4762 lines
313 KiB
Plaintext
4762 lines
313 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH.inp
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Output=CH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-43580.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43581.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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29-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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 Fri Mar 29 19:54:51 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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H 1 RCH
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Variables:
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RCH 1.13063
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 12 1
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AtmWgt= 12.0000000 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 6.0000000 1.0000000
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Leave Link 101 at Fri Mar 29 19:54:51 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 1 0 0.000000 0.000000 1.130626
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---------------------------------------------------------------------
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Stoichiometry CH(2)
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Framework group C*V[C*(HC)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.161518
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2 1 0 0.000000 0.000000 -0.969108
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
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Leave Link 202 at Fri Mar 29 19:54:51 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: 3 primitive shells out of 45 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
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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 0.000000000000 0.000000000000 0.305224793630
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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 0.000000000000 0.000000000000 0.305224793630
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.305224793630
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.305224793630
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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 0.000000000000 0.000000000000 0.305224793630
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.305224793630
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.305224793630
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.305224793630
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.305224793630
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.305224793630
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.305224793630
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.305224793630
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.305224793630
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0.1011000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -1.831348761781
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 0.000000000000 -1.831348761781
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.831348761781
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.831348761781
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 0.000000000000 -1.831348761781
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.831348761781
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.831348761781
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.831348761781
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.831348761781
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.831348761781
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0.1397000000D+01 0.1000000000D+01
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There are 46 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 20 symmetry adapted basis functions of B1 symmetry.
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There are 20 symmetry adapted basis functions of B2 symmetry.
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85 basis functions, 126 primitive gaussians, 105 cartesian basis functions
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4 alpha electrons 3 beta electrons
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nuclear repulsion energy 2.8082347012 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Mar 29 19:54:51 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= 85 RedAO= T EigKep= 8.13D-04 NBF= 35 10 20 20
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NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
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Leave Link 302 at Fri Mar 29 19:54:51 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 Fri Mar 29 19:54:52 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= 3.40D+04 ExpMxC= 3.27D+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= -38.2248834745326
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI)
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Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
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(SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
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(SG) (PI) (PI) (SG) (PHI) (PHI) (?A) (?A) (DLTA)
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(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI)
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(DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PHI)
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(PHI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
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(SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG)
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Leave Link 401 at Fri Mar 29 19:54:52 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11281893.
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IVT= 53086 IEndB= 53086 NGot= 33554432 MDV= 30083882
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LenX= 30083882 LenY= 30072416
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -38.2676240576252
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DIIS: error= 3.85D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.2676240576252 IErMin= 1 ErrMin= 3.85D-02
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ErrMax= 3.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-02 BMatP= 5.37D-02
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IDIUse=3 WtCom= 6.15D-01 WtEn= 3.85D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.164 Goal= None Shift= 0.000
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GapD= 0.164 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=7.15D-04 MaxDP=2.70D-02 OVMax= 3.02D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.2729140478812 Delta-E= -0.005289990256 Rises=F Damp=T
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DIIS: error= 2.06D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.2729140478812 IErMin= 2 ErrMin= 2.06D-02
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ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 5.37D-02
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IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01
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Coeff-Com: -0.109D+01 0.209D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.869D+00 0.187D+01
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Gap= 0.127 Goal= None Shift= 0.000
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RMSDP=3.91D-04 MaxDP=8.58D-03 DE=-5.29D-03 OVMax= 1.06D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.2788586098857 Delta-E= -0.005944562005 Rises=F Damp=F
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DIIS: error= 1.30D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.2788586098857 IErMin= 3 ErrMin= 1.30D-03
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ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.49D-02
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IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02
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Coeff-Com: -0.230D+00 0.416D+00 0.815D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.228D+00 0.410D+00 0.817D+00
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Gap= 0.127 Goal= None Shift= 0.000
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RMSDP=1.22D-04 MaxDP=8.83D-03 DE=-5.94D-03 OVMax= 7.86D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -38.2789358696986 Delta-E= -0.000077259813 Rises=F Damp=F
|
|
DIIS: error= 4.09D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.2789358696986 IErMin= 4 ErrMin= 4.09D-04
|
|
ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-06 BMatP= 6.37D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03
|
|
Coeff-Com: 0.152D-01-0.264D-01-0.301D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.151D-01-0.263D-01-0.300D+00 0.131D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=3.66D-05 MaxDP=1.58D-03 DE=-7.73D-05 OVMax= 2.03D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.2789453128200 Delta-E= -0.000009443121 Rises=F Damp=F
|
|
DIIS: error= 1.18D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.2789453128200 IErMin= 5 ErrMin= 1.18D-04
|
|
ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 4.87D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
|
|
Coeff-Com: 0.309D-01-0.580D-01-0.158D-01-0.133D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.308D-01-0.579D-01-0.158D-01-0.133D-01 0.106D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=1.14D-05 MaxDP=5.22D-04 DE=-9.44D-06 OVMax= 8.75D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.2789458218231 Delta-E= -0.000000509003 Rises=F Damp=F
|
|
DIIS: error= 4.80D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.2789458218231 IErMin= 6 ErrMin= 4.80D-05
|
|
ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 3.28D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.341D-02-0.700D-02 0.573D-01-0.129D+00-0.224D-02 0.108D+01
|
|
Coeff: 0.341D-02-0.700D-02 0.573D-01-0.129D+00-0.224D-02 0.108D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=4.38D-06 MaxDP=3.31D-04 DE=-5.09D-07 OVMax= 2.23D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.2789458960712 Delta-E= -0.000000074248 Rises=F Damp=F
|
|
DIIS: error= 6.35D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.2789458960712 IErMin= 7 ErrMin= 6.35D-06
|
|
ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 6.78D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.318D-03-0.552D-03-0.696D-02 0.189D-01-0.991D-02-0.228D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: 0.318D-03-0.552D-03-0.696D-02 0.189D-01-0.991D-02-0.228D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=7.08D-07 MaxDP=3.26D-05 DE=-7.42D-08 OVMax= 2.98D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.2789458980667 Delta-E= -0.000000001995 Rises=F Damp=F
|
|
DIIS: error= 7.90D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.2789458980667 IErMin= 8 ErrMin= 7.90D-07
|
|
ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.35D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.106D-03 0.200D-03 0.385D-03-0.129D-02 0.219D-02 0.256D-01
|
|
Coeff-Com: -0.304D+00 0.128D+01
|
|
Coeff: -0.106D-03 0.200D-03 0.385D-03-0.129D-02 0.219D-02 0.256D-01
|
|
Coeff: -0.304D+00 0.128D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-07 MaxDP=4.07D-06 DE=-2.00D-09 OVMax= 5.65D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.2789458981126 Delta-E= -0.000000000046 Rises=F Damp=F
|
|
DIIS: error= 1.79D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.2789458981126 IErMin= 9 ErrMin= 1.79D-07
|
|
ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-13 BMatP= 1.72D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.683D-05 0.126D-04 0.753D-04-0.290D-03-0.270D-03 0.566D-02
|
|
Coeff-Com: -0.109D-02-0.128D+00 0.112D+01
|
|
Coeff: -0.683D-05 0.126D-04 0.753D-04-0.290D-03-0.270D-03 0.566D-02
|
|
Coeff: -0.109D-02-0.128D+00 0.112D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=1.81D-08 MaxDP=1.27D-06 DE=-4.59D-11 OVMax= 7.90D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -38.2789458981134 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.23D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -38.2789458981134 IErMin=10 ErrMin= 1.23D-08
|
|
ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-15 BMatP= 9.06D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.592D-06 0.128D-05-0.311D-04 0.900D-04-0.809D-04-0.136D-02
|
|
Coeff-Com: 0.681D-02-0.724D-02-0.148D+00 0.115D+01
|
|
Coeff: -0.592D-06 0.128D-05-0.311D-04 0.900D-04-0.809D-04-0.136D-02
|
|
Coeff: 0.681D-02-0.724D-02-0.148D+00 0.115D+01
|
|
Gap= 0.127 Goal= None Shift= 0.000
|
|
RMSDP=1.62D-09 MaxDP=7.82D-08 DE=-7.96D-13 OVMax= 6.13D-08
|
|
|
|
SCF Done: E(ROHF) = -38.2789458981 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.16D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.824826555984D+01 PE=-9.481304861169D+01 EE= 1.547760245253D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Mar 29 19:54:53 2019, MaxMem= 33554432 cpu: 1.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+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 2.03D-04
|
|
Largest core mixing into a valence orbital is 3.62D-05
|
|
Largest valence mixing into a core orbital is 2.39D-04
|
|
Largest core mixing into a valence orbital is 5.49D-05
|
|
Range of M.O.s used for correlation: 2 85
|
|
NBasis= 85 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 84 NOA= 3 NOB= 2 NVA= 81 NVB= 82
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14795841D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14778192D+02
|
|
|
|
Singles contribution to E2= -0.2874174962D-02
|
|
Leave Link 801 at Fri Mar 29 19:54:54 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 33119616
|
|
LASXX= 219560 LTotXX= 219560 LenRXX= 219560
|
|
LTotAB= 230050 MaxLAS= 1402380 LenRXY= 1402380
|
|
NonZer= 1487052 LenScr= 2883584 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4505524
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 2 LenV= 33119616
|
|
LASXX= 149226 LTotXX= 149226 LenRXX= 934920
|
|
LTotAB= 145381 MaxLAS= 934920 LenRXY= 145381
|
|
NonZer= 991368 LenScr= 2162688 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3242989
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.4333664565D-02 E2= -0.1253731356D-01
|
|
alpha-beta T2 = 0.3256016870D-01 E2= -0.9513076312D-01
|
|
beta-beta T2 = 0.1114864425D-02 E2= -0.3168426036D-02
|
|
ANorm= 0.1019678983D+01
|
|
E2 = -0.1137106777D+00 EUMP2 = -0.38392656575785D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.38278945898D+02 E(PMP2)= -0.38392656576D+02
|
|
Leave Link 804 at Fri Mar 29 19:54:59 2019, MaxMem= 33554432 cpu: 4.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11201900.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
MP4(R+Q)= 0.19644291D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.8297258D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1111866056
|
|
E3= -0.17091445D-01 EROMP3= -0.38409748021D+02
|
|
E4(SDQ)= -0.32624435D-02 ROMP4(SDQ)= -0.38413010464D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11112720 E(Corr)= -38.390073100
|
|
NORM(A)= 0.10185629D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.3270833D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1130590274
|
|
DE(Corr)= -0.12776838 E(CORR)= -38.406714277 Delta=-1.66D-02
|
|
NORM(A)= 0.10194296D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.2337867D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1245236612
|
|
DE(Corr)= -0.12830989 E(CORR)= -38.407255786 Delta=-5.42D-04
|
|
NORM(A)= 0.10260631D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 6.4198727D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1342471303
|
|
DE(Corr)= -0.13192885 E(CORR)= -38.410874747 Delta=-3.62D-03
|
|
NORM(A)= 0.10341786D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.0512677D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1355026381
|
|
DE(Corr)= -0.13534998 E(CORR)= -38.414295881 Delta=-3.42D-03
|
|
NORM(A)= 0.10355776D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 3.3075305D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1359486918
|
|
DE(Corr)= -0.13579005 E(CORR)= -38.414735953 Delta=-4.40D-04
|
|
NORM(A)= 0.10360983D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.0026327D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1359515704
|
|
DE(Corr)= -0.13594961 E(CORR)= -38.414895511 Delta=-1.60D-04
|
|
NORM(A)= 0.10361230D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 3.6778823D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1359513334
|
|
DE(Corr)= -0.13594969 E(CORR)= -38.414895585 Delta=-7.41D-08
|
|
NORM(A)= 0.10361283D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.0643539D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1359508836
|
|
DE(Corr)= -0.13595022 E(CORR)= -38.414896117 Delta=-5.32D-07
|
|
NORM(A)= 0.10361321D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 2.4454464D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1359510550
|
|
DE(Corr)= -0.13595096 E(CORR)= -38.414896858 Delta=-7.41D-07
|
|
NORM(A)= 0.10361322D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 8.9128049D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1359508136
|
|
DE(Corr)= -0.13595092 E(CORR)= -38.414896823 Delta= 3.49D-08
|
|
NORM(A)= 0.10361320D+01
|
|
CI/CC converged in 11 iterations to DelEn= 3.49D-08 Conv= 1.00D-07 ErrA1= 8.91D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.48D-02
|
|
Time for triples= 18.16 seconds.
