.89703 10.63503 0.00000
|
|
5 5S -3.51821 0.00000 -2.34282 2.90770 0.00000
|
|
6 6PX -0.09196 0.00000 -0.03692 -0.01448 0.00000
|
|
7 6PY 0.02802 0.00000 0.02389 -0.04402 0.00000
|
|
8 6PZ 0.00000 -0.00339 0.00000 0.00000 0.00525
|
|
9 7PX 0.00141 0.00000 0.07292 -0.34101 0.00000
|
|
10 7PY 0.02443 0.00000 0.04580 -0.19043 0.00000
|
|
11 7PZ 0.00000 -0.06301 0.00000 0.00000 0.16701
|
|
12 8PX 5.25681 0.00000 3.07378 -0.31386 0.00000
|
|
13 8PY -3.85212 0.00000 -0.60109 -9.09042 0.00000
|
|
14 8PZ 0.00000 -0.22607 0.00000 0.00000 -2.17414
|
|
15 9PX 0.78023 0.00000 1.05059 -0.18761 0.00000
|
|
16 9PY -0.60703 0.00000 -0.21394 -0.51996 0.00000
|
|
17 9PZ 0.00000 -0.15700 0.00000 0.00000 0.04603
|
|
18 10D 0 -0.02176 0.00000 -0.00897 0.05687 0.00000
|
|
19 10D+1 0.00000 -0.02935 0.00000 0.00000 -0.00423
|
|
20 10D-1 0.00000 0.03831 0.00000 0.00000 -0.03811
|
|
21 10D+2 -0.03310 0.00000 0.04321 0.06186 0.00000
|
|
22 10D-2 -0.02785 0.00000 0.02790 -0.01385 0.00000
|
|
23 11D 0 0.55011 0.00000 0.24834 -1.50468 0.00000
|
|
24 11D+1 0.00000 0.21512 0.00000 0.00000 0.09014
|
|
25 11D-1 0.00000 -0.32280 0.00000 0.00000 1.09938
|
|
26 11D+2 -0.13876 0.00000 -0.41270 -2.00437 0.00000
|
|
27 11D-2 0.65054 0.00000 -0.09061 0.20095 0.00000
|
|
28 12D 0 1.10462 0.00000 0.64302 -0.99791 0.00000
|
|
29 12D+1 0.00000 0.63426 0.00000 0.00000 -0.08872
|
|
30 12D-1 0.00000 -0.32791 0.00000 0.00000 1.24133
|
|
31 12D+2 0.18230 0.00000 -0.44572 -1.56046 0.00000
|
|
32 12D-2 1.88520 0.00000 0.19356 0.22502 0.00000
|
|
33 13F 0 0.00000 0.02443 0.00000 0.00000 -0.00375
|
|
34 13F+1 0.00162 0.00000 -0.00236 0.01953 0.00000
|
|
35 13F-1 -0.01980 0.00000 -0.01498 0.01501 0.00000
|
|
36 13F+2 0.00000 0.01210 0.00000 0.00000 -0.00239
|
|
37 13F-2 0.00000 0.06512 0.00000 0.00000 -0.00731
|
|
38 13F+3 -0.01038 0.00000 0.03730 0.02421 0.00000
|
|
39 13F-3 -0.03402 0.00000 -0.02525 0.05619 0.00000
|
|
40 14F 0 0.00000 -0.16479 0.00000 0.00000 0.83098
|
|
41 14F+1 -0.51539 0.00000 -0.41660 -0.10056 0.00000
|
|
42 14F-1 0.54768 0.00000 0.15837 1.37640 0.00000
|
|
43 14F+2 0.00000 -0.69265 0.00000 0.00000 1.09959
|
|
44 14F-2 0.00000 -0.47102 0.00000 0.00000 0.07069
|
|
45 14F+3 -0.62304 0.00000 -0.44812 -0.70712 0.00000
|
|
46 14F-3 -0.68599 0.00000 -0.23962 1.51050 0.00000
|
|
47 15G 0 -0.02323 0.00000 -0.01006 0.04589 0.00000
|
|
48 15G+1 0.00000 -0.04373 0.00000 0.00000 -0.00879
|
|
49 15G-1 0.00000 0.06461 0.00000 0.00000 -0.08888
|
|
50 15G+2 -0.03774 0.00000 0.02520 0.04615 0.00000
|
|
51 15G-2 -0.02447 0.00000 0.01010 -0.01414 0.00000
|
|
52 15G+3 0.00000 0.00909 0.00000 0.00000 -0.00588
|
|
53 15G-3 0.00000 -0.02949 0.00000 0.00000 -0.08817
|
|
54 15G+4 0.06363 0.00000 -0.05900 0.18615 0.00000
|
|
55 15G-4 -0.02894 0.00000 0.07713 -0.04786 0.00000
|
|
56 2 O 1S 0.00936 0.00000 -0.00044 0.04905 0.00000
|
|
57 2S -0.02892 0.00000 -0.00428 -0.05766 0.00000
|
|
58 3S -0.14030 0.00000 -0.04644 0.65001 0.00000
|
|
59 4S 0.29557 0.00000 0.16479 -6.16348 0.00000
|
|
60 5S 0.65550 0.00000 0.73633 -7.98827 0.00000
|
|
61 6PX 0.01104 0.00000 -0.12653 -0.02702 0.00000
|
|
62 6PY -0.03960 0.00000 0.00204 -0.02981 0.00000
|
|
63 6PZ 0.00000 -0.03635 0.00000 0.00000 -0.11934
|
|
64 7PX 0.11633 0.00000 -0.58090 -0.16549 0.00000
|
|
65 7PY -0.11892 0.00000 -0.02081 0.09140 0.00000
|
|
66 7PZ 0.00000 -0.11694 0.00000 0.00000 -1.08308
|
|
67 8PX -0.50202 0.00000 0.28871 0.02148 0.00000
|
|
68 8PY 0.36803 0.00000 0.24751 -5.48507 0.00000
|
|
69 8PZ 0.00000 -0.33096 0.00000 0.00000 3.21885
|
|
70 9PX 0.22585 0.00000 -0.81715 0.02818 0.00000
|
|
71 9PY 0.05313 0.00000 0.10125 -1.96625 0.00000
|
|
72 9PZ 0.00000 -0.14137 0.00000 0.00000 0.43930
|
|
73 10D 0 0.00926 0.00000 0.00331 -0.02764 0.00000
|
|
74 10D+1 0.00000 -0.00943 0.00000 0.00000 0.00020
|
|
75 10D-1 0.00000 0.01241 0.00000 0.00000 -0.00579
|
|
76 10D+2 0.00640 0.00000 0.00439 -0.05557 0.00000
|
|
77 10D-2 0.00203 0.00000 0.00849 0.00820 0.00000
|
|
78 11D 0 -0.08838 0.00000 -0.01557 0.08279 0.00000
|
|
79 11D+1 0.00000 0.03681 0.00000 0.00000 0.00638
|
|
80 11D-1 0.00000 -0.02528 0.00000 0.00000 -0.11718
|
|
81 11D+2 -0.04659 0.00000 -0.01377 0.23133 0.00000
|
|
82 11D-2 0.01280 0.00000 0.01415 -0.04652 0.00000
|
|
83 12D 0 0.17515 0.00000 0.06723 0.70965 0.00000
|
|
84 12D+1 0.00000 -0.42838 0.00000 0.00000 0.03540
|
|
85 12D-1 0.00000 -0.29067 0.00000 0.00000 1.81229
|
|
86 12D+2 -0.10883 0.00000 0.03046 1.10002 0.00000
|
|
87 12D-2 -0.27295 0.00000 -0.44539 0.00994 0.00000
|
|
88 13F 0 0.00000 -0.00434 0.00000 0.00000 -0.00434
|
|
89 13F+1 0.00739 0.00000 -0.00898 0.00186 0.00000
|
|
90 13F-1 -0.00404 0.00000 0.00438 -0.00120 0.00000
|
|
91 13F+2 0.00000 -0.01122 0.00000 0.00000 -0.00322
|
|
92 13F-2 0.00000 -0.00659 0.00000 0.00000 0.00088
|
|
93 13F+3 -0.00087 0.00000 -0.01969 -0.01023 0.00000
|
|
94 13F-3 -0.00091 0.00000 -0.00524 -0.00528 0.00000
|
|
95 14F 0 0.00000 0.07801 0.00000 0.00000 0.01609
|
|
96 14F+1 -0.06922 0.00000 0.08930 -0.00966 0.00000
|
|
97 14F-1 -0.02282 0.00000 -0.05705 0.18867 0.00000
|
|
98 14F+2 0.00000 0.14060 0.00000 0.00000 0.00433
|
|
99 14F-2 0.00000 0.09140 0.00000 0.00000 -0.00945
|
|
100 14F+3 -0.00636 0.00000 0.23874 0.12500 0.00000
|
|
101 14F-3 -0.01206 0.00000 0.02054 0.32128 0.00000
|
|
102 15G 0 -0.00057 0.00000 -0.00049 -0.00722 0.00000
|
|
103 15G+1 0.00000 0.00329 0.00000 0.00000 -0.00008
|
|
104 15G-1 0.00000 0.00759 0.00000 0.00000 -0.02833
|
|
105 15G+2 -0.00021 0.00000 -0.00069 -0.01185 0.00000
|
|
106 15G-2 -0.00424 0.00000 0.00686 -0.00416 0.00000
|
|
107 15G+3 0.00000 0.00621 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00739 0.00000 0.00000 -0.02503
|
|
109 15G+4 -0.00066 0.00000 0.00374 -0.02242 0.00000
|
|
110 15G-4 -0.00466 0.00000 0.01354 -0.00634 0.00000
|
|
111 3 H 1S -0.05599 0.00000 -0.02903 0.01239 0.00000
|
|
112 2S 1.04650 0.00000 0.28166 0.14933 0.00000
|
|
113 3S 9.46968 0.00000 4.34777 -0.33344 0.00000
|
|
114 4S 1.42678 0.00000 1.02840 -0.51447 0.00000
|
|
115 5PX 0.00647 0.00000 -0.04033 -0.04083 0.00000
|
|
116 5PY 0.02728 0.00000 -0.06665 -0.06462 0.00000
|
|
117 5PZ 0.00000 0.10638 0.00000 0.00000 -0.01433
|
|
118 6PX -0.01679 0.00000 0.36024 0.46111 0.00000
|
|
119 6PY -0.30300 0.00000 0.58125 0.54058 0.00000
|
|
120 6PZ 0.00000 -0.90202 0.00000 0.00000 0.17389
|
|
121 7PX 4.87835 0.00000 1.23252 -0.22026 0.00000
|
|
122 7PY -1.83406 0.00000 -2.22454 0.92047 0.00000
|
|
123 7PZ 0.00000 1.35174 0.00000 0.00000 -0.13522
|
|
124 8D 0 0.04779 0.00000 0.03644 -0.00597 0.00000
|
|
125 8D+1 0.00000 -0.02754 0.00000 0.00000 -0.00282
|
|
126 8D-1 0.00000 0.11413 0.00000 0.00000 -0.01150
|
|
127 8D+2 -0.07276 0.00000 0.08164 -0.01749 0.00000
|
|
128 8D-2 0.02209 0.00000 0.03972 -0.06722 0.00000
|
|
129 9D 0 -0.79021 0.00000 -0.46758 0.07013 0.00000
|
|
130 9D+1 0.00000 0.33260 0.00000 0.00000 0.10424
|
|
131 9D-1 0.00000 -1.10829 0.00000 0.00000 0.04924
|
|
132 9D+2 1.14497 0.00000 -0.78587 0.58471 0.00000
|
|
133 9D-2 -0.67421 0.00000 -0.62347 0.89965 0.00000
|
|
134 10F 0 0.00000 -0.02453 0.00000 0.00000 0.01134
|
|
135 10F+1 -0.04287 0.00000 -0.00731 0.00198 0.00000
|
|
136 10F-1 0.01436 0.00000 0.01589 0.00355 0.00000
|
|
137 10F+2 0.00000 0.00492 0.00000 0.00000 0.01452
|
|
138 10F-2 0.00000 -0.03081 0.00000 0.00000 -0.01071
|
|
139 10F+3 0.04325 0.00000 -0.04346 0.04786 0.00000
|
|
140 10F-3 -0.06105 0.00000 -0.01050 0.01078 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 3.26898 3.27355 3.28294 3.43772 3.57197
|
|
1 1 C 1S 0.02774 0.00000 -0.00371 0.00224 0.00843
|
|
2 2S -0.22214 0.00000 0.02489 -0.04275 -0.08616
|
|
3 3S -2.63784 0.00000 0.82146 0.49249 -0.63026
|
|
4 4S 5.92629 0.00000 -3.45910 -5.31160 -1.01885
|
|
5 5S 0.70604 0.00000 -1.20150 -1.02316 -1.59640
|
|
6 6PX -0.06242 0.00000 0.03930 -0.01284 -0.03743
|
|
7 6PY 0.00620 0.00000 0.01578 -0.04285 0.02192
|
|
8 6PZ 0.00000 0.08588 0.00000 0.00000 0.00000
|
|
9 7PX 0.76506 0.00000 0.03191 -0.15356 0.17551
|
|
10 7PY -0.89935 0.00000 0.47064 0.91479 0.04008
|
|
11 7PZ 0.00000 0.01663 0.00000 0.00000 0.00000
|
|
12 8PX -3.66407 0.00000 -3.22773 0.51095 -0.59165
|
|
13 8PY -0.16347 0.00000 3.98919 2.42986 2.43430
|
|
14 8PZ 0.00000 1.56424 0.00000 0.00000 0.00000
|
|
15 9PX 0.04697 0.00000 -0.20654 -0.07226 0.31897
|
|
16 9PY -0.12164 0.00000 0.14623 0.70945 0.44650
|
|
17 9PZ 0.00000 -0.10553 0.00000 0.00000 0.00000
|
|
18 10D 0 0.04178 0.00000 -0.01811 -0.00380 -0.00731
|
|
19 10D+1 0.00000 0.06098 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.02662 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.02544 0.00000 -0.05180 -0.04068 -0.01243
|
|
22 10D-2 0.02139 0.00000 -0.02249 -0.00581 -0.00219
|
|
23 11D 0 -0.95106 0.00000 0.45092 0.67203 -0.38448
|
|
24 11D+1 0.00000 -1.13043 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.62193 0.00000 0.00000 0.00000
|
|
26 11D+2 0.03648 0.00000 1.13701 1.82435 -0.27762
|
|
27 11D-2 -0.31699 0.00000 0.79972 -0.07799 -0.29960
|
|
28 12D 0 -0.70424 0.00000 0.36334 0.24500 0.01841
|
|
29 12D+1 0.00000 -0.38557 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.31588 0.00000 0.00000 0.00000
|
|
31 12D+2 0.13029 0.00000 1.20276 0.97655 -0.16932
|
|
32 12D-2 -0.48980 0.00000 1.69548 -0.75309 -0.50947
|
|
33 13F 0 0.00000 0.01270 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.02377 0.00000 0.00799 0.00712 -0.01092
|
|
35 13F-1 0.05154 0.00000 -0.03092 -0.06762 -0.05026
|
|
36 13F+2 0.00000 0.00328 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.02458 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01905 0.00000 -0.01566 0.02882 -0.01938
|
|
39 13F-3 -0.00939 0.00000 -0.02606 -0.08968 -0.03953
|
|
40 14F 0 0.00000 -0.63145 0.00000 0.00000 0.00000
|
|
41 14F+1 0.62943 0.00000 0.46142 -0.26101 0.21934
|
|
42 14F-1 -0.24861 0.00000 -0.32865 0.24595 0.11283
|
|
43 14F+2 0.00000 0.09882 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.93104 0.00000 0.00000 0.00000
|
|
45 14F+3 0.55615 0.00000 1.22217 -1.74449 0.72846
|
|
46 14F-3 1.19806 0.00000 -0.65112 0.26224 0.62944
|
|
47 15G 0 0.04806 0.00000 -0.03158 -0.01430 -0.01795
|
|
48 15G+1 0.00000 0.08620 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00202 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.01759 0.00000 -0.04187 -0.06175 -0.04350
|
|
51 15G-2 -0.01836 0.00000 -0.02562 -0.02359 0.03237
|
|
52 15G+3 0.00000 0.01209 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.07354 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00645 0.00000 -0.03258 0.06354 -0.05791
|
|
55 15G-4 -0.15087 0.00000 -0.12368 0.00468 -0.03363
|
|
56 2 O 1S 0.00426 0.00000 -0.02150 -0.03788 -0.03086
|
|
57 2S 0.00767 0.00000 0.03506 0.07813 0.14061
|
|
58 3S 0.22075 0.00000 -0.19498 -0.01082 0.76712
|
|
59 4S -1.35347 0.00000 2.15756 0.61494 -1.97149
|
|
60 5S -1.87831 0.00000 4.42984 5.89875 4.22561
|
|
61 6PX -0.05637 0.00000 -0.08849 0.01628 -0.00083
|
|
62 6PY 0.02224 0.00000 -0.03569 -0.05977 -0.12987
|
|
63 6PZ 0.00000 0.01756 0.00000 0.00000 0.00000
|
|
64 7PX -0.37421 0.00000 -0.89832 0.27187 0.00587
|
|
65 7PY 0.17551 0.00000 -0.35083 -0.82512 -0.89272
|
|
66 7PZ 0.00000 0.07541 0.00000 0.00000 0.00000
|
|
67 8PX 1.22788 0.00000 3.01494 -1.58711 0.31230
|
|
68 8PY -1.62091 0.00000 2.86400 3.66862 1.74929
|
|
69 8PZ 0.00000 -0.26986 0.00000 0.00000 0.00000
|
|
70 9PX 0.05665 0.00000 0.80768 -0.40610 -0.17697
|
|
71 9PY -0.46720 0.00000 1.21951 1.53456 0.95468
|
|
72 9PZ 0.00000 0.05112 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.01039 0.00000 0.01505 0.02006 -0.01031
|
|
74 10D+1 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00653 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.01581 0.00000 0.01968 0.01971 0.00305
|
|
77 10D-2 -0.01247 0.00000 -0.00187 0.01178 -0.01157
|
|
78 11D 0 0.09667 0.00000 -0.09269 -0.05524 0.12856
|
|
79 11D+1 0.00000 0.02898 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.09823 0.00000 0.00000 0.00000
|
|
81 11D+2 0.03226 0.00000 -0.05963 0.07566 -0.17668
|
|
82 11D-2 0.12234 0.00000 -0.16628 0.02917 0.09798
|
|
83 12D 0 0.14378 0.00000 -0.38876 -0.69674 -0.37435
|
|
84 12D+1 0.00000 -0.15091 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.04565 0.00000 0.00000 0.00000
|
|
86 12D+2 0.52241 0.00000 -0.83036 -1.37388 -0.35828
|
|
87 12D-2 0.60819 0.00000 1.81618 -0.97493 0.12828
|
|
88 13F 0 0.00000 0.04121 0.00000 0.00000 0.00000
|
|
89 13F+1 -0.04303 0.00000 0.01002 -0.02503 0.02619
|
|
90 13F-1 -0.00062 0.00000 -0.00385 0.01310 -0.03623
|
|
91 13F+2 0.00000 -0.03424 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00305 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00852 0.00000 -0.00674 -0.00332 0.00113
|
|
94 13F-3 -0.00692 0.00000 -0.00164 -0.01276 -0.00241
|
|
95 14F 0 0.00000 -0.39978 0.00000 0.00000 0.00000
|
|
96 14F+1 0.42269 0.00000 -0.10566 0.29453 -0.32771
|
|
97 14F-1 0.06546 0.00000 -0.05251 -0.24212 0.44329
|
|
98 14F+2 0.00000 0.40890 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.03395 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.22106 0.00000 0.06036 0.07231 -0.09011
|
|
101 14F-3 0.14130 0.00000 -0.06942 0.08578 -0.01537
|
|
102 15G 0 -0.00177 0.00000 0.00527 0.01620 0.00610
|
|
103 15G+1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.00542 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.00457 0.00000 0.00938 0.02271 0.00687
|
|
106 15G-2 -0.00066 0.00000 -0.01347 0.00278 0.00054
|
|
107 15G+3 0.00000 0.00480 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00358 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.01765 0.00000 0.01294 0.01871 0.00726
|
|
110 15G-4 -0.01712 0.00000 -0.03096 0.00808 -0.00220
|
|
111 3 H 1S 0.02603 0.00000 -0.00865 0.00923 0.00802
|
|
112 2S -2.23904 0.00000 0.23388 0.29999 -1.07907
|
|
113 3S -2.09132 0.00000 -1.72589 -0.65602 -0.20773
|
|
114 4S 0.25397 0.00000 0.07979 -0.18674 0.34274
|
|
115 5PX 0.05738 0.00000 0.03399 -0.08466 0.05306
|
|
116 5PY -0.03698 0.00000 0.05476 -0.12382 0.01464
|
|
117 5PZ 0.00000 0.13848 0.00000 0.00000 0.00000
|
|
118 6PX -0.99567 0.00000 -0.41519 0.88559 -0.63920
|
|
119 6PY 0.66175 0.00000 -0.48558 1.03138 -0.04793
|
|
120 6PZ 0.00000 -1.17440 0.00000 0.00000 0.00000
|
|
121 7PX 0.35244 0.00000 -0.37122 0.09808 -0.19995
|
|
122 7PY 0.23427 0.00000 1.51407 0.71059 -0.81224
|
|
123 7PZ 0.00000 -1.09123 0.00000 0.00000 0.00000
|
|
124 8D 0 0.07245 0.00000 -0.04308 0.01248 0.03217
|
|
125 8D+1 0.00000 0.09950 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.05270 0.00000 0.00000 0.00000
|
|
127 8D+2 -0.07113 0.00000 -0.03484 -0.05049 0.03665
|
|
128 8D-2 0.10849 0.00000 -0.01964 -0.05998 0.05346
|
|
129 9D 0 -0.46465 0.00000 0.48621 -0.13244 -0.23977
|
|
130 9D+1 0.00000 -1.46529 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.83974 0.00000 0.00000 0.00000
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|
132 9D+2 0.66915 0.00000 0.33436 1.10873 -0.63309
|
|
133 9D-2 -0.58310 0.00000 0.26890 0.80804 -0.42968
|
|
134 10F 0 0.00000 0.04601 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.00810 0.00000 -0.00732 0.00285 0.00953
|
|
136 10F-1 0.00186 0.00000 0.00052 -0.01988 0.02475
|
|
137 10F+2 0.00000 -0.01842 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.05796 0.00000 0.00000 0.00000
|
|
139 10F+3 0.02123 0.00000 0.02526 0.07181 0.00340
|
|
140 10F-3 0.00365 0.00000 0.01938 -0.02631 0.00560
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 3.60778 3.64127 3.68792 3.95615 3.98503
|
|
1 1 C 1S 0.00745 0.00000 0.02784 -0.01552 0.00000
|
|
2 2S -0.08528 0.00000 -0.12407 0.12015 0.00000
|
|
3 3S -1.42766 0.00000 1.33340 1.35748 0.00000
|
|
4 4S 4.01192 0.00000 -12.20942 -2.51779 0.00000
|
|
5 5S 1.20384 0.00000 -3.27883 0.38922 0.00000
|
|
6 6PX -0.08426 0.00000 0.16374 0.01966 0.00000
|
|
7 6PY -0.01913 0.00000 -0.06633 0.03890 0.00000
|
|
8 6PZ 0.00000 0.08901 0.00000 0.00000 -0.04037
|
|
9 7PX 0.24150 0.00000 0.99847 -0.08661 0.00000
|
|
10 7PY -0.19420 0.00000 -0.64914 -0.12928 0.00000
|
|
11 7PZ 0.00000 -0.05135 0.00000 0.00000 0.03278
|
|
12 8PX -2.58575 0.00000 7.59784 0.23303 0.00000
|
|
13 8PY 0.38117 0.00000 -5.05750 1.72715 0.00000
|
|
14 8PZ 0.00000 1.35309 0.00000 0.00000 -0.89578
|
|
15 9PX -0.19441 0.00000 1.07953 -0.12793 0.00000
|
|
16 9PY 0.14418 0.00000 -0.69370 -0.28682 0.00000
|
|
17 9PZ 0.00000 -0.08339 0.00000 0.00000 -0.00740
|
|
18 10D 0 0.02821 0.00000 -0.09073 0.01597 0.00000
|
|
19 10D+1 0.00000 0.02001 0.00000 0.00000 -0.02692
|
|
20 10D-1 0.00000 -0.00055 0.00000 0.00000 -0.00337
|
|
21 10D+2 -0.01023 0.00000 0.05745 0.02846 0.00000
|
|
22 10D-2 0.01974 0.00000 -0.12710 0.01754 0.00000
|
|
23 11D 0 -0.48863 0.00000 1.42776 0.15829 0.00000
|
|
24 11D+1 0.00000 -0.87177 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.36323 0.00000 0.00000 -0.07082
|
|
26 11D+2 0.84109 0.00000 -0.64478 0.64217 0.00000
|
|
27 11D-2 -0.57156 0.00000 2.14203 -0.10859 0.00000
|
|
28 12D 0 -0.60688 0.00000 1.09205 0.34711 0.00000
|
|
29 12D+1 0.00000 -0.44039 0.00000 0.00000 0.33030
|
|
30 12D-1 0.00000 0.31244 0.00000 0.00000 -0.21543
|
|
31 12D+2 0.58763 0.00000 -0.71262 0.70525 0.00000
|
|
32 12D-2 -1.03722 0.00000 1.61801 0.06405 0.00000
|
|
33 13F 0 0.00000 0.03261 0.00000 0.00000 0.00861
|
|
34 13F+1 -0.01988 0.00000 -0.05925 0.00095 0.00000
|
|
35 13F-1 0.01416 0.00000 0.04049 -0.10036 0.00000
|
|
36 13F+2 0.00000 -0.00218 0.00000 0.00000 0.01924
|
|
37 13F-2 0.00000 0.00803 0.00000 0.00000 -0.09813
|
|
38 13F+3 -0.00073 0.00000 0.01350 -0.02481 0.00000
|
|
39 13F-3 -0.00172 0.00000 -0.08604 -0.02312 0.00000
|
|
40 14F 0 0.00000 -0.81882 0.00000 0.00000 0.44597
|
|
41 14F+1 0.68462 0.00000 -0.49266 -0.14021 0.00000
|
|
42 14F-1 -0.24551 0.00000 0.41166 0.15916 0.00000
|
|
43 14F+2 0.00000 0.35235 0.00000 0.00000 0.00101
|
|
44 14F-2 0.00000 -0.69549 0.00000 0.00000 0.97540
|
|
45 14F+3 -0.80234 0.00000 -0.56663 -0.36161 0.00000
|
|
46 14F-3 0.81456 0.00000 -0.66133 -0.52866 0.00000
|
|
47 15G 0 0.00098 0.00000 -0.07302 -0.12640 0.00000
|
|
48 15G+1 0.00000 -0.00599 0.00000 0.00000 -0.06395
|
|
49 15G-1 0.00000 -0.07029 0.00000 0.00000 -0.04442
|
|
50 15G+2 0.00796 0.00000 0.04192 -0.18009 0.00000
|
|
51 15G-2 0.10573 0.00000 -0.07909 0.03280 0.00000
|
|
52 15G+3 0.00000 0.00514 0.00000 0.00000 -0.15308
|
|
53 15G-3 0.00000 0.11673 0.00000 0.00000 -0.03006
|
|
54 15G+4 0.02482 0.00000 0.10779 -0.09026 0.00000
|
|
55 15G-4 -0.09099 0.00000 0.10186 0.05806 0.00000
|
|
56 2 O 1S 0.00353 0.00000 -0.00031 0.08046 0.00000
|
|
57 2S -0.03002 0.00000 -0.00526 -0.36225 0.00000
|
|
58 3S -0.19184 0.00000 -0.03516 -2.14086 0.00000
|
|
59 4S 0.12837 0.00000 0.02903 4.21504 0.00000
|
|
60 5S -1.02437 0.00000 0.16269 -0.39568 0.00000
|
|
61 6PX -0.02131 0.00000 0.01012 -0.00361 0.00000
|
|
62 6PY 0.04969 0.00000 0.00297 0.00414 0.00000
|
|
63 6PZ 0.00000 0.01924 0.00000 0.00000 0.00024
|
|
64 7PX -0.01362 0.00000 0.03934 0.02342 0.00000
|
|
65 7PY 0.21501 0.00000 -0.03724 0.18619 0.00000
|
|
66 7PZ 0.00000 0.08641 0.00000 0.00000 -0.02859
|
|
67 8PX -0.36204 0.00000 -0.33203 -0.32072 0.00000
|
|
68 8PY -0.60880 0.00000 0.26083 0.87763 0.00000
|
|
69 8PZ 0.00000 -0.27118 0.00000 0.00000 0.25504
|
|
70 9PX -0.21394 0.00000 -0.15460 -0.03709 0.00000
|
|
71 9PY -0.22838 0.00000 0.02188 0.11801 0.00000
|
|
72 9PZ 0.00000 0.05385 0.00000 0.00000 0.03867
|
|
73 10D 0 -0.00034 0.00000 -0.00166 -0.01213 0.00000
|
|
74 10D+1 0.00000 -0.00644 0.00000 0.00000 -0.02702
|
|
75 10D-1 0.00000 0.00672 0.00000 0.00000 -0.00225
|
|
76 10D+2 -0.00099 0.00000 -0.00101 0.01343 0.00000
|
|
77 10D-2 -0.00081 0.00000 0.00560 0.00312 0.00000
|
|
78 11D 0 0.09477 0.00000 0.04177 0.48596 0.00000
|
|
79 11D+1 0.00000 0.15779 0.00000 0.00000 0.68964
|
|
80 11D-1 0.00000 -0.13829 0.00000 0.00000 -0.04275
|
|
81 11D+2 0.06144 0.00000 0.05619 0.00440 0.00000
|
|
82 11D-2 0.17866 0.00000 -0.18343 0.08464 0.00000
|
|
83 12D 0 -0.02033 0.00000 -0.07131 -0.15108 0.00000
|
|
84 12D+1 0.00000 -0.14130 0.00000 0.00000 -0.04485
|
|
85 12D-1 0.00000 -0.05276 0.00000 0.00000 0.24090
|
|
86 12D+2 0.10212 0.00000 -0.13107 -0.19035 0.00000
|
|
87 12D-2 -0.35835 0.00000 -0.06453 -0.32723 0.00000
|
|
88 13F 0 0.00000 -0.05935 0.00000 0.00000 0.01599
|
|
89 13F+1 0.06648 0.00000 0.01122 -0.00790 0.00000
|
|
90 13F-1 0.01635 0.00000 -0.00442 -0.04849 0.00000
|
|
91 13F+2 0.00000 0.04352 0.00000 0.00000 -0.00441
|
|
92 13F-2 0.00000 -0.00900 0.00000 0.00000 -0.06263
|
|
93 13F+3 -0.02582 0.00000 -0.00618 -0.00737 0.00000
|
|
94 13F-3 -0.00506 0.00000 -0.00112 -0.00579 0.00000
|
|
95 14F 0 0.00000 0.72779 0.00000 0.00000 -0.22832
|
|
96 14F+1 -0.77566 0.00000 -0.12131 0.11500 0.00000
|
|
97 14F-1 -0.18557 0.00000 0.07517 0.57683 0.00000
|
|
98 14F+2 0.00000 -0.46303 0.00000 0.00000 0.03334
|
|
99 14F-2 0.00000 0.12107 0.00000 0.00000 0.89584
|
|
100 14F+3 0.24425 0.00000 0.13081 0.13121 0.00000
|
|
101 14F-3 0.08919 0.00000 0.01140 -0.06197 0.00000
|
|
102 15G 0 0.00241 0.00000 0.00181 0.00760 0.00000
|
|
103 15G+1 0.00000 0.00115 0.00000 0.00000 0.00444
|
|
104 15G-1 0.00000 -0.00326 0.00000 0.00000 -0.00394
|
|
105 15G+2 0.00353 0.00000 0.00129 0.00854 0.00000
|
|
106 15G-2 0.00380 0.00000 -0.00756 0.00352 0.00000
|
|
107 15G+3 0.00000 0.00682 0.00000 0.00000 0.00762
|
|
108 15G-3 0.00000 0.00194 0.00000 0.00000 -0.00895
|
|
109 15G+4 -0.00793 0.00000 -0.00309 0.00451 0.00000
|
|
110 15G-4 0.00363 0.00000 -0.01560 0.01313 0.00000
|
|
111 3 H 1S 0.00033 0.00000 0.05882 -0.00256 0.00000
|
|
112 2S -1.50145 0.00000 1.27756 0.48080 0.00000
|
|
113 3S -3.13262 0.00000 14.13962 -0.44698 0.00000
|
|
114 4S -0.10598 0.00000 0.77639 -0.06420 0.00000
|
|
115 5PX 0.02653 0.00000 -0.26509 -0.01432 0.00000
|
|
116 5PY -0.12226 0.00000 0.14147 -0.01525 0.00000
|
|
117 5PZ 0.00000 0.10367 0.00000 0.00000 -0.04840
|
|
118 6PX -0.45185 0.00000 2.81551 0.13918 0.00000
|
|
119 6PY 1.32870 0.00000 -1.52841 0.04697 0.00000
|
|
120 6PZ 0.00000 -1.03163 0.00000 0.00000 0.52177
|
|
121 7PX -0.19143 0.00000 5.05704 -0.05797 0.00000
|
|
122 7PY 0.80790 0.00000 -3.37799 0.48978 0.00000
|
|
123 7PZ 0.00000 -0.94426 0.00000 0.00000 0.65222
|
|
124 8D 0 0.02293 0.00000 0.02722 -0.00974 0.00000
|
|
125 8D+1 0.00000 0.05755 0.00000 0.00000 -0.02010
|
|
126 8D-1 0.00000 -0.04875 0.00000 0.00000 -0.01082
|
|
127 8D+2 -0.07392 0.00000 -0.02619 -0.02220 0.00000
|
|
128 8D-2 0.03060 0.00000 0.03086 -0.02416 0.00000
|
|
129 9D 0 0.03485 0.00000 -1.24246 0.04891 0.00000
|
|
130 9D+1 0.00000 -1.00287 0.00000 0.00000 0.59544
|
|
131 9D-1 0.00000 0.75673 0.00000 0.00000 -0.10429
|
|
132 9D+2 0.88059 0.00000 0.95532 0.13900 0.00000
|
|
133 9D-2 0.24257 0.00000 -1.84002 0.25932 0.00000
|
|
134 10F 0 0.00000 0.02980 0.00000 0.00000 -0.04554
|
|
135 10F+1 -0.00323 0.00000 -0.05759 0.00860 0.00000
|
|
136 10F-1 -0.01766 0.00000 0.03593 0.02453 0.00000
|
|
137 10F+2 0.00000 -0.02887 0.00000 0.00000 -0.02363
|
|
138 10F-2 0.00000 0.03569 0.00000 0.00000 -0.04530
|
|
139 10F+3 0.03601 0.00000 -0.01498 -0.01633 0.00000
|
|
140 10F-3 0.01269 0.00000 -0.10465 0.00368 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 4.23651 4.25190 4.29508 4.30103 4.47498
|
|
1 1 C 1S -0.00244 0.00000 -0.00319 0.00000 0.00197
|
|
2 2S -0.00412 0.00000 0.01335 0.00000 0.06564
|
|
3 3S 0.15333 0.00000 0.27533 0.00000 1.04689
|
|
