4737 lines
312 KiB
Plaintext
4737 lines
312 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HF.inp
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Output=HF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48362.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48363.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 30 11:44:01 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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H 1 R
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Variables:
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R 0.91946
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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= 19 1
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AtmWgt= 18.9984033 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.7928460
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AtZNuc= 9.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 11:44:01 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 9 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.919458
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---------------------------------------------------------------------
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Stoichiometry FH
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Framework group C*V[C*(HF)]
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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 9 0 0.000000 0.000000 0.091946
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2 1 0 0.000000 0.000000 -0.827512
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
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Leave Link 202 at Sat Mar 30 11:44:01 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 F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
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0.1843000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
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0.7124000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.173752367841
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0.2637000000D+00 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.173752367841
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.173752367841
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0.1953000000D+01 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.173752367841
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0.6702000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.173752367841
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0.2166000000D+00 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.173752367841
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0.5014000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.173752367841
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0.1725000000D+01 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.173752367841
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0.5860000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.173752367841
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0.3562000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.173752367841
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0.1148000000D+01 0.1000000000D+01
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Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.173752367841
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0.2376000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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 -1.563771310569
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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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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 5.1797855257 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 11:44:01 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= 1.40D-03 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 Sat Mar 30 11:44:01 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 11:44:01 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= 7.45D+04 ExpMxC= 2.54D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -100.066209748065
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PHI)
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(PHI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
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(PI) (PI) (SG) (?A) (?A) (PHI) (PHI) (PI) (PI)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI)
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(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
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(PI) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Sat Mar 30 11:44:01 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=11281921.
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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= -100.034254775615
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DIIS: error= 5.89D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -100.034254775615 IErMin= 1 ErrMin= 5.89D-02
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ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-01 BMatP= 1.57D-01
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IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-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= 0.703 Goal= None Shift= 0.000
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GapD= 0.703 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.12D-03 MaxDP=2.05D-02 OVMax= 6.97D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -100.057786163626 Delta-E= -0.023531388011 Rises=F Damp=F
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DIIS: error= 1.93D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -100.057786163626 IErMin= 2 ErrMin= 1.93D-02
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ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-02 BMatP= 1.57D-01
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IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01
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Coeff-Com: 0.194D+00 0.806D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.157D+00 0.843D+00
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Gap= 0.795 Goal= None Shift= 0.000
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RMSDP=6.54D-04 MaxDP=1.37D-02 DE=-2.35D-02 OVMax= 3.13D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -100.066159945604 Delta-E= -0.008373781978 Rises=F Damp=F
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DIIS: error= 6.52D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -100.066159945604 IErMin= 3 ErrMin= 6.52D-03
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ErrMax= 6.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 2.08D-02
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IDIUse=3 WtCom= 9.35D-01 WtEn= 6.52D-02
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Coeff-Com: -0.228D-01 0.255D+00 0.767D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.213D-01 0.239D+00 0.783D+00
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Gap= 0.762 Goal= None Shift= 0.000
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RMSDP=1.67D-04 MaxDP=3.05D-03 DE=-8.37D-03 OVMax= 1.12D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -100.067545553056 Delta-E= -0.001385607451 Rises=F Damp=F
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DIIS: error= 4.54D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -100.067545553056 IErMin= 4 ErrMin= 4.54D-04
|
|
ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 2.94D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03
|
|
Coeff-Com: 0.444D-02-0.767D-01-0.173D+00 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.442D-02-0.764D-01-0.172D+00 0.124D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=3.45D-05 MaxDP=6.89D-04 DE=-1.39D-03 OVMax= 1.59D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -100.067558365593 Delta-E= -0.000012812537 Rises=F Damp=F
|
|
DIIS: error= 1.20D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -100.067558365593 IErMin= 5 ErrMin= 1.20D-04
|
|
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.05D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
|
|
Coeff-Com: 0.665D-03-0.438D-02-0.145D-01-0.174D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.664D-03-0.437D-02-0.145D-01-0.173D+00 0.119D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=7.16D-06 MaxDP=1.46D-04 DE=-1.28D-05 OVMax= 5.17D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -100.067559238750 Delta-E= -0.000000873157 Rises=F Damp=F
|
|
DIIS: error= 2.83D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -100.067559238750 IErMin= 6 ErrMin= 2.83D-05
|
|
ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 4.52D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.241D-03 0.328D-02 0.797D-02-0.198D-01-0.241D+00 0.125D+01
|
|
Coeff: -0.241D-03 0.328D-02 0.797D-02-0.198D-01-0.241D+00 0.125D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=1.36D-06 MaxDP=2.13D-05 DE=-8.73D-07 OVMax= 1.21D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -100.067559272032 Delta-E= -0.000000033282 Rises=F Damp=F
|
|
DIIS: error= 3.98D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -100.067559272032 IErMin= 7 ErrMin= 3.98D-06
|
|
ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 1.50D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.146D-04-0.365D-03-0.903D-03 0.116D-01-0.168D-01-0.118D+00