|
|
T4(CCSD)= -0.38314404D-02
|
|
T5(CCSD)= 0.21594188D-04
|
|
CCSD(T)= -0.38418706669D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 19:56:42 2019, MaxMem= 33554432 cpu: 22.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (?A)
|
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?B) (PI) (PI) (?B)
|
|
(?B) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?C) (?C)
|
|
(?C) (?D) (?D) (?D) (?D) (?E) (?E) (?E) (?E) (PI)
|
|
(PI) (?F) (?F) (PI) (PI) (?F) (SG) (PI) (PI) (SG)
|
|
(PHI) (PHI) (?G) (?G) (?G) (?G) (?G) (PI) (PI)
|
|
(PI) (PI) (?D) (?H) (?D) (?H) (?H) (?D) (?D) (?H)
|
|
(?H) (PHI) (PHI) (?H) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI)
|
|
(PI) (SG) (SG) (SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -11.32655 -0.87059 -0.47456 -0.41501
|
|
Alpha virt. eigenvalues -- 0.03119 0.13573 0.31603 0.32313 0.37671
|
|
Alpha virt. eigenvalues -- 0.37998 0.48917 0.56645 0.57666 0.61607
|
|
Alpha virt. eigenvalues -- 0.61668 0.83643 0.90005 0.90504 1.11620
|
|
Alpha virt. eigenvalues -- 1.41528 1.49609 1.52820 1.63932 1.81758
|
|
Alpha virt. eigenvalues -- 1.81763 1.88860 1.88862 1.92640 1.93252
|
|
Alpha virt. eigenvalues -- 2.07155 2.07163 2.12700 2.16109 2.17408
|
|
Alpha virt. eigenvalues -- 2.18509 2.53421 2.53425 2.62281 2.63071
|
|
Alpha virt. eigenvalues -- 2.64481 3.40283 3.42004 3.43138 3.75250
|
|
Alpha virt. eigenvalues -- 4.99547 4.99547 5.08140 5.08140 5.22021
|
|
Alpha virt. eigenvalues -- 5.22082 5.44493 5.58291 5.58311 5.70166
|
|
Alpha virt. eigenvalues -- 5.71881 6.10854 6.12803 6.13244 6.21055
|
|
Alpha virt. eigenvalues -- 6.21208 6.21346 6.21359 6.27670 6.27672
|
|
Alpha virt. eigenvalues -- 6.32500 6.32501 6.43783 6.63790 6.86978
|
|
Alpha virt. eigenvalues -- 6.88439 7.51097 7.51100 7.76754 7.77513
|
|
Alpha virt. eigenvalues -- 7.89765 8.31058 8.31060 8.69283 8.77186
|
|
Alpha virt. eigenvalues -- 8.77978 9.84516 9.86036 10.05362 11.48441
|
|
Alpha virt. eigenvalues -- 22.32092
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O V
|
|
Eigenvalues -- -11.32655 -0.87059 -0.47456 -0.41501 0.03119
|
|
1 1 C 1S 0.62688 -0.11213 -0.06391 0.00000 0.00000
|
|
2 2S -0.40814 0.18499 0.10884 0.00000 0.00000
|
|
3 3S 0.01654 0.22547 0.13626 0.00000 0.00000
|
|
4 4S -0.00683 0.44530 0.33282 0.00000 0.00000
|
|
5 5S 0.00014 0.15753 0.30599 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.16517 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.10787
|
|
8 6PZ -0.00222 -0.03918 0.12011 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.33047 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.23888
|
|
11 7PZ 0.00105 -0.08367 0.23314 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.45108 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.23992
|
|
14 8PZ 0.00222 -0.08096 0.27004 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.26605 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.63210
|
|
17 9PZ 0.00040 -0.01082 0.14328 0.00000 0.00000
|
|
18 10D 0 -0.00006 0.00547 -0.00611 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00311 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
21 10D+2 -0.00010 0.00086 0.00048 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00027 0.01491 -0.01766 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.01097 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00205
|
|
26 11D+2 0.00045 -0.00027 -0.00066 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00074 0.01177 -0.01974 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.02476 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.04195
|
|
31 12D+2 -0.00002 0.00399 0.00174 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00007 -0.00136 0.00015 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00149 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00170
|
|
36 13F+2 0.00000 0.00033 -0.00087 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
40 14F 0 0.00020 -0.00277 -0.00099 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00292 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00264
|
|
43 14F+2 -0.00002 0.00046 -0.00301 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
47 15G 0 -0.00007 0.00016 0.00008 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
50 15G+2 0.00000 -0.00021 0.00026 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
54 15G+4 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00007 0.05348 -0.04802 0.00000 0.00000
|
|
57 2S 0.00074 0.14048 -0.12815 0.00000 0.00000
|
|
58 3S 0.00425 0.17600 -0.25024 0.00000 0.00000
|
|
59 4S -0.00005 0.02776 -0.09346 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00318 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00177
|
|
62 5PZ -0.00013 0.00472 -0.00117 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00985 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.01645
|
|
65 6PZ 0.00099 0.01803 -0.01395 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.01678 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00510
|
|
68 7PZ 0.00175 0.01630 -0.02103 0.00000 0.00000
|
|
69 8D 0 0.00013 0.00157 -0.00078 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00119 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
72 8D+2 0.00000 0.00001 -0.00006 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00059 0.00352 -0.00513 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00321 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00617
|
|
77 9D+2 -0.00001 -0.00047 0.00090 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00022 0.00028 -0.00085 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
82 10F+2 -0.00001 -0.00009 0.00007 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.13573 0.31603 0.32313 0.37671 0.37998
|
|
1 1 C 1S 0.03403 0.01867 0.00000 0.00000 0.05754
|
|
2 2S -0.05698 -0.02615 0.00000 0.00000 -0.06474
|
|
3 3S -0.05208 0.19921 0.00000 0.00000 -0.05746
|
|
4 4S -0.35834 -1.46114 0.00000 0.00000 -0.30563
|
|
5 5S -2.42601 -2.91203 0.00000 0.00000 4.49703
|
|
6 6PX 0.00000 0.00000 -0.12058 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.15153 0.00000
|
|
8 6PZ 0.04659 -0.05880 0.00000 0.00000 -0.07288
|
|
9 7PX 0.00000 0.00000 -0.06756 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.12002 0.00000
|
|
11 7PZ 0.07947 0.01259 0.00000 0.00000 -0.04309
|
|
12 8PX 0.00000 0.00000 -0.89227 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.03667 0.00000
|
|
14 8PZ 0.48460 1.08381 0.00000 0.00000 -2.04179
|
|
15 9PX 0.00000 0.00000 1.40468 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.29953 0.00000
|
|
17 9PZ 1.31410 2.71412 0.00000 0.00000 -1.06784
|
|
18 10D 0 -0.00232 0.01375 0.00000 0.00000 -0.02911
|
|
19 10D+1 0.00000 0.00000 -0.00517 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00407 0.00000
|
|
21 10D+2 -0.00062 -0.00053 0.00000 0.00000 -0.00138
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00562 -0.13546 0.00000 0.00000 0.21585
|
|
24 11D+1 0.00000 0.00000 0.04409 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.04424 0.00000
|
|
26 11D+2 0.00180 -0.00101 0.00000 0.00000 0.00876
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.27538 -0.80122 0.00000 0.00000 0.62485
|
|
29 12D+1 0.00000 0.00000 -0.08478 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.08116 0.00000
|
|
31 12D+2 -0.00544 -0.00288 0.00000 0.00000 -0.02503
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00431 0.00283 0.00000 0.00000 -0.00238
|
|
34 13F+1 0.00000 0.00000 -0.00531 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00491 0.00000
|
|
36 13F+2 -0.00032 0.00081 0.00000 0.00000 0.00025
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00143 0.00000
|
|
40 14F 0 0.01932 0.14123 0.00000 0.00000 -0.15498
|
|
41 14F+1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00406 0.00000
|
|
43 14F+2 -0.00060 -0.00146 0.00000 0.00000 0.00222
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00129 0.00000
|
|
47 15G 0 -0.00001 -0.01175 0.00000 0.00000 0.02054
|
|
48 15G+1 0.00000 0.00000 0.00818 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00809 0.00000
|
|
50 15G+2 0.00000 -0.00024 0.00000 0.00000 0.00005
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
54 15G+4 0.00001 0.00001 0.00000 0.00000 0.00002
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00576 0.03442 0.00000 0.00000 -0.01143
|
|
57 2S 0.04072 -0.00634 0.00000 0.00000 -0.07270
|
|
58 3S 0.52152 3.84433 0.00000 0.00000 -3.32262
|
|
59 4S 3.15669 1.52902 0.00000 0.00000 -1.73859
|
|
60 5PX 0.00000 0.00000 -0.01109 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 -0.01389 0.00000
|
|
62 5PZ 0.00652 -0.02425 0.00000 0.00000 0.02178
|
|
63 6PX 0.00000 0.00000 0.05015 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.05378 0.00000
|
|
65 6PZ -0.06066 0.19071 0.00000 0.00000 -0.20130
|
|
66 7PX 0.00000 0.00000 -0.13614 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 -0.18423 0.00000
|
|
68 7PZ 0.46400 1.10198 0.00000 0.00000 -1.07384
|
|
69 8D 0 -0.00540 -0.00160 0.00000 0.00000 -0.00187
|
|
70 8D+1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
72 8D+2 0.00009 0.00004 0.00000 0.00000 -0.00034
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.02786 0.15715 0.00000 0.00000 -0.13533
|
|
75 9D+1 0.00000 0.00000 0.02069 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.01780 0.00000
|
|
77 9D+2 -0.00046 -0.00123 0.00000 0.00000 0.00237
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00076 0.01846 0.00000 0.00000 -0.00716
|
|
80 10F+1 0.00000 0.00000 0.00707 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00652 0.00000
|
|
82 10F+2 0.00002 -0.00029 0.00000 0.00000 0.00018
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.48917 0.56645 0.57666 0.61607 0.61668
|
|
1 1 C 1S 0.05126 0.00000 0.00000 0.00000 0.00259
|
|
2 2S -0.08893 0.00000 0.00000 0.00000 -0.00332
|
|
3 3S -0.25130 0.00000 0.00000 0.00000 -0.01327
|
|
4 4S 0.71059 0.00000 0.00000 0.00000 0.06111
|
|
5 5S 5.11739 0.00000 0.00000 0.00000 0.29260
|
|
6 6PX 0.00000 0.00000 0.02032 0.00000 0.00000
|
|
7 6PY 0.00000 0.02445 0.00000 0.00000 0.00000
|
|
8 6PZ 0.10250 0.00000 0.00000 0.00000 0.00066
|
|
9 7PX 0.00000 0.00000 0.03681 0.00000 0.00000
|
|
10 7PY 0.00000 0.03979 0.00000 0.00000 0.00000
|
|
11 7PZ 0.22968 0.00000 0.00000 0.00000 0.00941
|
|
12 8PX 0.00000 0.00000 0.16072 0.00000 0.00000
|
|
13 8PY 0.00000 0.19246 0.00000 0.00000 0.00000
|
|
14 8PZ -1.54367 0.00000 0.00000 0.00000 -0.15371
|
|
15 9PX 0.00000 0.00000 0.17494 0.00000 0.00000
|
|
16 9PY 0.00000 0.14526 0.00000 0.00000 0.00000
|
|
17 9PZ -2.30683 0.00000 0.00000 0.00000 -0.10563
|
|
18 10D 0 -0.00007 0.00000 0.00000 0.00000 -0.00179
|
|
19 10D+1 0.00000 0.00000 0.04338 0.00000 0.00000
|
|
20 10D-1 0.00000 0.04240 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00220 0.00000 0.00000 0.00000 0.05520
|
|
22 10D-2 0.00000 0.00000 0.00000 0.05529 0.00000
|
|
23 11D 0 0.14618 0.00000 0.00000 0.00000 0.01007
|
|
24 11D+1 0.00000 0.00000 -0.09358 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.10015 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00451 0.00000 0.00000 0.00000 -0.14428
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.14447 0.00000
|
|
28 12D 0 1.25794 0.00000 0.00000 0.00000 0.09078
|
|
29 12D+1 0.00000 0.00000 0.66309 0.00000 0.00000
|
|
30 12D-1 0.00000 0.67788 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.03118 0.00000 0.00000 0.00000 1.08034
|
|
32 12D-2 0.00000 0.00000 0.00000 1.08114 0.00000
|
|
33 13F 0 0.00377 0.00000 0.00000 0.00000 0.00040
|
|
34 13F+1 0.00000 0.00000 -0.00169 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00105 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00081 0.00000 0.00000 0.00000 0.00328
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00329 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.15727 0.00000 0.00000 0.00000 -0.01489
|
|
41 14F+1 0.00000 0.00000 -0.00406 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.00897 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00093 0.00000 0.00000 0.00000 -0.02775
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.02776 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
47 15G 0 0.01005 0.00000 0.00000 0.00000 0.00146
|
|
48 15G+1 0.00000 0.00000 0.00511 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00488 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00037 0.00000 0.00000 0.00000 0.00227
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00228 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00135 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00006 0.00000 0.00000 0.00000 -0.00220
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
56 2 H 1S 0.06018 0.00000 0.00000 0.00000 0.00161
|
|
57 2S 0.03773 0.00000 0.00000 0.00000 -0.00923
|
|
58 3S -2.88776 0.00000 0.00000 0.00000 -0.25918
|
|
59 4S -3.73376 0.00000 0.00000 0.00000 -0.15364
|
|
60 5PX 0.00000 0.00000 -0.04322 0.00000 0.00000
|
|
61 5PY 0.00000 -0.04330 0.00000 0.00000 0.00000
|
|
62 5PZ -0.01832 0.00000 0.00000 0.00000 0.00019
|
|
63 6PX 0.00000 0.00000 0.14491 0.00000 0.00000
|
|
64 6PY 0.00000 0.14827 0.00000 0.00000 0.00000
|
|
65 6PZ -0.02898 0.00000 0.00000 0.00000 -0.01128
|
|
66 7PX 0.00000 0.00000 -0.62786 0.00000 0.00000
|
|
67 7PY 0.00000 -0.61314 0.00000 0.00000 0.00000
|
|
68 7PZ -2.08103 0.00000 0.00000 0.00000 -0.12092
|
|
69 8D 0 0.01108 0.00000 0.00000 0.00000 0.00014
|
|
70 8D+1 0.00000 0.00000 -0.00410 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00403 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00009 0.00000 0.00000 0.00000 0.00325
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00325 0.00000
|
|
74 9D 0 -0.16831 0.00000 0.00000 0.00000 -0.01049
|
|
75 9D+1 0.00000 0.00000 0.00256 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00463 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00160 0.00000 0.00000 0.00000 -0.01576
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.01573 0.00000
|
|
79 10F 0 -0.00725 0.00000 0.00000 0.00000 -0.00026
|
|
80 10F+1 0.00000 0.00000 -0.01272 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.01262 0.00000 0.00000 0.00000
|
|
82 10F+2 -0.00006 0.00000 0.00000 0.00000 -0.00248
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.00248 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.83643 0.90005 0.90504 1.11620 1.41528
|
|
1 1 C 1S 0.01761 0.00000 0.00000 0.05205 -0.00654
|
|
2 2S 0.00157 0.00000 0.00000 -0.07419 -0.03259
|
|
3 3S 0.58038 0.00000 0.00000 0.91769 0.33678
|
|
4 4S -2.53097 0.00000 0.00000 -8.59351 -3.74116
|
|
5 5S -3.94232 0.00000 0.00000 -6.68898 -1.34166
|
|
6 6PX 0.00000 0.00000 -0.03167 0.00000 0.00000
|
|
7 6PY 0.00000 -0.03422 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04023 0.00000 0.00000 0.08378 -0.09007
|
|
9 7PX 0.00000 0.00000 -0.00907 0.00000 0.00000