4 4S -1.01044 0.00000 -1.00202 0.00000 -1.95325
|
|
5 5S -0.97271 0.00000 -0.58382 0.00000 -1.26374
|
|
6 6PX -0.06441 0.00000 0.02298 0.00000 0.14564
|
|
7 6PY -0.01139 0.00000 -0.01186 0.00000 0.19338
|
|
8 6PZ 0.00000 -0.01274 0.00000 -0.01830 0.00000
|
|
9 7PX -0.21027 0.00000 -0.10793 0.00000 0.20972
|
|
10 7PY 0.37433 0.00000 0.52273 0.00000 -0.70741
|
|
11 7PZ 0.00000 -0.18153 0.00000 -0.15355 0.00000
|
|
12 8PX 1.27277 0.00000 3.36388 0.00000 2.35039
|
|
13 8PY -2.73777 0.00000 -3.18157 0.00000 2.47391
|
|
14 8PZ 0.00000 -1.14818 0.00000 -1.04125 0.00000
|
|
15 9PX 0.36335 0.00000 0.34544 0.00000 0.57203
|
|
16 9PY -0.25889 0.00000 -0.12837 0.00000 -0.08492
|
|
17 9PZ 0.00000 -0.10975 0.00000 -0.15844 0.00000
|
|
18 10D 0 -0.02937 0.00000 -0.00509 0.00000 -0.04069
|
|
19 10D+1 0.00000 0.01913 0.00000 -0.00232 0.00000
|
|
20 10D-1 0.00000 -0.03731 0.00000 -0.02761 0.00000
|
|
21 10D+2 -0.00545 0.00000 0.01531 0.00000 -0.09139
|
|
22 10D-2 -0.02228 0.00000 0.08565 0.00000 0.06687
|
|
23 11D 0 0.15329 0.00000 -0.01885 0.00000 0.40466
|
|
24 11D+1 0.00000 -0.07883 0.00000 0.22583 0.00000
|
|
25 11D-1 0.00000 0.60512 0.00000 0.55239 0.00000
|
|
26 11D+2 0.10991 0.00000 0.13635 0.00000 -0.18575
|
|
27 11D-2 0.62975 0.00000 -0.41657 0.00000 -1.29232
|
|
28 12D 0 0.45225 0.00000 0.11858 0.00000 0.53574
|
|
29 12D+1 0.00000 -0.21687 0.00000 0.34321 0.00000
|
|
30 12D-1 0.00000 0.68738 0.00000 0.50648 0.00000
|
|
31 12D+2 -0.53013 0.00000 -0.51235 0.00000 -0.27451
|
|
32 12D-2 1.03549 0.00000 0.11921 0.00000 -0.95292
|
|
33 13F 0 0.00000 0.10901 0.00000 0.09397 0.00000
|
|
34 13F+1 0.00254 0.00000 -0.03886 0.00000 -0.04624
|
|
35 13F-1 -0.01459 0.00000 -0.00825 0.00000 0.02487
|
|
36 13F+2 0.00000 0.16176 0.00000 0.10203 0.00000
|
|
37 13F-2 0.00000 0.00615 0.00000 -0.00652 0.00000
|
|
38 13F+3 0.07185 0.00000 -0.09945 0.00000 -0.13250
|
|
39 13F-3 0.05722 0.00000 0.07317 0.00000 -0.00041
|
|
40 14F 0 0.00000 0.21048 0.00000 0.18716 0.00000
|
|
41 14F+1 -0.19855 0.00000 -0.41633 0.00000 -0.17378
|
|
42 14F-1 0.21223 0.00000 0.67206 0.00000 -0.78820
|
|
43 14F+2 0.00000 0.21473 0.00000 0.10625 0.00000
|
|
44 14F-2 0.00000 0.28940 0.00000 -0.46821 0.00000
|
|
45 14F+3 -0.43435 0.00000 -1.06122 0.00000 0.30160
|
|
46 14F-3 -0.19440 0.00000 -0.75415 0.00000 0.01659
|
|
47 15G 0 -0.05169 0.00000 -0.00263 0.00000 0.02881
|
|
48 15G+1 0.00000 0.05360 0.00000 0.03006 0.00000
|
|
49 15G-1 0.00000 -0.27252 0.00000 -0.19088 0.00000
|
|
50 15G+2 -0.01437 0.00000 0.07988 0.00000 -0.11610
|
|
51 15G-2 -0.02808 0.00000 0.16354 0.00000 0.08838
|
|
52 15G+3 0.00000 0.04960 0.00000 -0.08668 0.00000
|
|
53 15G-3 0.00000 -0.21065 0.00000 -0.20551 0.00000
|
|
54 15G+4 0.22060 0.00000 0.10702 0.00000 -0.11633
|
|
55 15G-4 -0.14896 0.00000 0.27540 0.00000 0.41371
|
|
56 2 O 1S -0.03470 0.00000 -0.04562 0.00000 0.01877
|
|
57 2S 0.14853 0.00000 0.19715 0.00000 -0.06527
|
|
58 3S 0.86324 0.00000 1.14799 0.00000 -0.44240
|
|
59 4S -1.59408 0.00000 -1.91036 0.00000 1.70961
|
|
60 5S -0.35678 0.00000 -0.66728 0.00000 0.76642
|
|
61 6PX -0.00680 0.00000 0.00749 0.00000 0.03172
|
|
62 6PY 0.02711 0.00000 0.03968 0.00000 -0.03050
|
|
63 6PZ 0.00000 0.00667 0.00000 0.00119 0.00000
|
|
64 7PX -0.07642 0.00000 0.19671 0.00000 0.29292
|
|
65 7PY 0.04500 0.00000 0.11569 0.00000 0.08612
|
|
66 7PZ 0.00000 -0.12202 0.00000 -0.11195 0.00000
|
|
67 8PX 0.18997 0.00000 -1.44114 0.00000 -1.22841
|
|
68 8PY -0.46614 0.00000 -0.64479 0.00000 0.60934
|
|
69 8PZ 0.00000 0.88286 0.00000 0.72497 0.00000
|
|
70 9PX 0.23658 0.00000 -0.71145 0.00000 -1.06273
|
|
71 9PY -0.10153 0.00000 -0.22674 0.00000 -0.00964
|
|
72 9PZ 0.00000 0.75144 0.00000 0.63274 0.00000
|
|
73 10D 0 -0.03746 0.00000 0.00761 0.00000 -0.00990
|
|
74 10D+1 0.00000 0.02953 0.00000 -0.03479 0.00000
|
|
75 10D-1 0.00000 0.00798 0.00000 0.00479 0.00000
|
|
76 10D+2 0.02386 0.00000 -0.00059 0.00000 0.01862
|
|
77 10D-2 0.00227 0.00000 0.00418 0.00000 0.00107
|
|
78 11D 0 0.95126 0.00000 -0.14346 0.00000 0.08426
|
|
79 11D+1 0.00000 -0.72482 0.00000 0.83467 0.00000
|
|
80 11D-1 0.00000 -0.79048 0.00000 -0.58361 0.00000
|
|
81 11D+2 -0.67054 0.00000 -0.09347 0.00000 -0.56539
|
|
82 11D-2 -0.20774 0.00000 0.55270 0.00000 0.49147
|
|
83 12D 0 -0.70448 0.00000 0.38747 0.00000 -0.27286
|
|
84 12D+1 0.00000 0.67055 0.00000 -0.88920 0.00000
|
|
85 12D-1 0.00000 1.53642 0.00000 1.24475 0.00000
|
|
86 12D+2 0.38169 0.00000 -0.20836 0.00000 0.85622
|
|
87 12D-2 0.36838 0.00000 -1.75969 0.00000 -1.75107
|
|
88 13F 0 0.00000 0.02861 0.00000 0.02388 0.00000
|
|
89 13F+1 0.00011 0.00000 -0.01718 0.00000 -0.01529
|
|
90 13F-1 0.02909 0.00000 -0.02436 0.00000 0.01246
|
|
91 13F+2 0.00000 0.03366 0.00000 0.02950 0.00000
|
|
92 13F-2 0.00000 -0.03545 0.00000 0.05415 0.00000
|
|
93 13F+3 0.01749 0.00000 -0.04043 0.00000 -0.05831
|
|
94 13F-3 0.00588 0.00000 0.05543 0.00000 -0.06044
|
|
95 14F 0 0.00000 -0.42522 0.00000 -0.36676 0.00000
|
|
96 14F+1 0.00376 0.00000 0.28436 0.00000 0.24067
|
|
97 14F-1 -0.31467 0.00000 0.38208 0.00000 -0.29218
|
|
98 14F+2 0.00000 -0.50318 0.00000 -0.45470 0.00000
|
|
99 14F-2 0.00000 0.45282 0.00000 -0.72402 0.00000
|
|
100 14F+3 -0.23555 0.00000 0.71583 0.00000 0.96444
|
|
101 14F-3 -0.08754 0.00000 -0.73895 0.00000 0.74894
|
|
102 15G 0 0.00505 0.00000 0.00006 0.00000 -0.01021
|
|
103 15G+1 0.00000 -0.00154 0.00000 0.00199 0.00000
|
|
104 15G-1 0.00000 -0.04538 0.00000 -0.03516 0.00000
|
|
105 15G+2 0.00208 0.00000 0.00045 0.00000 -0.01705
|
|
106 15G-2 -0.01081 0.00000 0.01691 0.00000 0.02206
|
|
107 15G+3 0.00000 -0.00258 0.00000 -0.00081 0.00000
|
|
108 15G-3 0.00000 -0.04012 0.00000 -0.03102 0.00000
|
|
109 15G+4 -0.00929 0.00000 -0.00435 0.00000 -0.00555
|
|
110 15G-4 -0.01900 0.00000 0.05721 0.00000 0.05590
|
|
111 3 H 1S 0.01312 0.00000 0.00339 0.00000 0.01527
|
|
112 2S 0.70436 0.00000 1.18502 0.00000 -0.50868
|
|
113 3S 2.89143 0.00000 2.62961 0.00000 1.19313
|
|
114 4S 0.26124 0.00000 0.14322 0.00000 0.45764
|
|
115 5PX -0.04824 0.00000 -0.03060 0.00000 0.04009
|
|
116 5PY -0.01462 0.00000 0.01221 0.00000 0.03817
|
|
117 5PZ 0.00000 -0.00525 0.00000 0.00877 0.00000
|
|
118 6PX 0.65875 0.00000 0.67760 0.00000 -0.45366
|
|
119 6PY 0.08785 0.00000 0.08310 0.00000 -0.56953
|
|
120 6PZ 0.00000 0.13162 0.00000 -0.10019 0.00000
|
|
121 7PX 0.82888 0.00000 0.74322 0.00000 -0.06012
|
|
122 7PY -0.11840 0.00000 -0.26217 0.00000 -1.18668
|
|
123 7PZ 0.00000 -0.13210 0.00000 0.21606 0.00000
|
|
124 8D 0 -0.01520 0.00000 -0.02240 0.00000 0.01123
|
|
125 8D+1 0.00000 -0.00741 0.00000 0.00218 0.00000
|
|
126 8D-1 0.00000 0.00164 0.00000 0.01260 0.00000
|
|
127 8D+2 0.01104 0.00000 -0.03488 0.00000 0.02503
|
|
128 8D-2 -0.02629 0.00000 -0.03693 0.00000 0.02131
|
|
129 9D 0 0.03848 0.00000 0.17644 0.00000 -0.08821
|
|
130 9D+1 0.00000 0.01613 0.00000 -0.03910 0.00000
|
|
131 9D-1 0.00000 -0.03358 0.00000 -0.22529 0.00000
|
|
132 9D+2 0.47257 0.00000 0.45439 0.00000 -0.76790
|
|
133 9D-2 0.19347 0.00000 0.19398 0.00000 -0.41337
|
|
134 10F 0 0.00000 -0.02022 0.00000 -0.01100 0.00000
|
|
135 10F+1 -0.03205 0.00000 0.01298 0.00000 0.01477
|
|
136 10F-1 -0.01473 0.00000 0.02474 0.00000 0.03316
|
|
137 10F+2 0.00000 -0.04602 0.00000 0.03222 0.00000
|
|
138 10F-2 0.00000 0.01607 0.00000 0.03264 0.00000
|
|
139 10F+3 0.06160 0.00000 -0.05058 0.00000 -0.09509
|
|
140 10F-3 -0.02749 0.00000 0.03338 0.00000 -0.01122
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 4.49651 4.62948 4.76557 4.98880 5.09741
|
|
1 1 C 1S 0.00000 0.00212 0.01102 0.06019 0.00000
|
|
2 2S 0.00000 0.23527 0.03128 -0.26485 0.00000
|
|
3 3S 0.00000 2.48211 0.73577 -0.68496 0.00000
|
|
4 4S 0.00000 -0.21814 -1.91458 -4.85356 0.00000
|
|
5 5S 0.00000 -0.19793 -0.20365 -0.61264 0.00000
|
|
6 6PX 0.00000 0.05231 -0.25019 0.03992 0.00000
|
|
7 6PY 0.00000 0.28596 -0.08956 0.44085 0.00000
|
|
8 6PZ -0.42975 0.00000 0.00000 0.00000 -0.09957
|
|
9 7PX 0.00000 -0.06345 0.36611 0.05835 0.00000
|
|
10 7PY 0.00000 -1.79654 -0.74232 0.95497 0.00000
|
|
11 7PZ 0.01312 0.00000 0.00000 0.00000 0.08932
|
|
12 8PX 0.00000 -0.93324 -1.35416 -1.09869 0.00000
|
|
13 8PY 0.00000 2.45861 0.44482 4.38849 0.00000
|
|
14 8PZ -2.34459 0.00000 0.00000 0.00000 -0.14133
|
|
15 9PX 0.00000 -0.37522 0.14000 -0.14989 0.00000
|
|
16 9PY 0.00000 0.46244 0.01965 0.17466 0.00000
|
|
17 9PZ 0.07136 0.00000 0.00000 0.00000 0.04317
|
|
18 10D 0 0.00000 -0.05888 0.02905 -0.18089 0.00000
|
|
19 10D+1 -0.03734 0.00000 0.00000 0.00000 -0.05103
|
|
20 10D-1 -0.09618 0.00000 0.00000 0.00000 0.03322
|
|
21 10D+2 0.00000 -0.06225 0.04324 -0.24179 0.00000
|
|
22 10D-2 0.00000 0.00079 -0.05491 -0.00281 0.00000
|
|
23 11D 0 0.00000 0.23839 0.36672 1.14069 0.00000
|
|
24 11D+1 -0.05904 0.00000 0.00000 0.00000 -0.01017
|
|
25 11D-1 2.09128 0.00000 0.00000 0.00000 0.16994
|
|
26 11D+2 0.00000 0.72279 -0.53392 1.85662 0.00000
|
|
27 11D-2 0.00000 0.11415 2.35314 0.62970 0.00000
|
|
28 12D 0 0.00000 0.44920 0.17272 0.25903 0.00000
|
|
29 12D+1 -0.06794 0.00000 0.00000 0.00000 -0.10604
|
|
30 12D-1 0.88631 0.00000 0.00000 0.00000 0.06682
|
|
31 12D+2 0.00000 1.62409 -0.08392 1.01779 0.00000
|
|
32 12D-2 0.00000 0.05923 0.87149 0.04510 0.00000
|
|
33 13F 0 -0.02845 0.00000 0.00000 0.00000 -0.05433
|
|
34 13F+1 0.00000 0.02119 0.00257 0.03215 0.00000
|
|
35 13F-1 0.00000 0.12201 0.02771 -0.16424 0.00000
|
|
36 13F+2 -0.06207 0.00000 0.00000 0.00000 0.04301
|
|
37 13F-2 0.01286 0.00000 0.00000 0.00000 0.02690
|
|
38 13F+3 0.00000 0.04962 -0.19482 -0.03917 0.00000
|
|
39 13F-3 0.00000 0.16917 0.05380 -0.14294 0.00000
|
|
40 14F 0 0.77520 0.00000 0.00000 0.00000 0.06649
|
|
41 14F+1 0.00000 0.04421 0.25104 0.12531 0.00000
|
|
42 14F-1 0.00000 -0.36251 -0.25889 -0.47546 0.00000
|
|
43 14F+2 1.15386 0.00000 0.00000 0.00000 0.19911
|
|
44 14F-2 -0.01315 0.00000 0.00000 0.00000 -0.00565
|
|
45 14F+3 0.00000 -0.36360 1.88537 0.29634 0.00000
|
|
46 14F-3 0.00000 -0.80620 -0.30807 -0.60970 0.00000
|
|
47 15G 0 0.00000 -0.08656 0.11914 -0.17255 0.00000
|
|
48 15G+1 -0.12045 0.00000 0.00000 0.00000 0.73094
|
|
49 15G-1 -0.16602 0.00000 0.00000 0.00000 0.30874
|
|
50 15G+2 0.00000 0.03554 -0.06513 -0.26001 0.00000
|
|
51 15G-2 0.00000 0.00227 0.00057 0.04332 0.00000
|
|
52 15G+3 0.03086 0.00000 0.00000 0.00000 -0.20361
|
|
53 15G-3 -0.23400 0.00000 0.00000 0.00000 -0.41680
|
|
54 15G+4 0.00000 -0.10763 0.06832 -0.46233 0.00000
|
|
55 15G-4 0.00000 -0.07622 -0.15553 -0.03664 0.00000
|
|
56 2 O 1S 0.00000 -0.00840 -0.00495 0.04122 0.00000
|
|
57 2S 0.00000 0.05106 0.02387 -0.20641 0.00000
|
|
58 3S 0.00000 0.14824 0.16627 -1.80967 0.00000
|
|
59 4S 0.00000 2.47996 0.22960 5.36787 0.00000
|
|
60 5S 0.00000 -0.30970 0.10341 3.34309 0.00000
|
|
61 6PX 0.00000 -0.00362 -0.07632 -0.02941 0.00000
|
|
62 6PY 0.00000 0.06357 0.01665 -0.08638 0.00000
|
|
63 6PZ -0.07541 0.00000 0.00000 0.00000 -0.00166
|
|
64 7PX 0.00000 -0.02782 -0.54578 -0.16388 0.00000
|
|
65 7PY 0.00000 0.67559 0.10674 -0.17513 0.00000
|
|
66 7PZ -0.57382 0.00000 0.00000 0.00000 -0.03585
|
|
67 8PX 0.00000 -0.01032 2.91053 0.72964 0.00000
|
|
68 8PY 0.00000 -0.51257 -0.20359 4.05671 0.00000
|
|
69 8PZ 2.76372 0.00000 0.00000 0.00000 0.26676
|
|
70 9PX 0.00000 0.33052 0.57184 0.25376 0.00000
|
|
71 9PY 0.00000 -0.99419 -0.06284 0.89631 0.00000
|
|
72 9PZ 0.75266 0.00000 0.00000 0.00000 0.00133
|
|
73 10D 0 0.00000 0.01730 -0.00398 0.02311 0.00000
|
|
74 10D+1 0.00244 0.00000 0.00000 0.00000 -0.00024
|
|
75 10D-1 -0.03349 0.00000 0.00000 0.00000 -0.00490
|
|
76 10D+2 0.00000 0.01882 -0.00143 0.04098 0.00000
|
|
77 10D-2 0.00000 0.00915 -0.03118 0.00060 0.00000
|
|
78 11D 0 0.00000 -0.60305 0.01237 -0.52473 0.00000
|
|
79 11D+1 -0.04680 0.00000 0.00000 0.00000 -0.00657
|
|
80 11D-1 0.50013 0.00000 0.00000 0.00000 0.15850
|
|
81 11D+2 0.00000 -0.80008 0.01612 -0.81856 0.00000
|
|
82 11D-2 0.00000 -0.32760 0.71584 0.00384 0.00000
|
|
83 12D 0 0.00000 1.27224 0.09134 -0.46488 0.00000
|
|
84 12D+1 0.04935 0.00000 0.00000 0.00000 0.05577
|
|
85 12D-1 1.99707 0.00000 0.00000 0.00000 0.06923
|
|
86 12D+2 0.00000 1.64413 0.39288 -0.99773 0.00000
|
|
87 12D-2 0.00000 0.39811 1.80727 0.67089 0.00000
|
|
88 13F 0 0.04863 0.00000 0.00000 0.00000 -0.00676
|
|
89 13F+1 0.00000 0.00348 0.01236 0.00480 0.00000
|
|
90 13F-1 0.00000 -0.06368 -0.00110 0.01037 0.00000
|
|
91 13F+2 0.06946 0.00000 0.00000 0.00000 0.01077
|
|
92 13F-2 -0.00312 0.00000 0.00000 0.00000 -0.00469
|
|
93 13F+3 0.00000 0.01143 0.06412 0.02129 0.00000
|
|
94 13F-3 0.00000 -0.05482 -0.02504 0.01756 0.00000
|
|
95 14F 0 -0.88224 0.00000 0.00000 0.00000 0.10848
|
|
96 14F+1 0.00000 -0.04312 -0.26215 -0.09823 0.00000
|
|
97 14F-1 0.00000 0.84507 0.07186 -0.58793 0.00000
|
|
98 14F+2 -1.22861 0.00000 0.00000 0.00000 -0.18549
|
|
99 14F-2 0.04548 0.00000 0.00000 0.00000 0.06720
|
|
100 14F+3 0.00000 -0.16136 -1.25829 -0.41909 0.00000
|
|
101 14F-3 0.00000 0.66795 0.45170 -0.81880 0.00000
|
|
102 15G 0 0.00000 -0.02022 -0.00507 -0.00933 0.00000
|
|
103 15G+1 -0.00047 0.00000 0.00000 0.00000 0.01372
|
|
104 15G-1 -0.03259 0.00000 0.00000 0.00000 -0.02029
|
|
105 15G+2 0.00000 -0.02598 -0.00912 -0.00999 0.00000
|
|
106 15G-2 0.00000 -0.00351 -0.01106 -0.00113 0.00000
|
|
107 15G+3 0.00447 0.00000 0.00000 0.00000 -0.00508
|
|
108 15G-3 -0.02583 0.00000 0.00000 0.00000 0.02098
|
|
109 15G+4 0.00000 -0.03675 0.00584 -0.00282 0.00000
|
|
110 15G-4 0.00000 -0.01003 -0.02059 -0.00307 0.00000
|
|
111 3 H 1S 0.00000 -0.02020 0.10051 0.08896 0.00000
|
|
112 2S 0.00000 0.21473 0.25420 -0.15009 0.00000
|
|
113 3S 0.00000 -1.33345 1.50610 -0.57897 0.00000
|
|
114 4S 0.00000 -0.15867 -0.06014 -0.04900 0.00000
|
|
115 5PX 0.00000 -0.00943 -0.12312 -0.02837 0.00000
|
|
116 5PY 0.00000 -0.03086 0.07984 0.03138 0.00000
|
|
117 5PZ 0.00059 0.00000 0.00000 0.00000 0.00511
|
|
118 6PX 0.00000 0.10419 0.56377 0.15221 0.00000
|
|
119 6PY 0.00000 0.26120 -1.00380 -0.15380 0.00000
|
|
120 6PZ -0.05577 0.00000 0.00000 0.00000 -0.05915
|
|
121 7PX 0.00000 -0.09119 0.18908 -0.00605 0.00000
|
|
122 7PY 0.00000 0.63234 -0.53768 0.24404 0.00000
|
|
123 7PZ -0.07892 0.00000 0.00000 0.00000 -0.07862
|
|
124 8D 0 0.00000 -0.00858 -0.01004 0.02414 0.00000
|
|
125 8D+1 0.04247 0.00000 0.00000 0.00000 -0.00270
|
|
126 8D-1 -0.02007 0.00000 0.00000 0.00000 -0.03837
|
|
127 8D+2 0.00000 -0.05380 -0.03781 -0.05313 0.00000
|
|
128 8D-2 0.00000 -0.02757 0.01846 0.02152 0.00000
|
|
129 9D 0 0.00000 0.00847 -0.10279 -0.10879 0.00000
|
|
130 9D+1 -0.11352 0.00000 0.00000 0.00000 0.02497
|
|
131 9D-1 0.15379 0.00000 0.00000 0.00000 0.19112
|
|
132 9D+2 0.00000 0.28799 -0.11512 0.21520 0.00000
|
|
133 9D-2 0.00000 0.18301 -0.65373 -0.12524 0.00000
|
|
134 10F 0 -0.01234 0.00000 0.00000 0.00000 -0.19412
|
|
135 10F+1 0.00000 -0.00698 -0.09576 0.01220 0.00000
|
|
136 10F-1 0.00000 -0.04064 0.09922 0.05032 0.00000
|
|
137 10F+2 0.07409 0.00000 0.00000 0.00000 -0.15906
|
|
138 10F-2 -0.09176 0.00000 0.00000 0.00000 0.03940
|
|
139 10F+3 0.00000 -0.07667 -0.04280 -0.06830 0.00000
|
|
140 10F-3 0.00000 -0.02109 0.01894 0.03222 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 5.12682 5.41548 5.62872 5.69386 5.76064
|
|
1 1 C 1S 0.00146 0.00319 0.00000 0.00000 0.00000
|
|
2 2S -0.01475 -0.05726 0.00000 0.00000 0.00000
|
|
3 3S -0.05929 -0.89263 0.00000 0.00000 0.00000
|
|
4 4S -0.57897 2.33150 0.00000 0.00000 0.00000
|
|
5 5S -0.23205 0.59270 0.00000 0.00000 0.00000
|
|
6 6PX -0.01141 -0.24790 0.00000 0.00000 0.00000
|
|
7 6PY -0.02939 0.06739 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.49742 -0.65905 0.33344
|
|
9 7PX 0.07091 0.51814 0.00000 0.00000 0.00000
|
|
10 7PY -0.00086 -0.25947 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.67451 0.90530 -0.38831
|
|
12 8PX 0.02285 -1.59393 0.00000 0.00000 0.00000
|
|
13 8PY 0.68423 0.86868 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.38961 -0.94723 -0.31326
|
|
15 9PX 0.17344 -0.06274 0.00000 0.00000 0.00000
|
|
16 9PY -0.06582 0.13151 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.07440 0.23915 -0.09737
|
|
18 10D 0 0.02017 -0.16167 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.26779 0.30142 -0.02133
|
|
20 10D-1 0.00000 0.00000 0.30017 -0.16629 -0.16585
|
|
21 10D+2 -0.07431 0.04700 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01597 -0.23678 0.00000 0.00000 0.00000
|
|
23 11D 0 0.04895 -0.16453 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.26264 0.29549 -0.16946
|
|
25 11D-1 0.00000 0.00000 -0.40905 -0.56912 0.21238
|
|
26 11D+2 -0.25387 0.24310 0.00000 0.00000 0.00000
|
|
27 11D-2 0.15679 -0.51670 0.00000 0.00000 0.00000
|
|
28 12D 0 0.07048 -0.52417 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.11973 0.50993 -0.06452
|
|
30 12D-1 0.00000 0.00000 0.24599 -0.54417 0.14766
|
|
31 12D+2 -0.36822 0.36200 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.09890 -0.92681 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.05786 0.12804 0.11639
|
|
34 13F+1 -0.07217 0.11579 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01593 -0.06599 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00765 0.16651 -0.29196
|
|
37 13F-2 0.00000 0.00000 -0.20471 -0.01346 -0.08646
|
|
38 13F+3 -0.03690 0.12847 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00162 -0.06913 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.23754 0.27502 0.15705
|
|
41 14F+1 0.00866 0.17422 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.11529 -0.04141 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.18222 -0.48821 0.32231
|
|
44 14F-2 0.00000 0.00000 0.22729 0.57893 0.65036
|
|
45 14F+3 0.64876 -0.47932 0.00000 0.00000 0.00000
|
|
46 14F-3 0.17220 0.59165 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.58041 0.40897 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.06156 -0.60293 0.18345
|
|
49 15G-1 0.00000 0.00000 -0.60974 0.44970 0.28698
|
|
50 15G+2 0.50463 -0.20096 0.00000 0.00000 0.00000
|
|
51 15G-2 0.47804 0.73775 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.25684 0.00586 0.74896
|
|
53 15G-3 0.00000 0.00000 -0.26067 -0.64783 -0.15733
|
|
54 15G+4 0.00985 0.01992 0.00000 0.00000 0.00000
|
|
55 15G-4 -0.11624 -0.17043 0.00000 0.00000 0.00000
|
|
56 2 O 1S 0.01340 0.00279 0.00000 0.00000 0.00000
|
|
57 2S -0.05757 -0.01925 0.00000 0.00000 0.00000
|
|
58 3S -0.32152 -0.12870 0.00000 0.00000 0.00000
|
|
59 4S 0.17525 -0.11361 0.00000 0.00000 0.00000
|
|
60 5S 0.46900 -0.03795 0.00000 0.00000 0.00000
|
|
61 6PX -0.00399 0.00278 0.00000 0.00000 0.00000
|
|
62 6PY -0.03610 0.00381 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.06158 0.02932 -0.03472
|
|
64 7PX -0.05054 0.07387 0.00000 0.00000 0.00000
|
|
65 7PY -0.16977 -0.04364 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.14046 0.11523 -0.07825
|
|
67 8PX 0.42892 -0.55891 0.00000 0.00000 0.00000
|
|
68 8PY 0.35708 -0.09704 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.14116 -0.43743 0.38916
|
|
70 9PX -0.09903 -0.20293 0.00000 0.00000 0.00000
|
|
71 9PY 0.23262 -0.01247 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 -0.02264 -0.28090 0.20046
|
|
73 10D 0 -0.00444 0.00095 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.00327 0.00197 -0.00012
|
|
75 10D-1 0.00000 0.00000 -0.04165 -0.01609 0.00539
|
|
76 10D+2 -0.00407 0.00259 0.00000 0.00000 0.00000
|
|
77 10D-2 -0.00281 0.00318 0.00000 0.00000 0.00000
|
|
78 11D 0 0.05677 -0.07193 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.03264 0.01175 0.19619
|
|
80 11D-1 0.00000 0.00000 0.49057 0.02443 -0.12715
|
|
81 11D+2 0.08642 0.02731 0.00000 0.00000 0.00000
|
|
82 11D-2 0.17210 -0.24260 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.24345 0.11331 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.12458 0.01620 0.39813
|
|
85 12D-1 0.00000 0.00000 -0.37257 -0.44640 0.41263
|
|
86 12D+2 -0.05946 0.02041 0.00000 0.00000 0.00000
|
|
87 12D-2 0.12441 -0.22839 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.00505 -0.01731 -0.00634
|
|
89 13F+1 -0.01050 -0.01439 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00941 -0.00327 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.01165 -0.00505 -0.00237
|
|
92 13F-2 0.00000 0.00000 -0.00771 0.00708 -0.04098
|
|
93 13F+3 0.00642 -0.01138 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.00858 0.00085 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.10428 0.30347 -0.00027
|
|
96 14F+1 0.16389 0.21655 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.13968 0.04295 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.25661 0.21357 -0.13901
|
|
99 14F-2 0.00000 0.00000 0.11643 0.01842 0.64833
|
|
100 14F+3 -0.13344 0.18339 0.00000 0.00000 0.00000
|
|
101 14F-3 0.17993 0.03448 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.01251 0.00715 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00647 -0.01602 0.00090
|
|
104 15G-1 0.00000 0.00000 -0.02278 -0.05980 -0.01663
|
|
105 15G+2 0.00848 -0.00643 0.00000 0.00000 0.00000
|
|
106 15G-2 -0.02592 -0.04129 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.01573 -0.00410 0.00867
|
|
108 15G-3 0.00000 0.00000 -0.04358 0.00162 0.00994
|
|
109 15G+4 0.00427 -0.00409 0.00000 0.00000 0.00000
|
|
110 15G-4 0.01292 -0.00757 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.01398 0.11462 0.00000 0.00000 0.00000
|
|
112 2S -0.16246 -1.30206 0.00000 0.00000 0.00000
|
|
113 3S 0.26113 -1.92433 0.00000 0.00000 0.00000
|
|
114 4S 0.10739 -0.10300 0.00000 0.00000 0.00000
|
|
115 5PX -0.00341 0.09472 0.00000 0.00000 0.00000
|
|
116 5PY 0.02130 -0.06755 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.06002 -0.15329 0.00059
|
|
118 6PX -0.15546 -0.44427 0.00000 0.00000 0.00000
|
|
119 6PY -0.39330 0.62142 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.01112 0.97885 0.21782
|
|
121 7PX -0.17653 -0.23843 0.00000 0.00000 0.00000
|
|
122 7PY -0.42513 0.34812 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.08409 0.66580 0.06453
|
|
124 8D 0 0.02886 -0.03678 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.11196 -0.05711 0.01461
|
|
126 8D-1 0.00000 0.00000 -0.01638 0.04338 0.12179
|
|
127 8D+2 0.02436 0.00134 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00479 0.06321 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.14885 0.09007 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00194 0.64749 0.13175
|
|
131 9D-1 0.00000 0.00000 -0.07006 -0.50212 -0.10530
|
|
132 9D+2 -0.38854 0.18948 0.00000 0.00000 0.00000
|
|
133 9D-2 -0.17786 0.03013 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 -0.38145 -0.18386 -0.03114
|
|
135 10F+1 -0.06819 -0.27106 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.22553 0.04159 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.16264 0.04120 0.25357
|
|
138 10F-2 0.00000 0.00000 0.02151 -0.13374 0.31353
|
|
139 10F+3 -0.07717 0.08713 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.05156 -0.02142 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 5.77869 5.90272 5.93099 6.01088 6.06925
|
|
1 1 C 1S -0.02053 0.00086 0.00000 -0.01776 0.00000
|
|
2 2S 0.05433 0.03026 0.00000 -0.01140 0.00000
|
|
3 3S 0.28655 0.24439 0.00000 -0.64024 0.00000
|
|
4 4S -0.05407 0.35353 0.00000 2.95100 0.00000
|
|
5 5S -0.13775 -0.15674 0.00000 0.54384 0.00000
|
|
6 6PX 0.81494 -0.01563 0.00000 0.57054 0.00000
|
|