|
|
Coeff-Com: 0.112D+01
|
|
Coeff: 0.146D-04-0.365D-03-0.903D-03 0.116D-01-0.168D-01-0.118D+00
|
|
Coeff: 0.112D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=2.80D-07 MaxDP=5.52D-06 DE=-3.33D-08 OVMax= 9.24D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -100.067559272328 Delta-E= -0.000000000295 Rises=F Damp=F
|
|
DIIS: error= 3.44D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -100.067559272328 IErMin= 8 ErrMin= 3.44D-07
|
|
ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 3.35D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.185D-05-0.293D-05 0.189D-04-0.117D-02 0.401D-02 0.534D-02
|
|
Coeff-Com: -0.200D+00 0.119D+01
|
|
Coeff: 0.185D-05-0.293D-05 0.189D-04-0.117D-02 0.401D-02 0.534D-02
|
|
Coeff: -0.200D+00 0.119D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=3.94D-08 MaxDP=6.88D-07 DE=-2.95D-10 OVMax= 1.29D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -100.067559272333 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 4.26D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -100.067559272333 IErMin= 9 ErrMin= 4.26D-08
|
|
ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-14 BMatP= 4.38D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.460D-06 0.343D-05 0.361D-05 0.114D-03-0.554D-03 0.636D-03
|
|
Coeff-Com: 0.213D-01-0.228D+00 0.121D+01
|
|
Coeff: -0.460D-06 0.343D-05 0.361D-05 0.114D-03-0.554D-03 0.636D-03
|
|
Coeff: 0.213D-01-0.228D+00 0.121D+01
|
|
Gap= 0.764 Goal= None Shift= 0.000
|
|
RMSDP=5.48D-09 MaxDP=9.41D-08 DE=-5.94D-12 OVMax= 2.38D-07
|
|
|
|
SCF Done: E(ROHF) = -100.067559272 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.55D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.000247261122D+02 PE=-2.506225489308D+02 EE= 4.535047802054D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 11:44:03 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 8.99D-02 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 8.58D-05
|
|
Largest core mixing into a valence orbital is 1.64D-05
|
|
Largest valence mixing into a core orbital is 8.58D-05
|
|
Largest core mixing into a valence orbital is 1.64D-05
|
|
Range of M.O.s used for correlation: 2 85
|
|
NBasis= 85 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 84 NOA= 4 NOB= 4 NVA= 80 NVB= 80
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10551534D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10551534D+02
|
|
|
|
Singles contribution to E2= -0.2160359568D-15
|
|
Leave Link 801 at Sat Mar 30 11:44:04 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= 4 LenV= 33121396
|
|
LASXX= 289056 LTotXX= 289056 LenRXX= 289056
|
|
LTotAB= 302470 MaxLAS= 1869840 LenRXY= 1869840
|
|
NonZer= 1982736 LenScr= 3604480 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 5763376
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33121396
|
|
LASXX= 289056 LTotXX= 289056 LenRXX= 1869840
|
|
LTotAB= 274092 MaxLAS= 1869840 LenRXY= 274092
|
|
NonZer= 1982736 LenScr= 3604480 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 5748412
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6834135396D-02 E2= -0.3666018324D-01
|
|
alpha-beta T2 = 0.3821353232D-01 E2= -0.2243155316D+00
|
|
beta-beta T2 = 0.6834135396D-02 E2= -0.3666018324D-01
|
|
ANorm= 0.1025612891D+01
|
|
E2 = -0.2976358981D+00 EUMP2 = -0.10036519517046D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10006755927D+03 E(PMP2)= -0.10036519517D+03
|
|
Leave Link 804 at Sat Mar 30 11:44:09 2019, MaxMem= 33554432 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.19575312D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.1702495D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2941708612
|
|
E3= 0.15483204D-02 EROMP3= -0.10036364685D+03
|
|
E4(SDQ)= -0.22386896D-02 ROMP4(SDQ)= -0.10036588554D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29413005 E(Corr)= -100.36168932
|
|
NORM(A)= 0.10248486D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4478453D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2938704736
|
|
DE(Corr)= -0.29251800 E(CORR)= -100.36007727 Delta= 1.61D-03
|
|
NORM(A)= 0.10246738D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1873207D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2958948907
|
|
DE(Corr)= -0.29341344 E(CORR)= -100.36097271 Delta=-8.95D-04
|
|
NORM(A)= 0.10252033D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.0149451D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2984869405
|
|
DE(Corr)= -0.29519721 E(CORR)= -100.36275648 Delta=-1.78D-03
|
|
NORM(A)= 0.10266889D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.1608841D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2976942610
|
|
DE(Corr)= -0.29889158 E(CORR)= -100.36645086 Delta=-3.69D-03
|
|
NORM(A)= 0.10261569D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.4991344D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2977621646
|
|
DE(Corr)= -0.29763875 E(CORR)= -100.36519802 Delta= 1.25D-03
|
|
NORM(A)= 0.10262096D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.6773016D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2977619176
|
|
DE(Corr)= -0.29776230 E(CORR)= -100.36532157 Delta=-1.24D-04
|
|
NORM(A)= 0.10262097D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.2036657D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2977622903
|
|
DE(Corr)= -0.29776239 E(CORR)= -100.36532166 Delta=-9.05D-08
|
|
NORM(A)= 0.10262097D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.2524986D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2977622450
|
|
DE(Corr)= -0.29776220 E(CORR)= -100.36532147 Delta= 1.91D-07
|
|
NORM(A)= 0.10262097D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.1933312D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2977622343
|
|
DE(Corr)= -0.29776223 E(CORR)= -100.36532150 Delta=-3.12D-08
|
|
NORM(A)= 0.10262097D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.12D-08 Conv= 1.00D-07 ErrA1= 2.19D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.64D-02
|
|
Time for triples= 143.06 seconds.
|
|
T4(CCSD)= -0.81353812D-02
|
|
T5(CCSD)= 0.28832221D-03
|
|
CCSD(T)= -0.10037316856D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 11:56:01 2019, MaxMem= 33554432 cpu: 149.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
|
|
(PHI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
|
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
|
|
(PI) (PI) (SG) (?A) (?A) (PHI) (PHI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
|
|
(DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.29137 -1.59749 -0.76438 -0.64760 -0.64760
|
|
Alpha virt. eigenvalues -- 0.11689 0.46343 0.55685 0.63490 0.63490
|
|
Alpha virt. eigenvalues -- 0.74029 0.74029 0.95538 1.23115 1.41861
|
|
Alpha virt. eigenvalues -- 1.56344 1.56344 1.85827 1.85827 2.19998
|
|
Alpha virt. eigenvalues -- 2.27053 2.27053 2.37757 2.37757 2.61671
|
|
Alpha virt. eigenvalues -- 2.78079 2.78079 3.44103 3.53156 3.53156
|
|
Alpha virt. eigenvalues -- 3.93216 4.50913 4.50913 4.75836 4.75844
|
|
Alpha virt. eigenvalues -- 4.75844 5.30508 5.30508 5.43526 5.43526
|
|
Alpha virt. eigenvalues -- 5.67196 5.83034 5.83034 6.05907 6.12272
|
|
Alpha virt. eigenvalues -- 6.12272 7.12195 7.12195 7.49799 7.49799
|
|
Alpha virt. eigenvalues -- 7.56299 8.03484 8.03484 8.07445 8.07445
|
|
Alpha virt. eigenvalues -- 8.37296 9.60233 9.60456 9.60456 11.67938
|
|
Alpha virt. eigenvalues -- 11.98960 11.98960 12.10297 12.10297 12.96527
|
|
Alpha virt. eigenvalues -- 12.96527 13.06674 13.06674 13.73505 13.99414
|
|
Alpha virt. eigenvalues -- 13.99414 14.61597 15.26831 15.26831 15.53083
|
|
Alpha virt. eigenvalues -- 15.53083 16.03318 16.03318 16.52412 16.52412
|
|
Alpha virt. eigenvalues -- 16.98046 17.83518 17.83518 20.00720 55.23834
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.29137 -1.59749 -0.76438 -0.64760 -0.64760
|
|
1 1 F 1S -0.32932 -0.07227 -0.01717 0.00000 0.00000
|
|
2 2S 0.83428 0.31192 0.07591 0.00000 0.00000
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3 3S -0.01775 0.27727 0.07675 0.00000 0.00000
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4 4S 0.00296 0.54048 0.13524 0.00000 0.00000
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5 5S -0.00154 0.24584 0.15119 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.19421
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7 6PY 0.00000 0.00000 0.00000 0.19421 0.00000
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8 6PZ 0.00111 -0.01692 0.16419 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.34650
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10 7PY 0.00000 0.00000 0.00000 0.34650 0.00000
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11 7PZ -0.00021 -0.03293 0.29410 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.42428
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13 8PY 0.00000 0.00000 0.00000 0.42428 0.00000
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14 8PZ -0.00044 -0.03920 0.35894 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.26208
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16 9PY 0.00000 0.00000 0.00000 0.26208 0.00000
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17 9PZ 0.00025 -0.00664 0.17911 0.00000 0.00000
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18 10D 0 -0.00009 0.00065 -0.00295 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00135
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20 10D-1 0.00000 0.00000 0.00000 -0.00135 0.00000