|
|
10 7PY 0.00000 -0.00448 0.00000 0.00000 0.00000
|
|
11 7PZ -0.06765 0.00000 0.00000 0.41511 0.35978
|
|
12 8PX 0.00000 0.00000 -0.85859 0.00000 0.00000
|
|
13 8PY 0.00000 -0.90755 0.00000 0.00000 0.00000
|
|
14 8PZ 3.30060 0.00000 0.00000 7.59161 2.70414
|
|
15 9PX 0.00000 0.00000 -0.53355 0.00000 0.00000
|
|
16 9PY 0.00000 -0.51351 0.00000 0.00000 0.00000
|
|
17 9PZ 2.12202 0.00000 0.00000 2.73730 0.71849
|
|
18 10D 0 0.00231 0.00000 0.00000 0.04826 0.04104
|
|
19 10D+1 0.00000 0.00000 0.01287 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01163 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00118 0.00000 0.00000 0.00039 0.00072
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.27972 0.00000 0.00000 -0.73018 -0.91549
|
|
24 11D+1 0.00000 0.00000 0.04684 0.00000 0.00000
|
|
25 11D-1 0.00000 0.04853 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00146 0.00000 0.00000 0.00071 -0.00230
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -2.89147 0.00000 0.00000 -2.86410 -0.41543
|
|
29 12D+1 0.00000 0.00000 1.74409 0.00000 0.00000
|
|
30 12D-1 0.00000 1.74638 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00686 0.00000 0.00000 0.00614 -0.00107
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00287 0.00000 0.00000 0.03889 0.05497
|
|
34 13F+1 0.00000 0.00000 0.01384 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00018 0.00000 0.00000 -0.00142 -0.00147
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
40 14F 0 0.44235 0.00000 0.00000 0.35812 0.37260
|
|
41 14F+1 0.00000 0.00000 -0.30792 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.31007 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00107 0.00000 0.00000 0.00177 0.01342
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00147 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.06913 0.00000 0.00000 -0.02663 -0.01820
|
|
48 15G+1 0.00000 0.00000 0.05519 0.00000 0.00000
|
|
49 15G-1 0.00000 0.05557 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00123 0.00000 0.00000 -0.00041 0.00043
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00003 0.00000 0.00000 -0.00002 0.00002
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.02886 0.00000 0.00000 0.01062 -0.06657
|
|
57 2S 0.24592 0.00000 0.00000 -0.07921 -1.35575
|
|
58 3S 7.06821 0.00000 0.00000 13.36410 6.66463
|
|
59 4S 1.02165 0.00000 0.00000 3.20488 -0.26591
|
|
60 5PX 0.00000 0.00000 0.04127 0.00000 0.00000
|
|
61 5PY 0.00000 0.04040 0.00000 0.00000 0.00000
|
|
62 5PZ -0.06646 0.00000 0.00000 -0.03243 -0.11225
|
|
63 6PX 0.00000 0.00000 -0.15619 0.00000 0.00000
|
|
64 6PY 0.00000 -0.15329 0.00000 0.00000 0.00000
|
|
65 6PZ 0.56597 0.00000 0.00000 0.33022 0.68863
|
|
66 7PX 0.00000 0.00000 2.38831 0.00000 0.00000
|
|
67 7PY 0.00000 2.39570 0.00000 0.00000 0.00000
|
|
68 7PZ 1.26248 0.00000 0.00000 7.08877 2.24173
|
|
69 8D 0 0.01946 0.00000 0.00000 -0.03470 -0.00316
|
|
70 8D+1 0.00000 0.00000 -0.02451 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.02518 0.00000 0.00000 0.00000
|
|
72 8D+2 -0.00028 0.00000 0.00000 0.00059 0.00151
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.14541 0.00000 0.00000 0.76241 0.53390
|
|
75 9D+1 0.00000 0.00000 0.31841 0.00000 0.00000
|
|
76 9D-1 0.00000 0.32504 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00143 0.00000 0.00000 -0.00336 -0.00506
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00010 0.00000 0.00000 0.07129 0.08093
|
|
80 10F+1 0.00000 0.00000 0.04259 0.00000 0.00000
|
|
81 10F-1 0.00000 0.04320 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00008 0.00000 0.00000 -0.00014 0.00084
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.49609 1.52820 1.63932 1.81758 1.81763
|
|
1 1 C 1S 0.00000 0.00000 0.06272 0.00000 0.00386
|
|
2 2S 0.00000 0.00000 -0.16228 0.00000 -0.01002
|
|
3 3S 0.00000 0.00000 0.21949 0.00000 -0.02493
|
|
4 4S 0.00000 0.00000 -4.83937 0.00000 -0.02341
|
|
5 5S 0.00000 0.00000 -3.77366 0.00000 -0.12873
|
|
6 6PX -0.18288 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.18721 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.17327 0.00000 -0.00317
|
|
9 7PX -1.29342 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -1.31814 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.19619 0.00000 -0.05573
|
|
12 8PX 2.19929 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 2.14181 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 7.10313 0.00000 0.18959
|
|
15 9PX -0.70127 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.69482 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.73142 0.00000 0.02239
|
|
18 10D 0 0.00000 0.00000 0.09844 0.00000 0.00398
|
|
19 10D+1 0.02931 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.02883 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00100 0.00000 0.01150
|
|
22 10D-2 0.00000 0.00000 0.00000 0.01142 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.69882 0.00000 -0.00026
|
|
24 11D+1 -0.13988 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.13372 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00092 0.00000 -0.15290
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.15288 0.00000
|
|
28 12D 0 0.00000 0.00000 -2.17160 0.00000 -0.08843
|
|
29 12D+1 -0.30264 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.28254 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.00029 0.00000 0.20913
|
|
32 12D-2 0.00000 0.00000 0.00000 0.20906 0.00000
|
|
33 13F 0 0.00000 0.00000 0.04893 0.00000 -0.00253
|
|
34 13F+1 0.01945 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.02219 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00615 0.00000 -0.09122
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.09140 0.00000
|
|
38 13F+3 0.00621 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00630 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.44351 0.00000 0.04042
|
|
41 14F+1 0.12298 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.10682 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.03719 0.00000 0.81227
|
|
44 14F-2 0.00000 0.00000 0.00000 0.81320 0.00000
|
|
45 14F+3 -0.02926 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.02872 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.10593 0.00000 -0.00609
|
|
48 15G+1 -0.05699 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.05573 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00023 0.00000 0.00291
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00297 0.00000
|
|
52 15G+3 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00002 0.00000 0.00068
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.06279 0.00000 -0.00232
|
|
57 2S 0.00000 0.00000 0.44711 0.00000 0.06950
|
|
58 3S 0.00000 0.00000 8.90667 0.00000 0.15272
|
|
59 4S 0.00000 0.00000 0.92029 0.00000 0.03883
|
|
60 5PX 0.02231 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.02295 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 -0.08281 0.00000 -0.00056
|
|
63 6PX -0.11695 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.12155 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.93183 0.00000 0.03162
|
|
66 7PX -0.49641 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.46024 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 3.38900 0.00000 0.02814
|
|
69 8D 0 0.00000 0.00000 0.02374 0.00000 0.00221
|
|
70 8D+1 0.01249 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.01250 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 -0.00153 0.00000 0.06331
|
|
73 8D-2 0.00000 0.00000 0.00000 0.06339 0.00000
|
|
74 9D 0 0.00000 0.00000 0.41132 0.00000 -0.00470
|
|
75 9D+1 -0.26857 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.26399 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00819 0.00000 -0.40841
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.40886 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00687 0.00000 -0.00289
|
|
80 10F+1 -0.04968 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.04832 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 -0.00157 0.00000 0.03086
|
|
83 10F-2 0.00000 0.00000 0.00000 0.03089 0.00000
|
|
84 10F+3 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.88860 1.88862 1.92640 1.93252 2.07155
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00953
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04751
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.39900
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.90622
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.29141
|
|
6 6PX -0.00580 0.00000 0.00000 0.03045 0.00000
|
|
7 6PY 0.00000 -0.00541 0.03145 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00158
|
|
9 7PX -0.03841 0.00000 0.00000 0.06604 0.00000
|
|
10 7PY 0.00000 -0.03848 0.07765 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03356
|
|
12 8PX 0.07914 0.00000 0.00000 0.00034 0.00000
|
|
13 8PY 0.00000 0.08193 -0.02689 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.66767
|
|
15 9PX -0.00987 0.00000 0.00000 -0.11730 0.00000
|
|
16 9PY 0.00000 -0.00799 -0.11469 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.17838
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00776
|
|
19 10D+1 0.00313 0.00000 0.00000 -0.04573 0.00000
|
|
20 10D-1 0.00000 0.00359 -0.04855 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.07041
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.03803
|
|
24 11D+1 -0.03875 0.00000 0.00000 0.94513 0.00000
|
|
25 11D-1 0.00000 -0.04568 0.94825 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 1.29744
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.38292
|
|
29 12D+1 -0.01292 0.00000 0.00000 -0.51301 0.00000
|
|
30 12D-1 0.00000 -0.01097 -0.49116 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.75746
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00236
|
|
34 13F+1 -0.00152 0.00000 0.00000 0.01243 0.00000
|
|
35 13F-1 0.00000 -0.00166 0.01315 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.02971
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.11614 0.00000 0.00000 -0.00468 0.00000
|
|
39 13F-3 0.00000 -0.11610 -0.00559 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.15648
|
|
41 14F+1 0.03993 0.00000 0.00000 -0.23349 0.00000
|
|
42 14F-1 0.00000 0.04349 -0.25140 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.22205
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 1.05623 0.00000 0.00000 0.04045 0.00000
|
|
46 14F-3 0.00000 1.05588 0.04844 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.02464
|
|
48 15G+1 -0.00334 0.00000 0.00000 -0.02635 0.00000
|
|
49 15G-1 0.00000 -0.00326 -0.02667 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.01551
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.00738 0.00000 0.00000 -0.00401 0.00000
|
|
53 15G-3 0.00000 -0.00735 -0.00407 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00682
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01167
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.09554
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 1.06452
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.04510
|
|
60 5PX -0.00191 0.00000 0.00000 0.08602 0.00000
|
|
61 5PY 0.00000 -0.00245 0.08528 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01563
|
|
63 6PX 0.01528 0.00000 0.00000 -0.62027 0.00000
|
|
64 6PY 0.00000 0.01913 -0.61192 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.19952
|
|
66 7PX -0.06348 0.00000 0.00000 0.46090 0.00000
|
|
67 7PY 0.00000 -0.06856 0.48090 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.23547
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00814
|
|
70 8D+1 -0.00051 0.00000 0.00000 0.02884 0.00000
|
|
71 8D-1 0.00000 -0.00071 0.02876 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00880
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.01688
|
|
75 9D+1 -0.01314 0.00000 0.00000 -0.18161 0.00000
|
|
76 9D-1 0.00000 -0.01268 -0.17222 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.10689
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00122
|
|
80 10F+1 -0.00495 0.00000 0.00000 0.04123 0.00000
|
|
81 10F-1 0.00000 -0.00538 0.04263 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.01711
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00220 0.00000 0.00000 0.00082 0.00000
|
|
85 10F-3 0.00000 0.00220 0.00084 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 2.07163 2.12700 2.16109 2.17408 2.18509
|
|
1 1 C 1S 0.00000 -0.02421 0.10718 0.00000 0.00000
|
|
2 2S 0.00000 0.18643 -0.41804 0.00000 0.00000
|
|
3 3S 0.00000 1.68809 -2.94155 0.00000 0.00000
|
|
4 4S 0.00000 -3.37755 7.88948 0.00000 0.00000
|
|
5 5S 0.00000 -1.52255 0.34270 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
7 6PY 0.00000 0.00000 0.00000 0.00900 0.00000
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8 6PZ 0.00000 0.02134 0.09301 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.08987
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10 7PY 0.00000 0.00000 0.00000 0.10128 0.00000
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11 7PZ 0.00000 -0.19842 -0.12416 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -1.16586
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13 8PY 0.00000 0.00000 0.00000 -1.17949 0.00000
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14 8PZ 0.00000 2.82892 -4.05114 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.26289
|
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16 9PY 0.00000 0.00000 0.00000 -0.25323 0.00000
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17 9PZ 0.00000 0.98279 -0.36115 0.00000 0.00000
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|
18 10D 0 0.00000 0.05727 0.00054 0.00000 0.00000
|
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03224
|
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20 10D-1 0.00000 0.00000 0.00000 -0.03129 0.00000
|
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21 10D+2 0.00000 0.00836 0.00150 0.00000 0.00000
|
|
22 10D-2 -0.07073 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 0.00000 0.40740 0.48997 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.15417
|
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25 11D-1 0.00000 0.00000 0.00000 -0.15987 0.00000
|
|
26 11D+2 0.00000 -0.19830 0.04923 0.00000 0.00000
|
|
27 11D-2 1.31347 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -2.11845 0.93896 0.00000 0.00000
|
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29 12D+1 0.00000 0.00000 0.00000 0.00000 1.41184
|
|
30 12D-1 0.00000 0.00000 0.00000 1.41151 0.00000
|
|
31 12D+2 0.00000 0.11481 -0.03686 0.00000 0.00000
|
|
32 12D-2 -0.76701 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 -0.05244 -0.14373 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.08453
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|
35 13F-1 0.00000 0.00000 0.00000 0.08486 0.00000