7 6PY 0.12944 -0.10797 0.00000 -0.07568 0.00000
|
|
8 6PZ 0.00000 0.00000 0.07484 0.00000 -0.74075
|
|
9 7PX -1.41673 -0.08497 0.00000 -0.62219 0.00000
|
|
10 7PY 0.13150 -0.00135 0.00000 -0.08910 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.03038 0.00000 0.97442
|
|
12 8PX 2.51148 0.32185 0.00000 -0.37741 0.00000
|
|
13 8PY -2.37264 -0.36174 0.00000 -1.05489 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.32429 0.00000 0.52082
|
|
15 9PX -0.01892 0.03674 0.00000 -0.23473 0.00000
|
|
16 9PY -0.36027 0.11560 0.00000 0.05747 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00441 0.00000 0.27287
|
|
18 10D 0 0.08783 0.43543 0.00000 -0.46408 0.00000
|
|
19 10D+1 0.00000 0.00000 0.46759 0.00000 -0.44064
|
|
20 10D-1 0.00000 0.00000 0.28840 0.00000 -0.30890
|
|
21 10D+2 -0.10340 0.04039 0.00000 0.40805 0.00000
|
|
22 10D-2 -0.07096 -0.24222 0.00000 -0.02522 0.00000
|
|
23 11D 0 -0.20283 -0.17075 0.00000 -0.02813 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.62620 0.00000 0.01277
|
|
25 11D-1 0.00000 0.00000 0.47948 0.00000 0.14442
|
|
26 11D+2 -0.46323 0.12420 0.00000 -1.06793 0.00000
|
|
27 11D-2 -0.17154 0.08388 0.00000 -0.15239 0.00000
|
|
28 12D 0 0.03346 0.35153 0.00000 -0.35018 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.01554 0.00000 -0.40270
|
|
30 12D-1 0.00000 0.00000 0.63381 0.00000 -0.20465
|
|
31 12D+2 -0.97920 0.21166 0.00000 -0.30977 0.00000
|
|
32 12D-2 0.23789 -0.16613 0.00000 0.06672 0.00000
|
|
33 13F 0 0.00000 0.00000 0.23771 0.00000 0.58670
|
|
34 13F+1 0.02442 -0.02237 0.00000 -0.20536 0.00000
|
|
35 13F-1 -0.01771 0.10669 0.00000 0.33116 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.41206 0.00000 0.00967
|
|
37 13F-2 0.00000 0.00000 0.43223 0.00000 0.39740
|
|
38 13F+3 -0.02418 0.14204 0.00000 -0.40909 0.00000
|
|
39 13F-3 -0.25183 0.14687 0.00000 -0.10413 0.00000
|
|
40 14F 0 0.00000 0.00000 0.08960 0.00000 -0.81647
|
|
41 14F+1 -0.34370 -0.06905 0.00000 0.25641 0.00000
|
|
42 14F-1 0.44838 -0.53184 0.00000 -0.33364 0.00000
|
|
43 14F+2 0.00000 0.00000 0.81580 0.00000 -0.17494
|
|
44 14F-2 0.00000 0.00000 -0.54120 0.00000 -0.57543
|
|
45 14F+3 -0.44586 -0.50662 0.00000 0.75105 0.00000
|
|
46 14F-3 0.28483 -0.16165 0.00000 0.44918 0.00000
|
|
47 15G 0 0.05569 -0.60939 0.00000 -0.05229 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00861 0.00000 0.31857
|
|
49 15G-1 0.00000 0.00000 -0.51319 0.00000 -0.01593
|
|
50 15G+2 0.19279 -0.61424 0.00000 -0.14620 0.00000
|
|
51 15G-2 0.16968 0.25574 0.00000 0.17781 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.19753 0.00000 0.08789
|
|
53 15G-3 0.00000 0.00000 -0.21129 0.00000 0.42333
|
|
54 15G+4 0.22243 0.07582 0.00000 -0.02031 0.00000
|
|
55 15G-4 0.71855 0.20485 0.00000 -0.25803 0.00000
|
|
56 2 O 1S -0.00289 -0.02376 0.00000 -0.00871 0.00000
|
|
57 2S 0.00705 0.12378 0.00000 0.06734 0.00000
|
|
58 3S 0.18965 0.75742 0.00000 0.63454 0.00000
|
|
59 4S -1.71079 -0.12281 0.00000 -1.70944 0.00000
|
|
60 5S -1.08988 -0.42943 0.00000 -1.32192 0.00000
|
|
61 6PX -0.04521 -0.01810 0.00000 -0.00714 0.00000
|
|
62 6PY 0.00376 0.05409 0.00000 -0.00540 0.00000
|
|
63 6PZ 0.00000 0.00000 0.01487 0.00000 0.01043
|
|
64 7PX -0.05289 -0.00880 0.00000 0.01267 0.00000
|
|
65 7PY -0.13561 0.40488 0.00000 0.11376 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.05304 0.00000 0.04050
|
|
67 8PX -0.70340 -0.40962 0.00000 0.45597 0.00000
|
|
68 8PY -0.81192 -0.52138 0.00000 -1.31231 0.00000
|
|
69 8PZ 0.00000 0.00000 0.96732 0.00000 -0.59724
|
|
70 9PX -0.02031 -0.07262 0.00000 0.18496 0.00000
|
|
71 9PY -0.07395 -0.32463 0.00000 -0.38494 0.00000
|
|
72 9PZ 0.00000 0.00000 0.25664 0.00000 -0.27025
|
|
73 10D 0 -0.00025 0.00535 0.00000 -0.00566 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00370 0.00000 0.00296
|
|
75 10D-1 0.00000 0.00000 -0.02438 0.00000 0.00379
|
|
76 10D+2 -0.00525 0.00907 0.00000 -0.01225 0.00000
|
|
77 10D-2 0.05013 0.01373 0.00000 -0.01184 0.00000
|
|
78 11D 0 0.16597 -0.21803 0.00000 0.11475 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.01267 0.00000 0.04502
|
|
80 11D-1 0.00000 0.00000 0.45089 0.00000 -0.12289
|
|
81 11D+2 0.12965 -0.04724 0.00000 0.20747 0.00000
|
|
82 11D-2 -0.55662 -0.24246 0.00000 0.03891 0.00000
|
|
83 12D 0 -0.07784 -0.06967 0.00000 -0.07628 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.14597 0.00000 -0.07865
|
|
85 12D-1 0.00000 0.00000 0.40470 0.00000 -0.40467
|
|
86 12D+2 0.01930 0.38478 0.00000 0.33710 0.00000
|
|
87 12D-2 -0.08168 -0.07903 0.00000 0.27000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00905 0.00000 0.00739
|
|
89 13F+1 0.00287 -0.00199 0.00000 -0.00993 0.00000
|
|
90 13F-1 -0.00014 0.02705 0.00000 -0.00191 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00522 0.00000 -0.00073
|
|
92 13F-2 0.00000 0.00000 -0.00106 0.00000 -0.01901
|
|
93 13F+3 0.00850 0.00029 0.00000 -0.02393 0.00000
|
|
94 13F-3 0.00544 -0.02278 0.00000 -0.00016 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.13379 0.00000 0.11776
|
|
96 14F+1 -0.00912 0.04550 0.00000 0.06331 0.00000
|
|
97 14F-1 0.06911 -0.41300 0.00000 -0.15567 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.18988 0.00000 0.16244
|
|
99 14F-2 0.00000 0.00000 -0.06581 0.00000 0.03139
|
|
100 14F+3 -0.07405 0.00980 0.00000 0.01823 0.00000
|
|
101 14F-3 0.00977 0.19465 0.00000 0.15260 0.00000
|
|
102 15G 0 0.00691 -0.01441 0.00000 0.01917 0.00000
|
|
103 15G+1 0.00000 0.00000 0.01344 0.00000 0.02719
|
|
104 15G-1 0.00000 0.00000 -0.00340 0.00000 0.00810
|
|
105 15G+2 0.00770 -0.01196 0.00000 0.01360 0.00000
|
|
106 15G-2 0.03088 -0.01327 0.00000 -0.03679 0.00000
|
|
107 15G+3 0.00000 0.00000 0.03192 0.00000 0.04988
|
|
108 15G-3 0.00000 0.00000 -0.02571 0.00000 -0.03072
|
|
109 15G+4 -0.00381 0.00773 0.00000 -0.02101 0.00000
|
|
110 15G-4 0.08161 0.01432 0.00000 -0.02204 0.00000
|
|
111 3 H 1S -0.24545 -0.07357 0.00000 -0.08523 0.00000
|
|
112 2S 0.81435 0.14821 0.00000 -0.43614 0.00000
|
|
113 3S 1.69623 0.11027 0.00000 -0.60223 0.00000
|
|
114 4S 0.17531 0.05208 0.00000 -0.12653 0.00000
|
|
115 5PX 0.03062 0.03536 0.00000 -0.06214 0.00000
|
|
116 5PY 0.09215 -0.00842 0.00000 -0.11316 0.00000
|
|
117 5PZ 0.00000 0.00000 -0.08928 0.00000 -0.00884
|
|
118 6PX 0.01357 0.04727 0.00000 -0.35189 0.00000
|
|
119 6PY -0.11149 0.18656 0.00000 0.09674 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.17213 0.00000 -0.47338
|
|
121 7PX 0.38541 0.14585 0.00000 -0.32533 0.00000
|
|
122 7PY -0.48668 0.05778 0.00000 -0.21871 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.47752 0.00000 -0.56000
|
|
124 8D 0 -0.10591 -0.01905 0.00000 0.00826 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.12775 0.00000 -0.06408
|
|
126 8D-1 0.00000 0.00000 0.08565 0.00000 0.03238
|
|
127 8D+2 0.01422 0.02060 0.00000 -0.09520 0.00000
|
|
128 8D-2 -0.02317 -0.00789 0.00000 -0.11134 0.00000
|
|
129 9D 0 0.13677 0.07293 0.00000 0.09124 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.19099 0.00000 -0.41981
|
|
131 9D-1 0.00000 0.00000 0.22601 0.00000 0.22481
|
|
132 9D+2 -0.14883 0.13798 0.00000 -0.27060 0.00000
|
|
133 9D-2 0.14472 0.08306 0.00000 0.01845 0.00000
|
|
134 10F 0 0.00000 0.00000 0.03388 0.00000 0.24635
|
|
135 10F+1 -0.13943 0.21572 0.00000 0.16556 0.00000
|
|
136 10F-1 -0.00295 0.28850 0.00000 0.19872 0.00000
|
|
137 10F+2 0.00000 0.00000 -0.17345 0.00000 -0.03396
|
|
138 10F-2 0.00000 0.00000 0.42751 0.00000 0.05808
|
|
139 10F+3 -0.11385 0.20000 0.00000 -0.31188 0.00000
|
|
140 10F-3 0.28938 -0.00783 0.00000 -0.13788 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 6.18064 6.23525 6.25279 6.34274 6.38483
|
|
1 1 C 1S -0.00032 0.00000 0.01645 -0.00670 0.00000
|
|
2 2S 0.00602 0.00000 -0.01034 0.03174 0.00000
|
|
3 3S 0.08343 0.00000 -0.12257 -0.41623 0.00000
|
|
4 4S 0.05363 0.00000 -0.90857 2.70597 0.00000
|
|
5 5S 0.38733 0.00000 0.16279 0.37123 0.00000
|
|
6 6PX 0.19317 0.00000 0.01223 0.14403 0.00000
|
|
7 6PY 0.09425 0.00000 -0.21859 0.20585 0.00000
|
|
8 6PZ 0.00000 0.01635 0.00000 0.00000 -0.02770
|
|
9 7PX -0.19385 0.00000 -0.10272 -0.48827 0.00000
|
|
10 7PY -0.35453 0.00000 0.67595 0.06272 0.00000
|
|
11 7PZ 0.00000 0.00207 0.00000 0.00000 0.09750
|
|
12 8PX -1.05813 0.00000 -0.49186 0.18392 0.00000
|
|
13 8PY 1.11113 0.00000 0.76587 -2.14736 0.00000
|
|
14 8PZ 0.00000 -0.23047 0.00000 0.00000 -0.07574
|
|
15 9PX -0.35461 0.00000 -0.17699 -0.03724 0.00000
|
|
16 9PY 0.13179 0.00000 0.21935 -0.17062 0.00000
|
|
17 9PZ 0.00000 -0.02201 0.00000 0.00000 0.00556
|
|
18 10D 0 -0.03675 0.00000 0.05738 -0.13235 0.00000
|
|
19 10D+1 0.00000 -0.14000 0.00000 0.00000 0.10308
|
|
20 10D-1 0.00000 -0.03938 0.00000 0.00000 0.24245
|
|
21 10D+2 -0.00968 0.00000 -0.06377 0.11341 0.00000
|
|
22 10D-2 -0.00229 0.00000 0.36801 0.36345 0.00000
|
|
23 11D 0 -0.02373 0.00000 0.05184 -0.22845 0.00000
|
|
24 11D+1 0.00000 0.14753 0.00000 0.00000 -0.06302
|
|
25 11D-1 0.00000 0.05360 0.00000 0.00000 -0.37395
|
|
26 11D+2 0.24193 0.00000 0.80638 -0.17084 0.00000
|
|
27 11D-2 0.26355 0.00000 -0.52956 -0.81261 0.00000
|
|
28 12D 0 -0.16094 0.00000 0.02283 -0.27929 0.00000
|
|
29 12D+1 0.00000 0.08349 0.00000 0.00000 0.02006
|
|
30 12D-1 0.00000 0.04197 0.00000 0.00000 0.05374
|
|
31 12D+2 0.52148 0.00000 0.57729 -0.30996 0.00000
|
|
32 12D-2 0.00916 0.00000 -0.17585 0.11062 0.00000
|
|
33 13F 0 0.00000 -0.66013 0.00000 0.00000 -0.06436
|
|
34 13F+1 -0.97737 0.00000 -0.29998 0.12766 0.00000
|
|
35 13F-1 -0.35326 0.00000 0.52621 -0.78850 0.00000
|
|
36 13F+2 0.00000 0.40882 0.00000 0.00000 -0.19712
|
|
37 13F-2 0.00000 0.79899 0.00000 0.00000 -0.01364
|
|
38 13F+3 0.19441 0.00000 0.19306 -0.04694 0.00000
|
|
39 13F-3 0.08914 0.00000 0.04889 0.23999 0.00000
|
|
40 14F 0 0.00000 0.42918 0.00000 0.00000 0.06340
|
|
41 14F+1 0.70462 0.00000 0.42537 -0.09881 0.00000
|
|
42 14F-1 0.04342 0.00000 -0.52553 0.66895 0.00000
|
|
43 14F+2 0.00000 -0.25589 0.00000 0.00000 0.15177
|
|
44 14F-2 0.00000 -0.27422 0.00000 0.00000 0.32393
|
|
45 14F+3 0.11145 0.00000 -0.59802 -0.77650 0.00000
|
|
46 14F-3 -0.12918 0.00000 0.20142 0.51720 0.00000
|
|
47 15G 0 0.26087 0.00000 0.06705 -0.14263 0.00000
|
|
48 15G+1 0.00000 -0.06170 0.00000 0.00000 0.23519
|
|
49 15G-1 0.00000 -0.08227 0.00000 0.00000 -0.18764
|
|
50 15G+2 0.06375 0.00000 -0.57799 -0.29026 0.00000
|
|
51 15G-2 0.12889 0.00000 0.14664 -0.03347 0.00000
|
|
52 15G+3 0.00000 0.29277 0.00000 0.00000 0.01038
|
|
53 15G-3 0.00000 -0.11676 0.00000 0.00000 -0.48126
|
|
54 15G+4 -0.10689 0.00000 0.20897 0.56997 0.00000
|
|
55 15G-4 -0.08472 0.00000 -0.14708 -0.23412 0.00000
|
|
56 2 O 1S -0.00150 0.00000 0.01547 -0.00999 0.00000
|
|
57 2S -0.00743 0.00000 -0.06145 0.03094 0.00000
|
|
58 3S -0.12931 0.00000 -0.50490 0.32062 0.00000
|
|
59 4S 0.67832 0.00000 1.38228 -1.93806 0.00000
|
|
60 5S 0.34325 0.00000 0.84755 -1.23396 0.00000
|
|
61 6PX -0.02696 0.00000 0.01863 0.04100 0.00000
|
|
62 6PY 0.02752 0.00000 -0.04406 0.03317 0.00000
|
|
63 6PZ 0.00000 0.00254 0.00000 0.00000 0.05542
|
|
64 7PX -0.07975 0.00000 0.02738 0.10614 0.00000
|
|
65 7PY 0.02968 0.00000 -0.07828 -0.06412 0.00000
|
|
66 7PZ 0.00000 0.01185 0.00000 0.00000 0.09888
|
|
67 8PX 0.48592 0.00000 -0.36355 -0.71111 0.00000
|
|
68 8PY 0.22484 0.00000 1.05176 -1.07034 0.00000
|
|
69 8PZ 0.00000 0.10357 0.00000 0.00000 -0.02295
|
|
70 9PX 0.28194 0.00000 -0.00091 -0.05888 0.00000
|
|
71 9PY 0.02087 0.00000 0.16341 -0.20200 0.00000
|
|
72 9PZ 0.00000 0.05394 0.00000 0.00000 -0.04531
|
|
73 10D 0 0.00147 0.00000 -0.00367 -0.00685 0.00000
|
|
74 10D+1 0.00000 0.01249 0.00000 0.00000 0.00370
|
|
75 10D-1 0.00000 -0.00975 0.00000 0.00000 -0.02737
|
|
76 10D+2 0.01253 0.00000 -0.01299 0.01055 0.00000
|
|
77 10D-2 0.00216 0.00000 0.00558 -0.00706 0.00000
|
|
78 11D 0 -0.05792 0.00000 -0.13191 -0.12928 0.00000
|
|
79 11D+1 0.00000 0.16432 0.00000 0.00000 0.02061
|
|
80 11D-1 0.00000 0.04144 0.00000 0.00000 0.21641
|
|
81 11D+2 -0.06589 0.00000 -0.05636 0.19285 0.00000
|
|
82 11D-2 0.00808 0.00000 -0.01117 -0.02230 0.00000
|
|
83 12D 0 0.23013 0.00000 -0.30746 0.03430 0.00000
|
|
84 12D+1 0.00000 -0.11115 0.00000 0.00000 0.15487
|
|
85 12D-1 0.00000 0.06037 0.00000 0.00000 -0.24617
|
|
86 12D+2 0.01894 0.00000 -0.25407 0.07683 0.00000
|
|
87 12D-2 0.47061 0.00000 -0.20848 -0.52939 0.00000
|
|
88 13F 0 0.00000 -0.00700 0.00000 0.00000 -0.00349
|
|
89 13F+1 -0.00498 0.00000 -0.00075 0.00248 0.00000
|
|
90 13F-1 -0.00265 0.00000 0.00624 0.04446 0.00000
|
|
91 13F+2 0.00000 -0.00206 0.00000 0.00000 -0.00237
|
|
92 13F-2 0.00000 -0.03507 0.00000 0.00000 -0.00319
|
|
93 13F+3 0.00369 0.00000 0.01739 0.00774 0.00000
|
|
94 13F-3 0.00105 0.00000 -0.00535 -0.02217 0.00000
|
|
95 14F 0 0.00000 -0.02863 0.00000 0.00000 0.14775
|
|
96 14F+1 -0.07971 0.00000 -0.03659 0.04890 0.00000
|
|
97 14F-1 0.14427 0.00000 -0.24903 -0.30431 0.00000
|
|
98 14F+2 0.00000 0.03435 0.00000 0.00000 0.08245
|
|
99 14F-2 0.00000 0.19562 0.00000 0.00000 0.18572
|
|
100 14F+3 -0.20847 0.00000 0.00912 0.18971 0.00000
|
|
101 14F-3 -0.00339 0.00000 -0.03652 0.20808 0.00000
|
|
102 15G 0 -0.01292 0.00000 0.03288 -0.06112 0.00000
|
|
103 15G+1 0.00000 0.03252 0.00000 0.00000 0.01429
|
|
104 15G-1 0.00000 -0.02745 0.00000 0.00000 -0.04604
|
|
105 15G+2 -0.01717 0.00000 0.00998 -0.06246 0.00000
|
|
106 15G-2 -0.02940 0.00000 0.00883 0.01239 0.00000
|
|
107 15G+3 0.00000 0.09953 0.00000 0.00000 0.01307
|
|
108 15G-3 0.00000 -0.00279 0.00000 0.00000 0.00295
|
|
109 15G+4 0.01654 0.00000 -0.02254 0.06326 0.00000
|
|
110 15G-4 0.01506 0.00000 0.04654 0.02667 0.00000
|
|
111 3 H 1S 0.04196 0.00000 -0.04426 -0.20850 0.00000
|
|
112 2S -0.38945 0.00000 -0.65294 0.19506 0.00000
|
|
113 3S -0.94463 0.00000 -0.49495 -0.67044 0.00000
|
|
114 4S -0.23569 0.00000 -0.13740 0.07517 0.00000
|
|
115 5PX -0.02883 0.00000 -0.06566 0.13540 0.00000
|
|
116 5PY 0.10146 0.00000 -0.01453 -0.19811 0.00000
|
|
117 5PZ 0.00000 -0.00109 0.00000 0.00000 -0.00064
|
|
118 6PX -0.09308 0.00000 0.01449 -0.12949 0.00000
|
|
119 6PY -0.06814 0.00000 0.56778 0.92007 0.00000
|
|
120 6PZ 0.00000 0.10105 0.00000 0.00000 0.15957
|
|
121 7PX -0.05972 0.00000 0.21426 -0.04724 0.00000
|
|
122 7PY 0.40251 0.00000 0.33438 0.45941 0.00000
|
|
123 7PZ 0.00000 0.13443 0.00000 0.00000 0.07718
|
|
124 8D 0 0.05919 0.00000 0.07699 -0.04195 0.00000
|
|
125 8D+1 0.00000 -0.02306 0.00000 0.00000 0.01316
|
|
126 8D-1 0.00000 -0.01347 0.00000 0.00000 0.05448
|
|
127 8D+2 0.08406 0.00000 -0.06931 -0.07838 0.00000
|
|
128 8D-2 0.06007 0.00000 0.08555 -0.04328 0.00000
|
|
129 9D 0 0.09705 0.00000 0.10013 0.12412 0.00000
|
|
130 9D+1 0.00000 0.01535 0.00000 0.00000 0.15593
|
|
131 9D-1 0.00000 -0.21597 0.00000 0.00000 -0.03334
|
|
132 9D+2 0.06998 0.00000 0.44397 0.37967 0.00000
|
|
133 9D-2 -0.11943 0.00000 0.09099 0.56220 0.00000
|
|
134 10F 0 0.00000 -0.00077 0.00000 0.00000 0.68515
|
|
135 10F+1 0.17177 0.00000 -0.11482 -0.04149 0.00000
|
|
136 10F-1 0.05353 0.00000 -0.60352 -0.18825 0.00000
|
|
137 10F+2 0.00000 -0.06134 0.00000 0.00000 0.32272
|
|
138 10F-2 0.00000 0.00200 0.00000 0.00000 -0.48189
|
|
139 10F+3 0.17741 0.00000 0.03307 -0.02643 0.00000
|
|
140 10F-3 -0.09987 0.00000 0.15657 0.18695 0.00000
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 6.40681 6.50411 6.52094 6.61497 6.78020
|
|
1 1 C 1S -0.00603 0.00000 0.00549 0.03363 -0.03139
|
|
2 2S 0.06503 0.00000 -0.00032 -0.09861 0.09140
|
|
3 3S -0.15205 0.00000 -0.87404 -0.46690 -0.42621
|
|
4 4S 1.67167 0.00000 2.96728 -1.66776 5.87281
|
|
5 5S 0.19708 0.00000 0.51285 -0.30747 0.55550
|
|
6 6PX 0.07972 0.00000 -0.05193 -0.23366 0.25552
|
|
7 6PY 0.10343 0.00000 0.04560 0.38764 0.06576
|
|
8 6PZ 0.00000 0.02308 0.00000 0.00000 0.00000
|
|
9 7PX -0.33680 0.00000 0.05776 0.95986 -0.60914
|
|
10 7PY -0.10286 0.00000 0.14352 -1.10210 -0.58825
|
|
11 7PZ 0.00000 0.03733 0.00000 0.00000 0.00000
|
|
12 8PX -0.64511 0.00000 -1.45470 1.08074 -1.38970
|
|
13 8PY 0.78775 0.00000 -0.60626 -1.69128 -0.06405
|
|
14 8PZ 0.00000 -1.00008 0.00000 0.00000 0.00000
|
|
15 9PX -0.01457 0.00000 0.00169 0.30480 -0.09994
|
|
16 9PY 0.06172 0.00000 0.00011 -0.10879 -0.01999
|
|
17 9PZ 0.00000 -0.04321 0.00000 0.00000 0.00000
|
|
18 10D 0 0.04676 0.00000 0.84572 0.06814 0.23549
|
|
19 10D+1 0.00000 -0.40022 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.88387 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.08784 0.00000 -0.39055 0.22285 0.45320
|
|
22 10D-2 0.71283 0.00000 -0.32623 -0.06746 0.20644
|
|
23 11D 0 -0.45060 0.00000 -1.22716 0.29968 -1.05234
|
|
24 11D+1 0.00000 0.42776 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.10663 0.00000 0.00000 0.00000
|
|
26 11D+2 0.30306 0.00000 0.30682 -0.47493 -1.36407
|
|
27 11D-2 -1.42358 0.00000 -0.27616 0.92932 -0.83252
|
|
28 12D 0 -0.22347 0.00000 -0.21876 0.00882 -0.33355
|
|
29 12D+1 0.00000 -0.08493 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.40106 0.00000 0.00000 0.00000
|
|
31 12D+2 0.08922 0.00000 -0.30390 -0.30611 -0.44604
|
|
32 12D-2 -0.59438 0.00000 -0.21510 -0.02983 -0.24113
|
|
33 13F 0 0.00000 -0.37677 0.00000 0.00000 0.00000
|
|
34 13F+1 0.26410 0.00000 -0.15306 -0.17527 0.20889
|
|
35 13F-1 0.07429 0.00000 -0.11491 -0.07250 -0.21925
|
|
36 13F+2 0.00000 -0.60055 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.01861 0.00000 0.00000 0.00000
|
|
38 13F+3 0.15856 0.00000 -0.48407 -0.02749 0.00026
|
|
39 13F-3 -0.28208 0.00000 -0.01785 -1.02169 0.05317
|
|
40 14F 0 0.00000 0.63459 0.00000 0.00000 0.00000
|
|
41 14F+1 0.07649 0.00000 0.38210 0.07291 0.13519
|
|
42 14F-1 -0.24238 0.00000 0.20803 0.08454 -0.09537
|
|
43 14F+2 0.00000 0.91476 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.11844 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.32961 0.00000 0.36182 -0.01985 1.14906
|
|
46 14F-3 0.84399 0.00000 0.64546 0.80945 0.08015
|
|
47 15G 0 0.19354 0.00000 0.28549 -0.26035 0.08680
|
|
48 15G+1 0.00000 -0.10000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.27935 0.00000 0.00000 0.00000
|
|
50 15G+2 0.11503 0.00000 0.01611 -0.19472 -0.15777
|
|
51 15G-2 0.39246 0.00000 0.10825 -0.19163 0.17067
|
|
52 15G+3 0.00000 -0.40493 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.29253 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.09316 0.00000 -0.13892 0.21793 -1.02511
|
|
55 15G-4 -0.37285 0.00000 -0.46927 -0.18376 0.11331
|
|
56 2 O 1S 0.00073 0.00000 -0.00249 -0.02852 -0.04440
|
|
57 2S -0.01094 0.00000 0.01226 0.08439 0.22693
|
|
58 3S -0.09229 0.00000 0.17626 0.51012 1.74692
|
|
59 4S -0.24494 0.00000 -1.31482 -1.39317 -2.77220
|
|
60 5S 0.11191 0.00000 -0.66808 -0.38801 -1.94597
|
|
61 6PX 0.06369 0.00000 -0.00240 0.01816 -0.01714
|
|
62 6PY 0.00959 0.00000 -0.00228 0.11401 0.09633
|
|
63 6PZ 0.00000 -0.04813 0.00000 0.00000 0.00000
|
|
64 7PX 0.09277 0.00000 0.09148 0.01288 -0.07045
|
|
65 7PY -0.04054 0.00000 -0.05766 0.09415 0.59927
|
|
66 7PZ 0.00000 -0.01764 0.00000 0.00000 0.00000
|
|
67 8PX -0.60730 0.00000 0.21911 0.17239 0.60714
|
|
68 8PY -0.11704 0.00000 -0.65574 -0.72696 -2.52270
|
|
69 8PZ 0.00000 1.17446 0.00000 0.00000 0.00000
|
|
70 9PX -0.24884 0.00000 0.02196 -0.17352 0.09097
|
|
71 9PY 0.03319 0.00000 -0.08398 -0.10828 -0.59018
|
|
72 9PZ 0.00000 0.34874 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00540 0.00000 -0.00029 0.02507 0.02229
|
|
74 10D+1 0.00000 -0.00416 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.04547 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00829 0.00000 -0.00211 0.04221 0.03177
|
|
77 10D-2 -0.00066 0.00000 -0.03997 -0.01375 0.01757
|
|
78 11D 0 0.03151 0.00000 0.08700 -0.17229 0.15608
|
|
79 11D+1 0.00000 -0.11252 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.13343 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.05242 0.00000 0.03516 -0.15291 -0.00146
|
|
82 11D-2 0.07639 0.00000 0.02894 0.17682 0.04510
|
|
83 12D 0 -0.04268 0.00000 0.05804 -0.00337 0.47175
|
|
84 12D+1 0.00000 -0.10923 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.74389 0.00000 0.00000 0.00000
|
|
86 12D+2 0.19078 0.00000 -0.01989 0.40816 0.73668
|
|
87 12D-2 -0.51363 0.00000 0.04383 0.04106 0.33267
|
|
88 13F 0 0.00000 -0.03986 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00184 0.00000 -0.01652 -0.00401 0.00216
|
|
90 13F-1 -0.01345 0.00000 -0.00183 0.02332 -0.01555
|
|
91 13F+2 0.00000 -0.05210 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.02035 0.00000 0.00000 0.00000
|
|
93 13F+3 0.02813 0.00000 -0.04603 -0.00365 0.00788
|
|
94 13F-3 0.01290 0.00000 0.01390 0.02113 0.02969
|
|
95 14F 0 0.00000 0.03509 0.00000 0.00000 0.00000
|
|
96 14F+1 0.09490 0.00000 0.08247 -0.07282 0.01098
|
|
97 14F-1 0.07060 0.00000 0.10163 -0.16396 0.20760
|
|
98 14F+2 0.00000 0.01962 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.25617 0.00000 0.00000 0.00000
|
|
100 14F+3 0.04253 0.00000 0.25635 -0.06510 -0.11063
|
|
101 14F-3 0.10642 0.00000 -0.13526 0.15495 -0.05921
|
|
102 15G 0 0.02570 0.00000 -0.00033 0.00564 -0.00564
|
|
103 15G+1 0.00000 -0.00481 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.15643 0.00000 0.00000 0.00000
|
|
105 15G+2 0.02278 0.00000 -0.01155 0.00014 -0.02443
|
|
106 15G-2 -0.01376 0.00000 -0.06784 0.00484 0.00128
|
|
107 15G+3 0.00000 -0.01733 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.13010 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.01491 0.00000 -0.00154 -0.04408 -0.05482
|
|
110 15G-4 0.09104 0.00000 -0.11597 -0.04741 0.04418
|
|
111 3 H 1S -0.05417 0.00000 0.00019 0.45234 -0.13114
|
|
112 2S -1.38481 0.00000 -1.12386 -0.58719 -0.80770
|
|
113 3S -1.24886 0.00000 -1.20930 3.67014 -2.51934
|
|
114 4S 0.04633 0.00000 -0.02161 -0.05994 0.07370
|
|
115 5PX 0.07686 0.00000 -0.00616 -0.43240 0.29995
|
|
116 5PY -0.05703 0.00000 -0.09464 0.26584 -0.11036
|
|
117 5PZ 0.00000 -0.03174 0.00000 0.00000 0.00000
|
|
118 6PX -0.72013 0.00000 -0.45891 1.35452 -1.58024
|
|
119 6PY 0.66399 0.00000 0.62734 -0.60699 -0.11591
|
|
120 6PZ 0.00000 0.10470 0.00000 0.00000 0.00000
|
|
121 7PX -0.18451 0.00000 -0.32216 1.27308 -1.12072
|
|
122 7PY 0.08233 0.00000 0.20276 -0.88251 -0.04177
|
|
123 7PZ 0.00000 -0.02283 0.00000 0.00000 0.00000
|
|
124 8D 0 0.07706 0.00000 0.10168 0.02425 0.09148
|
|
125 8D+1 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.02253 0.00000 0.00000 0.00000
|
|
127 8D+2 -0.08464 0.00000 -0.15795 -0.05064 0.15854
|
|
128 8D-2 0.20872 0.00000 0.08037 0.09709 0.09298
|
|
129 9D 0 -0.01990 0.00000 0.03319 -0.61154 0.21103
|
|
130 9D+1 0.00000 0.13418 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.08393 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00121 0.00000 0.19828 0.47934 -1.07058
|
|
133 9D-2 0.14707 0.00000 0.18512 -0.67451 -0.02202
|
|
134 10F 0 0.00000 -0.05650 0.00000 0.00000 0.00000
|
|
135 10F+1 0.49160 0.00000 0.09555 -0.27181 0.02663
|
|
136 10F-1 0.24163 0.00000 -0.09266 -0.02945 -0.35907
|
|
137 10F+2 0.00000 0.08300 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.06164 0.00000 0.00000 0.00000
|
|
139 10F+3 0.26069 0.00000 -0.14218 0.05957 -0.22646
|
|
140 10F-3 0.34710 0.00000 0.28188 -0.22302 0.11581
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 6.82187 7.40624 7.53733 7.54949 7.72855
|
|
1 1 C 1S 0.00000 -0.03159 -0.08827 0.00000 0.00000
|
|