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21 10D+2 0.00000 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 0.00026 0.00492 -0.01211 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00570
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25 11D-1 0.00000 0.00000 0.00000 -0.00570 0.00000
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26 11D+2 0.00000 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 0.00019 0.00399 -0.01870 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01037
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30 12D-1 0.00000 0.00000 0.00000 -0.01037 0.00000
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31 12D+2 0.00000 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 0.00004 -0.00062 0.00157 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00086
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35 13F-1 0.00000 0.00000 0.00000 0.00086 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 -0.00011 -0.00123 0.00316 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00251
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42 14F-1 0.00000 0.00000 0.00000 0.00251 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.00001 0.00016 -0.00033 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00028
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49 15G-1 0.00000 0.00000 0.00000 -0.00028 0.00000
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50 15G+2 0.00000 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 0.00000 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 0.00000 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 0.00003 0.03277 -0.06006 0.00000 0.00000
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57 2S -0.00078 0.07944 -0.16276 0.00000 0.00000
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58 3S 0.00036 0.03584 -0.14936 0.00000 0.00000
|
|
59 4S 0.00019 0.00277 -0.00797 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00442
|
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61 5PY 0.00000 0.00000 0.00000 0.00442 0.00000
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62 5PZ 0.00000 0.00745 -0.00906 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.01345
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64 6PY 0.00000 0.00000 0.00000 0.01345 0.00000
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65 6PZ -0.00061 0.01484 -0.01302 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.02815
|
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67 7PY 0.00000 0.00000 0.00000 0.02815 0.00000
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68 7PZ 0.00026 0.00636 0.00306 0.00000 0.00000
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69 8D 0 -0.00007 0.00315 -0.00416 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00220
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71 8D-1 0.00000 0.00000 0.00000 0.00220 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
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74 9D 0 -0.00012 0.00210 0.00282 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00690
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76 9D-1 0.00000 0.00000 0.00000 0.00690 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 0.00107 -0.00067 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00168
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81 10F-1 0.00000 0.00000 0.00000 0.00168 0.00000
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82 10F+2 0.00000 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 0.00000 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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6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.11689 0.46343 0.55685 0.63490 0.63490
|
|
1 1 F 1S 0.01374 0.00887 0.01794 0.00000 0.00000
|
|
2 2S -0.06830 -0.03406 -0.06471 0.00000 0.00000
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3 3S -0.12212 0.02963 0.08376 0.00000 0.00000
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4 4S 0.15518 -0.32154 -0.69881 0.00000 0.00000
|
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5 5S -0.56172 -0.00071 -5.88689 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 -0.09985 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09985
|
|
8 6PZ 0.04794 0.08642 -0.05366 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.09595 0.00000
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|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.09595
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11 7PZ 0.07560 0.15240 -0.14331 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 -0.51161 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 -0.51161
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|
14 8PZ 0.03133 0.45342 0.81180 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.14363 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.14363
|
|
17 9PZ 0.15635 0.39925 3.74510 0.00000 0.00000
|
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18 10D 0 -0.00147 0.00663 0.00333 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 -0.00057 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00057
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21 10D+2 0.00000 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 0.01220 -0.01694 -0.00316 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 -0.01670 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01670
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26 11D+2 0.00000 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 -0.00064 -0.09399 -0.61363 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.06188 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.06188
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31 12D+2 0.00000 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 -0.00251 -0.00020 -0.00459 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00015 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00015
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00672 0.02692 0.08624 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.00594 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00594
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 -0.00047 -0.00141 -0.01140 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00087 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00087
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50 15G+2 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00761 0.05926 -0.01882 0.00000 0.00000
|
|
57 2S 0.10834 0.13870 0.44952 0.00000 0.00000
|
|
58 3S -0.36402 1.95298 6.65552 0.00000 0.00000
|
|
59 4S 1.46175 -1.35011 -0.08367 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.05913 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.05913
|
|
62 5PZ 0.00629 -0.05057 -0.01174 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 -0.20969 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.20969
|
|
65 6PZ -0.07502 0.31024 0.54779 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 1.15967 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 1.15967
|
|
68 7PZ -0.08310 -0.56931 2.90894 0.00000 0.00000
|
|
69 8D 0 -0.00363 0.01964 0.01746 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00340 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00340
|
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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
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74 9D 0 -0.05476 0.06676 0.45119 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.03770 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.03770
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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 -0.01513 0.01663 0.04222 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.02115 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.02115
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|
82 10F+2 0.00000 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 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.74029 0.74029 0.95538 1.23115 1.41861
|
|
1 1 F 1S 0.00000 0.00000 -0.03375 0.02293 -0.01346
|
|
2 2S 0.00000 0.00000 0.12270 -0.07460 0.08517
|
|
3 3S 0.00000 0.00000 -0.10934 0.07642 0.41823
|
|
4 4S 0.00000 0.00000 1.90281 -1.10224 -1.11967
|
|
5 5S 0.00000 0.00000 -0.31753 8.34810 -8.59889
|
|
6 6PX -0.09430 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.09430 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06910 -0.10905 -0.01617
|
|
9 7PX -0.07762 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.07762 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.17011 -0.02658 -0.18410
|
|
12 8PX -0.44548 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.44548 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.51437 -1.48192 2.54169
|
|
15 9PX 1.69507 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.69507 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.50108 -2.38490 3.34041
|
|
18 10D 0 0.00000 0.00000 -0.00206 -0.01671 0.01552
|
|
19 10D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00002 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 0.05857 0.03389 -0.18788
|
|
24 11D+1 0.03114 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.03114 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 -0.24361 0.18952 -1.25458
|
|
29 12D+1 -0.20156 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.20156 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 -0.01964 0.00150 0.00289
|
|