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36 13F+2 0.00000 0.00521 -0.00152 0.00000 0.00000
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37 13F-2 -0.03021 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00220 0.00000
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40 14F 0 0.00000 1.13312 0.61120 0.00000 0.00000
|
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.59325
|
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42 14F-1 0.00000 0.00000 0.00000 -1.59659 0.00000
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43 14F+2 0.00000 -0.03893 0.01354 0.00000 0.00000
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44 14F-2 0.22579 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.01718
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46 14F-3 0.00000 0.00000 0.00000 0.01809 0.00000
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47 15G 0 0.00000 -0.14614 0.01442 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.14863
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49 15G-1 0.00000 0.00000 0.00000 0.15125 0.00000
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50 15G+2 0.00000 -0.00151 -0.00097 0.00000 0.00000
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51 15G-2 -0.01512 0.00000 0.00000 0.00000 0.00000
|
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00179
|
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53 15G-3 0.00000 0.00000 0.00000 0.00181 0.00000
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54 15G+4 0.00000 0.00105 -0.00028 0.00000 0.00000
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55 15G-4 -0.00691 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.06800 0.01849 0.00000 0.00000
|
|
57 2S 0.00000 0.81947 0.90523 0.00000 0.00000
|
|
58 3S 0.00000 4.41661 -7.26034 0.00000 0.00000
|
|
59 4S 0.00000 0.21860 0.10812 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.03071
|
|
61 5PY 0.00000 0.00000 0.00000 -0.03346 0.00000
|
|
62 5PZ 0.00000 -0.07625 0.09948 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.15374
|
|
64 6PY 0.00000 0.00000 0.00000 0.17713 0.00000
|
|
65 6PZ 0.00000 1.16209 -0.50474 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 1.88330
|
|
67 7PY 0.00000 0.00000 0.00000 1.86932 0.00000
|
|
68 7PZ 0.00000 0.36935 -3.34738 0.00000 0.00000
|
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69 8D 0 0.00000 0.05846 0.01184 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02141
|
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71 8D-1 0.00000 0.00000 0.00000 -0.02037 0.00000
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72 8D+2 0.00000 -0.00040 -0.00476 0.00000 0.00000
|
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73 8D-2 -0.00881 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 -0.10240 -0.61669 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.76200
|
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76 9D-1 0.00000 0.00000 0.00000 0.75875 0.00000
|
|
77 9D+2 0.00000 -0.00294 0.03856 0.00000 0.00000
|
|
78 9D-2 0.10751 0.00000 0.00000 0.00000 0.00000
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|
79 10F 0 0.00000 -0.03140 -0.08521 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.11122
|
|
81 10F-1 0.00000 0.00000 0.00000 0.11142 0.00000
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82 10F+2 0.00000 -0.00275 0.00116 0.00000 0.00000
|
|
83 10F-2 0.01736 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00072 0.00000
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|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.53421 2.53425 2.62281 2.63071 2.64481
|
|
1 1 C 1S -0.00445 0.00000 0.00000 0.00000 -0.05442
|
|
2 2S 0.01690 0.00000 0.00000 0.00000 0.18789
|
|
3 3S 0.17458 0.00000 0.00000 0.00000 2.08298
|
|
4 4S -0.72401 0.00000 0.00000 0.00000 -9.42292
|
|
5 5S -0.25728 0.00000 0.00000 0.00000 -4.17886
|
|
6 6PX 0.00000 0.00000 0.00000 -0.00751 0.00000
|
|
7 6PY 0.00000 0.00000 -0.00704 0.00000 0.00000
|
|
8 6PZ -0.00993 0.00000 0.00000 0.00000 -0.14785
|
|
9 7PX 0.00000 0.00000 0.00000 -0.13817 0.00000
|
|
10 7PY 0.00000 0.00000 -0.13968 0.00000 0.00000
|
|
11 7PZ 0.00440 0.00000 0.00000 0.00000 0.07330
|
|
12 8PX 0.00000 0.00000 0.00000 -0.69163 0.00000
|
|
13 8PY 0.00000 0.00000 -0.69149 0.00000 0.00000
|
|
14 8PZ 0.53936 0.00000 0.00000 0.00000 7.33484
|
|
15 9PX 0.00000 0.00000 0.00000 -0.22431 0.00000
|
|
16 9PY 0.00000 0.00000 -0.22751 0.00000 0.00000
|
|
17 9PZ 0.10080 0.00000 0.00000 0.00000 1.67049
|
|
18 10D 0 0.00297 0.00000 0.00000 0.00000 0.02170
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.04513 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.04414 0.00000 0.00000
|
|
21 10D+2 0.01537 0.00000 0.00000 0.00000 -0.00240
|
|
22 10D-2 0.00000 0.01555 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.08263 0.00000 0.00000 0.00000 -1.00501
|
|
24 11D+1 0.00000 0.00000 0.00000 0.25830 0.00000
|
|
25 11D-1 0.00000 0.00000 0.25081 0.00000 0.00000
|
|
26 11D+2 -0.25905 0.00000 0.00000 0.00000 0.00690
|
|
27 11D-2 0.00000 -0.25903 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.16014 0.00000 0.00000 0.00000 -2.44220
|
|
29 12D+1 0.00000 0.00000 0.00000 0.60521 0.00000
|
|
30 12D-1 0.00000 0.00000 0.61333 0.00000 0.00000
|
|
31 12D+2 -0.17692 0.00000 0.00000 0.00000 0.01290
|
|
32 12D-2 0.00000 -0.17746 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00526 0.00000 0.00000 0.00000 0.02053
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.07265 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.07205 0.00000 0.00000
|
|
36 13F+2 -0.07118 0.00000 0.00000 0.00000 0.00489
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|
37 13F-2 0.00000 -0.07136 0.00000 0.00000 0.00000
|
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38 13F+3 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
40 14F 0 0.04425 0.00000 0.00000 0.00000 1.03542
|
|
41 14F+1 0.00000 0.00000 0.00000 0.04968 0.00000
|
|
42 14F-1 0.00000 0.00000 0.04007 0.00000 0.00000
|
|
43 14F+2 0.88655 0.00000 0.00000 0.00000 -0.04967
|
|
44 14F-2 0.00000 0.88801 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.00153 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
47 15G 0 -0.00218 0.00000 0.00000 0.00000 -0.02658
|
|
48 15G+1 0.00000 0.00000 0.00000 0.10877 0.00000
|
|
49 15G-1 0.00000 0.00000 0.10998 0.00000 0.00000
|
|
50 15G+2 -0.01781 0.00000 0.00000 0.00000 0.00104
|
|
51 15G-2 0.00000 -0.01788 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00156 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
54 15G+4 0.00183 0.00000 0.00000 0.00000 -0.00005
|
|
55 15G-4 0.00000 0.00183 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00338 0.00000 0.00000 0.00000 -0.06278
|
|
57 2S 0.03863 0.00000 0.00000 0.00000 0.89062
|
|
58 3S 0.82542 0.00000 0.00000 0.00000 11.15398
|
|
59 4S 0.10960 0.00000 0.00000 0.00000 1.95652
|
|
60 5PX 0.00000 0.00000 0.00000 0.14445 0.00000
|
|
61 5PY 0.00000 0.00000 0.14544 0.00000 0.00000
|
|
62 5PZ -0.00310 0.00000 0.00000 0.00000 0.00072
|
|
63 6PX 0.00000 0.00000 0.00000 -1.19763 0.00000
|
|
64 6PY 0.00000 0.00000 -1.20525 0.00000 0.00000
|
|
65 6PZ 0.02276 0.00000 0.00000 0.00000 -0.00719
|
|
66 7PX 0.00000 0.00000 0.00000 1.71783 0.00000
|
|
67 7PY 0.00000 0.00000 1.72797 0.00000 0.00000
|
|
68 7PZ 0.42643 0.00000 0.00000 0.00000 5.98139
|
|
69 8D 0 -0.00455 0.00000 0.00000 0.00000 -0.08471
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.11178 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.11184 0.00000 0.00000
|
|
72 8D+2 -0.14187 0.00000 0.00000 0.00000 0.00734
|
|
73 8D-2 0.00000 -0.14211 0.00000 0.00000 0.00000
|
|
74 9D 0 0.10269 0.00000 0.00000 0.00000 1.54857
|
|
75 9D+1 0.00000 0.00000 0.00000 1.16685 0.00000
|
|
76 9D-1 0.00000 0.00000 1.16379 0.00000 0.00000
|
|
77 9D+2 1.22987 0.00000 0.00000 0.00000 -0.06405
|
|
78 9D-2 0.00000 1.23200 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00788 0.00000 0.00000 0.00000 0.08563
|
|
80 10F+1 0.00000 0.00000 0.00000 0.05782 0.00000
|
|
81 10F-1 0.00000 0.00000 0.05897 0.00000 0.00000
|
|
82 10F+2 0.01386 0.00000 0.00000 0.00000 0.00047
|
|
83 10F-2 0.00000 0.01384 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.40283 3.42004 3.43138 3.75250 4.99547
|
|
1 1 C 1S -0.03704 0.00000 0.00000 0.01777 0.00000
|
|
2 2S 0.30725 0.00000 0.00000 -0.06220 0.00000
|
|
3 3S 2.57816 0.00000 0.00000 1.96362 0.00000
|
|
4 4S -2.21958 0.00000 0.00000 -12.88094 0.00000
|
|
5 5S -0.23652 0.00000 0.00000 -3.43220 0.00000
|
|
6 6PX 0.00000 0.00000 -0.09135 0.00000 0.00000
|
|
7 6PY 0.00000 -0.09095 0.00000 0.00000 -0.00404
|
|
8 6PZ 0.01423 0.00000 0.00000 0.19048 0.00000
|
|
9 7PX 0.00000 0.00000 0.04489 0.00000 0.00000
|
|
10 7PY 0.00000 0.03978 0.00000 0.00000 0.00518
|
|
11 7PZ -1.29472 0.00000 0.00000 0.98879 0.00000
|
|
12 8PX 0.00000 0.00000 -1.94499 0.00000 0.00000
|
|
13 8PY 0.00000 -1.94178 0.00000 0.00000 -0.02157
|
|
14 8PZ 2.65573 0.00000 0.00000 9.98070 0.00000
|
|
15 9PX 0.00000 0.00000 0.06962 0.00000 0.00000
|
|
16 9PY 0.00000 0.06925 0.00000 0.00000 0.00166
|
|
17 9PZ 0.05211 0.00000 0.00000 1.22805 0.00000
|
|
18 10D 0 0.04281 0.00000 0.00000 0.18051 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.08152 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.08337 0.00000 0.00000 0.00534
|
|
21 10D+2 -0.00292 0.00000 0.00000 0.00020 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.91784 0.00000 0.00000 -3.15208 0.00000
|
|
24 11D+1 0.00000 0.00000 1.72275 0.00000 0.00000
|
|
25 11D-1 0.00000 1.72180 0.00000 0.00000 0.01558
|
|
26 11D+2 0.00176 0.00000 0.00000 0.00224 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.20472 0.00000 0.00000 -2.58046 0.00000
|
|
29 12D+1 0.00000 0.00000 0.82375 0.00000 0.00000
|
|
30 12D-1 0.00000 0.82182 0.00000 0.00000 0.00984
|
|
31 12D+2 -0.00023 0.00000 0.00000 -0.00015 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.08285 0.00000 0.00000 0.11599 0.00000
|
|
34 13F+1 0.00000 0.00000 0.03767 0.00000 0.00000
|
|
35 13F-1 0.00000 0.03712 0.00000 0.00000 -0.00062
|
|
36 13F+2 0.00070 0.00000 0.00000 -0.00095 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00018 0.00000 0.00000 -0.02009
|
|
40 14F 0 1.33438 0.00000 0.00000 1.30822 0.00000
|
|
41 14F+1 0.00000 0.00000 -1.51467 0.00000 0.00000
|
|
42 14F-1 0.00000 -1.50874 0.00000 0.00000 -0.01616
|
|
43 14F+2 -0.00334 0.00000 0.00000 -0.00283 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00061 0.00000 0.00000 0.04782
|
|
47 15G 0 -0.06375 0.00000 0.00000 -0.18779 0.00000
|
|
48 15G+1 0.00000 0.00000 0.12755 0.00000 0.00000
|
|
49 15G-1 0.00000 0.12365 0.00000 0.00000 0.01411
|
|
50 15G+2 0.00562 0.00000 0.00000 0.00385 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.00563 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00558 0.00000 0.00000 0.91497
|
|
54 15G+4 0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.03510 0.00000 0.00000 0.06672 0.00000
|
|
57 2S 2.47292 0.00000 0.00000 1.93468 0.00000
|
|
58 3S 0.68950 0.00000 0.00000 14.79004 0.00000
|
|
59 4S -0.21805 0.00000 0.00000 0.69073 0.00000
|
|
60 5PX 0.00000 0.00000 -0.17366 0.00000 0.00000
|
|
61 5PY 0.00000 -0.17428 0.00000 0.00000 -0.00259
|
|
62 5PZ -0.04903 0.00000 0.00000 -0.34429 0.00000
|
|
63 6PX 0.00000 0.00000 1.53259 0.00000 0.00000
|
|
64 6PY 0.00000 1.52601 0.00000 0.00000 0.01981
|
|
65 6PZ 0.93796 0.00000 0.00000 3.60654 0.00000
|
|
66 7PX 0.00000 0.00000 1.53168 0.00000 0.00000
|
|
67 7PY 0.00000 1.53149 0.00000 0.00000 0.01326
|
|
68 7PZ -1.10869 0.00000 0.00000 6.01676 0.00000
|
|
69 8D 0 0.18179 0.00000 0.00000 -0.01382 0.00000
|
|
70 8D+1 0.00000 0.00000 -0.13956 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.14000 0.00000 0.00000 -0.00142
|
|
72 8D+2 0.00016 0.00000 0.00000 0.00025 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -1.43796 0.00000 0.00000 2.22129 0.00000
|
|
75 9D+1 0.00000 0.00000 2.14273 0.00000 0.00000
|
|
76 9D-1 0.00000 2.14506 0.00000 0.00000 0.01806
|
|
77 9D+2 -0.00430 0.00000 0.00000 -0.00496 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00481 0.00000 0.00000 0.13849 0.00000
|
|
80 10F+1 0.00000 0.00000 0.09309 0.00000 0.00000
|
|
81 10F-1 0.00000 0.09332 0.00000 0.00000 0.00143
|
|
82 10F+2 0.00073 0.00000 0.00000 -0.00027 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00083 0.00000 0.00000 -0.28253
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.99547 5.08140 5.08140 5.22021 5.22082
|
|
1 1 C 1S 0.00000 0.00002 0.00000 0.00060 0.00000
|
|
2 2S 0.00000 -0.00022 0.00000 -0.00615 0.00000
|
|
3 3S 0.00000 -0.00341 0.00000 -0.09072 0.00000
|
|
4 4S 0.00000 0.00865 0.00000 0.21634 0.00000
|
|
5 5S 0.00000 0.00247 0.00000 0.06464 0.00000
|
|
6 6PX -0.00386 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.00096 0.00000 -0.03104 0.00000
|
|
9 7PX 0.00507 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00187 0.00000 0.06082 0.00000
|
|
12 8PX -0.02112 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.00880 0.00000 -0.22976 0.00000
|
|
15 9PX 0.00164 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.00059 0.00000 -0.01397 0.00000
|
|
18 10D 0 0.00000 0.00062 0.00000 0.02025 0.00000
|
|
19 10D+1 0.00522 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 0.00448 0.00000 0.02284 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00446 0.00000 0.02240
|
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23 11D 0 0.00000 0.00206 0.00000 0.04435 0.00000
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24 11D+1 0.01541 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00364 0.00000 -0.05919 0.00000
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27 11D-2 0.00000 0.00000 0.00365 0.00000 -0.05912
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28 12D 0 0.00000 0.00315 0.00000 0.08489 0.00000
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29 12D+1 0.00966 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 0.00000 0.00285 0.00000 0.08216 0.00000
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32 12D-2 0.00000 0.00000 0.00283 0.00000 0.08222
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33 13F 0 0.00000 -0.00037 0.00000 -0.01115 0.00000
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34 13F+1 -0.00056 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.00890 0.00000 -0.19769 0.00000
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37 13F-2 0.00000 0.00000 -0.00885 0.00000 -0.19794
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38 13F+3 -0.02009 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 -0.00210 0.00000 -0.05385 0.00000
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41 14F+1 -0.01595 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 -0.00080 0.00000 0.02657 0.00000
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44 14F-2 0.00000 0.00000 -0.00081 0.00000 0.02663