2 2S 0.00000 0.05790 0.15437 0.00000 0.00000
|
|
3 3S 0.00000 0.34554 1.77860 0.00000 0.00000
|
|
4 4S 0.00000 0.25979 -0.44542 0.00000 0.00000
|
|
5 5S 0.00000 -0.21508 -0.02989 0.00000 0.00000
|
|
6 6PX 0.00000 -0.50997 -0.33002 0.00000 0.00000
|
|
7 6PY 0.00000 0.02333 0.25649 0.00000 0.00000
|
|
8 6PZ 0.31704 0.00000 0.00000 0.05061 0.07142
|
|
9 7PX 0.00000 0.65090 0.26628 0.00000 0.00000
|
|
10 7PY 0.00000 -0.00297 -1.09376 0.00000 0.00000
|
|
11 7PZ -0.42690 0.00000 0.00000 -0.07188 -0.04986
|
|
12 8PX 0.00000 2.62998 0.72003 0.00000 0.00000
|
|
13 8PY 0.00000 -1.56533 1.25609 0.00000 0.00000
|
|
14 8PZ -0.88247 0.00000 0.00000 -0.26906 -0.62635
|
|
15 9PX 0.00000 0.30134 -0.08988 0.00000 0.00000
|
|
16 9PY 0.00000 -0.17290 0.04773 0.00000 0.00000
|
|
17 9PZ -0.00345 0.00000 0.00000 0.04094 0.13505
|
|
18 10D 0 0.00000 -0.30125 -0.54354 0.00000 0.00000
|
|
19 10D+1 -1.12940 0.00000 0.00000 0.03830 -0.12113
|
|
20 10D-1 0.50784 0.00000 0.00000 -0.08226 -0.40471
|
|
21 10D+2 0.00000 0.45184 -0.53020 0.00000 0.00000
|
|
22 10D-2 0.00000 0.37909 -0.06956 0.00000 0.00000
|
|
23 11D 0 0.00000 0.19622 0.28449 0.00000 0.00000
|
|
24 11D+1 1.60877 0.00000 0.00000 -0.26004 -0.25522
|
|
25 11D-1 -0.73344 0.00000 0.00000 0.35632 1.55079
|
|
26 11D+2 0.00000 -1.33055 0.24870 0.00000 0.00000
|
|
27 11D-2 0.00000 -1.71706 -0.65351 0.00000 0.00000
|
|
28 12D 0 0.00000 0.03010 0.15998 0.00000 0.00000
|
|
29 12D+1 0.15593 0.00000 0.00000 -0.08287 -0.17330
|
|
30 12D-1 -0.17592 0.00000 0.00000 0.19404 0.36558
|
|
31 12D+2 0.00000 -0.77800 0.36081 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.27350 -0.25616 0.00000 0.00000
|
|
33 13F 0 0.15667 0.00000 0.00000 0.00015 -0.06613
|
|
34 13F+1 0.00000 -0.25563 0.12850 0.00000 0.00000
|
|
35 13F-1 0.00000 0.05325 -0.05193 0.00000 0.00000
|
|
36 13F+2 0.05091 0.00000 0.00000 0.46200 0.36580
|
|
37 13F-2 -0.00501 0.00000 0.00000 0.04996 -0.42081
|
|
38 13F+3 0.00000 -0.29728 -0.17957 0.00000 0.00000
|
|
39 13F-3 0.00000 0.25887 0.15221 0.00000 0.00000
|
|
40 14F 0 0.49544 0.00000 0.00000 0.11794 0.35529
|
|
41 14F+1 0.00000 -0.45313 -0.04709 0.00000 0.00000
|
|
42 14F-1 0.00000 0.14185 -0.42190 0.00000 0.00000
|
|
43 14F+2 -0.26439 0.00000 0.00000 0.50728 0.29836
|
|
44 14F-2 0.54487 0.00000 0.00000 -0.07921 0.10976
|
|
45 14F+3 0.00000 -0.20133 -0.39664 0.00000 0.00000
|
|
46 14F-3 0.00000 0.05643 -0.70801 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.25763 0.13718 0.00000 0.00000
|
|
48 15G+1 -0.48528 0.00000 0.00000 0.14114 0.08288
|
|
49 15G-1 0.22765 0.00000 0.00000 0.01101 -0.46077
|
|
50 15G+2 0.00000 0.18814 -0.26259 0.00000 0.00000
|
|
51 15G-2 0.00000 0.03097 0.37284 0.00000 0.00000
|
|
52 15G+3 -0.18137 0.00000 0.00000 -0.74243 0.34681
|
|
53 15G-3 -0.48956 0.00000 0.00000 0.07427 -0.26587
|
|
54 15G+4 0.00000 -0.43610 -0.10488 0.00000 0.00000
|
|
55 15G-4 0.00000 0.47216 0.59153 0.00000 0.00000
|
|
56 2 O 1S 0.00000 -0.00289 -0.01738 0.00000 0.00000
|
|
57 2S 0.00000 0.04811 0.10736 0.00000 0.00000
|
|
58 3S 0.00000 0.54096 0.75702 0.00000 0.00000
|
|
59 4S 0.00000 -1.55980 0.43795 0.00000 0.00000
|
|
60 5S 0.00000 -1.15565 -0.22771 0.00000 0.00000
|
|
61 6PX 0.00000 0.04466 -0.07270 0.00000 0.00000
|
|
62 6PY 0.00000 -0.04676 0.01767 0.00000 0.00000
|
|
63 6PZ 0.02018 0.00000 0.00000 -0.00306 0.01772
|
|
64 7PX 0.00000 0.23171 0.10044 0.00000 0.00000
|
|
65 7PY 0.00000 0.14304 0.51872 0.00000 0.00000
|
|
66 7PZ -0.02005 0.00000 0.00000 -0.10256 -0.14473
|
|
67 8PX 0.00000 -1.65712 -0.96039 0.00000 0.00000
|
|
68 8PY 0.00000 -1.14420 -0.77579 0.00000 0.00000
|
|
69 8PZ 0.08051 0.00000 0.00000 0.63005 1.28409
|
|
70 9PX 0.00000 -0.51136 -0.15913 0.00000 0.00000
|
|
71 9PY 0.00000 -0.27700 -0.25898 0.00000 0.00000
|
|
72 9PZ -0.00318 0.00000 0.00000 0.11212 0.19509
|
|
73 10D 0 0.00000 -0.00794 0.02542 0.00000 0.00000
|
|
74 10D+1 -0.00245 0.00000 0.00000 -0.01384 0.00057
|
|
75 10D-1 0.00628 0.00000 0.00000 0.02013 0.00414
|
|
76 10D+2 0.00000 -0.00851 0.04661 0.00000 0.00000
|
|
77 10D-2 0.00000 -0.02355 0.01107 0.00000 0.00000
|
|
78 11D 0 0.00000 0.12399 0.07820 0.00000 0.00000
|
|
79 11D+1 -0.06367 0.00000 0.00000 -0.14389 0.04075
|
|
80 11D-1 0.09575 0.00000 0.00000 0.15791 0.45824
|
|
81 11D+2 0.00000 0.11729 0.14483 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.45978 -0.46839 0.00000 0.00000
|
|
83 12D 0 0.00000 0.04699 0.37845 0.00000 0.00000
|
|
84 12D+1 -0.03633 0.00000 0.00000 -0.03555 0.12525
|
|
85 12D-1 0.01643 0.00000 0.00000 0.39393 0.81587
|
|
86 12D+2 0.00000 0.25673 0.60487 0.00000 0.00000
|
|
87 12D-2 0.00000 -1.25651 -0.51427 0.00000 0.00000
|
|
88 13F 0 0.01062 0.00000 0.00000 0.02711 0.02062
|
|
89 13F+1 0.00000 -0.01038 -0.01664 0.00000 0.00000
|
|
90 13F-1 0.00000 -0.01048 -0.05105 0.00000 0.00000
|
|
91 13F+2 0.02898 0.00000 0.00000 0.02619 0.03957
|
|
92 13F-2 0.01731 0.00000 0.00000 0.04878 -0.00813
|
|
93 13F+3 0.00000 -0.04876 -0.05510 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00883 -0.07164 0.00000 0.00000
|
|
95 14F 0 -0.05565 0.00000 0.00000 -0.13024 -0.36889
|
|
96 14F+1 0.00000 0.22142 0.11418 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.00468 0.29322 0.00000 0.00000
|
|
98 14F+2 -0.10473 0.00000 0.00000 -0.23040 -0.41217
|
|
99 14F-2 -0.17487 0.00000 0.00000 -0.20227 0.12970
|
|
100 14F+3 0.00000 0.77823 0.39886 0.00000 0.00000
|
|
101 14F-3 0.00000 0.04566 0.38125 0.00000 0.00000
|
|
102 15G 0 0.00000 -0.03690 0.04563 0.00000 0.00000
|
|
103 15G+1 -0.02342 0.00000 0.00000 -0.00116 -0.00909
|
|
104 15G-1 0.03077 0.00000 0.00000 0.00766 0.00927
|
|
105 15G+2 0.00000 -0.01080 0.03466 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.02757 -0.01969 0.00000 0.00000
|
|
107 15G+3 -0.01433 0.00000 0.00000 -0.08427 -0.00408
|
|
108 15G-3 0.08218 0.00000 0.00000 0.07637 -0.03604
|
|
109 15G+4 0.00000 -0.00442 0.09199 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.02638 -0.01375 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.13502 0.23418 0.00000 0.00000
|
|
112 2S 0.00000 -0.02728 -0.06981 0.00000 0.00000
|
|
113 3S 0.00000 1.93765 -0.20332 0.00000 0.00000
|
|
114 4S 0.00000 0.07744 -0.17081 0.00000 0.00000
|
|
115 5PX 0.00000 -0.32154 -0.20130 0.00000 0.00000
|
|
116 5PY 0.00000 0.00229 0.34405 0.00000 0.00000
|
|
117 5PZ 0.02967 0.00000 0.00000 -0.32321 -1.05712
|
|
118 6PX 0.00000 0.08579 0.08296 0.00000 0.00000
|
|
119 6PY 0.00000 -0.47487 -0.41226 0.00000 0.00000
|
|
120 6PZ 0.94675 0.00000 0.00000 0.17201 0.83061
|
|
121 7PX 0.00000 0.03033 -0.36060 0.00000 0.00000
|
|
122 7PY 0.00000 -0.97106 0.18001 0.00000 0.00000
|
|
123 7PZ 0.76182 0.00000 0.00000 -0.31204 -0.77145
|
|
124 8D 0 0.00000 -0.04984 -0.03597 0.00000 0.00000
|
|
125 8D+1 -0.14786 0.00000 0.00000 0.00005 0.26431
|
|
126 8D-1 0.07253 0.00000 0.00000 -0.04893 -0.01436
|
|
127 8D+2 0.00000 0.05307 0.03492 0.00000 0.00000
|
|
128 8D-2 0.00000 0.11908 0.02568 0.00000 0.00000
|
|
129 9D 0 0.00000 -0.21108 0.42294 0.00000 0.00000
|
|
130 9D+1 0.94566 0.00000 0.00000 0.07374 -0.67328
|
|
131 9D-1 -0.65723 0.00000 0.00000 0.53689 0.16387
|
|
132 9D+2 0.00000 -0.82275 -0.22169 0.00000 0.00000
|
|
133 9D-2 0.00000 -0.15282 -0.03788 0.00000 0.00000
|
|
134 10F 0 -0.04281 0.00000 0.00000 0.09562 0.42227
|
|
135 10F+1 0.00000 -0.24923 0.65312 0.00000 0.00000
|
|
136 10F-1 0.00000 0.27163 -0.40539 0.00000 0.00000
|
|
137 10F+2 -0.03508 0.00000 0.00000 0.91050 -0.52587
|
|
138 10F-2 -0.06276 0.00000 0.00000 0.52696 0.27895
|
|
139 10F+3 0.00000 -0.16206 -0.16154 0.00000 0.00000
|
|
140 10F-3 0.00000 0.70713 -0.04210 0.00000 0.00000
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 7.75400 7.83656 7.88922 8.06796 8.23412
|
|
1 1 C 1S -0.01152 -0.02405 0.00000 -0.04033 -0.11657
|
|
2 2S 0.02757 0.01409 0.00000 0.09024 0.02115
|
|
3 3S 1.17155 -0.03430 0.00000 0.32812 -1.45156
|
|
4 4S -2.80236 2.02221 0.00000 3.77035 10.11134
|
|
5 5S -0.73329 0.29922 0.00000 1.26629 1.25729
|
|
6 6PX 0.08770 -0.02000 0.00000 0.34403 -0.00487
|
|
7 6PY -0.24177 0.12284 0.00000 0.25694 1.26609
|
|
8 6PZ 0.00000 0.00000 0.56529 0.00000 0.00000
|
|
9 7PX 0.13745 0.24192 0.00000 -1.08875 0.40328
|
|
10 7PY -0.40983 -0.77106 0.00000 -0.51552 -3.86644
|
|
11 7PZ 0.00000 0.00000 -1.05778 0.00000 0.00000
|
|
12 8PX -1.64633 -0.80292 0.00000 -2.27812 -1.15177
|
|
13 8PY 4.70805 0.60294 0.00000 -0.19741 -4.42973
|
|
14 8PZ 0.00000 0.00000 -1.62737 0.00000 0.00000
|
|
15 9PX -0.10842 0.03937 0.00000 -0.33597 0.00152
|
|
16 9PY 0.25658 0.23543 0.00000 0.12893 -0.37453
|
|
17 9PZ 0.00000 0.00000 -0.08488 0.00000 0.00000
|
|
18 10D 0 -0.44330 -0.03524 0.00000 -0.14217 0.25133
|
|
19 10D+1 0.00000 0.00000 0.11123 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.92280 0.00000 0.00000
|
|
21 10D+2 -1.03043 -0.50931 0.00000 0.00587 0.24979
|
|
22 10D-2 0.24382 -0.05915 0.00000 -0.55765 0.10103
|
|
23 11D 0 1.03643 -0.16690 0.00000 -0.27722 -1.75535
|
|
24 11D+1 0.00000 0.00000 -0.03852 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 2.52978 0.00000 0.00000
|
|
26 11D+2 2.36301 -0.11044 0.00000 -0.03954 -2.92470
|
|
27 11D-2 -0.18433 0.03169 0.00000 1.12088 -0.12014
|
|
28 12D 0 0.32192 -0.15871 0.00000 -0.23291 -0.75728
|
|
29 12D+1 0.00000 0.00000 0.05691 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.58235 0.00000 0.00000
|
|
31 12D+2 1.25967 0.11773 0.00000 0.06647 -0.81328
|
|
32 12D-2 -0.22231 -0.60552 0.00000 0.01317 -0.37927
|
|
33 13F 0 0.00000 0.00000 0.52200 0.00000 0.00000
|
|
34 13F+1 -0.13027 -0.08896 0.00000 0.18773 -0.06084
|
|
35 13F-1 0.00263 0.01049 0.00000 0.04452 0.49949
|
|
36 13F+2 0.00000 0.00000 0.47082 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.10826 0.00000 0.00000
|
|
38 13F+3 -0.20558 0.65824 0.00000 0.27617 0.10959
|
|
39 13F-3 -0.16400 -0.05354 0.00000 0.26189 0.51547
|
|
40 14F 0 0.00000 0.00000 0.60049 0.00000 0.00000
|
|
41 14F+1 0.14580 0.10708 0.00000 0.09432 0.19175
|
|
42 14F-1 -0.73183 -0.11310 0.00000 0.11601 0.29985
|
|
43 14F+2 0.00000 0.00000 0.88525 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.14841 0.00000 0.00000
|
|
45 14F+3 0.20154 -0.19962 0.00000 0.60947 0.37733
|
|
46 14F-3 -0.47388 0.07065 0.00000 0.28850 0.93357
|
|
47 15G 0 -0.41760 -0.07642 0.00000 -0.04222 0.09642
|
|
48 15G+1 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.67588 0.00000 0.00000
|
|
50 15G+2 -0.35568 -0.05009 0.00000 -0.03234 0.22390
|
|
51 15G-2 -0.19494 -0.04197 0.00000 -0.17841 -0.02836
|
|
52 15G+3 0.00000 0.00000 0.04859 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.57268 0.00000 0.00000
|
|
54 15G+4 -0.51489 -0.17394 0.00000 -0.18151 0.22447
|
|
55 15G-4 -0.31002 -0.02870 0.00000 -0.71053 -0.01545
|
|
56 2 O 1S -0.02486 -0.01464 0.00000 -0.00297 0.00120
|
|
57 2S 0.10587 0.08090 0.00000 0.04753 0.11024
|
|
58 3S 0.22742 0.64107 0.00000 0.50724 1.87427
|
|
59 4S 3.38839 -0.65212 0.00000 -1.17027 -6.54947
|
|
60 5S 2.54566 -0.59633 0.00000 -1.16555 -5.73220
|
|
61 6PX 0.01311 0.05269 0.00000 0.09066 -0.02700
|
|
62 6PY 0.12328 0.01829 0.00000 -0.04837 -0.28061
|
|
63 6PZ 0.00000 0.00000 0.05658 0.00000 0.00000
|
|
64 7PX 0.00318 -0.06918 0.00000 -0.18735 -0.01518
|
|
65 7PY 0.62023 0.32009 0.00000 0.23096 0.46812
|
|
66 7PZ 0.00000 0.00000 -0.32158 0.00000 0.00000
|
|
67 8PX 0.31079 0.05004 0.00000 1.45888 0.32201
|
|
68 8PY 1.66991 -1.03822 0.00000 -1.25004 -6.26339
|
|
69 8PZ 0.00000 0.00000 2.53615 0.00000 0.00000
|
|
70 9PX 0.07844 -0.14832 0.00000 0.24550 0.00458
|
|
71 9PY 0.42915 -0.34951 0.00000 -0.35278 -1.55397
|
|
72 9PZ 0.00000 0.00000 0.51749 0.00000 0.00000
|
|
73 10D 0 0.05362 0.01464 0.00000 0.00421 -0.02395
|
|
74 10D+1 0.00000 0.00000 0.00343 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.03052 0.00000 0.00000
|
|
76 10D+2 0.10228 0.04194 0.00000 0.00891 -0.02322
|
|
77 10D-2 -0.01505 0.00933 0.00000 0.00617 0.00701
|
|
78 11D 0 -0.26399 0.02996 0.00000 0.11039 0.61753
|
|
79 11D+1 0.00000 0.00000 0.01955 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.86985 0.00000 0.00000
|
|
81 11D+2 -0.40255 0.11821 0.00000 0.15824 1.11233
|
|
82 11D-2 0.11790 0.12510 0.00000 0.57109 0.04211
|
|
83 12D 0 0.11366 0.35271 0.00000 0.19523 0.86283
|
|
84 12D+1 0.00000 0.00000 -0.06013 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 1.65926 0.00000 0.00000
|
|
86 12D+2 0.24530 0.46962 0.00000 0.38537 1.56241
|
|
87 12D-2 0.15918 0.07907 0.00000 0.86958 0.24207
|
|
88 13F 0 0.00000 0.00000 0.06868 0.00000 0.00000
|
|
89 13F+1 0.00166 0.00523 0.00000 0.02406 -0.00467
|
|
90 13F-1 -0.04909 -0.02939 0.00000 -0.02477 -0.07227
|
|
91 13F+2 0.00000 0.00000 0.08095 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.01322 0.00000 0.00000
|
|
93 13F+3 -0.00011 0.05435 0.00000 0.06761 0.00111
|
|
94 13F-3 -0.05798 -0.04929 0.00000 -0.01774 -0.07700
|
|
95 14F 0 0.00000 0.00000 -0.68402 0.00000 0.00000
|
|
96 14F+1 -0.02331 -0.08651 0.00000 -0.12080 -0.04171
|
|
97 14F-1 0.14477 0.20216 0.00000 0.11262 0.43328
|
|
98 14F+2 0.00000 0.00000 -0.89496 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.01195 0.00000 0.00000
|
|
100 14F+3 -0.03652 -0.21513 0.00000 -0.60943 -0.09260
|
|
101 14F-3 0.27518 0.20789 0.00000 0.16438 0.64238
|
|
102 15G 0 0.05436 0.03063 0.00000 -0.00625 -0.03662
|
|
103 15G+1 0.00000 0.00000 0.00893 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.03104 0.00000 0.00000
|
|
105 15G+2 0.11143 0.04672 0.00000 0.00059 -0.03895
|
|
106 15G-2 0.01206 0.05178 0.00000 -0.04920 0.03556
|
|
107 15G+3 0.00000 0.00000 0.02322 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.01490 0.00000 0.00000
|
|
109 15G+4 0.12775 0.04625 0.00000 0.01641 -0.05344
|
|
110 15G-4 -0.03023 0.08221 0.00000 0.02421 0.00643
|
|
111 3 H 1S -0.00051 0.14715 0.00000 0.27518 0.21177
|
|
112 2S -0.48419 -0.45938 0.00000 -0.46378 -0.91893
|
|
113 3S -1.72126 -1.16919 0.00000 -2.68218 -0.70358
|
|
114 4S 0.16103 -0.04952 0.00000 -0.58756 0.10670
|
|
115 5PX 0.52565 -0.49665 0.00000 -0.41114 0.52919
|
|
116 5PY 0.13602 -0.90559 0.00000 0.39053 0.12001
|
|
117 5PZ 0.00000 0.00000 0.60264 0.00000 0.00000
|
|
118 6PX -0.64018 0.37452 0.00000 0.10204 -0.75089
|
|
119 6PY 0.10069 0.92500 0.00000 -0.05028 -0.18642
|
|
120 6PZ 0.00000 0.00000 -0.65896 0.00000 0.00000
|
|
121 7PX 0.03561 -0.63714 0.00000 -1.39322 0.14422
|
|
122 7PY 0.55214 -0.45165 0.00000 1.26197 -0.14805
|
|
123 7PZ 0.00000 0.00000 0.28872 0.00000 0.00000
|
|
124 8D 0 0.19685 -0.02694 0.00000 0.24812 0.26590
|
|
125 8D+1 0.00000 0.00000 -0.03184 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.11791 0.00000 0.00000
|
|
127 8D+2 -0.16053 0.19262 0.00000 0.09251 -0.17624
|
|
128 8D-2 0.01576 0.14110 0.00000 -0.66214 0.26802
|
|
129 9D 0 -0.36019 -0.08548 0.00000 0.06218 -0.35392
|
|
130 9D+1 0.00000 0.00000 0.00951 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.12939 0.00000 0.00000
|
|
132 9D+2 0.43081 -0.44000 0.00000 -0.04991 -0.02410
|
|
133 9D-2 0.08960 -0.28150 0.00000 1.12371 -0.54520
|
|
134 10F 0 0.00000 0.00000 -0.10618 0.00000 0.00000
|
|
135 10F+1 -0.52664 -0.05373 0.00000 -0.01873 -0.15566
|
|
136 10F-1 0.20443 0.21147 0.00000 -0.08332 0.14081
|
|
137 10F+2 0.00000 0.00000 -0.04600 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.25790 0.00000 0.00000
|
|
139 10F+3 0.28049 -0.62418 0.00000 0.31367 -0.12587
|
|
140 10F-3 0.01179 0.08498 0.00000 0.60414 -0.17235
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 8.34740 8.42571 8.74872 8.82541 8.99337
|
|
1 1 C 1S 0.00000 -0.01710 0.00000 0.02037 -0.00936
|
|
2 2S 0.00000 0.01847 0.00000 -0.07490 -0.01284
|
|
3 3S 0.00000 -0.64134 0.00000 -2.23634 -0.72144
|
|
4 4S 0.00000 5.34722 0.00000 8.83129 3.66618
|
|
5 5S 0.00000 1.51350 0.00000 1.66116 0.90888
|
|
6 6PX 0.00000 0.27097 0.00000 0.05316 0.07427
|
|
7 6PY 0.00000 0.12384 0.00000 -0.06964 0.20858
|
|
8 6PZ -0.05251 0.00000 0.20662 0.00000 0.00000
|
|
9 7PX 0.00000 -0.55145 0.00000 0.27688 -0.18305
|
|
10 7PY 0.00000 -0.53295 0.00000 -0.21401 -0.60174
|
|
11 7PZ 0.07808 0.00000 -0.49895 0.00000 0.00000
|
|
12 8PX 0.00000 -3.50094 0.00000 -3.69102 -0.86127
|
|
13 8PY 0.00000 0.98035 0.00000 2.71680 -1.29810
|
|
14 8PZ 0.20642 0.00000 -1.03466 0.00000 0.00000
|
|
15 9PX 0.00000 -0.43476 0.00000 -0.28974 -0.28061
|
|
16 9PY 0.00000 0.07417 0.00000 0.29785 0.16626
|
|
17 9PZ -0.06450 0.00000 0.03294 0.00000 0.00000
|
|
18 10D 0 0.00000 0.10097 0.00000 0.53493 0.18291
|
|
19 10D+1 -0.01046 0.00000 -0.07182 0.00000 0.00000
|
|
20 10D-1 0.13122 0.00000 0.03661 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.14115 0.00000 -0.11834 -0.12292
|
|
22 10D-2 0.00000 -0.01799 0.00000 0.98301 0.43976
|
|
23 11D 0 0.00000 -0.67457 0.00000 -1.45144 -0.61888
|
|
24 11D+1 0.10047 0.00000 0.91825 0.00000 0.00000
|
|
25 11D-1 -0.40748 0.00000 -0.61306 0.00000 0.00000
|
|
26 11D+2 0.00000 0.17559 0.00000 -0.43425 0.79428
|
|
27 11D-2 0.00000 0.03704 0.00000 -2.93567 -1.08685
|
|
28 12D 0 0.00000 -0.59530 0.00000 -0.78832 -0.34189
|
|
29 12D+1 0.13921 0.00000 0.39063 0.00000 0.00000
|
|
30 12D-1 0.05220 0.00000 -0.29768 0.00000 0.00000
|
|
31 12D+2 0.00000 0.19338 0.00000 0.09308 0.48824
|
|
32 12D-2 0.00000 -0.12567 0.00000 -1.76038 -0.49905
|
|
33 13F 0 -0.04120 0.00000 0.11180 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01302 0.00000 -0.06103 0.01882
|
|
35 13F-1 0.00000 0.08949 0.00000 0.04281 0.00044
|
|
36 13F+2 0.02425 0.00000 -0.06726 0.00000 0.00000
|
|
37 13F-2 0.13164 0.00000 0.13451 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00059 0.00000 -0.08230 -0.30613
|
|
39 13F-3 0.00000 0.25857 0.00000 0.00725 0.15332
|
|
40 14F 0 -0.11217 0.00000 0.42466 0.00000 0.00000
|
|
41 14F+1 0.00000 0.49655 0.00000 0.36138 0.05503
|
|
42 14F-1 0.00000 -0.19887 0.00000 -0.37908 0.27058
|
|
43 14F+2 -0.34567 0.00000 -0.20032 0.00000 0.00000
|
|
44 14F-2 -0.22806 0.00000 0.56375 0.00000 0.00000
|
|
45 14F+3 0.00000 0.67896 0.00000 0.02477 -1.41981
|
|
46 14F-3 0.00000 0.21236 0.00000 1.06780 0.37272
|
|
47 15G 0 0.00000 0.00465 0.00000 0.12842 0.08290
|
|
48 15G+1 -0.02695 0.00000 -0.03810 0.00000 0.00000
|
|
49 15G-1 0.12465 0.00000 0.05456 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.05946 0.00000 0.02052 -0.04261
|
|
51 15G-2 0.00000 -0.07511 0.00000 0.28154 0.19228
|
|
52 15G+3 -0.12009 0.00000 0.04085 0.00000 0.00000
|
|
53 15G-3 0.12769 0.00000 -0.06883 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.21482 0.00000 -0.00492 0.14782
|
|
55 15G-4 0.00000 -0.43321 0.00000 0.25151 0.30564
|
|
56 2 O 1S 0.00000 -0.00753 0.00000 0.00634 -0.00683
|
|
57 2S 0.00000 0.05576 0.00000 -0.01032 0.02666
|
|
58 3S 0.00000 0.56033 0.00000 0.07584 0.33952
|
|
59 4S 0.00000 -0.93750 0.00000 -1.11291 -1.15111
|
|
60 5S 0.00000 -1.09992 0.00000 -0.73697 -1.14074
|
|
61 6PX 0.00000 -0.00814 0.00000 -0.01781 -0.10124
|
|
62 6PY 0.00000 -0.02151 0.00000 -0.07596 0.03343
|
|
63 6PZ -0.03144 0.00000 -0.03985 0.00000 0.00000
|
|
64 7PX 0.00000 -0.09507 0.00000 0.14628 0.19397
|
|
65 7PY 0.00000 0.24336 0.00000 -0.00842 0.03837
|
|
66 7PZ 0.05308 0.00000 0.03015 0.00000 0.00000
|
|
67 8PX 0.00000 1.14377 0.00000 -1.04573 -1.41938
|
|
68 8PY 0.00000 -1.14163 0.00000 -1.00002 -1.02410
|
|
69 8PZ -0.44601 0.00000 -0.00323 0.00000 0.00000
|
|
70 9PX 0.00000 0.33136 0.00000 -0.40536 -0.12684
|
|
71 9PY 0.00000 -0.23652 0.00000 -0.20109 -0.40998
|
|
72 9PZ 0.04338 0.00000 -0.02246 0.00000 0.00000
|
|
73 10D 0 0.00000 0.01272 0.00000 -0.02642 0.01013
|
|
74 10D+1 -0.00406 0.00000 0.01352 0.00000 0.00000
|
|
75 10D-1 -0.01174 0.00000 -0.00323 0.00000 0.00000
|
|
76 10D+2 0.00000 0.02103 0.00000 0.00238 0.00471
|
|
77 10D-2 0.00000 0.01778 0.00000 -0.04510 -0.03759
|
|
78 11D 0 0.00000 0.09676 0.00000 0.05874 0.05602
|
|
79 11D+1 -0.00384 0.00000 0.02956 0.00000 0.00000
|
|
80 11D-1 -0.16758 0.00000 -0.03256 0.00000 0.00000
|
|
81 11D+2 0.00000 0.15128 0.00000 0.14927 0.13487
|
|
82 11D-2 0.00000 0.28742 0.00000 -0.34427 -0.39797
|
|
83 12D 0 0.00000 0.19526 0.00000 0.07211 0.23894
|
|
84 12D+1 -0.15301 0.00000 0.03694 0.00000 0.00000
|
|
85 12D-1 -0.20883 0.00000 0.03469 0.00000 0.00000
|
|
86 12D+2 0.00000 0.28628 0.00000 0.34889 0.14540
|
|
87 12D-2 0.00000 0.69985 0.00000 -0.71968 -0.76744
|
|
88 13F 0 -0.00590 0.00000 -0.01796 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00931 0.00000 -0.02995 -0.01558
|
|
90 13F-1 0.00000 -0.03942 0.00000 -0.00363 -0.02015
|
|
91 13F+2 -0.00745 0.00000 0.00714 0.00000 0.00000
|
|
92 13F-2 -0.00996 0.00000 0.00288 0.00000 0.00000
|
|
93 13F+3 0.00000 0.04297 0.00000 -0.03465 -0.05956
|
|
94 13F-3 0.00000 -0.01806 0.00000 0.04404 -0.04827
|
|
95 14F 0 0.08236 0.00000 -0.03037 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.08473 0.00000 0.11331 0.08820
|
|
97 14F-1 0.00000 0.10548 0.00000 -0.00992 0.09902
|
|
98 14F+2 0.12613 0.00000 0.03437 0.00000 0.00000
|
|
99 14F-2 -0.12390 0.00000 0.05737 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.30043 0.00000 0.47987 0.42442
|
|
101 14F-3 0.00000 0.10208 0.00000 0.13704 0.01331
|
|
102 15G 0 0.00000 0.00106 0.00000 0.01542 0.06452
|
|
103 15G+1 -0.01123 0.00000 0.02866 0.00000 0.00000
|
|
104 15G-1 0.03079 0.00000 0.12533 0.00000 0.00000
|
|
105 15G+2 0.00000 0.01256 0.00000 -0.04225 0.06413
|
|
106 15G-2 0.00000 0.00204 0.00000 -0.00738 0.10852
|
|
107 15G+3 -0.06486 0.00000 0.01857 0.00000 0.00000
|
|
108 15G-3 0.00043 0.00000 -0.12069 0.00000 0.00000
|
|
109 15G+4 0.00000 -0.03807 0.00000 -0.00789 -0.13717
|
|
110 15G-4 0.00000 0.01603 0.00000 0.04786 -0.04421
|
|
111 3 H 1S 0.00000 0.38971 0.00000 0.93398 0.26681
|
|
112 2S 0.00000 -1.22467 0.00000 -3.15589 -0.69306
|
|
113 3S 0.00000 -4.20885 0.00000 -6.45531 -1.92172
|
|
114 4S 0.00000 -0.51010 0.00000 -0.48645 -0.30011
|
|
115 5PX 0.00000 -0.04928 0.00000 0.23146 -0.49285
|
|
116 5PY 0.00000 0.20120 0.00000 0.29177 -0.91768
|
|
117 5PZ 0.04140 0.00000 -0.89593 0.00000 0.00000
|
|
118 6PX 0.00000 -0.63864 0.00000 -1.68215 0.43710
|
|
119 6PY 0.00000 0.19363 0.00000 0.39441 1.70586
|
|
120 6PZ -0.05525 0.00000 1.38336 0.00000 0.00000
|
|
121 7PX 0.00000 -1.60126 0.00000 -2.60681 -0.16775
|
|
122 7PY 0.00000 1.43646 0.00000 1.09932 1.13145
|
|
123 7PZ 0.09159 0.00000 0.88153 0.00000 0.00000
|
|
124 8D 0 0.00000 -1.08623 0.00000 -0.02415 0.09522
|
|
125 8D+1 0.62943 0.00000 -0.90577 0.00000 0.00000
|
|
126 8D-1 1.06592 0.00000 0.53188 0.00000 0.00000
|
|
127 8D+2 0.00000 -0.25653 0.00000 0.54617 -0.71424
|
|
128 8D-2 0.00000 0.16623 0.00000 -0.39961 -0.51307
|
|
129 9D 0 0.00000 0.88453 0.00000 0.23921 0.09074
|
|
130 9D+1 -0.32385 0.00000 1.49106 0.00000 0.00000
|
|
131 9D-1 -0.67622 0.00000 -0.96264 0.00000 0.00000
|
|
132 9D+2 0.00000 0.14314 0.00000 -1.07065 1.46729
|
|
133 9D-2 0.00000 0.37749 0.00000 0.35120 0.87999
|
|
134 10F 0 -0.07202 0.00000 -0.45115 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.02958 0.00000 -0.07814 -0.06902
|
|
136 10F-1 0.00000 -0.08653 0.00000 0.20694 -0.13595
|
|
137 10F+2 -0.03493 0.00000 0.21130 0.00000 0.00000
|
|
138 10F-2 -0.06162 0.00000 -0.55633 0.00000 0.00000
|
|
139 10F+3 0.00000 0.18794 0.00000 -0.43185 0.59319
|
|
140 10F-3 0.00000 0.04205 0.00000 -0.23881 -0.29925
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 9.30850 9.32339 9.47836 9.50656 9.73299
|
|
1 1 C 1S 0.00000 0.00014 0.00000 0.00400 0.02716
|
|