34 13F+1 -0.00763 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00763 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 0.10026 -0.04967 0.19729
|
|
41 14F+1 0.05233 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.05233 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 -0.00731 0.00797 -0.02225
|
|
48 15G+1 -0.00393 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00393 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 0.00000 -0.03189 -0.00924 -0.15657
|
|
57 2S 0.00000 0.00000 0.55012 -0.49310 -0.33226
|
|
58 3S 0.00000 0.00000 -1.56414 -6.11295 10.55153
|
|
59 4S 0.00000 0.00000 0.46886 -0.80535 -0.80401
|
|
60 5PX -0.02458 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.02458 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00788 -0.01445 -0.14896
|
|
63 6PX 0.04942 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.04942 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.25036 -0.24760 1.82397
|
|
66 7PX -1.19250 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -1.19250 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 -1.69814 -3.80900 3.62824
|
|
69 8D 0 0.00000 0.00000 0.02973 -0.00686 0.07965
|
|
70 8D+1 0.00992 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00992 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 -0.30887 -0.39188 1.00953
|
|
75 9D+1 -0.19769 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.19769 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 -0.07612 -0.02957 0.13346
|
|
80 10F+1 -0.02804 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.02804 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
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.56344 1.56344 1.85827 1.85827 2.19998
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00349
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.03848
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.20018
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.06756
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.68546
|
|
6 6PX 0.00000 0.00000 0.01751 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.01751 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09174
|
|
9 7PX 0.00000 0.00000 0.07534 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.07534 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.06529
|
|
12 8PX 0.00000 0.00000 -0.17109 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.17109 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.35446
|
|
15 9PX 0.00000 0.00000 -0.67442 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.67442 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.42515
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.03674
|
|
19 10D+1 0.00000 0.00000 0.04531 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.04531 0.00000
|
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21 10D+2 0.00000 0.04682 0.00000 0.00000 0.00000
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22 10D-2 0.04682 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.07110
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24 11D+1 0.00000 0.00000 -0.07088 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 -0.07088 0.00000
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26 11D+2 0.00000 -0.09509 0.00000 0.00000 0.00000
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27 11D-2 -0.09509 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 1.97274
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29 12D+1 0.00000 0.00000 1.36075 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 1.36075 0.00000
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31 12D+2 0.00000 0.89965 0.00000 0.00000 0.00000
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32 12D-2 0.89965 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.02094
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34 13F+1 0.00000 0.00000 0.00605 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00605 0.00000
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36 13F+2 0.00000 -0.00196 0.00000 0.00000 0.00000
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37 13F-2 -0.00196 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00000 0.00000 0.00000 -0.18354
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41 14F+1 0.00000 0.00000 -0.09632 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 -0.09632 0.00000
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43 14F+2 0.00000 0.00333 0.00000 0.00000 0.00000
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44 14F-2 0.00333 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.00000 0.00000 0.00000 0.02913
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48 15G+1 0.00000 0.00000 0.02144 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.02144 0.00000
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50 15G+2 0.00000 0.00032 0.00000 0.00000 0.00000
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51 15G-2 0.00032 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.06399
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57 2S 0.00000 0.00000 0.00000 0.00000 -2.16858
|
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58 3S 0.00000 0.00000 0.00000 0.00000 -4.25320
|
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59 4S 0.00000 0.00000 0.00000 0.00000 -0.32682
|
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60 5PX 0.00000 0.00000 0.02601 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.02601 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04964
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63 6PX 0.00000 0.00000 -0.17098 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 -0.17098 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.54056
|
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66 7PX 0.00000 0.00000 1.14428 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 1.14428 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 -2.20199
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69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02118
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70 8D+1 0.00000 0.00000 0.03669 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.03669 0.00000
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72 8D+2 0.00000 -0.04976 0.00000 0.00000 0.00000
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73 8D-2 -0.04976 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.55961
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75 9D+1 0.00000 0.00000 0.18045 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.18045 0.00000
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77 9D+2 0.00000 0.31337 0.00000 0.00000 0.00000
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78 9D-2 0.31337 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.01461
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80 10F+1 0.00000 0.00000 0.09233 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.09233 0.00000
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82 10F+2 0.00000 -0.01584 0.00000 0.00000 0.00000
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83 10F-2 -0.01584 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 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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21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 2.27053 2.27053 2.37757 2.37757 2.61671
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01547
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.08391
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3 3S 0.00000 0.00000 0.00000 0.00000 0.30477
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4 4S 0.00000 0.00000 0.00000 0.00000 -1.98337
|
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5 5S 0.00000 0.00000 0.00000 0.00000 -2.94090
|
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6 6PX 0.00000 0.00000 0.00667 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00667 0.00000
|
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8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.10994
|
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9 7PX 0.00000 0.00000 0.12039 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.12039 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09685
|
|
12 8PX 0.00000 0.00000 -0.67398 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 -0.67398 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.02555
|
|
15 9PX 0.00000 0.00000 -0.51133 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 -0.51133 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.40752
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02668
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19 10D+1 0.00000 0.00000 -0.01677 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 -0.01677 0.00000
|
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21 10D+2 0.00000 -0.02515 0.00000 0.00000 0.00000
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22 10D-2 -0.02515 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.20798
|
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24 11D+1 0.00000 0.00000 0.07128 0.00000 0.00000
|
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25 11D-1 0.00000 0.00000 0.00000 0.07128 0.00000
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26 11D+2 0.00000 0.06150 0.00000 0.00000 0.00000
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27 11D-2 0.06150 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.85478