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45 14F+3 0.04782 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00219 0.00000 0.06330 0.00000
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48 15G+1 0.01376 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 0.04687 0.00000 0.83907 0.00000
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51 15G-2 0.00000 0.00000 0.04670 0.00000 0.84077
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52 15G+3 0.91498 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 0.00000 0.99851 0.00000 -0.05400 0.00000
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55 15G-4 0.00000 0.00000 0.99852 0.00000 -0.05377
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56 2 H 1S 0.00000 0.00036 0.00000 0.01231 0.00000
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57 2S 0.00000 -0.00489 0.00000 -0.13109 0.00000
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58 3S 0.00000 -0.00780 0.00000 -0.19151 0.00000
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59 4S 0.00000 -0.00051 0.00000 -0.01435 0.00000
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60 5PX -0.00254 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00038 0.00000 0.01026 0.00000
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63 6PX 0.01948 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 -0.00271 0.00000 -0.06650 0.00000
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66 7PX 0.01307 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 -0.00199 0.00000 -0.04630 0.00000
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69 8D 0 0.00000 -0.00021 0.00000 -0.00526 0.00000
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70 8D+1 -0.00141 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00450 0.00000 0.08490 0.00000
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73 8D-2 0.00000 0.00000 0.00448 0.00000 0.08512
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74 9D 0 0.00000 0.00003 0.00000 0.00385 0.00000
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75 9D+1 0.01779 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 -0.01742 0.00000 -0.28333 0.00000
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78 9D-2 0.00000 0.00000 -0.01736 0.00000 -0.28385
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79 10F 0 0.00000 0.00025 0.00000 0.01055 0.00000
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80 10F+1 0.00139 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.01583 0.00000 0.31850 0.00000
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83 10F-2 0.00000 0.00000 0.01578 0.00000 0.31947
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84 10F+3 -0.28253 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 5.44493 5.58291 5.58311 5.70166 5.71881
|
|
1 1 C 1S -0.00875 0.00000 0.00000 0.00000 0.00000
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2 2S 0.09255 0.00000 0.00000 0.00000 0.00000
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3 3S 1.15115 0.00000 0.00000 0.00000 0.00000
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4 4S -2.33295 0.00000 0.00000 0.00000 0.00000
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5 5S -0.76907 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 1.21218 0.00000 -0.02479
|
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7 6PY 0.00000 1.21449 0.00000 0.02406 0.00000
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8 6PZ 0.51939 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 -1.41900 0.00000 0.10816
|
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10 7PY 0.00000 -1.41669 0.00000 0.04942 0.00000
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11 7PZ -1.04921 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 1.46924 0.00000 -0.51979
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13 8PY 0.00000 1.48631 0.00000 -0.46740 0.00000
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14 8PZ 2.73130 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 -0.28232 0.00000 0.05014
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16 9PY 0.00000 -0.28353 0.00000 0.03914 0.00000
|
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17 9PZ 0.13298 0.00000 0.00000 0.00000 0.00000
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18 10D 0 -0.34289 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.13393 0.00000 0.61756
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20 10D-1 0.00000 0.11241 0.00000 0.62186 0.00000
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21 10D+2 -0.00869 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.27373 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 -0.62720 0.00000 -0.23180
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25 11D-1 0.00000 -0.62198 0.00000 -0.24440 0.00000
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26 11D+2 0.00131 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -1.08257 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 -0.27737 0.00000 0.46823
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30 12D-1 0.00000 -0.29424 0.00000 0.45875 0.00000
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31 12D+2 0.00279 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.15903 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 -0.12392 0.00000 -0.35874
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35 13F-1 0.00000 -0.10941 0.00000 -0.36336 0.00000
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36 13F+2 -0.00927 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 0.00000 0.00000 0.01315 0.00000 -0.00848
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39 13F-3 0.00000 0.01295 0.00000 -0.00738 0.00000
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40 14F 0 0.61010 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.56787 0.00000 -0.25131
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42 14F-1 0.00000 0.57761 0.00000 -0.23530 0.00000
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43 14F+2 0.00162 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 0.00000 0.00000 -0.00572 0.00000 0.00298
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46 14F-3 0.00000 -0.00560 0.00000 0.00251 0.00000
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47 15G 0 -0.87694 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 -0.51388 0.00000 0.75922
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49 15G-1 0.00000 -0.54341 0.00000 0.74192 0.00000
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50 15G+2 0.05276 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00270 0.00000 -0.00776
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53 15G-3 0.00000 0.00321 0.00000 -0.00806 0.00000
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54 15G+4 -0.00136 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 2 H 1S -0.23213 0.00000 0.00000 0.00000 0.00000
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|
57 2S 1.63431 0.00000 0.00000 0.00000 0.00000
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|
58 3S 1.96774 0.00000 0.00000 0.00000 0.00000
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|
59 4S 0.19617 0.00000 0.00000 0.00000 0.00000
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|
60 5PX 0.00000 0.00000 0.05123 0.00000 -0.16919
|
|
61 5PY 0.00000 0.05739 0.00000 -0.16566 0.00000
|
|
62 5PZ -0.12736 0.00000 0.00000 0.00000 0.00000
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|
63 6PX 0.00000 0.00000 -0.56273 0.00000 0.66305
|
|
64 6PY 0.00000 -0.58979 0.00000 0.64678 0.00000
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|
65 6PZ 0.65995 0.00000 0.00000 0.00000 0.00000
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|
66 7PX 0.00000 0.00000 -0.52897 0.00000 0.23747
|
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67 7PY 0.00000 -0.53751 0.00000 0.22204 0.00000
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68 7PZ 0.40339 0.00000 0.00000 0.00000 0.00000
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|
69 8D 0 0.05707 0.00000 0.00000 0.00000 0.00000
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|
70 8D+1 0.00000 0.00000 -0.06430 0.00000 -0.18299
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71 8D-1 0.00000 -0.05749 0.00000 -0.18319 0.00000
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72 8D+2 0.00614 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 -0.14205 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 -0.51531 0.00000 0.46868
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76 9D-1 0.00000 -0.53443 0.00000 0.45570 0.00000
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77 9D+2 -0.01698 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 -0.23609 0.00000 0.00000 0.00000 0.00000
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|
80 10F+1 0.00000 0.00000 -0.43970 0.00000 -0.18657
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|
81 10F-1 0.00000 -0.43067 0.00000 -0.20091 0.00000
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82 10F+2 0.02525 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 -0.00453 0.00000 0.00832
|
|
85 10F-3 0.00000 -0.00476 0.00000 0.00794 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 6.10854 6.12803 6.13244 6.21055 6.21208
|
|
1 1 C 1S 0.00000 0.01363 0.00000 0.00000 0.00287
|
|
2 2S 0.00000 0.01062 0.00000 0.00000 0.00290
|
|
3 3S 0.00000 0.01068 0.00000 0.00000 -0.01707
|
|
4 4S 0.00000 -0.12686 0.00000 0.00000 0.01406
|
|
5 5S 0.00000 -0.20037 0.00000 0.00000 -0.00499
|
|
6 6PX 0.00000 0.00000 -0.58935 0.00000 0.00000
|
|
7 6PY -0.59036 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.93931 0.00000 0.00000 -0.19166
|
|
9 7PX 0.00000 0.00000 0.78357 0.00000 0.00000
|
|
10 7PY 0.77918 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 1.21012 0.00000 0.00000 0.25662
|
|
12 8PX 0.00000 0.00000 0.36362 0.00000 0.00000
|
|
13 8PY 0.36985 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 -0.56314 0.00000 0.00000 -0.18172
|
|
15 9PX 0.00000 0.00000 0.19831 0.00000 0.00000
|
|
16 9PY 0.19785 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.36046 0.00000 0.00000 0.06111
|
|
18 10D 0 0.00000 -0.52363 0.00000 0.00000 -0.12596
|
|
19 10D+1 0.00000 0.00000 -0.19300 0.00000 0.00000
|
|
20 10D-1 -0.18969 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.08850 0.00000 0.00000 0.59939
|
|
22 10D-2 0.00000 0.00000 0.00000 0.60549 0.00000
|
|
23 11D 0 0.00000 0.31968 0.00000 0.00000 0.10664
|
|
24 11D+1 0.00000 0.00000 -0.46732 0.00000 0.00000
|
|
25 11D-1 -0.47284 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.05397 0.00000 0.00000 -0.39437
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.39758 0.00000
|
|
28 12D 0 0.00000 -0.24828 0.00000 0.00000 -0.02171
|
|
29 12D+1 0.00000 0.00000 -0.58888 0.00000 0.00000
|
|
30 12D-1 -0.58982 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.03332 0.00000 0.00000 0.21034
|
|
32 12D-2 0.00000 0.00000 0.00000 0.21293 0.00000
|
|
33 13F 0 0.00000 -0.65041 0.00000 0.00000 -0.10053
|
|
34 13F+1 0.00000 0.00000 -0.81278 0.00000 0.00000
|
|
35 13F-1 -0.81879 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.19819 0.00000 0.00000 0.93731
|
|
37 13F-2 0.00000 0.00000 0.00000 0.95877 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.14656 0.00000 0.00000
|
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39 13F-3 -0.11155 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.39462 0.00000 0.00000 0.03211
|
|
41 14F+1 0.00000 0.00000 1.09696 0.00000 0.00000
|
|
42 14F-1 1.10179 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.12509 0.00000 0.00000 -0.60548
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.61870 0.00000
|
|
45 14F+3 0.00000 0.00000 0.06640 0.00000 0.00000
|
|
46 14F-3 0.05085 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.21415 0.00000 0.00000 -0.01624
|
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48 15G+1 0.00000 0.00000 -0.66849 0.00000 0.00000
|
|
49 15G-1 -0.66924 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 -0.07623 0.00000 0.00000 0.39505
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|
51 15G-2 0.00000 0.00000 0.00000 0.40261 0.00000
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|
52 15G+3 0.00000 0.00000 0.00283 0.00000 0.00000
|
|
53 15G-3 0.00162 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00056 0.00000 0.00000 -0.00303
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.00308 0.00000
|
|
56 2 H 1S 0.00000 0.17686 0.00000 0.00000 0.04184
|
|
57 2S 0.00000 -0.00404 0.00000 0.00000 -0.07736
|
|
58 3S 0.00000 0.26846 0.00000 0.00000 0.01940
|
|
59 4S 0.00000 0.12532 0.00000 0.00000 0.01298
|
|
60 5PX 0.00000 0.00000 -0.01136 0.00000 0.00000
|
|
61 5PY -0.01016 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.05283 0.00000 0.00000 0.00334
|
|
63 6PX 0.00000 0.00000 -0.65327 0.00000 0.00000
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64 6PY -0.65661 0.00000 0.00000 0.00000 0.00000
|
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65 6PZ 0.00000 0.16388 0.00000 0.00000 0.01512
|
|
66 7PX 0.00000 0.00000 -0.85170 0.00000 0.00000
|
|
67 7PY -0.85449 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.06043 0.00000 0.00000 -0.01113
|
|
69 8D 0 0.00000 -0.10740 0.00000 0.00000 -0.03450
|
|
70 8D+1 0.00000 0.00000 -0.10422 0.00000 0.00000
|
|
71 8D-1 -0.10494 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.01164 0.00000 0.00000 -0.06095
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.06208 0.00000
|
|
74 9D 0 0.00000 0.19619 0.00000 0.00000 0.05159
|
|
75 9D+1 0.00000 0.00000 -0.69817 0.00000 0.00000
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|
76 9D-1 -0.69952 0.00000 0.00000 0.00000 0.00000
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|
77 9D+2 0.00000 0.04887 0.00000 0.00000 -0.24140
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.24645 0.00000
|
|
79 10F 0 0.00000 -0.16851 0.00000 0.00000 -0.05021
|
|
80 10F+1 0.00000 0.00000 -0.36850 0.00000 0.00000
|
|
81 10F-1 -0.36727 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.04603 0.00000 0.00000 -0.25465
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.25872 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00179 0.00000 0.00000
|
|
85 10F-3 -0.00180 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 6.21346 6.21359 6.27670 6.27672 6.32500
|
|
1 1 C 1S 0.00000 0.00000 -0.00206 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.08086 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.23835 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.06859 0.00000 0.00000
|
|
6 6PX 0.00000 -0.08574 0.00000 0.00000 0.00000
|
|
7 6PY -0.06725 0.00000 0.00000 0.00000 -0.01272
|
|
8 6PZ 0.00000 0.00000 0.02683 0.00000 0.00000
|
|
9 7PX 0.00000 0.11688 0.00000 0.00000 0.00000