2 2S 0.00000 -0.00985 0.00000 -0.05877 -0.04558
|
|
3 3S 0.00000 -0.02727 0.00000 -0.44052 -0.42975
|
|
4 4S 0.00000 -0.26667 0.00000 -0.42243 -0.21804
|
|
5 5S 0.00000 -0.06065 0.00000 -0.37678 0.19402
|
|
6 6PX 0.00000 0.03761 0.00000 -0.09652 0.29542
|
|
7 6PY 0.00000 0.02518 0.00000 -0.08953 0.28247
|
|
8 6PZ -0.09546 0.00000 0.21616 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00641 0.00000 0.70014 -0.44864
|
|
10 7PY 0.00000 -0.10487 0.00000 -0.30293 -0.43682
|
|
11 7PZ 0.19286 0.00000 -0.43702 0.00000 0.00000
|
|
12 8PX 0.00000 0.01300 0.00000 0.76901 -1.14283
|
|
13 8PY 0.00000 -0.07383 0.00000 -0.42873 0.14545
|
|
14 8PZ 0.13475 0.00000 -0.39515 0.00000 0.00000
|
|
15 9PX 0.00000 0.02049 0.00000 0.12841 -0.04367
|
|
16 9PY 0.00000 -0.01019 0.00000 -0.07375 0.09740
|
|
17 9PZ -0.01477 0.00000 0.03632 0.00000 0.00000
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18 10D 0 0.00000 -0.00222 0.00000 0.11506 0.10296
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19 10D+1 0.03471 0.00000 -0.11174 0.00000 0.00000
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20 10D-1 -0.03403 0.00000 0.07536 0.00000 0.00000
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21 10D+2 0.00000 -0.02589 0.00000 -0.04709 -0.16988
|
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22 10D-2 0.00000 -0.00346 0.00000 0.25918 -0.01267
|
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23 11D 0 0.00000 0.04267 0.00000 -0.08657 -0.03952
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24 11D+1 -0.33216 0.00000 0.85199 0.00000 0.00000
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25 11D-1 0.29017 0.00000 -0.65916 0.00000 0.00000
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26 11D+2 0.00000 0.15266 0.00000 -0.49571 1.59789
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27 11D-2 0.00000 0.13176 0.00000 -0.53106 0.82445
|
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28 12D 0 0.00000 0.02055 0.00000 0.05166 -0.07945
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29 12D+1 -0.03300 0.00000 0.12890 0.00000 0.00000
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30 12D-1 0.03866 0.00000 -0.12924 0.00000 0.00000
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31 12D+2 0.00000 0.02089 0.00000 0.01128 0.31158
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32 12D-2 0.00000 0.04965 0.00000 -0.02292 -0.03075
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33 13F 0 -0.12856 0.00000 0.29220 0.00000 0.00000
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34 13F+1 0.00000 0.01770 0.00000 -0.00896 0.14965
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35 13F-1 0.00000 0.01281 0.00000 -0.08883 0.19630
|
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36 13F+2 0.08525 0.00000 -0.20870 0.00000 0.00000
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37 13F-2 -0.16480 0.00000 0.32722 0.00000 0.00000
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38 13F+3 0.00000 -0.05394 0.00000 0.16243 -0.51020
|
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39 13F-3 0.00000 0.02748 0.00000 0.04811 -0.00697
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40 14F 0 -0.08535 0.00000 0.26675 0.00000 0.00000
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41 14F+1 0.00000 -0.00036 0.00000 0.02985 0.23751
|
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42 14F-1 0.00000 0.01525 0.00000 -0.03201 0.08261
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43 14F+2 0.06242 0.00000 -0.25562 0.00000 0.00000
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44 14F-2 -0.11130 0.00000 0.29433 0.00000 0.00000
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45 14F+3 0.00000 -0.01344 0.00000 -0.08092 -0.46812
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46 14F-3 0.00000 0.00697 0.00000 -0.01194 0.24176
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47 15G 0 0.00000 -0.05320 0.00000 0.03439 0.06777
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48 15G+1 0.05663 0.00000 -0.28767 0.00000 0.00000
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49 15G-1 -0.06728 0.00000 0.06961 0.00000 0.00000
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50 15G+2 0.00000 0.01703 0.00000 0.04151 -0.20992
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51 15G-2 0.00000 -0.02422 0.00000 -0.05388 -0.20336
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52 15G+3 0.06437 0.00000 -0.02945 0.00000 0.00000
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53 15G-3 0.06464 0.00000 -0.09013 0.00000 0.00000
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54 15G+4 0.00000 -0.00574 0.00000 -0.20372 0.31926
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55 15G-4 0.00000 -0.08622 0.00000 0.33253 -0.61780
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56 2 O 1S 0.00000 -0.00005 0.00000 -0.00392 0.00548
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57 2S 0.00000 0.00148 0.00000 0.01813 -0.02221
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58 3S 0.00000 0.00529 0.00000 0.19023 -0.25823
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59 4S 0.00000 0.04614 0.00000 -0.34421 0.57487
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60 5S 0.00000 0.02957 0.00000 -0.24566 0.45201
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61 6PX 0.00000 0.01314 0.00000 -0.03365 0.04172
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62 6PY 0.00000 -0.00219 0.00000 0.01249 -0.01329
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63 6PZ -0.00011 0.00000 0.00236 0.00000 0.00000
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64 7PX 0.00000 -0.01526 0.00000 0.06612 -0.05855
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65 7PY 0.00000 0.01591 0.00000 0.05784 -0.05125
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66 7PZ -0.00750 0.00000 0.01795 0.00000 0.00000
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67 8PX 0.00000 0.08037 0.00000 -0.44440 0.40819
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68 8PY 0.00000 0.02451 0.00000 -0.39085 0.56878
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69 8PZ 0.06538 0.00000 -0.16585 0.00000 0.00000
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70 9PX 0.00000 0.01330 0.00000 -0.09749 0.09492
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71 9PY 0.00000 0.00622 0.00000 -0.11524 0.13791
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72 9PZ 0.01426 0.00000 -0.04151 0.00000 0.00000
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73 10D 0 0.00000 -0.00093 0.00000 0.01109 -0.03110
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74 10D+1 -0.00019 0.00000 0.00367 0.00000 0.00000
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75 10D-1 0.00636 0.00000 -0.01962 0.00000 0.00000
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76 10D+2 0.00000 0.00041 0.00000 0.02172 -0.04360
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77 10D-2 0.00000 -0.00020 0.00000 -0.02082 0.00808
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|
78 11D 0 0.00000 -0.00476 0.00000 0.02288 -0.04437
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79 11D+1 0.00489 0.00000 -0.00281 0.00000 0.00000
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80 11D-1 0.01640 0.00000 -0.03262 0.00000 0.00000
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81 11D+2 0.00000 0.00114 0.00000 0.00483 0.02636
|
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82 11D-2 0.00000 0.03455 0.00000 -0.13273 0.18278
|
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83 12D 0 0.00000 0.00414 0.00000 0.10128 -0.05084
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84 12D+1 0.00198 0.00000 -0.01419 0.00000 0.00000
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85 12D-1 0.05161 0.00000 -0.12386 0.00000 0.00000
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86 12D+2 0.00000 -0.00564 0.00000 0.14522 -0.26288
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87 12D-2 0.00000 0.04557 0.00000 -0.30338 0.32919
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88 13F 0 0.00563 0.00000 -0.04411 0.00000 0.00000
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89 13F+1 0.00000 0.00188 0.00000 -0.04864 -0.05383
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90 13F-1 0.00000 -0.00119 0.00000 -0.01808 0.04183
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91 13F+2 -0.01261 0.00000 0.05424 0.00000 0.00000
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92 13F-2 -0.00218 0.00000 -0.01407 0.00000 0.00000
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93 13F+3 0.00000 0.00410 0.00000 0.03198 -0.01705
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94 13F-3 0.00000 -0.01083 0.00000 0.02871 -0.16168
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95 14F 0 -0.01846 0.00000 0.01978 0.00000 0.00000
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96 14F+1 0.00000 -0.00805 0.00000 0.01568 -0.08786
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97 14F-1 0.00000 0.00476 0.00000 0.04775 -0.01692
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98 14F+2 -0.02441 0.00000 0.07013 0.00000 0.00000
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99 14F-2 0.01405 0.00000 -0.02555 0.00000 0.00000
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100 14F+3 0.00000 -0.03173 0.00000 0.18436 -0.21950
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101 14F-3 0.00000 0.00580 0.00000 0.01006 -0.02931
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102 15G 0 0.00000 0.73384 0.00000 0.04968 -0.15649
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103 15G+1 0.89443 0.00000 0.26921 0.00000 0.00000
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104 15G-1 0.08465 0.00000 -0.49752 0.00000 0.00000
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105 15G+2 0.00000 -0.65514 0.00000 0.01799 0.01458
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106 15G-2 0.00000 0.00263 0.00000 -0.76960 -0.39836
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107 15G+3 -0.34013 0.00000 -0.03323 0.00000 0.00000
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108 15G-3 -0.12527 0.00000 0.63243 0.00000 0.00000
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109 15G+4 0.00000 0.14108 0.00000 -0.13883 0.41607
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110 15G-4 0.00000 -0.00676 0.00000 0.40250 -0.02031
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111 3 H 1S 0.00000 -0.02883 0.00000 -0.06336 -0.00106
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112 2S 0.00000 0.01485 0.00000 -0.23311 -0.27490
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113 3S 0.00000 0.26916 0.00000 1.57034 -0.47589
|
|
114 4S 0.00000 0.01655 0.00000 0.11640 -0.07665
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115 5PX 0.00000 -0.11413 0.00000 -0.28058 -0.52706
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116 5PY 0.00000 -0.02423 0.00000 0.39186 -0.57827
|
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117 5PZ 0.26303 0.00000 -0.61979 0.00000 0.00000
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118 6PX 0.00000 0.18950 0.00000 0.19364 1.06245
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119 6PY 0.00000 0.07152 0.00000 -0.71969 1.49513
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120 6PZ -0.51303 0.00000 1.24759 0.00000 0.00000
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121 7PX 0.00000 0.13891 0.00000 0.71008 0.11957
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122 7PY 0.00000 -0.03561 0.00000 -0.46174 0.36085
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123 7PZ -0.09094 0.00000 0.29891 0.00000 0.00000
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124 8D 0 0.00000 0.01771 0.00000 0.15255 -0.00078
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125 8D+1 -0.11214 0.00000 0.20386 0.00000 0.00000
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126 8D-1 0.05482 0.00000 -0.10700 0.00000 0.00000
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127 8D+2 0.00000 0.00274 0.00000 -0.44352 0.53668
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128 8D-2 0.00000 0.07485 0.00000 0.10274 0.26788
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129 9D 0 0.00000 -0.07954 0.00000 -0.33940 -0.07381
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130 9D+1 -0.26575 0.00000 0.64288 0.00000 0.00000
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131 9D-1 0.17202 0.00000 -0.52212 0.00000 0.00000
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132 9D+2 0.00000 0.14952 0.00000 0.07829 1.03270
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133 9D-2 0.00000 -0.03927 0.00000 -0.64276 0.28531
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134 10F 0 0.16917 0.00000 -0.41587 0.00000 0.00000
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135 10F+1 0.00000 -0.06403 0.00000 -0.12418 -0.19632
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136 10F-1 0.00000 0.02072 0.00000 0.13257 -0.16195
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137 10F+2 -0.10725 0.00000 0.10860 0.00000 0.00000
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138 10F-2 0.19598 0.00000 -0.47830 0.00000 0.00000
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139 10F+3 0.00000 0.09857 0.00000 -0.33704 0.83955
|
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140 10F-3 0.00000 -0.01806 0.00000 -0.20562 -0.23643
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|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 10.00449 10.09767 10.49400 10.50539 10.58678
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|
1 1 C 1S 0.00000 0.03428 0.00000 -0.07427 0.00000
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2 2S 0.00000 -0.14892 0.00000 0.03990 0.00000
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3 3S 0.00000 -1.29780 0.00000 0.19977 0.00000
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4 4S 0.00000 -0.84133 0.00000 2.60162 0.00000
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5 5S 0.00000 -0.74928 0.00000 0.38940 0.00000
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6 6PX 0.00000 0.10542 0.00000 0.06858 0.00000
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7 6PY 0.00000 0.02351 0.00000 -0.12103 0.00000
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8 6PZ 0.30167 0.00000 0.06369 0.00000 0.01329
|
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9 7PX 0.00000 1.04338 0.00000 0.05213 0.00000
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10 7PY 0.00000 -1.03835 0.00000 -0.80201 0.00000
|
|
11 7PZ -0.56373 0.00000 -0.11404 0.00000 -0.05533
|
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12 8PX 0.00000 0.25351 0.00000 -0.86851 0.00000
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13 8PY 0.00000 0.04070 0.00000 0.74559 0.00000
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14 8PZ -0.52288 0.00000 -0.10577 0.00000 0.55238
|
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15 9PX 0.00000 0.41212 0.00000 -0.10092 0.00000
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16 9PY 0.00000 -0.13823 0.00000 0.08722 0.00000
|
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17 9PZ 0.08016 0.00000 -0.01076 0.00000 -0.08600
|
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18 10D 0 0.00000 0.32640 0.00000 -0.05100 0.00000
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19 10D+1 -0.20608 0.00000 -0.11612 0.00000 0.02761
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20 10D-1 0.16572 0.00000 0.09644 0.00000 0.07558
|
|
21 10D+2 0.00000 -0.24522 0.00000 -0.36041 0.00000
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22 10D-2 0.00000 0.48615 0.00000 0.16534 0.00000
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23 11D 0 0.00000 -0.25566 0.00000 -0.62862 0.00000
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|
24 11D+1 1.25920 0.00000 0.58307 0.00000 -0.11535
|
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25 11D-1 -1.15840 0.00000 -0.38749 0.00000 -0.19306
|
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26 11D+2 0.00000 0.19857 0.00000 0.03208 0.00000
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27 11D-2 0.00000 -0.43293 0.00000 -0.89383 0.00000
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28 12D 0 0.00000 0.05210 0.00000 -0.19609 0.00000
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|
29 12D+1 0.11546 0.00000 0.08007 0.00000 0.00875
|
|
30 12D-1 -0.18303 0.00000 -0.10589 0.00000 -0.30512
|
|
31 12D+2 0.00000 -0.01310 0.00000 0.20513 0.00000
|
|
32 12D-2 0.00000 -0.16527 0.00000 -0.50970 0.00000
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33 13F 0 0.36308 0.00000 0.07758 0.00000 0.07186
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|
34 13F+1 0.00000 0.06053 0.00000 0.04075 0.00000
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|
35 13F-1 0.00000 -0.05033 0.00000 0.26388 0.00000
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|
36 13F+2 -0.31533 0.00000 -0.01789 0.00000 0.09320
|
|
37 13F-2 0.57485 0.00000 -0.20659 0.00000 0.06641
|
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38 13F+3 0.00000 -0.19428 0.00000 0.02975 0.00000
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|
39 13F-3 0.00000 0.16958 0.00000 0.14061 0.00000
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|
40 14F 0 0.34377 0.00000 0.09321 0.00000 -0.19609
|
|
41 14F+1 0.00000 0.24903 0.00000 0.14501 0.00000
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|
42 14F-1 0.00000 -0.27251 0.00000 -0.10937 0.00000
|
|
43 14F+2 -0.24917 0.00000 -0.01585 0.00000 -0.25933
|
|
44 14F-2 0.57392 0.00000 -0.00920 0.00000 0.02600
|
|
45 14F+3 0.00000 0.13716 0.00000 0.06853 0.00000
|
|
46 14F-3 0.00000 0.40978 0.00000 0.05326 0.00000
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|
47 15G 0 0.00000 0.14888 0.00000 0.33903 0.00000
|
|
48 15G+1 -0.47381 0.00000 -0.27211 0.00000 0.04599
|
|
49 15G-1 0.50317 0.00000 0.14556 0.00000 -0.07135
|
|
50 15G+2 0.00000 -0.19785 0.00000 0.25291 0.00000
|
|
51 15G-2 0.00000 0.36197 0.00000 0.18282 0.00000
|
|
52 15G+3 -0.08904 0.00000 -0.61567 0.00000 0.16632
|
|
53 15G-3 -0.54773 0.00000 -0.12342 0.00000 -0.04589
|
|
54 15G+4 0.00000 -0.22022 0.00000 -0.38953 0.00000
|
|
55 15G-4 0.00000 -0.32636 0.00000 0.06660 0.00000
|
|
56 2 O 1S 0.00000 -0.00236 0.00000 -0.00534 0.00000
|
|
57 2S 0.00000 0.01931 0.00000 0.03636 0.00000
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|
58 3S 0.00000 0.17791 0.00000 0.42691 0.00000
|
|
59 4S 0.00000 -0.16098 0.00000 -0.51543 0.00000
|
|
60 5S 0.00000 -0.01453 0.00000 -0.86017 0.00000
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|
61 6PX 0.00000 0.16855 0.00000 -0.24715 0.00000
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|
62 6PY 0.00000 -0.05177 0.00000 -0.06443 0.00000
|
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63 6PZ 0.06038 0.00000 -0.32910 0.00000 -1.34223
|
|
64 7PX 0.00000 -0.15499 0.00000 0.35515 0.00000
|
|
65 7PY 0.00000 0.17662 0.00000 0.31094 0.00000
|
|
66 7PZ -0.02649 0.00000 0.43607 0.00000 1.79333
|
|
67 8PX 0.00000 0.04154 0.00000 -0.48732 0.00000
|
|
68 8PY 0.00000 -0.32844 0.00000 -1.19030 0.00000
|
|
69 8PZ -0.26724 0.00000 -0.36423 0.00000 -1.46359
|
|
70 9PX 0.00000 -0.21956 0.00000 -0.06866 0.00000
|
|
71 9PY 0.00000 -0.04240 0.00000 -0.39533 0.00000
|
|
72 9PZ -0.09898 0.00000 0.03558 0.00000 0.12794
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|
73 10D 0 0.00000 -0.01065 0.00000 0.17287 0.00000
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|
74 10D+1 0.00338 0.00000 -0.13847 0.00000 0.04422
|
|
75 10D-1 -0.05881 0.00000 -0.00446 0.00000 0.02825
|
|
76 10D+2 0.00000 0.03425 0.00000 0.11568 0.00000
|
|
77 10D-2 0.00000 -0.06040 0.00000 -0.04657 0.00000
|
|
78 11D 0 0.00000 0.00940 0.00000 0.02103 0.00000
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|
79 11D+1 -0.02420 0.00000 0.00434 0.00000 -0.00311
|
|
80 11D-1 -0.04897 0.00000 -0.00804 0.00000 0.04935
|
|
81 11D+2 0.00000 -0.00408 0.00000 0.04265 0.00000
|
|
82 11D-2 0.00000 0.04011 0.00000 -0.04725 0.00000
|
|
83 12D 0 0.00000 0.03944 0.00000 0.59662 0.00000
|
|
84 12D+1 0.07031 0.00000 -0.28178 0.00000 0.07030
|
|
85 12D-1 -0.26968 0.00000 -0.11795 0.00000 -0.39005
|
|
86 12D+2 0.00000 0.22963 0.00000 0.56193 0.00000
|
|
87 12D-2 0.00000 -0.14929 0.00000 -0.26419 0.00000
|
|
88 13F 0 0.04783 0.00000 0.05440 0.00000 0.15015
|
|
89 13F+1 0.00000 0.01720 0.00000 0.01754 0.00000
|
|
90 13F-1 0.00000 -0.06572 0.00000 0.21518 0.00000
|
|
91 13F+2 0.02907 0.00000 0.03204 0.00000 0.19214
|
|
92 13F-2 0.05893 0.00000 -0.23467 0.00000 0.06255
|
|
93 13F+3 0.00000 0.06445 0.00000 0.05807 0.00000
|
|
94 13F-3 0.00000 0.02474 0.00000 -0.00801 0.00000
|
|
95 14F 0 0.14142 0.00000 0.03249 0.00000 -0.02156
|
|
96 14F+1 0.00000 0.05767 0.00000 0.04645 0.00000
|
|
97 14F-1 0.00000 0.02686 0.00000 0.46036 0.00000
|
|
98 14F+2 0.09056 0.00000 0.01945 0.00000 -0.02123
|
|
99 14F-2 -0.00432 0.00000 -0.34468 0.00000 0.08858
|
|
100 14F+3 0.00000 0.07764 0.00000 0.14112 0.00000
|
|
101 14F-3 0.00000 0.08580 0.00000 0.14990 0.00000
|
|
102 15G 0 0.00000 0.04577 0.00000 -0.67937 0.00000
|
|
103 15G+1 0.06690 0.00000 0.36190 0.00000 -0.08556
|
|
104 15G-1 0.46233 0.00000 0.06865 0.00000 -0.08582
|
|
105 15G+2 0.00000 0.13844 0.00000 -0.74511 0.00000
|
|
106 15G-2 0.00000 0.37350 0.00000 0.10934 0.00000
|
|
107 15G+3 -0.15496 0.00000 0.94916 0.00000 -0.23669
|
|
108 15G-3 -0.34023 0.00000 -0.09601 0.00000 -0.05914
|
|
109 15G+4 0.00000 -0.06541 0.00000 0.04715 0.00000
|
|
110 15G-4 0.00000 0.01569 0.00000 0.08426 0.00000
|
|
111 3 H 1S 0.00000 -0.31926 0.00000 0.19042 0.00000
|
|
112 2S 0.00000 -1.23422 0.00000 -1.12994 0.00000
|
|
113 3S 0.00000 2.88884 0.00000 -1.33850 0.00000
|
|
114 4S 0.00000 0.22618 0.00000 -0.08661 0.00000
|
|
115 5PX 0.00000 -1.26316 0.00000 -0.15200 0.00000
|
|
116 5PY 0.00000 0.82091 0.00000 0.10739 0.00000
|
|
117 5PZ -0.69016 0.00000 -0.10005 0.00000 0.04185
|
|
118 6PX 0.00000 1.23180 0.00000 -0.53631 0.00000
|
|
119 6PY 0.00000 -0.70008 0.00000 0.07839 0.00000
|
|
120 6PZ 1.88668 0.00000 0.41371 0.00000 -0.09059
|
|
121 7PX 0.00000 1.20450 0.00000 -0.36725 0.00000
|
|
122 7PY 0.00000 -0.98060 0.00000 0.14567 0.00000
|
|
123 7PZ 0.33961 0.00000 0.15317 0.00000 0.02833
|
|
124 8D 0 0.00000 0.35835 0.00000 0.14392 0.00000
|
|
125 8D+1 0.59123 0.00000 0.16749 0.00000 -0.00085
|
|
126 8D-1 -0.43192 0.00000 -0.02521 0.00000 -0.05093
|
|
127 8D+2 0.00000 -0.06086 0.00000 -0.27321 0.00000
|
|
128 8D-2 0.00000 0.61107 0.00000 0.12672 0.00000
|
|
129 9D 0 0.00000 -0.79889 0.00000 -0.02935 0.00000
|
|
130 9D+1 0.89507 0.00000 0.29855 0.00000 -0.07640
|
|
131 9D-1 -0.54098 0.00000 -0.06877 0.00000 0.01020
|
|
132 9D+2 0.00000 0.47564 0.00000 -0.05977 0.00000
|
|
133 9D-2 0.00000 -1.28067 0.00000 -0.12177 0.00000
|
|
134 10F 0 -0.54534 0.00000 -0.12526 0.00000 0.03830
|
|
135 10F+1 0.00000 -0.29265 0.00000 0.02977 0.00000
|
|
136 10F-1 0.00000 0.17551 0.00000 0.04666 0.00000
|
|
137 10F+2 0.30660 0.00000 0.24178 0.00000 -0.06359
|
|
138 10F-2 -0.66061 0.00000 -0.03112 0.00000 -0.05051