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29 12D+1 0.00000 0.00000 0.34890 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.34890 0.00000
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31 12D+2 0.00000 -0.72974 0.00000 0.00000 0.00000
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32 12D-2 -0.72974 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.02836
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34 13F+1 0.00000 0.00000 0.01452 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.01452 0.00000
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36 13F+2 0.00000 -0.00513 0.00000 0.00000 0.00000
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37 13F-2 -0.00513 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00000 0.00000 0.00000 -0.16392
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41 14F+1 0.00000 0.00000 -0.19196 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 -0.19196 0.00000
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43 14F+2 0.00000 0.01779 0.00000 0.00000 0.00000
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44 14F-2 0.01779 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.00000 0.00000 0.00000 0.02765
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48 15G+1 0.00000 0.00000 0.00974 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00974 0.00000
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50 15G+2 0.00000 -0.01117 0.00000 0.00000 0.00000
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51 15G-2 -0.01117 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.03169
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -1.11551
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 4.10765
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.07270
|
|
60 5PX 0.00000 0.00000 0.13435 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.13435 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03820
|
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63 6PX 0.00000 0.00000 -1.05270 0.00000 0.00000
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|
64 6PY 0.00000 0.00000 0.00000 -1.05270 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57128
|
|
66 7PX 0.00000 0.00000 1.41096 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 1.41096 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 3.31983
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14629
|
|
70 8D+1 0.00000 0.00000 -0.08148 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.08148 0.00000
|
|
72 8D+2 0.00000 -0.13849 0.00000 0.00000 0.00000
|
|
73 8D-2 -0.13849 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 1.90053
|
|
75 9D+1 0.00000 0.00000 1.17099 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 1.17099 0.00000
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77 9D+2 0.00000 1.13901 0.00000 0.00000 0.00000
|
|
78 9D-2 1.13901 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.16959
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|
80 10F+1 0.00000 0.00000 0.11190 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.11190 0.00000
|
|
82 10F+2 0.00000 0.01398 0.00000 0.00000 0.00000
|
|
83 10F-2 0.01398 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
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.78079 2.78079 3.44103 3.53156 3.53156
|
|
1 1 F 1S 0.00000 0.00000 0.02637 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.07568 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.62245 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.37478 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -6.64003 0.00000 0.00000
|
|
6 6PX 0.00000 -0.14039 0.00000 -0.16397 0.00000
|
|
7 6PY -0.14039 0.00000 0.00000 0.00000 -0.16397
|
|
8 6PZ 0.00000 0.00000 0.11068 0.00000 0.00000
|
|
9 7PX 0.00000 -0.41487 0.00000 -1.11577 0.00000
|
|
10 7PY -0.41487 0.00000 0.00000 0.00000 -1.11577
|
|
11 7PZ 0.00000 0.00000 0.20813 0.00000 0.00000
|
|
12 8PX 0.00000 -0.57893 0.00000 2.48739 0.00000
|
|
13 8PY -0.57893 0.00000 0.00000 0.00000 2.48739
|
|
14 8PZ 0.00000 0.00000 4.38372 0.00000 0.00000
|
|
15 9PX 0.00000 -0.93148 0.00000 -0.32262 0.00000
|
|
16 9PY -0.93148 0.00000 0.00000 0.00000 -0.32262
|
|
17 9PZ 0.00000 0.00000 2.21270 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.05350 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00968 0.00000 0.00161 0.00000
|
|
20 10D-1 0.00968 0.00000 0.00000 0.00000 0.00161
|
|
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 -0.16994 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.04865 0.00000 0.04744 0.00000
|
|
25 11D-1 -0.04865 0.00000 0.00000 0.00000 0.04744
|
|
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 -1.64067 0.00000 0.00000
|
|
29 12D+1 0.00000 1.75726 0.00000 -1.09772 0.00000
|
|
30 12D-1 1.75726 0.00000 0.00000 0.00000 -1.09772
|
|
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 -0.01557 0.00000 0.00000
|
|
34 13F+1 0.00000 0.02836 0.00000 -0.00089 0.00000
|
|
35 13F-1 0.02836 0.00000 0.00000 0.00000 -0.00089
|
|
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 0.39210 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.29855 0.00000 0.03766 0.00000
|
|
42 14F-1 -0.29855 0.00000 0.00000 0.00000 0.03766
|
|
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 -0.02395 0.00000 0.00000
|
|
48 15G+1 0.00000 0.04448 0.00000 -0.03401 0.00000
|
|
49 15G-1 0.04448 0.00000 0.00000 0.00000 -0.03401
|
|
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 0.00000 -0.00293 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 2.36456 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 8.19077 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -0.40228 0.00000 0.00000
|
|
60 5PX 0.00000 -0.17304 0.00000 0.09423 0.00000
|
|
61 5PY -0.17304 0.00000 0.00000 0.00000 0.09423
|
|
62 5PZ 0.00000 0.00000 -0.30751 0.00000 0.00000
|
|
63 6PX 0.00000 1.41405 0.00000 -0.99069 0.00000
|
|
64 6PY 1.41405 0.00000 0.00000 0.00000 -0.99069
|
|
65 6PZ 0.00000 0.00000 4.12068 0.00000 0.00000
|
|
66 7PX 0.00000 0.82922 0.00000 -0.40562 0.00000
|
|
67 7PY 0.82922 0.00000 0.00000 0.00000 -0.40562
|
|
68 7PZ 0.00000 0.00000 3.24531 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.04605 0.00000 0.00000
|
|
70 8D+1 0.00000 -0.08236 0.00000 0.01903 0.00000
|
|
71 8D-1 -0.08236 0.00000 0.00000 0.00000 0.01903
|
|
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 2.48617 0.00000 0.00000
|
|
75 9D+1 0.00000 1.83061 0.00000 -1.18016 0.00000
|
|
76 9D-1 1.83061 0.00000 0.00000 0.00000 -1.18016
|
|
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 0.17149 0.00000 0.00000
|
|
80 10F+1 0.00000 0.15604 0.00000 -0.14520 0.00000
|
|
81 10F-1 0.15604 0.00000 0.00000 0.00000 -0.14520
|
|
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
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 3.93216 4.50913 4.50913 4.75836 4.75844
|
|
1 1 F 1S -0.01831 0.00000 0.00000 0.06341 0.00000
|
|
2 2S 0.07790 0.00000 0.00000 -0.51918 0.00000
|
|
3 3S -0.23796 0.00000 0.00000 -2.30818 0.00000
|
|
4 4S 1.69647 0.00000 0.00000 3.38789 0.00000
|
|
5 5S 7.41010 0.00000 0.00000 -3.15469 0.00000
|
|
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 0.15085 0.00000 0.00000 -0.02122 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 1.16700 0.00000 0.00000 -0.43590 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 -5.23435 0.00000 0.00000 0.75699 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 -2.07613 0.00000 0.00000 0.73492 0.00000
|
|
18 10D 0 -0.03788 0.00000 0.00000 0.00424 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 0.01138
|
|
23 11D 0 0.18016 0.00000 0.00000 -0.14126 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 -0.26956
|
|
28 12D 0 2.02027 0.00000 0.00000 -0.43215 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 0.06585
|
|
33 13F 0 -0.01584 0.00000 0.00000 -0.06322 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 -0.07766
|
|
38 13F+3 0.00000 -0.09269 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.09269 0.00000 0.00000
|
|
40 14F 0 -0.09035 0.00000 0.00000 0.59351 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
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.94826
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46 14F-3 0.00000 0.00000 1.00630 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.01441
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52 15G+3 0.00000 -0.00462 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 -0.00462 0.00000 0.00000
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54 15G+4 0.00000 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 0.02637 0.00000 0.00000 -0.14242 0.00000
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57 2S -2.85037 0.00000 0.00000 0.96469 0.00000
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58 3S -7.02110 0.00000 0.00000 0.84192 0.00000
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59 4S 0.11590 0.00000 0.00000 0.47093 0.00000
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60 5PX 0.00000 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 0.12903 0.00000 0.00000 0.04919 0.00000
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63 6PX 0.00000 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 -2.82257 0.00000 0.00000 -0.01147 0.00000
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66 7PX 0.00000 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 -2.92060 0.00000 0.00000 0.51562 0.00000
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69 8D 0 -0.23231 0.00000 0.00000 0.01733 0.00000