|
|
10 7PY 0.09243 0.00000 0.00000 0.00000 0.01787
|
|
11 7PZ 0.00000 0.00000 -0.03679 0.00000 0.00000
|
|
12 8PX 0.00000 0.01797 0.00000 0.00000 0.00000
|
|
13 8PY 0.00903 0.00000 0.00000 0.00000 0.00463
|
|
14 8PZ 0.00000 0.00000 0.24424 0.00000 0.00000
|
|
15 9PX 0.00000 0.02834 0.00000 0.00000 0.00000
|
|
16 9PY 0.02244 0.00000 0.00000 0.00000 0.00473
|
|
17 9PZ 0.00000 0.00000 0.01673 0.00000 0.00000
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|
18 10D 0 0.00000 0.00000 0.05838 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.02132 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.01554 0.00000 0.00000 0.00000 -0.00996
|
|
21 10D+2 0.00000 0.00000 1.21032 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 1.21176 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.12163 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.05074 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.03714 0.00000 0.00000 0.00000 -0.00187
|
|
26 11D+2 0.00000 0.00000 -0.98052 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.98175 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.07137 0.00000 0.00000
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|
29 12D+1 0.00000 -0.06394 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.04667 0.00000 0.00000 0.00000 -0.01429
|
|
31 12D+2 0.00000 0.00000 0.31579 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.31603 0.00000
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|
33 13F 0 0.00000 0.00000 -0.01128 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.10018 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.07604 0.00000 0.00000 0.00000 -0.01901
|
|
36 13F+2 0.00000 0.00000 -0.54968 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.55308 0.00000
|
|
38 13F+3 0.00000 1.13126 0.00000 0.00000 0.00000
|
|
39 13F-3 1.13536 0.00000 0.00000 0.00000 0.30474
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|
40 14F 0 0.00000 0.00000 0.08194 0.00000 0.00000
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41 14F+1 0.00000 0.12396 0.00000 0.00000 0.00000
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42 14F-1 0.09161 0.00000 0.00000 0.00000 0.02344
|
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43 14F+2 0.00000 0.00000 0.31596 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.31788 0.00000
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45 14F+3 0.00000 -0.48912 0.00000 0.00000 0.00000
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46 14F-3 -0.49106 0.00000 0.00000 0.00000 -0.24106
|
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47 15G 0 0.00000 0.00000 -0.05800 0.00000 0.00000
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48 15G+1 0.00000 -0.06848 0.00000 0.00000 0.00000
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49 15G-1 -0.04900 0.00000 0.00000 0.00000 -0.01651
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50 15G+2 0.00000 0.00000 -0.13322 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 -0.13430 0.00000
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52 15G+3 0.00000 -0.09539 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.09512 0.00000 0.00000 0.00000 0.42511
|
|
54 15G+4 0.00000 0.00000 -0.00160 0.00000 0.00000
|
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55 15G-4 0.00000 0.00000 0.00000 -0.00160 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.00991 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.16498 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.20603 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.01379 0.00000 0.00000
|
|
60 5PX 0.00000 -0.00511 0.00000 0.00000 0.00000
|
|
61 5PY -0.00449 0.00000 0.00000 0.00000 0.00203
|
|
62 5PZ 0.00000 0.00000 -0.00448 0.00000 0.00000
|
|
63 6PX 0.00000 -0.06574 0.00000 0.00000 0.00000
|
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64 6PY -0.04689 0.00000 0.00000 0.00000 -0.01375
|
|
65 6PZ 0.00000 0.00000 0.08261 0.00000 0.00000
|
|
66 7PX 0.00000 -0.09507 0.00000 0.00000 0.00000
|
|
67 7PY -0.06991 0.00000 0.00000 0.00000 -0.01661
|
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68 7PZ 0.00000 0.00000 0.05431 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.02548 0.00000 0.00000
|
|
70 8D+1 0.00000 -0.01419 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.01101 0.00000 0.00000 0.00000 -0.00254
|
|
72 8D+2 0.00000 0.00000 0.01725 0.00000 0.00000
|
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73 8D-2 0.00000 0.00000 0.00000 0.01734 0.00000
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74 9D 0 0.00000 0.00000 -0.00697 0.00000 0.00000
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75 9D+1 0.00000 -0.07453 0.00000 0.00000 0.00000
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76 9D-1 -0.05399 0.00000 0.00000 0.00000 -0.01196
|
|
77 9D+2 0.00000 0.00000 0.12874 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.12947 0.00000
|
|
79 10F 0 0.00000 0.00000 0.03619 0.00000 0.00000
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|
80 10F+1 0.00000 -0.04182 0.00000 0.00000 0.00000
|
|
81 10F-1 -0.03066 0.00000 0.00000 0.00000 -0.00789
|
|
82 10F+2 0.00000 0.00000 0.00556 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00544 0.00000
|
|
84 10F+3 0.00000 -0.23895 0.00000 0.00000 0.00000
|
|
85 10F-3 -0.23822 0.00000 0.00000 0.00000 0.95001
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 6.32501 6.43783 6.63790 6.86978 6.88439
|
|
1 1 C 1S 0.00000 -0.00908 0.02971 0.00000 0.00000
|
|
2 2S 0.00000 -0.03075 -0.12962 0.00000 0.00000
|
|
3 3S 0.00000 0.71898 -0.28930 0.00000 0.00000
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|
4 4S 0.00000 -2.51760 -3.24902 0.00000 0.00000
|
|
5 5S 0.00000 -0.93987 0.01819 0.00000 0.00000
|
|
6 6PX -0.01506 0.00000 0.00000 0.00000 0.23404
|
|
7 6PY 0.00000 0.00000 0.00000 0.23522 0.00000
|
|
8 6PZ 0.00000 0.04708 -0.75462 0.00000 0.00000
|
|
9 7PX 0.02094 0.00000 0.00000 0.00000 -0.29898
|
|
10 7PY 0.00000 0.00000 0.00000 -0.29892 0.00000
|
|
11 7PZ 0.00000 0.03896 2.06072 0.00000 0.00000
|
|
12 8PX 0.00591 0.00000 0.00000 0.00000 -0.96912
|
|
13 8PY 0.00000 0.00000 0.00000 -0.96629 0.00000
|
|
14 8PZ 0.00000 2.60872 1.34563 0.00000 0.00000
|
|
15 9PX 0.00544 0.00000 0.00000 0.00000 -0.00374
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00299 0.00000
|
|
17 9PZ 0.00000 0.32071 0.13046 0.00000 0.00000
|
|
18 10D 0 0.00000 0.68970 0.15464 0.00000 0.00000
|
|
19 10D+1 -0.01077 0.00000 0.00000 0.00000 -1.28668
|
|
20 10D-1 0.00000 0.00000 0.00000 -1.28809 0.00000
|
|
21 10D+2 0.00000 -0.05287 -0.00625 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -1.56373 -1.23591 0.00000 0.00000
|
|
24 11D+1 -0.00364 0.00000 0.00000 0.00000 1.86467
|
|
25 11D-1 0.00000 0.00000 0.00000 1.86393 0.00000
|
|
26 11D+2 0.00000 0.04459 0.00214 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.87390 -0.07538 0.00000 0.00000
|
|
29 12D+1 -0.01663 0.00000 0.00000 0.00000 0.24140
|
|
30 12D-1 0.00000 0.00000 0.00000 0.23847 0.00000
|
|
31 12D+2 0.00000 -0.01157 -0.00246 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 -0.46218 0.85074 0.00000 0.00000
|
|
34 13F+1 -0.02197 0.00000 0.00000 0.00000 -0.08014
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.08130 0.00000
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|
36 13F+2 0.00000 0.07155 -0.00551 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 0.30513 0.00000 0.00000 0.00000 -0.00195
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|
39 13F-3 0.00000 0.00000 0.00000 -0.00200 0.00000
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|
40 14F 0 0.00000 1.25168 -0.12156 0.00000 0.00000
|
|
41 14F+1 0.02768 0.00000 0.00000 0.00000 -0.90961
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.90718 0.00000
|
|
43 14F+2 0.00000 -0.04138 0.00765 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.24122 0.00000 0.00000 0.00000 0.00121
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00124 0.00000
|
|
47 15G 0 0.00000 -0.86236 -0.37758 0.00000 0.00000
|
|
48 15G+1 -0.01925 0.00000 0.00000 0.00000 0.75695
|
|
49 15G-1 0.00000 0.00000 0.00000 0.75569 0.00000
|
|
50 15G+2 0.00000 0.02159 -0.00723 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.42505 0.00000 0.00000 0.00000 -0.00191
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.00195 0.00000
|
|
54 15G+4 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.04991 0.67312 0.00000 0.00000
|
|
57 2S 0.00000 2.17119 -0.21968 0.00000 0.00000
|
|
58 3S 0.00000 2.26536 3.66138 0.00000 0.00000
|
|
59 4S 0.00000 0.23182 -0.33732 0.00000 0.00000
|
|
60 5PX 0.00198 0.00000 0.00000 0.00000 0.06358
|
|
61 5PY 0.00000 0.00000 0.00000 0.05962 0.00000
|
|
62 5PZ 0.00000 0.02166 -0.64753 0.00000 0.00000
|
|
63 6PX -0.01637 0.00000 0.00000 0.00000 0.98630
|
|
64 6PY 0.00000 0.00000 0.00000 0.98969 0.00000
|
|
65 6PZ 0.00000 1.07306 2.02544 0.00000 0.00000
|
|
66 7PX -0.01994 0.00000 0.00000 0.00000 0.84502
|
|
67 7PY 0.00000 0.00000 0.00000 0.83942 0.00000
|
|
68 7PZ 0.00000 0.50614 1.37358 0.00000 0.00000
|
|
69 8D 0 0.00000 0.35221 -0.09291 0.00000 0.00000
|
|
70 8D+1 -0.00289 0.00000 0.00000 0.00000 -0.17034
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.16673 0.00000
|
|
72 8D+2 0.00000 -0.00265 0.00216 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.03143 1.17278 0.00000 0.00000
|
|
75 9D+1 -0.01479 0.00000 0.00000 0.00000 1.23538
|
|
76 9D-1 0.00000 0.00000 0.00000 1.23182 0.00000
|
|
77 9D+2 0.00000 -0.01574 0.00450 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.56445 0.46555 0.00000 0.00000
|
|
80 10F+1 -0.00933 0.00000 0.00000 0.00000 0.07633
|
|
81 10F-1 0.00000 0.00000 0.00000 0.07365 0.00000
|
|
82 10F+2 0.00000 -0.00133 0.01357 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.94982 0.00000 0.00000 0.00000 -0.00213
|
|
85 10F-3 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 7.51097 7.51100 7.76754 7.77513 7.89765
|
|
1 1 C 1S 0.00000 0.00063 0.00000 0.00000 -0.05152
|
|
2 2S 0.00000 -0.00074 0.00000 0.00000 0.13582
|
|
3 3S 0.00000 -0.02465 0.00000 0.00000 1.46890
|
|
4 4S 0.00000 0.05878 0.00000 0.00000 -0.75060
|
|
5 5S 0.00000 0.00505 0.00000 0.00000 0.29249
|
|
6 6PX 0.00000 0.00000 0.00000 0.20561 0.00000
|
|
7 6PY 0.00000 0.00000 0.20812 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00163 0.00000 0.00000 -0.02400
|
|
9 7PX 0.00000 0.00000 0.00000 -0.44638 0.00000
|
|
10 7PY 0.00000 0.00000 -0.45014 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00391 0.00000 0.00000 -0.94091
|
|
12 8PX 0.00000 0.00000 0.00000 -0.13914 0.00000
|
|
13 8PY 0.00000 0.00000 -0.14480 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.05308 0.00000 0.00000 1.03352
|
|
15 9PX 0.00000 0.00000 0.00000 -0.13865 0.00000
|
|
16 9PY 0.00000 0.00000 -0.13879 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.00032 0.00000 0.00000 -0.17567
|
|
18 10D 0 0.00000 -0.01834 0.00000 0.00000 0.78708
|
|
19 10D+1 0.00000 0.00000 0.00000 0.19254 0.00000
|
|
20 10D-1 0.00000 0.00000 0.18751 0.00000 0.00000
|
|
21 10D+2 0.00000 0.24294 0.00000 0.00000 0.00039
|
|
22 10D-2 0.24287 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.02915 0.00000 0.00000 -0.61253
|
|
24 11D+1 0.00000 0.00000 0.00000 0.23681 0.00000
|
|
25 11D-1 0.00000 0.00000 0.24821 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.45890 0.00000 0.00000 -0.00421
|
|
27 11D-2 -0.45889 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.01387 0.00000 0.00000 -0.32043
|
|
29 12D+1 0.00000 0.00000 0.00000 0.17551 0.00000
|
|
30 12D-1 0.00000 0.00000 0.17771 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00856 0.00000 0.00000 -0.00081
|
|
32 12D-2 0.00854 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00133 0.00000 0.00000 -0.35528
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.52012 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.51940 0.00000 0.00000
|
|
36 13F+2 0.00000 0.39122 0.00000 0.00000 0.00792
|
|
37 13F-2 0.39131 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00101 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.01351 0.00000 0.00000 0.41964
|
|
41 14F+1 0.00000 0.00000 0.00000 0.08965 0.00000
|
|
42 14F-1 0.00000 0.00000 0.08213 0.00000 0.00000
|
|
43 14F+2 0.00000 0.28768 0.00000 0.00000 0.00383
|
|
44 14F-2 0.28772 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00754 0.00000 0.00000 0.15700
|
|
48 15G+1 0.00000 0.00000 0.00000 0.11093 0.00000
|
|
49 15G-1 0.00000 0.00000 0.11598 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.74332 0.00000 0.00000 -0.01261
|
|
51 15G-2 -0.74344 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00063 0.00000 0.00000 0.00002
|
|
55 15G-4 0.00063 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00520 0.00000 0.00000 0.13250
|
|
57 2S 0.00000 -0.02238 0.00000 0.00000 0.50188
|
|
58 3S 0.00000 -0.05382 0.00000 0.00000 0.11045
|
|
59 4S 0.00000 0.00720 0.00000 0.00000 -0.45906
|
|
60 5PX 0.00000 0.00000 0.00000 1.27911 0.00000
|
|
61 5PY 0.00000 0.00000 1.27809 0.00000 0.00000
|
|
62 5PZ 0.00000 0.02252 0.00000 0.00000 -0.86749
|
|
63 6PX 0.00000 0.00000 0.00000 -1.07882 0.00000
|
|
64 6PY 0.00000 0.00000 -1.06949 0.00000 0.00000
|
|
65 6PZ 0.00000 -0.03857 0.00000 0.00000 0.81816
|
|
66 7PX 0.00000 0.00000 0.00000 0.82623 0.00000
|
|
67 7PY 0.00000 0.00000 0.83128 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.00296 0.00000 0.00000 -0.96321
|
|
69 8D 0 0.00000 -0.00720 0.00000 0.00000 0.42940
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.22444 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.22189 0.00000 0.00000
|
|
72 8D+2 0.00000 0.01841 0.00000 0.00000 0.00197
|
|
73 8D-2 0.01847 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00488 0.00000 0.00000 -1.02668
|
|
75 9D+1 0.00000 0.00000 0.00000 0.59729 0.00000
|
|
76 9D-1 0.00000 0.00000 0.60449 0.00000 0.00000
|
|
77 9D+2 0.00000 0.48474 0.00000 0.00000 0.00706
|
|
78 9D-2 0.48479 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00623 0.00000 0.00000 -0.90497
|
|
80 10F+1 0.00000 0.00000 0.00000 0.65382 0.00000
|
|
81 10F-1 0.00000 0.00000 0.65732 0.00000 0.00000
|
|
82 10F+2 0.00000 1.13035 0.00000 0.00000 0.01779
|
|
83 10F-2 1.13060 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 -0.00132 0.00000
|
|
85 10F-3 0.00000 0.00000 -0.00132 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 8.31058 8.31060 8.69283 8.77186 8.77978
|
|
1 1 C 1S 0.00035 0.00000 0.04421 0.00000 0.00000
|
|
2 2S -0.00043 0.00000 -0.05702 0.00000 0.00000
|
|
3 3S -0.01843 0.00000 -2.00373 0.00000 0.00000
|
|
4 4S 0.08186 0.00000 8.39422 0.00000 0.00000
|
|
5 5S 0.02161 0.00000 2.31337 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.21776
|
|
7 6PY 0.00000 0.00000 0.00000 0.21758 0.00000
|
|
8 6PZ 0.00357 0.00000 0.38018 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.52758