|
|
139 10F+3 0.00000 0.00918 0.00000 -0.10705 0.00000
|
|
140 10F-3 0.00000 -0.46320 0.00000 -0.03304 0.00000
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 10.71916 10.88068 10.94931 11.15547 11.49425
|
|
1 1 C 1S 0.03848 0.00000 0.04435 -0.09000 0.09255
|
|
2 2S -0.03703 0.00000 0.01757 0.09643 0.05303
|
|
3 3S -0.40036 0.00000 0.40655 1.45901 0.46260
|
|
4 4S -0.69674 0.00000 -1.94837 -0.50998 -1.48176
|
|
5 5S 0.25505 0.00000 -0.41183 0.20027 0.14510
|
|
6 6PX -0.03672 0.00000 0.05523 0.23994 -0.25073
|
|
7 6PY 0.01817 0.00000 0.16544 0.03278 0.16557
|
|
8 6PZ 0.00000 0.33060 0.00000 0.00000 0.00000
|
|
9 7PX 0.14343 0.00000 0.06680 -0.78885 0.69256
|
|
10 7PY 0.27362 0.00000 -0.88139 -0.75390 -0.54992
|
|
11 7PZ 0.00000 -0.87498 0.00000 0.00000 0.00000
|
|
12 8PX 1.23594 0.00000 0.46524 -0.28977 1.74673
|
|
13 8PY -0.54297 0.00000 -1.22184 0.00406 -2.20014
|
|
14 8PZ 0.00000 -0.97956 0.00000 0.00000 0.00000
|
|
15 9PX -0.08384 0.00000 0.01616 -0.10508 0.10711
|
|
16 9PY 0.07417 0.00000 -0.10537 0.10792 -0.32433
|
|
17 9PZ 0.00000 -0.06376 0.00000 0.00000 0.00000
|
|
18 10D 0 0.08272 0.00000 0.00397 -0.39467 -0.05579
|
|
19 10D+1 0.00000 -0.03596 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.14814 0.00000 0.00000 0.00000
|
|
21 10D+2 0.15836 0.00000 -0.12938 -0.55182 -0.05720
|
|
22 10D-2 0.12028 0.00000 0.21151 -0.23835 -0.05206
|
|
23 11D 0 0.10757 0.00000 0.30673 0.43443 0.62330
|
|
24 11D+1 0.00000 0.21651 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.92697 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.24881 0.00000 -0.37931 1.35972 -0.06652
|
|
27 11D-2 -0.22151 0.00000 1.55944 0.74581 0.74250
|
|
28 12D 0 -0.04258 0.00000 0.23932 0.11885 0.21260
|
|
29 12D+1 0.00000 0.02744 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.39604 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.31093 0.00000 0.08795 0.41585 -0.23261
|
|
32 12D-2 -0.48536 0.00000 0.81437 -0.04902 0.52369
|
|
33 13F 0 0.00000 0.47773 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00182 0.00000 0.03374 0.14679 -0.16016
|
|
35 13F-1 -0.05633 0.00000 0.10461 0.04528 0.02524
|
|
36 13F+2 0.00000 0.50063 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.08580 0.00000 0.00000 0.00000
|
|
38 13F+3 0.12116 0.00000 0.69234 -0.23020 -0.15022
|
|
39 13F-3 -0.13832 0.00000 -0.10993 0.38626 -0.25212
|
|
40 14F 0 0.00000 0.30116 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.16410 0.00000 -0.01851 0.02151 -0.15927
|
|
42 14F-1 0.06953 0.00000 0.09735 -0.08773 -0.05496
|
|
43 14F+2 0.00000 0.23902 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.08199 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.25570 0.00000 0.17735 -0.75754 -0.24498
|
|
46 14F-3 0.15173 0.00000 -0.16545 0.02236 -0.54765
|
|
47 15G 0 -0.05250 0.00000 -0.02076 -0.17402 -0.18006
|
|
48 15G+1 0.00000 -0.07659 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.22558 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.01553 0.00000 0.03104 -0.28551 -0.15050
|
|
51 15G-2 -0.00734 0.00000 -0.15702 -0.17026 -0.11214
|
|
52 15G+3 0.00000 0.00396 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.33521 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.09155 0.00000 -0.00205 0.75326 -0.01506
|
|
55 15G-4 -0.06642 0.00000 -0.32758 -0.48837 0.14113
|
|
56 2 O 1S -0.00033 0.00000 -0.00375 0.00343 -0.02544
|
|
57 2S -0.00502 0.00000 0.01791 0.00303 0.04125
|
|
58 3S -0.06410 0.00000 0.22033 -0.00427 0.36241
|
|
59 4S -0.18891 0.00000 -0.30615 0.65010 0.28292
|
|
60 5S -0.06682 0.00000 -0.45606 -0.33815 -2.21224
|
|
61 6PX -1.30104 0.00000 0.04204 -0.23081 0.03885
|
|
62 6PY -0.02073 0.00000 -0.05418 -0.17198 -0.96060
|
|
63 6PZ 0.00000 0.07183 0.00000 0.00000 0.00000
|
|
64 7PX 1.80300 0.00000 -0.24329 0.32782 -0.03894
|
|
65 7PY -0.03422 0.00000 0.17837 0.37841 1.66468
|
|
66 7PZ 0.00000 -0.29307 0.00000 0.00000 0.00000
|
|
67 8PX -1.63495 0.00000 1.22104 -0.17903 -0.13439
|
|
68 8PY 0.16687 0.00000 -0.62636 -0.36781 -1.56463
|
|
69 8PZ 0.00000 1.34450 0.00000 0.00000 0.00000
|
|
70 9PX 0.00043 0.00000 0.44890 0.08483 0.01092
|
|
71 9PY 0.02384 0.00000 -0.20777 -0.26736 -0.51468
|
|
72 9PZ 0.00000 0.39448 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.04744 0.00000 0.05959 -0.08370 0.08880
|
|
74 10D+1 0.00000 0.00415 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.43456 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.05856 0.00000 0.08114 0.27819 0.07484
|
|
77 10D-2 0.01762 0.00000 0.41652 0.04255 -0.06909
|
|
78 11D 0 -0.00434 0.00000 0.00118 0.01373 -0.13460
|
|
79 11D+1 0.00000 -0.00242 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.02268 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.02413 0.00000 0.00953 -0.06626 -0.18078
|
|
82 11D-2 0.06049 0.00000 0.01748 0.12168 0.00788
|
|
83 12D 0 -0.14264 0.00000 0.20594 0.11360 0.23042
|
|
84 12D+1 0.00000 0.00444 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 1.21423 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.17812 0.00000 0.30286 0.59659 0.44976
|
|
87 12D-2 -0.54785 0.00000 1.15699 0.10545 -0.15389
|
|
88 13F 0 0.00000 -0.16709 0.00000 0.00000 0.00000
|
|
89 13F+1 0.10077 0.00000 -0.04346 -0.11152 0.30500
|
|
90 13F-1 -0.04400 0.00000 0.04164 0.04255 0.57844
|
|
91 13F+2 0.00000 -0.19111 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.00122 0.00000 0.00000 0.00000
|
|
93 13F+3 0.29948 0.00000 -0.20057 0.14751 -0.12639
|
|
94 13F-3 0.02041 0.00000 -0.01731 0.13679 0.36245
|
|
95 14F 0 0.00000 -0.44123 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.00287 0.00000 -0.18130 -0.03089 -0.12166
|
|
97 14F-1 -0.11134 0.00000 0.10553 0.02638 -0.29649
|
|
98 14F+2 0.00000 -0.58588 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.01373 0.00000 -0.69941 -0.26197 0.15808
|
|
101 14F-3 -0.14048 0.00000 0.12447 0.53642 -0.14113
|
|
102 15G 0 0.11393 0.00000 -0.05439 0.05069 0.11348
|
|
103 15G+1 0.00000 0.00615 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.74353 0.00000 0.00000 0.00000
|
|
105 15G+2 0.16266 0.00000 -0.07836 -0.09334 0.13574
|
|
106 15G-2 0.00549 0.00000 -0.32770 -0.10576 -0.00091
|
|
107 15G+3 0.00000 -0.01148 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.69943 0.00000 0.00000 0.00000
|
|
109 15G+4 0.19873 0.00000 -0.06628 -0.90720 0.07895
|
|
110 15G-4 -0.08530 0.00000 -0.91561 -0.10688 0.14239
|
|
111 3 H 1S -0.17137 0.00000 -0.49266 0.20653 -0.48448
|
|
112 2S 0.23238 0.00000 1.10866 -0.03414 1.66702
|
|
113 3S 0.74786 0.00000 2.49458 -0.33287 2.53166
|
|
114 4S -0.14757 0.00000 0.05069 -0.08617 0.04564
|
|
115 5PX -0.17337 0.00000 -0.34521 -0.01269 -0.16608
|
|
116 5PY 0.13633 0.00000 0.28851 -0.46253 -0.00339
|
|
117 5PZ 0.00000 -0.09897 0.00000 0.00000 0.00000
|
|
118 6PX 0.35335 0.00000 1.10949 0.52718 1.15676
|
|
119 6PY -0.23095 0.00000 -0.78595 1.42209 -0.55972
|
|
120 6PZ 0.00000 0.29168 0.00000 0.00000 0.00000
|
|
121 7PX 0.13419 0.00000 0.97666 0.14655 0.87425
|
|
122 7PY -0.50588 0.00000 -0.35912 0.37295 -0.37602
|
|
123 7PZ 0.00000 0.06461 0.00000 0.00000 0.00000
|
|
124 8D 0 0.01949 0.00000 -0.07240 0.07752 -0.19257
|
|
125 8D+1 0.00000 0.08873 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.03181 0.00000 0.00000 0.00000
|
|
127 8D+2 0.04982 0.00000 -0.01592 0.45100 0.05303
|
|
128 8D-2 -0.01032 0.00000 -0.11593 0.24738 -0.25476
|
|
129 9D 0 -0.19755 0.00000 -0.32605 0.04547 -0.08867
|
|
130 9D+1 0.00000 0.12782 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.15196 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.15874 0.00000 0.22791 0.76086 0.32812
|
|
133 9D-2 -0.13933 0.00000 -0.43822 0.52227 -0.22361
|
|
134 10F 0 0.00000 -0.07387 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.06674 0.00000 -0.13250 -0.00874 -0.08118
|
|
136 10F-1 0.07207 0.00000 0.12993 -0.13704 0.01584
|
|
137 10F+2 0.00000 0.03725 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 -0.13100 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.08507 0.00000 -0.13207 0.61833 0.04361
|
|
140 10F-3 0.05543 0.00000 -0.09777 0.03368 -0.15992
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 11.52917 11.53557 11.77236 11.90095 11.97856
|
|
1 1 C 1S 0.00000 -0.01606 -0.19006 0.00000 -0.03446
|
|
2 2S 0.00000 0.00478 -0.16516 0.00000 -0.04495
|
|
3 3S 0.00000 0.09713 -2.06917 0.00000 -0.72777
|
|
4 4S 0.00000 -0.19211 7.67104 0.00000 2.13866
|
|
5 5S 0.00000 -0.20223 1.53469 0.00000 0.15518
|
|
6 6PX 0.00000 0.05158 0.72259 0.00000 0.12913
|
|
7 6PY 0.00000 0.02623 -0.58855 0.00000 -0.10626
|
|
8 6PZ 0.02148 0.00000 0.00000 -0.01172 0.00000
|
|
9 7PX 0.00000 -0.05307 -2.15471 0.00000 -0.31087
|
|
10 7PY 0.00000 -0.25732 2.34514 0.00000 0.35555
|
|
11 7PZ -0.04583 0.00000 0.00000 0.01743 0.00000
|
|
12 8PX 0.00000 -0.30246 -4.44452 0.00000 -1.29669
|
|
13 8PY 0.00000 0.48123 1.98942 0.00000 1.22071
|
|
14 8PZ -0.16356 0.00000 0.00000 0.15131 0.00000
|
|
15 9PX 0.00000 0.02254 -0.43591 0.00000 0.01668
|
|
16 9PY 0.00000 0.10724 0.11911 0.00000 0.07830
|
|
17 9PZ -0.00075 0.00000 0.00000 -0.01405 0.00000
|
|
18 10D 0 0.00000 -0.01107 0.11639 0.00000 0.03426
|
|
19 10D+1 -0.02720 0.00000 0.00000 -0.04148 0.00000
|
|
20 10D-1 0.01518 0.00000 0.00000 -0.01399 0.00000
|
|
21 10D+2 0.00000 -0.10612 0.15786 0.00000 0.13184
|
|
22 10D-2 0.00000 0.02173 0.04120 0.00000 0.09293
|
|
23 11D 0 0.00000 -0.07091 -1.33850 0.00000 -0.23383
|
|
24 11D+1 0.12706 0.00000 0.00000 0.19034 0.00000
|
|
25 11D-1 -0.05372 0.00000 0.00000 0.04034 0.00000
|
|
26 11D+2 0.00000 0.20231 1.00535 0.00000 -0.34461
|
|
27 11D-2 0.00000 0.01309 -1.89555 0.00000 -0.65211
|
|
28 12D 0 0.00000 -0.00180 -0.85313 0.00000 -0.17410
|
|
29 12D+1 0.07712 0.00000 0.00000 0.04786 0.00000
|
|
30 12D-1 -0.04692 0.00000 0.00000 0.04854 0.00000
|
|
31 12D+2 0.00000 0.17368 0.19606 0.00000 -0.17423
|
|
32 12D-2 0.00000 -0.14828 -0.86967 0.00000 -0.47283
|
|
33 13F 0 0.00005 0.00000 0.00000 0.00183 0.00000
|
|
34 13F+1 0.00000 0.00228 0.42546 0.00000 0.06609
|
|
35 13F-1 0.00000 0.04753 -0.38277 0.00000 -0.10160
|
|
36 13F+2 0.01641 0.00000 0.00000 0.01051 0.00000
|
|
37 13F-2 0.01252 0.00000 0.00000 -0.06272 0.00000
|
|
38 13F+3 0.00000 -0.02397 0.32532 0.00000 0.07678
|
|
39 13F-3 0.00000 0.07700 0.44541 0.00000 0.12012
|
|
40 14F 0 0.13968 0.00000 0.00000 -0.08199 0.00000
|
|
41 14F+1 0.00000 0.15348 0.51168 0.00000 0.16627
|
|
42 14F-1 0.00000 -0.00839 -0.18128 0.00000 -0.40368
|
|
43 14F+2 -0.11318 0.00000 0.00000 -0.01652 0.00000
|
|
44 14F-2 0.08821 0.00000 0.00000 -0.45894 0.00000
|
|
45 14F+3 0.00000 -0.14019 0.16418 0.00000 0.47367
|
|
46 14F-3 0.00000 0.18649 0.73766 0.00000 0.61745
|
|
47 15G 0 0.00000 0.03786 0.17941 0.00000 -0.04902
|
|
48 15G+1 -0.03821 0.00000 0.00000 -0.05610 0.00000
|
|
49 15G-1 -0.03548 0.00000 0.00000 -0.02799 0.00000
|
|
50 15G+2 0.00000 -0.00788 -0.13031 0.00000 -0.06654
|
|
51 15G-2 0.00000 -0.06306 0.24182 0.00000 0.11772
|
|
52 15G+3 0.02915 0.00000 0.00000 -0.20032 0.00000
|
|
53 15G-3 0.01669 0.00000 0.00000 0.04383 0.00000
|
|
54 15G+4 0.00000 0.16900 -0.41845 0.00000 -0.03205
|
|
55 15G-4 0.00000 -0.08262 -0.26841 0.00000 -0.03139
|
|
56 2 O 1S 0.00000 0.00836 -0.00185 0.00000 0.00547
|
|
57 2S 0.00000 -0.01099 -0.01139 0.00000 -0.00636
|
|
58 3S 0.00000 -0.08822 -0.22385 0.00000 -0.04399
|
|
59 4S 0.00000 -0.03369 0.16822 0.00000 -0.34204
|
|
60 5S 0.00000 0.63897 -0.37746 0.00000 0.43293
|
|
61 6PX 0.00000 -0.01598 0.05218 0.00000 0.01839
|
|
62 6PY 0.00000 0.27972 -0.24738 0.00000 0.18962
|
|
63 6PZ 0.00932 0.00000 0.00000 -0.00612 0.00000
|
|
64 7PX 0.00000 0.02557 -0.13021 0.00000 -0.04083
|
|
65 7PY 0.00000 -0.46225 0.29259 0.00000 -0.35820
|
|
66 7PZ -0.01562 0.00000 0.00000 0.01159 0.00000
|
|
67 8PX 0.00000 -0.01712 0.34217 0.00000 0.22144
|
|
68 8PY 0.00000 0.34716 0.28530 0.00000 0.24788
|
|
69 8PZ 0.01767 0.00000 0.00000 -0.04714 0.00000
|
|
70 9PX 0.00000 -0.02575 0.14005 0.00000 -0.06358
|
|
71 9PY 0.00000 0.08861 0.13143 0.00000 0.15927
|
|
72 9PZ -0.00127 0.00000 0.00000 0.00879 0.00000
|
|
73 10D 0 0.00000 -0.04778 -0.21996 0.00000 -0.01592
|
|
74 10D+1 0.02804 0.00000 0.00000 0.01398 0.00000
|
|
75 10D-1 0.00046 0.00000 0.00000 -0.00383 0.00000
|
|
76 10D+2 0.00000 0.05986 -0.26499 0.00000 -0.07708
|
|
77 10D-2 0.00000 -0.00072 0.12581 0.00000 0.03261
|
|
78 11D 0 0.00000 0.05467 0.05757 0.00000 0.03918
|
|
79 11D+1 -0.01174 0.00000 0.00000 -0.00350 0.00000
|
|
80 11D-1 0.00085 0.00000 0.00000 -0.00113 0.00000
|
|
81 11D+2 0.00000 0.03583 0.01915 0.00000 0.06839
|
|
82 11D-2 0.00000 0.02127 -0.07219 0.00000 -0.01572
|
|
83 12D 0 0.00000 -0.02368 -0.25096 0.00000 -0.38755
|
|
84 12D+1 0.00895 0.00000 0.00000 -0.33902 0.00000
|
|
85 12D-1 0.01800 0.00000 0.00000 -0.02912 0.00000
|
|
86 12D+2 0.00000 0.02784 -0.59525 0.00000 0.03804
|
|
87 12D-2 0.00000 0.02209 0.35951 0.00000 0.14793
|
|
88 13F 0 0.91613 0.00000 0.00000 -0.03167 0.00000
|
|
89 13F+1 0.00000 1.06833 0.10409 0.00000 0.03537
|
|
90 13F-1 0.00000 -0.17421 0.10862 0.00000 0.83591
|
|
91 13F+2 -0.70730 0.00000 0.00000 -0.01719 0.00000
|
|
92 13F-2 0.01555 0.00000 0.00000 1.16859 0.00000
|
|
93 13F+3 0.00000 -0.24740 0.01571 0.00000 0.15640
|
|
94 13F-3 0.00000 -0.13748 0.38825 0.00000 -0.76813
|
|
95 14F 0 -0.43549 0.00000 0.00000 0.01924 0.00000
|
|
96 14F+1 0.00000 -0.51078 -0.09385 0.00000 -0.01701
|
|
97 14F-1 0.00000 0.11624 -0.24900 0.00000 -0.66305
|
|
98 14F+2 0.31899 0.00000 0.00000 0.01601 0.00000
|
|
99 14F-2 0.00458 0.00000 0.00000 -0.85610 0.00000
|
|
100 14F+3 0.00000 0.07710 -0.20470 0.00000 -0.12096
|
|
101 14F-3 0.00000 0.18415 -0.58064 0.00000 0.49465
|
|
102 15G 0 0.00000 -0.03632 0.04255 0.00000 0.17241
|
|
103 15G+1 0.00041 0.00000 0.00000 0.11630 0.00000
|
|
104 15G-1 -0.06316 0.00000 0.00000 -0.00685 0.00000
|
|
105 15G+2 0.00000 -0.06327 0.11633 0.00000 0.16881
|
|
106 15G-2 0.00000 -0.08330 -0.06500 0.00000 0.01934
|
|
107 15G+3 -0.01000 0.00000 0.00000 0.31326 0.00000
|
|
108 15G-3 0.04624 0.00000 0.00000 0.01078 0.00000
|
|
109 15G+4 0.00000 -0.16146 0.27389 0.00000 -0.14671
|
|
110 15G-4 0.00000 -0.00358 -0.27979 0.00000 -0.05454
|
|
111 3 H 1S 0.00000 0.10433 1.25815 0.00000 0.32281
|
|
112 2S 0.00000 -0.39584 -4.02558 0.00000 -1.40799
|
|
113 3S 0.00000 -0.12681 -6.43766 0.00000 -1.68356
|
|
114 4S 0.00000 0.03591 -0.25627 0.00000 0.01025
|
|
115 5PX 0.00000 -0.02325 0.36755 0.00000 0.14862
|
|
116 5PY 0.00000 -0.06767 -0.30439 0.00000 0.14117
|
|
117 5PZ -0.08281 0.00000 0.00000 0.06546 0.00000
|
|
118 6PX 0.00000 0.03091 -2.94884 0.00000 -0.96725
|
|
119 6PY 0.00000 0.31976 2.02362 0.00000 0.07688
|
|
120 6PZ 0.18476 0.00000 0.00000 -0.19317 0.00000
|
|
121 7PX 0.00000 0.07631 -1.97913 0.00000 -0.71113
|
|
122 7PY 0.00000 -0.02057 1.50223 0.00000 0.02461
|
|
123 7PZ 0.14070 0.00000 0.00000 -0.07465 0.00000
|
|
124 8D 0 0.00000 0.03766 0.40100 0.00000 0.10072
|
|
125 8D+1 -0.02486 0.00000 0.00000 0.04218 0.00000
|
|
126 8D-1 0.02437 0.00000 0.00000 0.05485 0.00000
|
|
127 8D+2 0.00000 0.08885 -0.40181 0.00000 -0.02406
|
|
128 8D-2 0.00000 0.08102 0.64580 0.00000 0.15787
|
|
129 9D 0 0.00000 -0.04402 0.56877 0.00000 0.04045
|
|
130 9D+1 0.12268 0.00000 0.00000 -0.14452 0.00000
|
|
131 9D-1 -0.13744 0.00000 0.00000 -0.01507 0.00000
|
|
132 9D+2 0.00000 0.13548 -0.23115 0.00000 -0.47778
|
|
133 9D-2 0.00000 -0.01332 0.89573 0.00000 -0.00289
|
|
134 10F 0 -0.03813 0.00000 0.00000 -0.01172 0.00000
|
|
135 10F+1 0.00000 -0.02009 0.24897 0.00000 0.04799
|
|
136 10F-1 0.00000 -0.01449 -0.17720 0.00000 0.02820
|
|
137 10F+2 -0.02344 0.00000 0.00000 -0.02063 0.00000
|
|
138 10F-2 -0.04722 0.00000 0.00000 0.02443 0.00000
|
|
139 10F+3 0.00000 0.08197 0.02784 0.00000 -0.12234
|
|
140 10F-3 0.00000 -0.03930 0.39538 0.00000 0.11337
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 12.31940 12.51131 12.66097 12.72873 13.22901
|
|
1 1 C 1S 0.00000 0.04598 0.00000 0.01625 0.02554
|
|
2 2S 0.00000 0.04110 0.00000 0.00266 0.16860
|
|
3 3S 0.00000 0.31937 0.00000 0.12866 1.97190
|
|
4 4S 0.00000 -0.82568 0.00000 -0.92965 -0.44750
|
|
5 5S 0.00000 0.11875 0.00000 -0.53182 0.36015
|
|
6 6PX 0.00000 -0.02491 0.00000 -0.08277 -0.00190
|
|
7 6PY 0.00000 0.09783 0.00000 0.01127 -0.38307
|
|
8 6PZ 0.10668 0.00000 0.00695 0.00000 0.00000
|
|
9 7PX 0.00000 -0.13804 0.00000 0.14788 0.01184
|
|
10 7PY 0.00000 -0.31335 0.00000 0.02649 -0.60151
|
|
11 7PZ -0.47973 0.00000 -0.01630 0.00000 0.00000
|
|
12 8PX 0.00000 -0.84769 0.00000 0.79496 -0.64273
|
|
13 8PY 0.00000 0.22129 0.00000 -0.56006 2.05173
|
|
14 8PZ -0.82834 0.00000 0.04481 0.00000 0.00000
|
|
15 9PX 0.00000 -0.21074 0.00000 0.20259 -0.16783
|
|
16 9PY 0.00000 0.06282 0.00000 -0.20005 0.00389
|
|
17 9PZ -0.05278 0.00000 0.02476 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01349 0.00000 0.05757 -0.21792
|
|
19 10D+1 0.01721 0.00000 -0.03480 0.00000 0.00000
|
|
20 10D-1 0.01194 0.00000 0.00878 0.00000 0.00000
|
|
21 10D+2 0.00000 0.01628 0.00000 0.10722 -0.37025
|
|
22 10D-2 0.00000 -0.02346 0.00000 0.00971 0.01800
|
|
23 11D 0 0.00000 0.19440 0.00000 -0.00331 0.49461
|
|
24 11D+1 -0.09331 0.00000 0.09327 0.00000 0.00000
|
|
25 11D-1 0.91685 0.00000 -0.02007 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.16768 0.00000 -0.49224 0.93635
|
|
27 11D-2 0.00000 1.23603 0.00000 0.23677 -0.12826
|
|
28 12D 0 0.00000 0.04794 0.00000 0.25390 0.20690
|
|
29 12D+1 -0.00730 0.00000 -0.18128 0.00000 0.00000
|
|
30 12D-1 0.40893 0.00000 0.07620 0.00000 0.00000
|
|
31 12D+2 0.00000 0.27224 0.00000 -0.35152 0.70911
|
|
32 12D-2 0.00000 0.61272 0.00000 0.46195 -0.11000
|
|
33 13F 0 0.04966 0.00000 0.01305 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.05766 0.00000 -0.04701 -0.00292
|
|
35 13F-1 0.00000 0.05671 0.00000 0.07265 -0.24532
|
|
36 13F+2 0.11655 0.00000 -0.01461 0.00000 0.00000
|
|
37 13F-2 -0.03288 0.00000 -0.07086 0.00000 0.00000
|
|
38 13F+3 0.00000 0.10376 0.00000 0.05353 0.02751
|
|
39 13F-3 0.00000 -0.08673 0.00000 -0.13125 -0.29893
|
|
40 14F 0 0.19326 0.00000 -0.01822 0.00000 0.00000
|
|
41 14F+1 0.00000 0.08215 0.00000 -0.10772 0.06343
|
|
42 14F-1 0.00000 -0.00269 0.00000 0.04500 -0.49944
|
|
43 14F+2 0.32269 0.00000 0.08786 0.00000 0.00000
|
|
44 14F-2 -0.06673 0.00000 -0.02375 0.00000 0.00000
|
|
45 14F+3 0.00000 0.43400 0.00000 0.36331 0.13322
|
|
46 14F-3 0.00000 -0.40005 0.00000 -0.24971 -0.53965
|
|
47 15G 0 0.00000 0.00494 0.00000 0.08952 -0.15709
|
|
48 15G+1 0.03522 0.00000 -0.05241 0.00000 0.00000
|
|
49 15G-1 0.04165 0.00000 0.02485 0.00000 0.00000
|
|
50 15G+2 0.00000 0.04030 0.00000 0.16907 -0.24873
|
|
51 15G-2 0.00000 -0.00624 0.00000 0.02187 0.02757
|
|
52 15G+3 -0.00928 0.00000 -0.20649 0.00000 0.00000
|
|
53 15G-3 0.11143 0.00000 0.00004 0.00000 0.00000
|
|
54 15G+4 0.00000 0.04115 0.00000 -0.25075 -0.44023
|
|
55 15G-4 0.00000 0.27367 0.00000 0.22885 0.01968
|
|
56 2 O 1S 0.00000 0.00058 0.00000 -0.00485 -0.06890
|
|
57 2S 0.00000 -0.00132 0.00000 0.00660 0.05478
|
|
58 3S 0.00000 -0.02227 0.00000 0.10746 0.40247
|
|
59 4S 0.00000 0.42552 0.00000 -0.24508 2.31111
|
|
60 5S 0.00000 0.11162 0.00000 -0.13558 -1.07415
|
|
61 6PX 0.00000 0.46251 0.00000 0.12495 0.02043
|
|
62 6PY 0.00000 -0.02871 0.00000 -0.00317 -1.03527
|
|
63 6PZ 0.38727 0.00000 0.01575 0.00000 0.00000
|
|
64 7PX 0.00000 -0.90916 0.00000 -0.24242 -0.04387
|
|
65 7PY 0.00000 0.06315 0.00000 0.01497 2.30330
|
|
66 7PZ -0.75652 0.00000 -0.02995 0.00000 0.00000
|
|
67 8PX 0.00000 1.49146 0.00000 0.37502 0.11232
|
|
68 8PY 0.00000 0.05504 0.00000 -0.13583 -1.18611
|
|
69 8PZ 1.28927 0.00000 0.05731 0.00000 0.00000
|
|
70 9PX 0.00000 0.53955 0.00000 0.07290 0.07965
|
|
71 9PY 0.00000 -0.02265 0.00000 0.02130 -0.49373
|
|
72 9PZ 0.41100 0.00000 0.01357 0.00000 0.00000
|
|
73 10D 0 0.00000 0.27131 0.00000 -1.14221 -0.16475
|
|
74 10D+1 -0.01370 0.00000 1.35509 0.00000 0.00000
|
|
75 10D-1 0.06552 0.00000 -0.00507 0.00000 0.00000
|
|
76 10D+2 0.00000 -0.05019 0.00000 0.65370 -0.28562
|
|
77 10D-2 0.00000 -0.00323 0.00000 -0.02036 0.03517
|
|
78 11D 0 0.00000 -0.21706 0.00000 0.98337 -0.13440
|
|
79 11D+1 0.01117 0.00000 -1.13225 0.00000 0.00000
|
|
80 11D-1 -0.12693 0.00000 -0.00096 0.00000 0.00000
|
|
81 11D+2 0.00000 0.04864 0.00000 -0.55211 -0.23591
|
|
82 11D-2 0.00000 -0.12528 0.00000 -0.04138 -0.04299
|
|
83 12D 0 0.00000 0.19756 0.00000 -0.33211 0.63270
|
|
84 12D+1 -0.02262 0.00000 0.39195 0.00000 0.00000
|
|
85 12D-1 1.16212 0.00000 0.02301 0.00000 0.00000
|
|
86 12D+2 0.00000 -0.00998 0.00000 0.16502 1.04680
|
|
87 12D-2 0.00000 1.28196 0.00000 0.21463 0.11203
|
|
88 13F 0 0.71256 0.00000 -0.01258 0.00000 0.00000
|
|
89 13F+1 0.00000 0.28077 0.00000 0.01800 0.00447
|
|
90 13F-1 0.00000 -0.08823 0.00000 0.04078 -0.55786
|
|
91 13F+2 0.93211 0.00000 0.02323 0.00000 0.00000
|
|
92 13F-2 0.03003 0.00000 -0.04244 0.00000 0.00000
|
|
93 13F+3 0.00000 1.09924 0.00000 0.20516 0.03444
|
|
94 13F-3 0.00000 0.09661 0.00000 -0.01494 -0.73815
|
|
95 14F 0 -0.67981 0.00000 0.01583 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.28129 0.00000 -0.00781 -0.00365
|
|
97 14F-1 0.00000 0.11165 0.00000 0.05936 0.57656
|
|
98 14F+2 -0.87848 0.00000 -0.01705 0.00000 0.00000
|
|
99 14F-2 -0.02770 0.00000 -0.07730 0.00000 0.00000
|
|
100 14F+3 0.00000 -1.06009 0.00000 -0.14631 -0.03418
|
|
101 14F-3 0.00000 -0.06651 0.00000 -0.12302 0.71841
|
|
102 15G 0 0.00000 -0.02129 0.00000 -0.07613 -0.08692
|
|
103 15G+1 0.00093 0.00000 0.04984 0.00000 0.00000
|
|
104 15G-1 -0.28143 0.00000 0.01215 0.00000 0.00000
|
|
105 15G+2 0.00000 -0.02063 0.00000 -0.05726 -0.12216
|
|
106 15G-2 0.00000 -0.13329 0.00000 0.00334 0.00446
|
|
107 15G+3 0.01152 0.00000 0.13444 0.00000 0.00000
|
|
108 15G-3 -0.23238 0.00000 -0.01061 0.00000 0.00000
|
|
109 15G+4 0.00000 0.03650 0.00000 0.17984 -0.12546
|
|
110 15G-4 0.00000 -0.28011 0.00000 -0.02072 -0.00337
|
|
111 3 H 1S 0.00000 -0.13421 0.00000 -0.16779 0.02343
|
|
112 2S 0.00000 0.83025 0.00000 0.57182 -0.17148
|
|
113 3S 0.00000 -0.08424 0.00000 1.43287 -0.99421
|
|
114 4S 0.00000 -0.11170 0.00000 0.18668 -0.08841
|
|
115 5PX 0.00000 0.09012 0.00000 0.00954 0.00930
|
|
116 5PY 0.00000 -0.05038 0.00000 0.12243 0.03546
|
|
117 5PZ 0.02827 0.00000 -0.00276 0.00000 0.00000
|
|
118 6PX 0.00000 0.24993 0.00000 0.07573 -0.23090
|
|
119 6PY 0.00000 -0.39033 0.00000 -0.67391 -0.06466
|
|
120 6PZ -0.13560 0.00000 0.03890 0.00000 0.00000
|
|
121 7PX 0.00000 0.02584 0.00000 0.26452 -0.24749
|
|
122 7PY 0.00000 0.19691 0.00000 -0.35553 0.24703
|
|
123 7PZ -0.03265 0.00000 -0.16482 0.00000 0.00000
|
|
124 8D 0 0.00000 -0.08479 0.00000 -0.06093 0.01643
|
|
125 8D+1 -0.03878 0.00000 0.04540 0.00000 0.00000
|
|
126 8D-1 0.04697 0.00000 -0.01669 0.00000 0.00000
|
|
127 8D+2 0.00000 -0.01379 0.00000 -0.12560 -0.05269
|
|
128 8D-2 0.00000 -0.16826 0.00000 -0.13175 0.00612
|
|
129 9D 0 0.00000 0.08900 0.00000 -0.00122 0.02686
|
|
130 9D+1 -0.06449 0.00000 -0.00233 0.00000 0.00000
|
|
131 9D-1 0.04550 0.00000 0.08523 0.00000 0.00000
|
|
132 9D+2 0.00000 0.02700 0.00000 -0.23024 -0.09118
|
|
133 9D-2 0.00000 -0.14100 0.00000 -0.20554 0.00931
|
|
134 10F 0 0.00782 0.00000 -0.01440 0.00000 0.00000
|
|
135 10F+1 0.00000 0.04734 0.00000 0.02625 0.00201
|
|
136 10F-1 0.00000 -0.02809 0.00000 0.02616 -0.00564
|
|