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70 8D+1 0.00000 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 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.06411
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74 9D 0 -0.89348 0.00000 0.00000 -0.14591 0.00000
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75 9D+1 0.00000 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 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.34591
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79 10F 0 -0.23674 0.00000 0.00000 -0.26936 0.00000
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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
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83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.21175
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84 10F+3 0.00000 0.16135 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.16135 0.00000 0.00000
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36 37 38 39 40
|
|
V V V V V
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Eigenvalues -- 4.75844 5.30508 5.30508 5.43526 5.43526
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|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.03908 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.03908 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.06362 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.06362 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.18949 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.18949 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.27876 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.27876 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 -0.02157 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.02157 0.00000 0.00000
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21 10D+2 0.01138 0.00000 0.00000 -0.05121 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.05121
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 1.04358 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 1.04358 0.00000 0.00000
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26 11D+2 -0.26956 0.00000 0.00000 1.26826 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 1.26826
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 -0.98635 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 -0.98635 0.00000 0.00000
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31 12D+2 0.06585 0.00000 0.00000 -0.83680 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.83680
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 -0.00843 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 -0.00843 0.00000 0.00000
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36 13F+2 -0.07766 0.00000 0.00000 -0.03168 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03168
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38 13F+3 0.00000 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 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.09523 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.09523 0.00000 0.00000
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43 14F+2 0.94826 0.00000 0.00000 0.36343 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.36343
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45 14F+3 0.00000 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 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 -0.06273 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 -0.06273 0.00000 0.00000
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50 15G+2 0.01441 0.00000 0.00000 0.00247 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00247
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 -0.06302 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 -0.06302 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 -0.05232 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 -0.05232 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 -0.49296 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 -0.49296 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 -0.22816 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 -0.22816 0.00000 0.00000
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72 8D+2 -0.06411 0.00000 0.00000 0.03978 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.03978
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 -0.15190 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 -0.15190 0.00000 0.00000
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77 9D+2 0.34591 0.00000 0.00000 0.22897 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.22897
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 -0.38724 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 -0.38724 0.00000 0.00000
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82 10F+2 -0.21175 0.00000 0.00000 0.09327 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.09327
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84 10F+3 0.00000 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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|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 5.67196 5.83034 5.83034 6.05907 6.12272
|
|
1 1 F 1S -0.00537 0.00000 0.00000 0.02101 0.00000
|
|
2 2S 0.10413 0.00000 0.00000 -0.20166 0.00000
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|
3 3S 0.71800 0.00000 0.00000 -1.63691 0.00000
|
|
4 4S -0.36970 0.00000 0.00000 4.77621 0.00000
|
|
5 5S -2.32643 0.00000 0.00000 2.17147 0.00000
|
|
6 6PX 0.00000 0.05563 0.00000 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 0.05563 0.00000 0.00000
|
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8 6PZ -0.03397 0.00000 0.00000 0.06648 0.00000
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|
9 7PX 0.00000 0.39146 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.39146 0.00000 0.00000
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|
11 7PZ -0.52122 0.00000 0.00000 -0.03638 0.00000
|
|
12 8PX 0.00000 -1.92603 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.92603 0.00000 0.00000
|
|
14 8PZ 1.94269 0.00000 0.00000 -3.73602 0.00000
|
|
15 9PX 0.00000 -0.49050 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.49050 0.00000 0.00000
|
|
17 9PZ 1.09837 0.00000 0.00000 -0.71398 0.00000
|
|
18 10D 0 -0.00365 0.00000 0.00000 -0.06089 0.00000
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19 10D+1 0.00000 -0.00277 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.00277 0.00000 0.00000
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21 10D+2 0.00000 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 0.99050 0.00000 0.00000 0.95625 0.00000
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24 11D+1 0.00000 -0.20791 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 -0.20791 0.00000 0.00000
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26 11D+2 0.00000 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 -2.20599 0.00000 0.00000 1.23821 0.00000
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29 12D+1 0.00000 2.04751 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 2.04751 0.00000 0.00000
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31 12D+2 0.00000 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 -0.08319 0.00000 0.00000 0.01730 0.00000
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34 13F+1 0.00000 0.10475 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.10475 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.01995
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|
40 14F 0 1.09112 0.00000 0.00000 -1.14751 0.00000
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41 14F+1 0.00000 -1.69716 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -1.69716 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.31851
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47 15G 0 -0.08282 0.00000 0.00000 0.00111 0.00000
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48 15G+1 0.00000 0.04165 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.04165 0.00000 0.00000
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50 15G+2 0.00000 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 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.03414
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54 15G+4 0.00000 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 -0.30158 0.00000 0.00000 -0.31317 0.00000
|
|
57 2S 3.07073 0.00000 0.00000 -2.83675 0.00000
|
|
58 3S 0.86593 0.00000 0.00000 -3.36704 0.00000
|
|
59 4S 0.14016 0.00000 0.00000 0.36590 0.00000
|
|
60 5PX 0.00000 -0.17351 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 -0.17351 0.00000 0.00000
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62 5PZ 0.38430 0.00000 0.00000 0.56491 0.00000
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63 6PX 0.00000 1.97318 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 1.97318 0.00000 0.00000
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65 6PZ 0.71434 0.00000 0.00000 -3.71712 0.00000
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66 7PX 0.00000 0.75317 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.75317 0.00000 0.00000
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68 7PZ 0.13569 0.00000 0.00000 -0.94702 0.00000
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69 8D 0 0.34590 0.00000 0.00000 -0.22934 0.00000
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70 8D+1 0.00000 -0.02037 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 -0.02037 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