|
|
10 7PY 0.00000 0.00000 0.00000 -0.52682 0.00000
|
|
11 7PZ -0.00579 0.00000 -0.52222 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.98678
|
|
13 8PY 0.00000 0.00000 0.00000 -0.98910 0.00000
|
|
14 8PZ -0.06346 0.00000 -6.56059 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01340
|
|
16 9PY 0.00000 0.00000 0.00000 0.01365 0.00000
|
|
17 9PZ -0.00712 0.00000 -0.76485 0.00000 0.00000
|
|
18 10D 0 -0.00943 0.00000 -0.97294 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.09060
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.09160 0.00000
|
|
21 10D+2 0.00579 0.00000 0.00269 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00576 0.00000 0.00000 0.00000
|
|
23 11D 0 0.02398 0.00000 2.46980 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.13247
|
|
25 11D-1 0.00000 0.00000 0.00000 1.13413 0.00000
|
|
26 11D+2 0.03495 0.00000 -0.00278 0.00000 0.00000
|
|
27 11D-2 0.00000 0.03498 0.00000 0.00000 0.00000
|
|
28 12D 0 0.01621 0.00000 1.74655 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.47002
|
|
30 12D-1 0.00000 0.00000 0.00000 0.47092 0.00000
|
|
31 12D+2 0.12146 0.00000 -0.00019 0.00000 0.00000
|
|
32 12D-2 0.00000 0.12145 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00100 0.00000 -0.02874 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.23851
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.23852 0.00000
|
|
36 13F+2 0.10372 0.00000 -0.00169 0.00000 0.00000
|
|
37 13F-2 0.00000 0.10372 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
40 14F 0 -0.00957 0.00000 -1.10790 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.65711
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.65908 0.00000
|
|
43 14F+2 -0.22403 0.00000 0.00226 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.22404 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
47 15G 0 0.00296 0.00000 0.31522 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.06957
|
|
49 15G-1 0.00000 0.00000 0.00000 0.07240 0.00000
|
|
50 15G+2 0.00771 0.00000 0.00038 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00771 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
54 15G+4 0.00007 0.00000 -0.00001 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00862 0.00000 0.95305 0.00000 0.00000
|
|
57 2S -0.02654 0.00000 -3.06335 0.00000 0.00000
|
|
58 3S -0.08177 0.00000 -8.12284 0.00000 0.00000
|
|
59 4S -0.00705 0.00000 -0.86358 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.89470
|
|
61 5PY 0.00000 0.00000 0.00000 -0.89335 0.00000
|
|
62 5PZ 0.00227 0.00000 -0.12696 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 1.35214
|
|
64 6PY 0.00000 0.00000 0.00000 1.35310 0.00000
|
|
65 6PZ -0.01906 0.00000 -1.61288 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.86328
|
|
67 7PY 0.00000 0.00000 0.00000 0.86476 0.00000
|
|
68 7PZ -0.03669 0.00000 -3.80247 0.00000 0.00000
|
|
69 8D 0 0.00625 0.00000 0.74709 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -1.06183
|
|
71 8D-1 0.00000 0.00000 0.00000 -1.06266 0.00000
|
|
72 8D+2 1.24873 0.00000 -0.01096 0.00000 0.00000
|
|
73 8D-2 0.00000 1.24878 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.01194 0.00000 -1.21554 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 1.77831
|
|
76 9D-1 0.00000 0.00000 0.00000 1.77992 0.00000
|
|
77 9D+2 -0.75684 0.00000 0.00670 0.00000 0.00000
|
|
78 9D-2 0.00000 -0.75687 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00209 0.00000 0.21978 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.78097
|
|
81 10F-1 0.00000 0.00000 0.00000 0.78136 0.00000
|
|
82 10F+2 -0.13280 0.00000 0.00067 0.00000 0.00000
|
|
83 10F-2 0.00000 -0.13280 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00045 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 9.84516 9.86036 10.05362 11.48441 22.32092
|
|
1 1 C 1S 0.00000 0.00000 0.06552 -0.30544 2.14033
|
|
2 2S 0.00000 0.00000 -0.16048 -0.17656 3.16372
|
|
3 3S 0.00000 0.00000 -1.42635 -1.63326 2.95830
|
|
4 4S 0.00000 0.00000 -1.86345 9.46452 -0.55664
|
|
5 5S 0.00000 0.00000 -0.63323 1.49008 0.29317
|
|
6 6PX 0.00000 0.44885 0.00000 0.00000 0.00000
|
|
7 6PY 0.44874 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.11567 0.94578 0.33095
|
|
9 7PX 0.00000 -0.88234 0.00000 0.00000 0.00000
|
|
10 7PY -0.88182 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 1.38392 -2.63030 -1.56556
|
|
12 8PX 0.00000 -0.92303 0.00000 0.00000 0.00000
|
|
13 8PY -0.92030 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.71914 -6.51507 -0.00777
|
|
15 9PX 0.00000 0.07223 0.00000 0.00000 0.00000
|
|
16 9PY 0.07241 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.35662 -0.61766 0.01317
|
|
18 10D 0 0.00000 0.00000 -0.72971 -0.07182 0.21993
|
|
19 10D+1 0.00000 -0.30207 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.30089 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00098 0.00027 0.00032
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.34685 3.26751 0.68822
|
|
24 11D+1 0.00000 1.88896 0.00000 0.00000 0.00000
|
|
25 11D-1 1.88609 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00115 -0.00067 0.00003
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.11109 1.78141 -0.26944
|
|
29 12D+1 0.00000 0.23229 0.00000 0.00000 0.00000
|
|
30 12D-1 0.23090 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00024 0.00036 -0.00015
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.13621 -0.90983 -0.36709
|
|
34 13F+1 0.00000 -0.91538 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.91271 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00128 0.00029 -0.00001
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00035 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.47683 -1.24218 0.06773
|
|
41 14F+1 0.00000 -0.87684 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.87556 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00012 0.00001 0.00004
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.53969 0.59863 0.09484
|
|
48 15G+1 0.00000 0.92275 0.00000 0.00000 0.00000
|
|
49 15G-1 0.92085 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00134 0.00004 -0.00003
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.44214 1.57065 0.38434
|
|
57 2S 0.00000 0.00000 -0.94448 -5.04880 -0.77210
|
|
58 3S 0.00000 0.00000 3.66372 -8.17939 -0.63597
|
|
59 4S 0.00000 0.00000 0.14233 -0.27978 -0.03427
|
|
60 5PX 0.00000 -0.93087 0.00000 0.00000 0.00000
|
|
61 5PY -0.93380 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 -1.67021 0.56535 0.35249
|
|
63 6PX 0.00000 2.30450 0.00000 0.00000 0.00000
|
|
64 6PY 2.30475 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 1.77289 -4.25891 -1.41604
|
|
66 7PX 0.00000 0.47582 0.00000 0.00000 0.00000
|
|
67 7PY 0.47258 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 1.87763 -3.07353 -0.42740
|
|
69 8D 0 0.00000 0.00000 -0.72116 -1.02994 -0.19950
|
|
70 8D+1 0.00000 0.77780 0.00000 0.00000 0.00000
|
|
71 8D-1 0.77855 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00099 -0.00034 -0.00002
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 1.78078 -1.17741 -0.85827
|
|
75 9D+1 0.00000 1.34981 0.00000 0.00000 0.00000
|
|
76 9D-1 1.34640 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00017 0.00030 0.00004
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.65565 -0.53822 -0.42678
|
|
80 10F+1 0.00000 1.13592 0.00000 0.00000 0.00000
|
|
81 10F-1 1.13548 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00156 0.00013 -0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40964
|
|
2 2S -0.28355 0.21264
|
|
3 3S -0.02362 0.04979 0.06968
|
|
4 4S -0.07548 0.12138 0.14564 0.30910
|
|
5 5S -0.03713 0.06239 0.07722 0.17198 0.11845
|
|
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 -0.00468 0.00673 0.00750 0.02254 0.03058
|
|
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 -0.00486 0.00947 0.01292 0.04033 0.05816
|
|
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 -0.00679 0.01351 0.01858 0.05381 0.06988
|
|
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 -0.00770 0.01343 0.01709 0.04286 0.04214
|
|
18 10D 0 -0.00026 0.00037 0.00040 0.00040 -0.00101
|
|
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 -0.00019 0.00025 0.00026 0.00055 0.00028
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00072 0.00095 0.00095 0.00076 -0.00306
|
|
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 0.00035 -0.00030 -0.00014 -0.00034 -0.00024
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00052 0.00033 -0.00005 -0.00132 -0.00419
|
|
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 -0.00057 0.00093 0.00114 0.00235 0.00116
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00019 -0.00026 -0.00029 -0.00056 -0.00017
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00002 -0.00003 -0.00004 -0.00014 -0.00021
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00050 -0.00070 -0.00075 -0.00156 -0.00074
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00013 -0.00024 -0.00031 -0.00080 -0.00085
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00006 0.00007 0.00005 0.00010 0.00005
|
|
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 0.00001 -0.00001 -0.00001 -0.00001 0.00005
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00297 0.00470 0.00551 0.00783 -0.00627
|
|
57 2S -0.00710 0.01174 0.01422 0.01990 -0.01708
|
|
58 3S -0.00108 0.00359 0.00566 -0.00494 -0.04884
|
|
59 4S 0.00283 -0.00502 -0.00648 -0.01874 -0.02422
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ -0.00054 0.00080 0.00090 0.00171 0.00038
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ -0.00051 0.00141 0.00218 0.00338 -0.00143
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00061 0.00001 0.00084 0.00025 -0.00387
|
|
69 8D 0 -0.00005 0.00015 0.00025 0.00044 0.00001
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 -0.00001 -0.00001 -0.00002 -0.00002
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00030 -0.00015 0.00011 -0.00014 -0.00101
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00001 0.00001 0.00002 0.00009 0.00020
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00016 -0.00013 -0.00005 -0.00016 -0.00022
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 -0.00001 -0.00001 -0.00002 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.02728
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.01597
|
|
9 7PX 0.05458 0.00000 0.00000 0.10921
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.03128 0.00000 0.00000
|
|
12 8PX 0.07450 0.00000 0.00000 0.14907 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.03560 0.00000 0.00000
|
|
15 9PX 0.04394 0.00000 0.00000 0.08792 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.01763 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00095 0.00000 0.00000
|
|
19 10D+1 -0.00051 0.00000 0.00000 -0.00103 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00271 0.00000 0.00000
|
|
24 11D+1 -0.00181 0.00000 0.00000 -0.00362 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00283 0.00000 0.00000
|
|
29 12D+1 -0.00409 0.00000 0.00000 -0.00818 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
34 13F+1 -0.00025 0.00000 0.00000 -0.00049 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
41 14F+1 -0.00048 0.00000 0.00000 -0.00097 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.00004 0.00000 0.00000 -0.00007 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.00786 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.02090 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 -0.03696 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -0.01231 0.00000 0.00000
|
|
60 5PX 0.00053 0.00000 0.00000 0.00105 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
63 6PX 0.00163 0.00000 0.00000 0.00326 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
66 7PX 0.00277 0.00000 0.00000 0.00555 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
70 8D+1 0.00020 0.00000 0.00000 0.00039 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
75 9D+1 0.00053 0.00000 0.00000 0.00106 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 -0.00011 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00000
|
|
77 9D+2 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40964
|
|
2 2S -0.28355 0.21264
|
|
3 3S -0.02362 0.04979 0.06968
|
|
4 4S -0.07548 0.12138 0.14564 0.30910
|
|
5 5S -0.03713 0.06239 0.07722 0.17198 0.11845
|
|
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 -0.00468 0.00673 0.00750 0.02254 0.03058
|
|
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 -0.00486 0.00947 0.01292 0.04033 0.05816
|
|
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 -0.00679 0.01351 0.01858 0.05381 0.06988
|
|
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 -0.00770 0.01343 0.01709 0.04286 0.04214
|
|
18 10D 0 -0.00026 0.00037 0.00040 0.00040 -0.00101
|
|
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 -0.00019 0.00025 0.00026 0.00055 0.00028
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00072 0.00095 0.00095 0.00076 -0.00306
|
|
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 0.00035 -0.00030 -0.00014 -0.00034 -0.00024
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00052 0.00033 -0.00005 -0.00132 -0.00419
|
|
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 -0.00057 0.00093 0.00114 0.00235 0.00116
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00019 -0.00026 -0.00029 -0.00056 -0.00017
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00002 -0.00003 -0.00004 -0.00014 -0.00021
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00050 -0.00070 -0.00075 -0.00156 -0.00074
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00013 -0.00024 -0.00031 -0.00080 -0.00085
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00006 0.00007 0.00005 0.00010 0.00005
|
|
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 0.00001 -0.00001 -0.00001 -0.00001 0.00005
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00297 0.00470 0.00551 0.00783 -0.00627
|
|
57 2S -0.00710 0.01174 0.01422 0.01990 -0.01708
|
|
58 3S -0.00108 0.00359 0.00566 -0.00494 -0.04884
|
|
59 4S 0.00283 -0.00502 -0.00648 -0.01874 -0.02422
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ -0.00054 0.00080 0.00090 0.00171 0.00038
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ -0.00051 0.00141 0.00218 0.00338 -0.00143
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00061 0.00001 0.00084 0.00025 -0.00387
|
|
69 8D 0 -0.00005 0.00015 0.00025 0.00044 0.00001
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 -0.00001 -0.00001 -0.00002 -0.00002
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00030 -0.00015 0.00011 -0.00014 -0.00101
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00001 0.00001 0.00002 0.00009 0.00020
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00016 -0.00013 -0.00005 -0.00016 -0.00022