137 10F+2 -0.01538 0.00000 0.07613 0.00000 0.00000
|
|
138 10F-2 0.07714 0.00000 0.03113 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.05414 0.00000 -0.16899 -0.03590
|
|
140 10F-3 0.00000 -0.15003 0.00000 -0.02414 0.03334
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 13.87654 14.06035 14.43348 24.74762 42.63097
|
|
1 1 C 1S 0.00000 0.03991 0.28015 2.22574 -0.19014
|
|
2 2S 0.00000 0.05051 0.19749 3.52443 -0.38986
|
|
3 3S 0.00000 0.38111 0.03710 3.88980 -0.60705
|
|
4 4S 0.00000 -1.24034 -3.07203 2.58301 -2.36593
|
|
5 5S 0.00000 -0.04375 -0.57322 0.53941 0.06620
|
|
6 6PX 0.00000 0.32491 0.19936 0.17109 -0.00237
|
|
7 6PY 0.00000 -0.04426 -0.71039 0.25238 -0.10639
|
|
8 6PZ 0.29997 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.89292 -0.85727 -0.90114 0.00932
|
|
10 7PY 0.00000 0.21902 3.24748 -1.59731 1.06409
|
|
11 7PZ -0.75723 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -1.06203 -0.43313 0.11817 -0.10064
|
|
13 8PY 0.00000 0.61514 3.35883 -1.23787 1.30529
|
|
14 8PZ -0.95769 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.04932 -0.08978 -0.10835 -0.06189
|
|
16 9PY 0.00000 0.04561 0.31277 -0.02215 -0.06164
|
|
17 9PZ 0.05924 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.07347 0.13563 -0.21051 0.05600
|
|
19 10D+1 0.02502 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.15770 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.01063 0.37537 -0.16329 0.09654
|
|
22 10D-2 0.00000 -0.26294 -0.03300 -0.06752 -0.01509
|
|
23 11D 0 0.00000 0.30367 0.45722 -0.88445 0.31964
|
|
24 11D+1 -0.13461 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 1.77514 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.29494 1.73768 -0.94846 0.57506
|
|
27 11D-2 0.00000 2.02184 -1.04457 -0.74004 0.09299
|
|
28 12D 0 0.00000 0.08425 0.29811 0.08098 0.07164
|
|
29 12D+1 -0.03547 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.33862 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.05728 0.67500 -0.03092 0.26338
|
|
32 12D-2 0.00000 0.38212 -0.15918 0.13014 -0.02881
|
|
33 13F 0 0.37659 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.18046 0.14061 0.12667 -0.00036
|
|
35 13F-1 0.00000 -0.03587 -0.46816 0.15553 -0.02274
|
|
36 13F+2 0.52393 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.03204 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.61432 0.00925 0.03509 -0.00536
|
|
39 13F-3 0.00000 -0.02164 -0.21496 0.53356 -0.04129
|
|
40 14F 0 0.44568 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.17463 0.01212 -0.05836 0.00817
|
|
42 14F-1 0.00000 -0.06324 -0.31383 0.05629 0.00087
|
|
43 14F+2 0.68525 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.05013 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.95544 -0.18025 -0.07310 -0.09714
|
|
46 14F-3 0.00000 -0.13857 -0.27984 -0.02801 -0.00428
|
|
47 15G 0 0.00000 -0.05899 -0.01198 0.08551 0.04911
|
|
48 15G+1 0.04210 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.48564 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.03939 -0.11905 0.06956 0.06814
|
|
51 15G-2 0.00000 -0.27549 0.11408 0.07492 -0.01494
|
|
52 15G+3 0.01769 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.36901 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.02383 -0.24566 -0.00328 0.16363
|
|
55 15G-4 0.00000 -0.69714 0.05078 0.06188 -0.03379
|
|
56 2 O 1S 0.00000 0.00184 0.03524 -0.10779 -2.17484
|
|
57 2S 0.00000 -0.00571 -0.07541 -0.04549 -3.07321
|
|
58 3S 0.00000 -0.16605 -1.55305 1.11903 -3.14548
|
|
59 4S 0.00000 0.76081 4.58926 -2.53405 3.44263
|
|
60 5S 0.00000 0.55256 2.99260 -2.13445 1.02153
|
|
61 6PX 0.00000 -0.00625 -0.02860 -0.01055 -0.00207
|
|
62 6PY 0.00000 -0.04024 -0.25382 0.04879 0.11823
|
|
63 6PZ 0.01944 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -0.22846 0.09455 0.04664 0.00470
|
|
65 7PY 0.00000 0.06612 0.10016 0.29692 -0.61524
|
|
66 7PZ -0.25789 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 2.17319 -0.46804 -0.28418 -0.01511
|
|
68 8PY 0.00000 0.57623 3.92940 -3.11563 2.24329
|
|
69 8PZ 1.94978 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.18424 -0.02983 0.04463 0.01888
|
|
71 9PY 0.00000 0.15282 0.64343 -0.70376 0.47821
|
|
72 9PZ 0.16013 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.06834 0.65554 -0.19869 0.07600
|
|
74 10D+1 -0.00323 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 -1.38474 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.10816 1.18170 -0.31371 0.11899
|
|
77 10D-2 0.00000 -1.38860 0.15882 0.03036 -0.00161
|
|
78 11D 0 0.00000 -0.11634 -1.00234 0.49320 -0.15402
|
|
79 11D+1 0.00410 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 1.74232 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 -0.19288 -1.79748 0.78643 -0.23450
|
|
82 11D-2 0.00000 1.84865 -0.23097 -0.08766 0.00847
|
|
83 12D 0 0.00000 -0.06351 -0.37471 0.64658 -0.43355
|
|
84 12D+1 0.00679 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.83582 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 -0.06126 -0.66622 1.10325 -0.77530
|
|
87 12D-2 0.00000 0.95621 -0.27120 -0.19867 0.01213
|
|
88 13F 0 -0.01528 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.02478 -0.01753 -0.01076 0.00110
|
|
90 13F-1 0.00000 -0.02172 -0.16198 0.01375 0.03271
|
|
91 13F+2 -0.01040 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 -0.00425 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.04942 -0.04470 -0.01519 -0.00047
|
|
94 13F-3 0.00000 -0.05755 -0.19736 0.03003 0.04578
|
|
95 14F 0 -0.58296 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.24294 0.06278 0.04669 -0.00854
|
|
97 14F-1 0.00000 -0.04050 -0.37270 0.50369 -0.24172
|
|
98 14F+2 -0.75965 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.01484 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.99534 0.19612 0.11356 -0.01811
|
|
101 14F-3 0.00000 0.01213 -0.53850 0.57492 -0.29649
|
|
102 15G 0 0.00000 0.02526 0.15081 -0.11104 0.03508
|
|
103 15G+1 -0.00601 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 -0.42556 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.02600 0.23306 -0.15964 0.04921
|
|
106 15G-2 0.00000 -0.19956 0.02878 0.01207 -0.00458
|
|
107 15G+3 -0.01083 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.36969 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 -0.00227 0.32574 -0.19315 0.05128
|
|
110 15G-4 0.00000 -0.54118 0.03778 0.00590 -0.00608
|
|
111 3 H 1S 0.00000 -0.05762 0.41800 0.28956 0.00051
|
|
112 2S 0.00000 0.26245 -1.09598 -0.56498 0.06079
|
|
113 3S 0.00000 -0.04153 -1.47644 -0.73139 -0.16340
|
|
114 4S 0.00000 -0.01803 0.00982 -0.07255 -0.03227
|
|
115 5PX 0.00000 0.01191 0.22311 0.24801 0.00756
|
|
116 5PY 0.00000 0.07391 -0.13996 -0.13070 -0.01054
|
|
117 5PZ 0.05312 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.11190 -1.15857 -1.00046 0.08356
|
|
119 6PY 0.00000 -0.16547 0.73021 0.51710 0.06153
|
|
120 6PZ -0.15645 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00000 -0.10304 -0.48193 -0.34145 0.03347
|
|
122 7PY 0.00000 0.03572 0.37668 0.25539 0.11120
|
|
123 7PZ -0.07316 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 -0.03513 0.13531 0.08023 0.00497
|
|
125 8D+1 -0.02036 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.01781 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.05394 -0.11156 -0.05398 0.03708
|
|
128 8D-2 0.00000 0.09990 0.17761 0.10525 0.00135
|
|
129 9D 0 0.00000 0.01594 0.30114 0.34912 -0.01433
|
|
130 9D+1 -0.10827 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.11875 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 -0.00139 -0.22472 -0.32971 0.08170
|
|
133 9D-2 0.00000 0.02241 0.49857 0.49341 0.03527
|
|
134 10F 0 0.05488 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.01547 0.16358 0.18690 0.00600
|
|
136 10F-1 0.00000 -0.03380 -0.09265 -0.10094 -0.00083
|
|
137 10F+2 -0.03674 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.03484 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.08204 0.00308 0.01267 0.04509
|
|
140 10F-3 0.00000 0.13951 0.22805 0.23539 -0.01488
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40829
|
|
2 2S -0.28111 0.20848
|
|
3 3S -0.01912 0.04277 0.05997
|
|
4 4S -0.06716 0.10825 0.12204 0.31486
|
|
5 5S -0.03037 0.05137 0.05472 0.21114 0.20922
|
|
6 6PX -0.00390 0.00660 0.00653 0.03573 0.04537
|
|
7 6PY -0.00241 0.00418 0.00307 0.03208 0.03677
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00712 0.01257 0.01272 0.07065 0.09032
|
|
10 7PY -0.00508 0.00887 0.00692 0.06448 0.07289
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00892 0.01687 0.01834 0.09085 0.10989
|
|
13 8PY -0.01132 0.01877 0.01849 0.08752 0.08567
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00632 0.01103 0.01173 0.05105 0.05651
|
|
16 9PY -0.00701 0.01190 0.01311 0.04559 0.04166
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00046 -0.00076 -0.00101 -0.00063 0.00113
|
|
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 0.00036 -0.00062 -0.00094 0.00028 0.00184
|
|
22 10D-2 -0.00005 0.00014 0.00006 0.00215 0.00384
|
|
23 11D 0 0.00104 -0.00201 -0.00268 -0.00452 -0.00129
|
|
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 0.00057 -0.00128 -0.00208 -0.00055 0.00218
|
|
27 11D-2 0.00001 -0.00013 -0.00054 0.00287 0.00740
|
|
28 12D 0 0.00153 -0.00226 -0.00213 -0.00880 -0.00946
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00010 -0.00015 -0.00020 0.00026 0.00008
|
|
32 12D-2 0.00032 -0.00010 0.00000 0.00312 0.00607
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00003 0.00006 0.00008 0.00018 0.00006
|
|
35 13F-1 -0.00011 0.00024 0.00038 0.00018 -0.00039
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00004 0.00008 0.00006 0.00050 0.00071
|
|
39 13F-3 -0.00024 0.00056 0.00085 0.00098 -0.00021
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00022 0.00031 0.00028 0.00109 0.00109
|
|
42 14F-1 -0.00004 0.00011 0.00020 -0.00016 -0.00051
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00024 0.00032 0.00030 0.00066 0.00038
|
|
46 14F-3 -0.00105 0.00173 0.00197 0.00509 0.00389
|
|
47 15G 0 -0.00003 0.00008 0.00014 0.00017 0.00002
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00005 0.00012 0.00020 0.00013 -0.00017
|
|
51 15G-2 0.00000 0.00004 0.00006 0.00028 0.00030
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00005 0.00010 0.00018 -0.00020 -0.00059
|
|
55 15G-4 0.00002 0.00003 0.00008 0.00028 0.00026
|
|
56 2 O 1S 0.00184 -0.00260 -0.00289 0.00232 0.00208
|
|
57 2S -0.00309 0.00430 0.00469 -0.00488 -0.00441
|
|
58 3S -0.00300 0.00401 0.00416 -0.00770 -0.00570
|
|
59 4S -0.00392 0.00404 0.00293 -0.02491 -0.01478
|
|
60 5S 0.00893 -0.01548 -0.01865 -0.05952 -0.03895
|
|
61 6PX 0.00171 -0.00302 -0.00234 -0.02221 -0.03355
|
|
62 6PY -0.00780 0.01279 0.01739 0.01177 -0.01841
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00323 -0.00567 -0.00441 -0.04110 -0.06179
|
|
65 7PY -0.01434 0.02350 0.03194 0.02171 -0.03353
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00390 -0.00713 -0.00561 -0.05396 -0.08163
|
|
68 8PY -0.01612 0.02608 0.03590 0.01663 -0.04965
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00594 -0.01037 -0.00950 -0.06266 -0.08510
|
|
71 9PY -0.00355 0.00580 0.00982 -0.01212 -0.04022
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00013 -0.00022 -0.00030 -0.00020 0.00029
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00027 -0.00045 -0.00059 -0.00062 0.00025
|
|
77 10D-2 -0.00003 0.00007 0.00009 0.00034 0.00033
|
|
78 11D 0 0.00065 -0.00105 -0.00138 -0.00105 0.00113
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00110 -0.00185 -0.00249 -0.00192 0.00194
|
|
82 11D-2 -0.00033 0.00050 0.00052 0.00196 0.00194
|
|
83 12D 0 0.00050 -0.00074 -0.00111 0.00154 0.00439
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00140 -0.00216 -0.00293 -0.00039 0.00517
|
|
87 12D-2 -0.00016 0.00011 0.00011 -0.00098 -0.00217
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00001 -0.00001 -0.00001 -0.00007 -0.00009
|
|
90 13F-1 0.00001 -0.00005 -0.00010 0.00000 0.00017
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00003 -0.00006 -0.00007 -0.00027 -0.00026
|
|
94 13F-3 0.00005 -0.00013 -0.00021 -0.00014 0.00018
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00002 0.00000 0.00002 0.00009 0.00011
|
|
97 14F-1 0.00018 -0.00028 -0.00039 0.00008 0.00084
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00009 -0.00006 -0.00002 0.00023 0.00047
|
|
101 14F-3 0.00028 -0.00049 -0.00070 -0.00020 0.00100
|
|
102 15G 0 0.00001 0.00000 0.00003 -0.00008 -0.00015
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00002 0.00000 0.00004 -0.00011 -0.00022
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00004 0.00005
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00003 0.00001 0.00007 -0.00011 -0.00027
|
|
110 15G-4 0.00001 0.00000 0.00000 0.00006 0.00010
|
|
111 3 H 1S -0.00293 0.00473 0.00588 0.00582 -0.00869
|
|
112 2S -0.00733 0.01178 0.01476 0.01234 -0.02630
|
|
113 3S 0.00085 -0.00060 0.00415 -0.05525 -0.11723
|
|
114 4S 0.00529 -0.00929 -0.00925 -0.05199 -0.06751
|
|
115 5PX -0.00042 0.00070 0.00082 0.00205 0.00115
|
|
116 5PY 0.00020 -0.00030 -0.00036 -0.00057 0.00003
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX -0.00098 0.00160 0.00197 0.00251 -0.00174
|
|
119 6PY 0.00018 -0.00032 -0.00064 0.00209 0.00555
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00088 -0.00090 -0.00017 -0.00703 -0.01258
|
|
122 7PY -0.00092 0.00121 0.00067 0.00865 0.01317
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00006 -0.00010 -0.00012 -0.00019 0.00003
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 -0.00008 0.00013 0.00015 0.00041 0.00028
|
|
128 8D-2 0.00007 -0.00013 -0.00018 -0.00021 0.00015
|
|
129 9D 0 -0.00001 0.00000 -0.00008 0.00072 0.00145
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.00002 -0.00002 -0.00007 -0.00011 -0.00022
|
|
133 9D-2 -0.00008 0.00010 -0.00004 0.00173 0.00316
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.00002 0.00002 0.00002 0.00012 0.00018
|
|
136 10F-1 0.00002 -0.00001 0.00000 -0.00006 -0.00011
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00003 0.00001 -0.00002 0.00001 0.00007
|
|
140 10F-3 -0.00006 0.00006 0.00003 0.00022 0.00035
|
|
6 7 8 9 10
|
|
6 6PX 0.01865
|
|
7 6PY 0.00372 0.01679
|
|
8 6PZ 0.00000 0.00000 0.00622
|
|
9 7PX 0.03729 0.00732 0.00000 0.07455
|
|
10 7PY 0.00761 0.03258 0.00000 0.01498 0.06323
|
|
11 7PZ 0.00000 0.00000 0.01244 0.00000 0.00000
|
|
12 8PX 0.04372 0.00987 0.00000 0.08739 0.02009
|
|
13 8PY 0.01114 0.02943 0.00000 0.02199 0.05740
|
|
14 8PZ 0.00000 0.00000 0.01505 0.00000 0.00000
|
|
15 9PX 0.01789 0.00696 0.00000 0.03572 0.01396
|
|
16 9PY 0.00920 0.00665 0.00000 0.01831 0.01323
|
|
17 9PZ 0.00000 0.00000 0.00571 0.00000 0.00000
|
|
18 10D 0 0.00036 0.00062 0.00000 0.00072 0.00120
|
|
19 10D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
21 10D+2 0.00004 0.00149 0.00000 0.00008 0.00287
|
|
22 10D-2 0.00084 0.00006 0.00000 0.00168 0.00015
|
|
23 11D 0 0.00016 0.00033 0.00000 0.00034 0.00060
|
|
24 11D+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00235 0.00000 0.00000
|
|
26 11D+2 -0.00045 0.00276 0.00000 -0.00092 0.00529
|
|
27 11D-2 0.00144 -0.00052 0.00000 0.00290 -0.00095
|
|
28 12D 0 -0.00173 -0.00141 0.00000 -0.00345 -0.00280
|
|
29 12D+1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
31 12D+2 -0.00069 0.00050 0.00000 -0.00139 0.00095
|
|
32 12D-2 0.00159 -0.00021 0.00000 0.00318 -0.00035
|
|
33 13F 0 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
34 13F+1 -0.00011 0.00005 0.00000 -0.00022 0.00009
|
|
35 13F-1 0.00000 -0.00040 0.00000 0.00000 -0.00078
|
|
36 13F+2 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
38 13F+3 -0.00016 0.00007 0.00000 -0.00032 0.00015
|
|
39 13F-3 -0.00007 -0.00040 0.00000 -0.00015 -0.00077
|
|
40 14F 0 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
41 14F+1 0.00009 0.00019 0.00000 0.00019 0.00038
|
|
42 14F-1 -0.00002 -0.00032 0.00000 -0.00004 -0.00061
|
|
43 14F+2 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
45 14F+3 -0.00039 -0.00002 0.00000 -0.00078 -0.00004
|
|
46 14F-3 0.00077 0.00021 0.00000 0.00153 0.00046
|
|
47 15G 0 0.00003 -0.00009 0.00000 0.00005 -0.00017
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
50 15G+2 0.00001 -0.00018 0.00000 0.00002 -0.00035
|
|
51 15G-2 0.00012 0.00006 0.00000 0.00025 0.00011
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
54 15G+4 -0.00006 -0.00033 0.00000 -0.00013 -0.00064
|
|
55 15G-4 0.00029 0.00005 0.00000 0.00057 0.00009
|
|
56 2 O 1S 0.00054 0.00452 0.00000 0.00108 0.00842
|
|
57 2S -0.00100 -0.00793 0.00000 -0.00201 -0.01489
|
|
58 3S -0.00118 -0.00886 0.00000 -0.00237 -0.01674
|
|
59 4S -0.00374 -0.01617 0.00000 -0.00747 -0.03057
|
|
60 5S -0.01042 -0.00698 0.00000 -0.02075 -0.01362
|
|
61 6PX 0.00045 -0.00180 0.00000 0.00089 -0.00371
|
|
62 6PY -0.00127 -0.01510 0.00000 -0.00252 -0.02906
|
|
63 6PZ 0.00000 0.00000 0.01148 0.00000 0.00000
|
|
64 7PX 0.00074 -0.00337 0.00000 0.00147 -0.00694
|
|
65 7PY -0.00228 -0.02768 0.00000 -0.00454 -0.05327
|
|
66 7PZ 0.00000 0.00000 0.02104 0.00000 0.00000
|
|
67 8PX -0.00002 -0.00450 0.00000 -0.00006 -0.00926
|
|
68 8PY -0.00471 -0.03512 0.00000 -0.00936 -0.06768
|
|
69 8PZ 0.00000 0.00000 0.02721 0.00000 0.00000
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114 4S -0.00010 0.00002 0.00000 0.00000 0.00002
|
|
115 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.00007 -0.00001 0.00000 0.00000 -0.00001
|
|
123 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 15G-2 0.00000
|
|
107 15G+3 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
112 2S -0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
113 3S -0.00005 0.00000 0.00000 0.00001 -0.00010
|
|
114 4S -0.00003 0.00000 0.00000 0.00003 -0.00007
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
122 7PY 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 3 H 1S 0.00557
|
|
112 2S 0.01509 0.04093
|
|
113 3S 0.02747 0.07557 0.16762
|
|
114 4S 0.00969 0.02707 0.07045 0.03307
|
|
115 5PX 0.00023 0.00059 0.00054 -0.00002 0.00002
|
|
116 5PY -0.00017 -0.00045 -0.00069 -0.00018 -0.00001
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00145 0.00392 0.00698 0.00238 0.00006
|
|
119 6PY -0.00127 -0.00349 -0.00742 -0.00299 -0.00003
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00242 0.00670 0.01606 0.00709 0.00003
|
|
122 7PY -0.00174 -0.00487 -0.01293 -0.00603 0.00001
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.00007 -0.00018 -0.00031 -0.00010 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00002 0.00006 0.00000 -0.00004 0.00000
|
|
128 8D-2 -0.00011 -0.00029 -0.00052 -0.00018 0.00000
|
|
129 9D 0 -0.00024 -0.00066 -0.00156 -0.00067 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00018 0.00049 0.00095 0.00038 0.00001
|
|
133 9D-2 -0.00053 -0.00146 -0.00352 -0.00154 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.00004 -0.00010 -0.00022 -0.00010 0.00000
|
|
136 10F-1 0.00002 0.00005 0.00012 0.00005 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00001 -0.00004 -0.00009 -0.00004 0.00000
|
|
140 10F-3 -0.00006 -0.00017 -0.00043 -0.00020 0.00000
|
|
116 117 118 119 120
|
|
116 5PY 0.00001
|
|
117 5PZ 0.00000 0.00000
|
|
118 6PX -0.00004 0.00000 0.00038
|
|
119 6PY 0.00004 0.00000 -0.00032 0.00037
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
121 7PX -0.00005 0.00000 0.00062 -0.00068 0.00000
|
|
122 7PY 0.00004 0.00000 -0.00044 0.00058 0.00000
|
|
123 7PZ 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
124 8D 0 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.00003 0.00003 0.00000
|
|
129 9D 0 0.00001 0.00000 -0.00006 0.00008 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00005 -0.00003 0.00000
|
|
133 9D-2 0.00001 0.00000 -0.00013 0.00017 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.00002 0.00002 0.00000
|
|
121 122 123 124 125
|
|
121 7PX 0.00161
|
|
122 7PY -0.00131 0.00117
|
|
123 7PZ 0.00000 0.00000 0.00003
|
|
124 8D 0 -0.00003 0.00002 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
128 8D-2 -0.00005 0.00003 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.00015 0.00013 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
132 9D+2 0.00009 -0.00005 0.00000 0.00000 0.00000
|
|
133 9D-2 -0.00034 0.00030 0.00000 0.00001 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.00002 0.00002 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.00004 0.00004 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 8D-1 0.00000
|
|
127 8D+2 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00001 0.00004 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 9D-1 0.00000
|
|
132 9D+2 0.00000 0.00001
|
|
133 9D-2 0.00000 -0.00001 0.00008
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 10F-1 0.00000
|
|
137 10F+2 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40575
|
|
2 2S -0.27673 0.20095
|
|
3 3S -0.01453 0.03488 0.05171
|
|
4 4S -0.04705 0.07362 0.08579 0.15570
|
|
5 5S -0.00819 0.01318 0.01474 0.03563 0.01568
|
|
6 6PX 0.00165 -0.00296 -0.00348 -0.00821 -0.00309
|
|
7 6PY 0.00050 -0.00084 -0.00218 0.00899 0.01131
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00396 -0.00651 -0.00725 -0.01703 -0.00637
|
|
10 7PY 0.00075 -0.00117 -0.00359 0.01834 0.02201
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00433 -0.00594 -0.00555 -0.01401 -0.00574
|
|
13 8PY -0.00383 0.00587 0.00498 0.02821 0.02028
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00016 -0.00013 0.00004 -0.00027 -0.00009
|
|
16 9PY -0.00255 0.00422 0.00507 0.01026 0.00271
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00059 -0.00098 -0.00124 -0.00165 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 0.00048 -0.00083 -0.00116 -0.00068 0.00078
|
|
22 10D-2 0.00048 -0.00078 -0.00091 -0.00210 -0.00084
|
|
23 11D 0 0.00095 -0.00186 -0.00252 -0.00383 -0.00053
|
|
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 0.00065 -0.00142 -0.00223 -0.00120 0.00147
|
|
27 11D-2 0.00116 -0.00212 -0.00262 -0.00627 -0.00267
|
|
28 12D 0 0.00049 -0.00047 -0.00025 -0.00056 -0.00038
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00010 -0.00016 -0.00020 0.00023 0.00005
|
|
32 12D-2 0.00121 -0.00164 -0.00161 -0.00396 -0.00173
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00003 0.00006 0.00008 0.00018 0.00006
|
|
35 13F-1 -0.00013 0.00028 0.00043 0.00036 -0.00019
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00005 -0.00008 -0.00011 -0.00023 -0.00009
|
|
39 13F-3 -0.00026 0.00059 0.00089 0.00114 -0.00003
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00011 0.00011 0.00007 0.00016 0.00007
|
|
42 14F-1 -0.00009 0.00019 0.00028 0.00022 -0.00010
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00019 0.00023 0.00021 0.00027 -0.00004
|
|
46 14F-3 -0.00063 0.00101 0.00121 0.00178 0.00024
|
|
47 15G 0 -0.00002 0.00007 0.00012 0.00012 -0.00004
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00006 0.00014 0.00022 0.00022 -0.00008
|
|
51 15G-2 0.00003 -0.00002 0.00000 0.00002 0.00002
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00010 0.00019 0.00027 0.00020 -0.00015
|
|
55 15G-4 0.00004 -0.00001 0.00004 0.00009 0.00004
|
|
56 2 O 1S 0.00224 -0.00329 -0.00361 -0.00083 -0.00139
|
|
57 2S -0.00382 0.00556 0.00601 0.00091 0.00197
|
|