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74 9D 0 -0.46998 0.00000 0.00000 -1.28710 0.00000
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75 9D+1 0.00000 1.73769 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 1.73769 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 0.01810 0.00000 0.00000 -0.70979 0.00000
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80 10F+1 0.00000 0.36225 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.36225 0.00000 0.00000
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82 10F+2 0.00000 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 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.99323
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 6.12272 7.12195 7.12195 7.49799 7.49799
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04620
|
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7 6PY 0.00000 0.00000 0.00000 -0.04620 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03378
|
|
10 7PY 0.00000 0.00000 0.00000 0.03378 0.00000
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|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.00085
|
|
13 8PY 0.00000 0.00000 0.00000 -1.00085 0.00000
|
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.25432
|
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16 9PY 0.00000 0.00000 0.00000 -0.25432 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03653
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20 10D-1 0.00000 0.00000 0.00000 -0.03653 0.00000
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21 10D+2 0.00000 0.00000 -0.00037 0.00000 0.00000
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22 10D-2 0.00000 -0.00037 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.61718
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25 11D-1 0.00000 0.00000 0.00000 0.61718 0.00000
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26 11D+2 0.00000 0.00000 -0.21708 0.00000 0.00000
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27 11D-2 0.00000 -0.21708 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.50745
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30 12D-1 0.00000 0.00000 0.00000 0.50745 0.00000
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31 12D+2 0.00000 0.00000 -0.32163 0.00000 0.00000
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32 12D-2 0.00000 -0.32163 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01860
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35 13F-1 0.00000 0.00000 0.00000 0.01860 0.00000
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36 13F+2 0.00000 0.00000 -0.05406 0.00000 0.00000
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37 13F-2 0.00000 -0.05406 0.00000 0.00000 0.00000
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38 13F+3 0.01995 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 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.38589
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42 14F-1 0.00000 0.00000 0.00000 -0.38589 0.00000
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43 14F+2 0.00000 0.00000 0.79466 0.00000 0.00000
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44 14F-2 0.00000 0.79466 0.00000 0.00000 0.00000
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45 14F+3 -0.31851 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 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.04850
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49 15G-1 0.00000 0.00000 0.00000 0.04850 0.00000
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50 15G+2 0.00000 0.00000 0.02900 0.00000 0.00000
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51 15G-2 0.00000 0.02900 0.00000 0.00000 0.00000
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52 15G+3 -0.03414 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 1.00749
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61 5PY 0.00000 0.00000 0.00000 1.00749 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 -0.31880
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64 6PY 0.00000 0.00000 0.00000 -0.31880 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.83089
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67 7PY 0.00000 0.00000 0.00000 0.83089 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.31748
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.31748 0.00000
|
|
72 8D+2 0.00000 0.00000 -0.01329 0.00000 0.00000
|
|
73 8D-2 0.00000 -0.01329 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 1.14222
|
|
76 9D-1 0.00000 0.00000 0.00000 1.14222 0.00000
|
|
77 9D+2 0.00000 0.00000 0.43121 0.00000 0.00000
|
|
78 9D-2 0.00000 0.43121 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 0.99476
|
|
81 10F-1 0.00000 0.00000 0.00000 0.99476 0.00000
|
|
82 10F+2 0.00000 0.00000 1.17390 0.00000 0.00000
|
|
83 10F-2 0.00000 1.17390 0.00000 0.00000 0.00000
|
|
84 10F+3 0.99323 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
|
|
V V V V V
|
|
Eigenvalues -- 7.56299 8.03484 8.03484 8.07445 8.07445
|
|
1 1 F 1S -0.02876 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.27323 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.47264 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.86482 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.05826 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.01858 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.01858 0.00000 0.00000
|
|
8 6PZ -0.11362 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.05056 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.05056 0.00000 0.00000
|
|
11 7PZ -0.67529 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -1.35079 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.35079 0.00000 0.00000
|
|
14 8PZ 1.07322 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.17890 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.17890 0.00000 0.00000
|
|
17 9PZ 0.15378 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.02744 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.05442 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.05442 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.01190 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01190
|
|
23 11D 0 0.30872 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.35295 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.35295 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.09294 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.09294
|
|
28 12D 0 -0.76448 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.96119 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.96119 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.18456 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.18456
|
|
33 13F 0 -0.00153 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.03319 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.03319 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.01360 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01360
|
|
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 0.02681 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.29027 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.29027 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.01400 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.01400
|
|
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 -0.02748 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.22073 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.22073 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.10115 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.10115
|
|
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 0.08296 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.91832 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -0.12102 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -0.15032 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 -1.22876 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 -1.22876 0.00000 0.00000
|
|
62 5PZ -0.81879 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 1.91708 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 1.91708 0.00000 0.00000
|
|
65 6PZ 1.15707 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.21552 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.21552 0.00000 0.00000
|
|
68 7PZ -0.79091 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.26173 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 -0.64572 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.64572 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 1.21593 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 1.21593
|
|
74 9D 0 -0.69657 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 1.52105 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 1.52105 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 -0.66103 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.66103
|
|
79 10F 0 -1.01758 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.88546 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.88546 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 -0.08656 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.08656
|
|
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
|
|
V V V V V
|
|
Eigenvalues -- 8.37296 9.60233 9.60456 9.60456 11.67938
|
|
1 1 F 1S 0.02728 0.01596 0.00000 0.00000 -0.00975
|
|
2 2S -0.23047 -0.18271 0.00000 0.00000 0.17828
|
|
3 3S -1.43791 -0.92794 0.00000 0.00000 2.51835
|
|
4 4S 2.91171 -1.18394 0.00000 0.00000 -7.26486