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 -0.00001 -0.00001 -0.00002 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.01597
|
|
9 7PX 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 0.03128 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 0.03560 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 0.01763 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00095 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 0.00002 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00271 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00283 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.00786 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.02090 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 -0.03696 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -0.01231 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.06136
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.06973 0.00000 0.00000 0.07948
|
|
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 0.03431 0.00000 0.00000 0.03957 0.00000
|
|
18 10D 0 -0.00188 0.00000 0.00000 -0.00209 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 0.00004 0.00000 0.00000 0.00006 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00537 0.00000 0.00000 -0.00598 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00013 0.00000 0.00000 -0.00016 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00559 0.00000 0.00000 -0.00628 0.00000
|
|
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 0.00007 0.00000 0.00000 0.00015 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00015 0.00000 0.00000 0.00015 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00023 0.00000 0.00000 -0.00026 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00074 0.00000 0.00000 -0.00085 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
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 0.00008 0.00000 0.00000 0.00009 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.01567 0.00000 0.00000 -0.01730 0.00000
|
|
57 2S -0.04163 0.00000 0.00000 -0.04598 0.00000
|
|
58 3S -0.07306 0.00000 0.00000 -0.08181 0.00000
|
|
59 4S -0.02411 0.00000 0.00000 -0.02748 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ -0.00067 0.00000 0.00000 -0.00070 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ -0.00476 0.00000 0.00000 -0.00523 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ -0.00626 0.00000 0.00000 -0.00699 0.00000
|
|
69 8D 0 -0.00031 0.00000 0.00000 -0.00034 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 -0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00149 0.00000 0.00000 -0.00167 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00025 0.00000 0.00000 0.00028 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00022 0.00000 0.00000 -0.00025 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00002 0.00000 0.00000 0.00003 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.02065
|
|
18 10D 0 0.00000 -0.00093 0.00007
|
|
19 10D+1 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 0.00006 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00269 0.00019 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.00296 0.00019 0.00000 0.00000
|
|
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 0.00000 0.00021 0.00001 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00004 -0.00001 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00013 0.00001 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00011 -0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00002
|
|
57 2S 0.00000 0.00001 0.00000 0.00000 -0.00006
|
|
58 3S 0.00000 0.00001 0.00000 0.00000 -0.00010
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.00517
|
|
57 2S 0.01367 0.03616
|
|
58 3S 0.02143 0.05680 0.09361
|
|
59 4S 0.00597 0.01588 0.02827 0.00951
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00031 0.00081 0.00112 0.00024 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00163 0.00432 0.00667 0.00180 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00188 0.00499 0.00814 0.00242 0.00000
|
|
69 8D 0 0.00012 0.00032 0.00047 0.00012 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00001 0.00002 0.00001 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00043 0.00115 0.00191 0.00058 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00007 -0.00018 -0.00031 -0.00010 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00006 0.00015 0.00026 0.00009 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 -0.00001 -0.00002 -0.00003 -0.00001 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00000
|
|
62 5PZ 0.00000 0.00002
|
|
63 6PX 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00010 0.00000 0.00000 0.00052
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00010 0.00000 0.00000 0.00059
|
|
69 8D 0 0.00000 0.00001 0.00000 0.00000 0.00004
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00002 0.00000 0.00000 0.00014
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00000
|
|
67 7PY 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00071
|
|
69 8D 0 0.00000 0.00000 0.00004 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00017 0.00001 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
|
|
72 8D+2 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00004
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00000
|
|
77 9D+2 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 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 0.81928
|
|
2 2S 0.47278 0.42529
|
|
3 3S -0.01585 -0.06373 0.13936
|
|
4 4S -0.02713 -0.09229 0.24913 0.61821
|
|
5 5S -0.00669 -0.02497 0.08570 0.29109 0.23689
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00001 0.00051 0.00193 -0.00168
|
|
57 2S -0.00018 -0.00084 0.00495 0.01253 -0.01161
|
|
58 3S -0.00011 -0.00085 0.00388 -0.00528 -0.06021
|
|
59 4S 0.00029 0.00116 -0.00442 -0.02146 -0.03829
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 -0.00001 0.00018 0.00039 0.00004
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ -0.00004 -0.00028 0.00133 0.00208 -0.00043
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00014 -0.00001 0.00091 0.00029 -0.00288
|
|
69 8D 0 0.00000 -0.00001 0.00005 0.00005 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00007 0.00007 0.00008 -0.00006 -0.00011
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00001 0.00003 -0.00001 -0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.02728
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.03193
|
|
9 7PX 0.03566 0.00000 0.00000 0.10921
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.04087 0.00000 0.00000
|
|
12 8PX 0.02048 0.00000 0.00000 0.10819 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.01957 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00000
|
|
62 5PZ 0.00000 0.00005
|
|
63 6PX 0.00000 0.00000 0.00010
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00015 0.00000 0.00000 0.00104
|
|
66 7PX 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00006 0.00000 0.00000 0.00084
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00028
|
|
67 7PY 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00142
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
|
|
72 8D+2 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00008
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00000
|
|
77 9D+2 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.24256 0.62128 0.62128 0.00000
|
|
2 2S 0.71632 0.35816 0.35816 0.00000
|
|
3 3S 0.40208 0.20104 0.20104 0.00000
|
|
4 4S 1.02946 0.51473 0.51473 0.00000
|
|
5 5S 0.46684 0.23342 0.23342 0.00000
|
|
6 6PX 0.08767 0.08767 0.00000 0.08767
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.10845 0.05423 0.05423 0.00000
|
|
9 7PX 0.28286 0.28286 0.00000 0.28286
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.37340 0.18670 0.18670 0.00000
|
|
12 8PX 0.42400 0.42400 0.00000 0.42400
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.51160 0.25580 0.25580 0.00000
|
|
15 9PX 0.19095 0.19095 0.00000 0.19095
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.19878 0.09939 0.09939 0.00000
|
|
18 10D 0 0.00126 0.00063 0.00063 0.00000
|
|
19 10D+1 0.00006 0.00006 0.00000 0.00006
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00968 0.00484 0.00484 0.00000
|
|
24 11D+1 0.00044 0.00044 0.00000 0.00044
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.01228 0.00614 0.00614 0.00000
|
|
29 12D+1 0.00119 0.00119 0.00000 0.00119
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00004 0.00002 0.00002 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00011 0.00006 0.00006 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00035 0.00017 0.00017 0.00000
|
|
41 14F+1 -0.00002 -0.00002 0.00000 -0.00002
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00001 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.06643 0.03321 0.03321 0.00000
|
|
57 2S 0.30369 0.15184 0.15184 0.00000
|
|
58 3S 0.47727 0.23864 0.23864 0.00000
|
|
59 4S 0.05843 0.02922 0.02922 0.00000
|
|
60 5PX 0.00032 0.00032 0.00000 0.00032
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00139 0.00070 0.00070 0.00000
|
|
63 6PX 0.00264 0.00264 0.00000 0.00264
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.01235 0.00617 0.00617 0.00000
|
|
66 7PX 0.00864 0.00864 0.00000 0.00864
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00575 0.00287 0.00287 0.00000
|
|
69 8D 0 0.00027 0.00013 0.00013 0.00000
|
|
70 8D+1 0.00010 0.00010 0.00000 0.00010
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00106 0.00053 0.00053 0.00000
|
|
75 9D+1 0.00109 0.00109 0.00000 0.00109
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00011 0.00005 0.00005 0.00000
|
|
80 10F+1 0.00007 0.00007 0.00000 0.00007
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.794902 0.265496
|
|
2 H 0.265496 0.674106
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.975015 0.012131
|
|
2 H 0.012131 0.000723
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.060398 0.987146
|
|
2 H 0.060398 0.012854
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 19.6103
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.5664 Tot= 1.5664
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.7465 YY= -5.6370 ZZ= -7.7302
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7086 YY= 1.4009 ZZ= -0.6923
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1447 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7798 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.5436 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.8271 YYYY= -5.3995 ZZZZ= -15.3750 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.5376 XXZZ= -4.4340 YYZZ= -3.6655
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.808234701212D+00 E-N=-9.481304864358D+01 KE= 3.824826555984D+01
|
|
Symmetry A1 KE= 3.704113707830D+01
|
|
Symmetry A2 KE= 3.837842620679D-36
|
|
Symmetry B1 KE= 1.207128481542D+00
|
|
Symmetry B2 KE= 9.052014185355D-33
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -11.326546 16.051123
|
|
2 O -0.870586 1.298941
|
|
3 O -0.474557 1.170504
|
|
4 O -0.415011 1.207128
|
|
5 V 0.031193 0.699524
|
|
6 V 0.135728 0.359625
|
|
7 V 0.316026 0.472173
|
|
8 V 0.323127 0.679449
|
|
9 V 0.376711 1.026691
|
|
10 V 0.379985 0.809409
|
|
11 V 0.489174 1.248139
|
|
12 V 0.566450 0.755341
|
|
13 V 0.576661 0.753312
|
|
14 V 0.616068 0.758919
|
|
15 V 0.616681 0.759234
|
|
16 V 0.836426 0.988331
|
|
17 V 0.900046 1.002651
|
|
18 V 0.905038 0.997322
|
|
19 V 1.116198 1.699969
|
|
20 V 1.415279 1.992791
|
|
21 V 1.496090 2.809973
|
|
22 V 1.528197 2.926505
|
|
23 V 1.639322 2.916572
|
|
24 V 1.817580 2.028687
|
|
25 V 1.817627 2.030360
|
|
26 V 1.888600 2.098962
|
|
27 V 1.888619 2.099043
|
|
28 V 1.926399 2.475258
|
|
29 V 1.932525 2.474240
|
|
30 V 2.071551 2.686929
|
|
31 V 2.071631 2.676379
|
|
32 V 2.127001 2.729626
|
|
33 V 2.161090 3.756513
|
|
34 V 2.174081 2.426378
|
|
35 V 2.185093 2.426108
|
|
36 V 2.534215 2.708197
|
|
37 V 2.534249 2.705030
|
|
38 V 2.622811 2.869269
|
|
39 V 2.630708 2.867495
|
|
40 V 2.644812 3.311642
|
|
41 V 3.402831 4.185834
|
|
42 V 3.420045 3.828708
|
|
43 V 3.431379 3.829753
|
|
44 V 3.752500 4.792338
|
|
45 V 4.995470 5.433957
|
|
46 V 4.995470 5.433945
|
|
47 V 5.081401 5.560787
|
|
48 V 5.081401 5.560779
|
|
49 V 5.220207 5.702948
|
|
50 V 5.220818 5.698251
|
|
51 V 5.444925 6.819765
|
|
52 V 5.582909 9.489917
|
|
53 V 5.583112 9.469111
|
|
54 V 5.701662 6.697659
|
|
55 V 5.718813 6.688042
|
|
56 V 6.108543 7.636935
|
|
57 V 6.128026 8.949131
|
|
58 V 6.132440 7.632670
|
|
59 V 6.210554 7.358533
|
|
60 V 6.212083 7.430021
|
|
61 V 6.213457 7.267294
|
|
62 V 6.213589 7.270307
|
|
63 V 6.276705 8.082140
|
|
64 V 6.276716 8.082047
|
|
65 V 6.325001 6.655852
|
|
66 V 6.325010 6.656171
|
|
67 V 6.437830 7.313318
|
|
68 V 6.637901 8.816173
|
|
69 V 6.869779 8.498410
|
|
70 V 6.884391 8.494442
|
|
71 V 7.510972 7.963420
|
|
72 V 7.511001 7.963742
|
|
73 V 7.767542 8.617453
|
|
74 V 7.775125 8.617097
|
|
75 V 7.897652 8.883460
|
|
76 V 8.310582 8.827904
|
|
77 V 8.310603 8.827777
|
|
78 V 8.692826 10.337354
|
|
79 V 8.771856 9.386794
|
|
80 V 8.779779 9.387112
|
|
81 V 9.845155 10.872513
|
|
82 V 9.860357 10.873515
|
|
83 V 10.053623 11.379000
|
|
84 V 11.484407 15.164234
|
|
85 V 22.320916 51.978081
|
|
Total kinetic energy from orbitals= 3.945539404138D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.280198 -0.640401 -0.639797
|
|
2 Atom 0.000689 -0.066769 0.066080
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.6404 -85.936 -30.664 -28.665 0.0000 1.0000 0.0000
|
|
1 C(13) Bbb -0.6398 -85.855 -30.635 -28.638 0.0000 0.0000 1.0000
|
|
Bcc 1.2802 171.790 61.299 57.303 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0668 -35.625 -12.712 -11.883 0.0000 1.0000 0.0000
|
|
2 H(1) Bbb 0.0007 0.368 0.131 0.123 1.0000 0.0000 0.0000
|
|
Bcc 0.0661 35.257 12.581 11.760 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Mar 29 19:56:42 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H1(2)\LOOS\29-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\Ve
|
|
rsion=ES64L-G09RevD.01\HF=-38.2789459\MP2=-38.3926566\MP3=-38.409748\P
|
|
UHF=-38.2789459\PMP2-0=-38.3926566\MP4SDQ=-38.4130105\CCSD=-38.4148968
|
|
\CCSD(T)=-38.4187067\RMSD=1.619e-09\PG=C*V [C*(H1C1)]\\@
|
|
|
|
|
|
The juvenile sea squirt wanders through the sea searching
|
|
for a suitable rock or hunk of coral to cling to and make
|
|
its home for life. For this task it has a rudimentary
|
|
nervous system. When it finds its spot and takes root, it
|
|
doesn't need its brain any more so it eats it.
|
|
It's rather like getting tenure.
|
|
|
|
-- source unknown
|
|
Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds.
|
|
File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 19:56:42 2019.
|