58 3S -0.00387 0.00552 0.00574 -0.00077 0.00195
|
|
59 4S -0.00613 0.00783 0.00690 -0.00747 0.00445
|
|
60 5S 0.00418 -0.00731 -0.01010 -0.02197 0.00246
|
|
61 6PX -0.00281 0.00476 0.00581 0.01356 0.00590
|
|
62 6PY -0.00902 0.01488 0.01958 0.02139 -0.00780
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX -0.00509 0.00865 0.01058 0.02468 0.01075
|
|
65 7PY -0.01655 0.02730 0.03592 0.03920 -0.01424
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX -0.00707 0.01176 0.01417 0.03287 0.01412
|
|
68 8PY -0.01972 0.03228 0.04240 0.04514 -0.01821
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX -0.00494 0.00836 0.01010 0.02340 0.00980
|
|
71 9PY -0.00701 0.01175 0.01605 0.01521 -0.01007
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00015 -0.00026 -0.00034 -0.00038 0.00009
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00028 -0.00047 -0.00061 -0.00070 0.00016
|
|
77 10D-2 0.00000 0.00001 0.00003 0.00007 0.00004
|
|
78 11D 0 0.00073 -0.00119 -0.00153 -0.00170 0.00041
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00124 -0.00208 -0.00273 -0.00297 0.00078
|
|
82 11D-2 -0.00012 0.00015 0.00016 0.00036 0.00018
|
|
83 12D 0 0.00090 -0.00143 -0.00184 -0.00164 0.00088
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00184 -0.00292 -0.00372 -0.00387 0.00134
|
|
87 12D-2 -0.00049 0.00067 0.00069 0.00160 0.00067
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 -0.00001 0.00001 0.00001 0.00002 0.00001
|
|
90 13F-1 0.00002 -0.00007 -0.00012 -0.00011 0.00005
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.00001 -0.00002 -0.00004 -0.00002
|
|
94 13F-3 0.00006 -0.00015 -0.00023 -0.00021 0.00010
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00003 -0.00002 -0.00001 -0.00001 0.00000
|
|
97 14F-1 0.00026 -0.00041 -0.00052 -0.00049 0.00021
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00016 -0.00018 -0.00014 -0.00031 -0.00012
|
|
101 14F-3 0.00037 -0.00063 -0.00084 -0.00083 0.00030
|
|
102 15G 0 0.00000 0.00002 0.00005 0.00002 -0.00005
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00003 0.00008 0.00003 -0.00007
|
|
106 15G-2 0.00001 -0.00001 -0.00001 -0.00002 -0.00001
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00001 0.00004 0.00011 0.00006 -0.00009
|
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95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
98 14F+2 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00003 0.00003 0.00000
|
|
112 2S 0.00000 0.00000 0.00007 0.00009 0.00000
|
|
113 3S 0.00000 0.00000 0.00003 0.00014 0.00000
|
|
114 4S 0.00000 0.00000 -0.00002 0.00006 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
119 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
120 6PZ -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
121 7PX 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 14F+1 0.00000
|
|
97 14F-1 0.00000 0.00002
|
|
98 14F+2 0.00000 0.00000 0.00003
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
101 14F-3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 3 H 1S 0.00001 0.00007 0.00000 0.00000 0.00006
|
|
112 2S 0.00002 0.00019 0.00000 0.00000 0.00016
|
|
113 3S 0.00002 0.00029 0.00000 0.00000 -0.00002
|
|
114 4S 0.00000 0.00012 0.00000 0.00000 -0.00011
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
117 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
118 6PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
120 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
121 7PX 0.00000 0.00003 0.00000 0.00000 -0.00004
|
|
122 7PY 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
123 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 14F-3 0.00004
|
|
102 15G 0 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00010 -0.00002 0.00000 0.00000 -0.00003
|
|
112 2S 0.00026 -0.00005 0.00000 0.00000 -0.00007
|
|
113 3S 0.00040 -0.00007 0.00000 0.00000 -0.00010
|
|
114 4S 0.00017 -0.00002 0.00000 0.00000 -0.00004
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
119 6PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00003 -0.00001 0.00000 0.00000 -0.00001
|
|
122 7PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 15G-2 0.00000
|
|
107 15G+3 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00001
|
|
112 2S 0.00001 0.00000 0.00000 -0.00009 0.00003
|
|
113 3S 0.00000 0.00000 0.00000 -0.00013 -0.00001
|
|
114 4S -0.00001 0.00000 0.00000 -0.00005 -0.00002
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 3 H 1S 0.00423
|
|
112 2S 0.01125 0.02993
|
|
113 3S 0.01530 0.04076 0.05741
|
|
114 4S 0.00342 0.00914 0.01371 0.00386
|
|
115 5PX 0.00028 0.00074 0.00103 0.00023 0.00002
|
|
116 5PY -0.00015 -0.00039 -0.00050 -0.00009 -0.00001
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00114 0.00302 0.00416 0.00092 0.00008
|
|
119 6PY -0.00072 -0.00192 -0.00245 -0.00043 -0.00005
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00117 0.00311 0.00470 0.00124 0.00008
|
|
122 7PY -0.00056 -0.00148 -0.00220 -0.00050 -0.00004
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.00006 -0.00015 -0.00021 -0.00005 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00004 0.00010 0.00015 0.00004 0.00000
|
|
128 8D-2 -0.00008 -0.00022 -0.00030 -0.00006 -0.00001
|
|
129 9D 0 -0.00011 -0.00028 -0.00037 -0.00006 -0.00001
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00013 0.00036 0.00054 0.00017 0.00001
|
|
133 9D-2 -0.00023 -0.00062 -0.00085 -0.00017 -0.00002
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.00002 -0.00005 -0.00006 -0.00001 0.00000
|
|
136 10F-1 0.00001 0.00003 0.00003 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00001 -0.00002 -0.00003 -0.00001 0.00000
|
|
140 10F-3 -0.00003 -0.00007 -0.00012 -0.00004 0.00000
|
|
116 117 118 119 120
|
|
116 5PY 0.00001
|
|
117 5PZ 0.00000 0.00000
|
|
118 6PX -0.00004 0.00000 0.00031
|
|
119 6PY 0.00003 0.00000 -0.00020 0.00015
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
121 7PX -0.00003 0.00000 0.00033 -0.00016 0.00000
|
|
122 7PY 0.00002 0.00000 -0.00016 0.00010 0.00000
|
|
123 7PZ 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
124 8D 0 0.00000 0.00000 -0.00002 0.00001 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.00002 0.00002 0.00000
|
|
129 9D 0 0.00000 0.00000 -0.00003 0.00002 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00003 -0.00001 0.00000
|
|
133 9D-2 0.00001 0.00000 -0.00007 0.00005 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 7PX 0.00044
|
|
122 7PY -0.00021 0.00012
|
|
123 7PZ 0.00000 0.00000 0.00003
|
|
124 8D 0 -0.00002 0.00001 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
128 8D-2 -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.00003 0.00002 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
132 9D+2 0.00005 -0.00001 0.00000 0.00000 0.00000
|
|
133 9D-2 -0.00007 0.00004 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 8D-1 0.00000
|
|
127 8D+2 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 9D-1 0.00000
|
|
132 9D+2 0.00000 0.00001
|
|
133 9D-2 0.00000 0.00000 0.00002
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 10F-1 0.00000
|
|
137 10F+2 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81403
|
|
2 2S 0.46506 0.40943
|
|
3 3S -0.01129 -0.04970 0.11168
|
|
4 4S -0.02052 -0.06914 0.17776 0.47056
|
|
5 5S -0.00347 -0.01292 0.03855 0.20883 0.22490
|
|
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
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112 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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113 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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114 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 97 98 99 100
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96 14F+1 0.00000
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97 14F-1 0.00000 0.00004
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98 14F+2 0.00000 0.00000 0.00006
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99 14F-2 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00007
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101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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112 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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113 3S 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
114 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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122 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 102 103 104 105
|
|
101 14F-3 0.00008
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102 15G 0 0.00000 0.00000
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103 15G+1 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 15G-2 0.00000
|
|
107 15G+3 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 3 H 1S 0.00980
|
|
112 2S 0.01876 0.07086
|
|
113 3S 0.01642 0.09270 0.22503
|
|
114 4S 0.00247 0.01697 0.06893 0.03692
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
116 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
119 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 5PY 0.00001
|
|
117 5PZ 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00069
|
|
119 6PY 0.00005 0.00000 0.00000 0.00052
|
|
120 6PZ 0.00000 0.00001 0.00000 0.00000 0.00004
|
|
121 7PX 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
122 7PY 0.00002 0.00000 0.00000 0.00049 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 7PX 0.00205
|
|
122 7PY 0.00000 0.00129
|
|
123 7PZ 0.00000 0.00000 0.00006
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 8D-1 0.00000
|
|
127 8D+2 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 9D-1 0.00000
|
|
132 9D+2 0.00000 0.00002
|
|
133 9D-2 0.00000 0.00000 0.00010
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 10F-1 0.00000
|
|
137 10F+2 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23890 0.62034 0.61857 0.00177
|
|
2 2S 0.72375 0.35983 0.36391 -0.00408
|
|
3 3S 0.34424 0.18380 0.16044 0.02337
|
|
4 4S 0.76882 0.44494 0.32388 0.12106
|
|
5 5S 0.27083 0.19429 0.07654 0.11775
|
|
6 6PX 0.08629 0.06261 0.02368 0.03893
|
|
7 6PY 0.10857 0.05966 0.04891 0.01075
|
|
8 6PZ 0.04459 0.02230 0.02230 0.00000
|
|
9 7PX 0.30218 0.21286 0.08932 0.12353
|
|
10 7PY 0.36762 0.20043 0.16719 0.03323
|
|
11 7PZ 0.16469 0.08235 0.08235 0.00000
|
|
12 8PX 0.41481 0.28547 0.12934 0.15614
|
|
13 8PY 0.29923 0.16820 0.13103 0.03718
|
|
14 8PZ 0.25381 0.12691 0.12691 0.00000
|
|
15 9PX 0.10836 0.08241 0.02595 0.05646
|
|
16 9PY 0.03982 0.02517 0.01465 0.01052
|
|
17 9PZ 0.07732 0.03866 0.03866 0.00000
|
|
18 10D 0 0.00102 0.00055 0.00047 0.00008
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00183 0.00091 0.00091 0.00000
|
|
21 10D+2 0.00331 0.00167 0.00164 0.00003
|
|
22 10D-2 0.00328 0.00220 0.00109 0.00111
|
|
23 11D 0 0.00369 0.00178 0.00192 -0.00014
|
|
24 11D+1 0.00002 0.00001 0.00001 0.00000
|
|
25 11D-1 0.01833 0.00917 0.00917 0.00000
|
|
26 11D+2 0.01354 0.00677 0.00676 0.00001
|
|
27 11D-2 0.02818 0.01771 0.01047 0.00724
|
|
28 12D 0 0.00148 -0.00019 0.00167 -0.00186
|
|
29 12D+1 0.00009 0.00004 0.00004 0.00000
|
|
30 12D-1 0.02336 0.01168 0.01168 0.00000
|
|
31 12D+2 0.00966 0.00483 0.00483 0.00000
|
|
32 12D-2 0.02392 0.01618 0.00775 0.00843
|
|
33 13F 0 0.00040 0.00020 0.00020 0.00000
|
|
34 13F+1 0.00010 0.00005 0.00005 0.00000
|
|
35 13F-1 0.00056 0.00028 0.00028 0.00000
|
|
36 13F+2 0.00074 0.00037 0.00037 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00125 0.00068 0.00057 0.00011
|
|
39 13F-3 0.00096 0.00049 0.00047 0.00002
|
|
40 14F 0 0.00161 0.00081 0.00081 0.00000
|
|
41 14F+1 0.00045 0.00024 0.00021 0.00002
|
|
42 14F-1 0.00067 0.00033 0.00034 -0.00001
|
|
43 14F+2 0.00339 0.00170 0.00170 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00457 0.00238 0.00219 0.00019
|
|
46 14F-3 0.00141 0.00039 0.00102 -0.00063
|
|
47 15G 0 0.00005 0.00002 0.00003 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00047 0.00023 0.00023 0.00000
|
|
50 15G+2 0.00017 0.00008 0.00008 0.00000
|
|
51 15G-2 0.00006 0.00002 0.00005 -0.00003
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00045 0.00023 0.00023 0.00000
|
|
54 15G+4 0.00039 0.00020 0.00020 0.00000
|
|
55 15G-4 0.00104 0.00050 0.00054 -0.00004
|
|
56 2 O 1S 1.15959 0.57982 0.57977 0.00005
|
|
57 2S 0.80062 0.40026 0.40036 -0.00010
|
|
58 3S 0.40876 0.20470 0.20406 0.00065
|
|
59 4S 1.00520 0.50298 0.50223 0.00075
|
|
60 5S 0.39905 0.19595 0.20310 -0.00715
|
|
61 6PX 0.17201 0.09755 0.07446 0.02309
|
|
62 6PY 0.15388 0.07779 0.07609 0.00170
|
|
63 6PZ 0.12901 0.06450 0.06450 0.00000
|
|
64 7PX 0.49999 0.28109 0.21889 0.06220
|
|
65 7PY 0.46602 0.23526 0.23077 0.00449
|
|
66 7PZ 0.38642 0.19321 0.19321 0.00000
|
|
67 8PX 0.70987 0.38872 0.32114 0.06758
|
|
68 8PY 0.63678 0.31993 0.31684 0.00309
|
|
69 8PZ 0.59432 0.29716 0.29716 0.00000
|
|
70 9PX 0.29352 0.15048 0.14304 0.00745
|
|
71 9PY 0.17060 0.08052 0.09008 -0.00956
|
|
72 9PZ 0.27617 0.13808 0.13808 0.00000
|
|
73 10D 0 0.00012 0.00006 0.00006 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00022 0.00011 0.00011 0.00000
|
|
76 10D+2 0.00037 0.00019 0.00019 0.00000
|
|
77 10D-2 0.00018 0.00009 0.00008 0.00001
|
|
78 11D 0 0.00154 0.00077 0.00076 0.00001
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00404 0.00202 0.00202 0.00000
|
|
81 11D+2 0.00496 0.00248 0.00248 0.00000
|
|
82 11D-2 0.00336 0.00185 0.00151 0.00034
|
|
83 12D 0 0.00154 0.00065 0.00089 -0.00025
|
|
84 12D+1 0.00001 0.00000 0.00000 0.00000
|
|
85 12D-1 0.01284 0.00642 0.00642 0.00000
|
|
86 12D+2 0.00637 0.00282 0.00355 -0.00073
|
|
87 12D-2 0.00592 0.00198 0.00395 -0.00197
|
|
88 13F 0 0.00002 0.00001 0.00001 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00004 0.00002 0.00002 0.00000
|
|
91 13F+2 0.00005 0.00003 0.00003 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00008 0.00004 0.00003 0.00001
|
|
94 13F-3 0.00010 0.00005 0.00005 0.00000
|
|
95 14F 0 0.00043 0.00022 0.00022 0.00000
|
|
96 14F+1 0.00001 0.00000 0.00001 -0.00001
|
|
97 14F-1 0.00033 0.00017 0.00016 0.00001
|
|
98 14F+2 0.00104 0.00052 0.00052 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00097 0.00039 0.00058 -0.00019
|
|
101 14F-3 0.00074 0.00036 0.00037 -0.00001
|
|
102 15G 0 0.00001 0.00001 0.00001 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00004 0.00002 0.00002 0.00000
|
|
105 15G+2 0.00003 0.00002 0.00002 0.00000
|
|
106 15G-2 0.00001 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00004 0.00002 0.00002 0.00000
|
|
109 15G+4 0.00006 0.00003 0.00003 0.00000
|
|
110 15G-4 0.00005 0.00002 0.00003 -0.00001
|
|
111 3 H 1S 0.06300 0.03551 0.02749 0.00802
|
|
112 2S 0.29302 0.16364 0.12937 0.03427
|
|
113 3S 0.47330 0.27374 0.19957 0.07417
|
|
114 4S 0.07147 0.03672 0.03475 0.00196
|
|
115 5PX 0.00113 0.00059 0.00055 0.00004
|
|
116 5PY 0.00043 0.00023 0.00020 0.00002
|
|
117 5PZ 0.00007 0.00003 0.00003 0.00000
|
|
118 6PX 0.00857 0.00378 0.00478 -0.00100
|
|
119 6PY 0.00547 0.00334 0.00213 0.00121
|
|
120 6PZ 0.00089 0.00045 0.00045 0.00000
|
|
121 7PX 0.00131 -0.00565 0.00696 -0.01261
|
|
122 7PY 0.00373 0.00254 0.00119 0.00135
|
|
123 7PZ 0.00260 0.00130 0.00130 0.00000
|
|
124 8D 0 0.00007 0.00003 0.00003 0.00000
|
|
125 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
126 8D-1 0.00001 0.00001 0.00001 0.00000
|
|
127 8D+2 0.00007 0.00005 0.00003 0.00002
|
|
128 8D-2 0.00017 0.00009 0.00008 0.00002
|
|
129 9D 0 0.00019 0.00001 0.00018 -0.00017
|
|
130 9D+1 0.00035 0.00018 0.00018 0.00000
|
|
131 9D-1 0.00026 0.00013 0.00013 0.00000
|
|
132 9D+2 0.00078 0.00028 0.00050 -0.00023
|
|
133 9D-2 0.00130 0.00080 0.00051 0.00029
|
|
134 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
135 10F+1 0.00001 0.00001 0.00001 0.00000
|
|
136 10F-1 0.00001 0.00001 0.00001 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00002 0.00001 0.00001 0.00000
|
|
139 10F+3 0.00001 0.00001 0.00000 0.00001
|
|
140 10F-3 0.00006 0.00003 0.00003 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.015920 0.564398 0.184002
|
|
2 O 0.564398 7.781409 -0.038473
|
|
3 H 0.184002 -0.038473 0.782817
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 1.175381 -0.199483 -0.234762
|
|
2 O -0.199483 0.346672 0.004288
|
|
3 H -0.234762 0.004288 0.337861
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.235681 0.741136
|
|
2 O -0.307334 0.151477
|
|
3 H 0.071653 0.107387
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.307334 0.848523
|
|
2 O -0.307334 0.151477
|
|
Electronic spatial extent (au): <R**2>= 50.4893
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -0.8986 Y= 1.9964 Z= 0.0000 Tot= 2.1893
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.2630 YY= -11.4005 ZZ= -10.9212
|
|
XY= -1.0389 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.0681 YY= -0.2056 ZZ= 0.2737
|
|
XY= -1.0389 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -1.2544 YYY= -1.7206 ZZZ= 0.0000 XYY= -1.6639
|
|
XXY= -0.3331 XXZ= 0.0000 XZZ= -0.1399 YZZ= -0.5894
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.3485 YYYY= -39.1589 ZZZZ= -9.6066 XXXY= 0.9704
|
|
XXXZ= 0.0000 YYYX= 0.0946 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.6008 XXZZ= -4.1334 YYZZ= -8.0218
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6732
|
|
N-N= 2.648830242808D+01 E-N=-3.201518376511D+02 KE= 1.131336628084D+02
|
|
Symmetry A' KE= 1.094174508602D+02
|
|
Symmetry A" KE= 3.716211948138D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.613953 29.204599
|
|
2 O -11.359055 16.033120
|
|
3 O -1.458150 2.771479
|
|
4 O -0.855703 1.831052
|
|
5 O -0.707693 2.014777
|
|
6 O -0.645078 1.858106
|
|
7 O -0.581321 2.023875
|
|
8 O -0.381568 1.659646
|
|
9 V 0.104098 1.203473
|
|
10 V 0.131364 0.380621
|
|
11 V 0.217793 0.487609
|
|
12 V 0.295529 0.608134
|
|
13 V 0.336265 0.964527
|
|
14 V 0.360178 0.639891
|
|
15 V 0.466258 0.839383
|
|
16 V 0.469954 1.191631
|
|
17 V 0.553946 0.771336
|
|
18 V 0.587045 1.146428
|
|
19 V 0.634535 1.301749
|
|
20 V 0.638255 1.352427
|
|
21 V 0.666904 0.936573
|
|
22 V 0.753515 1.104319
|
|
23 V 0.814647 1.212024
|
|
24 V 0.886197 1.094396
|
|
25 V 0.978236 1.698879
|
|
26 V 1.051337 1.940611
|
|
27 V 1.084628 1.982730
|
|
28 V 1.111605 2.570075
|
|
29 V 1.334459 1.760577
|
|
30 V 1.385243 1.755644
|
|
31 V 1.403269 2.231872
|
|
32 V 1.471038 1.994606
|
|
33 V 1.476175 2.580343
|
|
34 V 1.582793 2.639478
|
|
35 V 1.625102 2.180942
|
|
36 V 1.681322 2.104473
|
|
37 V 1.856775 2.504261
|
|
38 V 1.890402 2.223024
|
|
39 V 1.933457 2.435533
|
|
40 V 1.987144 2.576490
|
|
41 V 2.039524 2.482692
|
|
42 V 2.065961 2.443594
|
|
43 V 2.100258 2.680880
|
|
44 V 2.160427 2.962977
|
|
45 V 2.165463 2.466781
|
|
46 V 2.299074 3.871722
|
|
47 V 2.378702 3.783044
|
|
48 V 2.379800 3.342734
|
|
49 V 2.524468 2.988819
|
|
50 V 2.574241 3.029412
|
|
51 V 2.601380 3.287903
|
|
52 V 2.680747 2.979524
|
|
53 V 2.709957 3.794965
|
|
54 V 3.008788 3.921836
|
|
55 V 3.084945 4.469063
|
|
56 V 3.268981 4.065279
|
|
57 V 3.273545 3.712283
|
|
58 V 3.282945 4.406438
|
|
59 V 3.437717 4.391660
|
|
60 V 3.571967 5.139441
|
|
61 V 3.607780 4.237619
|
|
62 V 3.641268 4.103221
|
|
63 V 3.687923 4.778147
|
|
64 V 3.956153 6.507464
|
|
65 V 3.985030 4.717856
|
|
66 V 4.236513 5.684433
|
|
67 V 4.251902 5.309467
|
|
68 V 4.295077 5.563549
|
|
69 V 4.301029 5.208626
|
|
70 V 4.474977 5.447077
|
|
71 V 4.496508 6.011570
|
|
72 V 4.629481 5.919404
|
|
73 V 4.765569 6.007304
|
|
74 V 4.988798 7.615910
|
|
75 V 5.097411 5.635203
|
|
76 V 5.126821 5.726191
|
|
77 V 5.415484 6.326211
|
|
78 V 5.628718 6.950048
|
|
79 V 5.693855 7.418670
|
|
80 V 5.760639 6.622142
|
|
81 V 5.778695 7.948948
|
|
82 V 5.902725 6.980639
|
|
83 V 5.930992 6.978442
|
|
84 V 6.010881 7.777503
|
|
85 V 6.069248 8.213300
|
|
86 V 6.180636 7.291215
|
|
87 V 6.235250 7.335171
|
|
88 V 6.252790 7.169063
|
|
89 V 6.342740 7.552650
|
|
90 V 6.384828 6.856688
|
|
91 V 6.406809 7.417791
|
|
92 V 6.504106 7.928937
|
|
93 V 6.520936 7.919791
|
|
94 V 6.614973 8.454830
|
|
95 V 6.780200 8.534194
|
|
96 V 6.821868 8.541163
|
|
97 V 7.406243 8.795453
|
|
98 V 7.537327 9.349016
|
|
99 V 7.549493 8.130027
|
|
100 V 7.728555 8.568982
|
|
101 V 7.754004 9.452763
|
|
102 V 7.836556 8.952284
|
|
103 V 7.889219 9.671855
|
|
104 V 8.067959 9.280998
|
|
105 V 8.234119 12.018621
|
|
106 V 8.347396 8.933196
|
|
107 V 8.425711 9.293139
|
|
108 V 8.748718 9.417224
|
|
109 V 8.825411 10.376905
|
|
110 V 8.993368 9.941774
|
|
111 V 9.308502 10.161605
|
|
112 V 9.323395 10.168602
|
|
113 V 9.478363 10.404255
|
|
114 V 9.506559 10.428418
|
|
115 V 9.732995 10.906181
|
|
116 V 10.004488 11.006297
|
|
117 V 10.097675 11.451908
|
|
118 V 10.494001 12.055567
|
|
119 V 10.505394 12.221751
|
|
120 V 10.586785 19.124696
|
|
121 V 10.719159 18.800072
|
|
122 V 10.880682 12.740964
|
|
123 V 10.949315 12.805069
|
|
124 V 11.155470 13.069123
|
|
125 V 11.494246 16.729533
|
|
126 V 11.529175 13.609951
|
|
127 V 11.535572 13.860717
|
|
128 V 11.772358 15.080741
|
|
129 V 11.900948 13.907801
|
|
130 V 11.978562 14.150295
|
|
131 V 12.319402 14.817435
|
|
132 V 12.511315 15.308915
|
|
133 V 12.660966 16.856323
|
|
134 V 12.728731 16.809300
|
|
135 V 13.229015 18.968232
|
|
136 V 13.876536 17.709644
|
|
137 V 14.060347 17.868257
|
|
138 V 14.433482 19.510391
|
|
139 V 24.747620 54.872764
|
|
140 V 42.630971 102.190417
|
|
Total kinetic energy from orbitals= 1.147933086880D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.39021 438.66715 156.52734 146.32361
|
|
2 O(17) 0.02668 -16.17479 -5.77157 -5.39533
|
|
3 H(1) 0.05443 243.30186 86.81615 81.15677
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.495476 -0.119661 -0.375815
|
|
2 Atom 0.786325 -0.315918 -0.470408
|
|
3 Atom 0.026324 0.009300 -0.035624
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.454576 0.000000 0.000000
|
|
2 Atom 0.343462 0.000000 0.000000
|
|
3 Atom -0.036329 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.3758 -50.431 -17.995 -16.822 0.0000 0.0000 1.0000
|
|
1 C(13) Bbb -0.3609 -48.435 -17.283 -16.156 -0.4688 0.8833 0.0000
|
|
Bcc 0.7368 98.866 35.278 32.978 0.8833 0.4688 0.0000
|
|
|
|
Baa -0.4704 34.038 12.146 11.354 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb -0.4142 29.970 10.694 9.997 -0.2751 0.9614 0.0000
|
|
Bcc 0.8846 -64.008 -22.840 -21.351 0.9614 0.2751 0.0000
|
|
|
|
Baa -0.0356 -19.007 -6.782 -6.340 0.0000 0.0000 1.0000
|
|
3 H(1) Bbb -0.0195 -10.404 -3.713 -3.471 0.6212 0.7836 0.0000
|
|
Bcc 0.0551 29.412 10.495 9.811 0.7836 -0.6212 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 11:32:58 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H1O1(2)\LOOS\30-Mar-201
|
|
9\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H
|
|
,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=-
|
|
113.2955407\MP2=-113.6974118\MP3=-113.6921585\PUHF=-113.2955407\PMP2-0
|
|
=-113.6974118\MP4SDQ=-113.7007201\CCSD=-113.6987949\CCSD(T)=-113.71787
|
|
86\RMSD=8.518e-09\PG=CS [SG(C1H1O1)]\\@
|
|
|
|
|
|
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME.
|
|
|
|
-- RABELAIS
|
|
Job cpu time: 0 days 0 hours 8 minutes 9.9 seconds.
|
|
File lengths (MBytes): RWF= 701 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 11:32:58 2019.
|