|
|
5 5S 3.80376 -1.32157 0.00000 0.00000 -6.82688
|
|
6 6PX 0.00000 0.00000 -0.10854 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.10854 0.00000
|
|
8 6PZ 0.19436 0.00623 0.00000 0.00000 0.63222
|
|
9 7PX 0.00000 0.00000 0.29460 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.29460 0.00000
|
|
11 7PZ 0.47638 0.84249 0.00000 0.00000 -1.13720
|
|
12 8PX 0.00000 0.00000 -1.94224 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.94224 0.00000
|
|
14 8PZ -3.06493 0.08393 0.00000 0.00000 8.18985
|
|
15 9PX 0.00000 0.00000 -0.06422 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.06422 0.00000
|
|
17 9PZ -1.17018 0.35059 0.00000 0.00000 2.01810
|
|
18 10D 0 0.06446 0.09503 0.00000 0.00000 -0.06686
|
|
19 10D+1 0.00000 0.00000 0.02945 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.02945 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 0.01375 -0.02911 0.00000 0.00000 -1.30131
|
|
24 11D+1 0.00000 0.00000 0.86640 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.86640 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 1.23411 0.54908 0.00000 0.00000 -3.00953
|
|
29 12D+1 0.00000 0.00000 1.23932 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.23932 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 0.01735 0.12540 0.00000 0.00000 -0.10897
|
|
34 13F+1 0.00000 0.00000 0.09920 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.09920 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 -0.35782 -0.68134 0.00000 0.00000 1.27177
|
|
41 14F+1 0.00000 0.00000 -1.18610 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -1.18610 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 -0.02048 -0.24249 0.00000 0.00000 -0.15438
|
|
48 15G+1 0.00000 0.00000 -0.09270 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.09270 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 0.88432 -0.63993 0.00000 0.00000 -1.70415
|
|
57 2S -2.99186 -0.41434 0.00000 0.00000 8.13734
|
|
58 3S -3.49672 2.65761 0.00000 0.00000 6.54675
|
|
59 4S -0.12383 -0.18065 0.00000 0.00000 -0.09986
|
|
60 5PX 0.00000 0.00000 -0.78777 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 -0.78777 0.00000
|
|
62 5PZ -0.24080 -1.58028 0.00000 0.00000 -0.18579
|
|
63 6PX 0.00000 0.00000 2.28304 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 2.28304 0.00000
|
|
65 6PZ -1.58138 1.86684 0.00000 0.00000 6.21127
|
|
66 7PX 0.00000 0.00000 0.22699 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.22699 0.00000
|
|
68 7PZ -2.00115 1.23143 0.00000 0.00000 2.68416
|
|
69 8D 0 0.87067 -0.41696 0.00000 0.00000 1.19626
|
|
70 8D+1 0.00000 0.00000 0.98100 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.98100 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 -1.30084 1.56795 0.00000 0.00000 1.74611
|
|
75 9D+1 0.00000 0.00000 1.22004 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 1.22004 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 0.17647 0.80130 0.00000 0.00000 0.45456
|
|
80 10F+1 0.00000 0.00000 1.15131 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 1.15131 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
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 11.98960 11.98960 12.10297 12.10297 12.96527
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 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 0.04238
|
|
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 -0.00262
|
|
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 0.18359
|
|
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 -0.14358
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.02256 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.02256 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 -0.24035
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.01458 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.01458 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 1.05584
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 1.00641 0.00000
|
|
53 15G-3 0.00000 0.00000 1.00641 0.00000 0.00000
|
|
54 15G+4 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 1.00000 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 -0.23730
|
|
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 -0.12800
|
|
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 -0.44964
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.15609 0.00000
|
|
85 10F-3 0.00000 0.00000 0.15609 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 12.96527 13.06674 13.06674 13.73505 13.99414
|
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.00778 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.07218 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.64725 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.49471 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.32790 0.00000
|
|
6 6PX 0.00000 0.00000 -1.39923 0.00000 0.11937
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7 6PY 0.00000 -1.39923 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.14711 0.00000
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9 7PX 0.00000 0.00000 1.80045 0.00000 -0.00658
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10 7PY 0.00000 1.80045 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 -0.60108 0.00000
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12 8PX 0.00000 0.00000 -1.20029 0.00000 -0.97151
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13 8PY 0.00000 -1.20029 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 1.54265 0.00000
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15 9PX 0.00000 0.00000 0.27503 0.00000 -0.14553
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16 9PY 0.00000 0.27503 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.47419 0.00000
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18 10D 0 0.00000 0.00000 0.00000 -0.31171 0.00000
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19 10D+1 0.00000 0.00000 -0.00687 0.00000 0.38839
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20 10D-1 0.00000 -0.00687 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.04238 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.02265 0.00000
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24 11D+1 0.00000 0.00000 -0.04506 0.00000 0.06816
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25 11D-1 0.00000 -0.04506 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 -0.00262 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -1.08826 0.00000
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29 12D+1 0.00000 0.00000 0.21366 0.00000 0.97409
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30 12D-1 0.00000 0.21366 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.18359 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.15455 0.00000
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34 13F+1 0.00000 0.00000 -0.11694 0.00000 -0.19113
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35 13F-1 0.00000 -0.11694 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 -0.14358 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00000 0.00000 0.67217 0.00000
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41 14F+1 0.00000 0.00000 -0.05137 0.00000 -0.74027
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42 14F-1 0.00000 -0.05137 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 -0.24035 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.00000 0.00000 -1.05498 0.00000
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48 15G+1 0.00000 0.00000 0.09271 0.00000 1.05620
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49 15G-1 0.00000 0.09271 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 1.05584 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 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 0.00000 0.00000 0.00000 0.36857 0.00000
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57 2S 0.00000 0.00000 0.00000 1.58025 0.00000
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58 3S 0.00000 0.00000 0.00000 0.51273 0.00000
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59 4S 0.00000 0.00000 0.00000 0.09730 0.00000
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60 5PX 0.00000 0.00000 -0.02581 0.00000 0.08517
|
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61 5PY 0.00000 -0.02581 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 1.03843 0.00000
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63 6PX 0.00000 0.00000 0.22171 0.00000 1.02603
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64 6PY 0.00000 0.22171 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 -0.02825 0.00000
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66 7PX 0.00000 0.00000 0.04192 0.00000 0.27662
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67 7PY 0.00000 0.04192 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.25245 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.39347 0.00000
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70 8D+1 0.00000 0.00000 -0.02669 0.00000 0.77775
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71 8D-1 0.00000 -0.02669 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 -0.23730 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 -0.33066 0.00000
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75 9D+1 0.00000 0.00000 0.19977 0.00000 0.58387
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76 9D-1 0.00000 0.19977 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 -0.12800 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 -0.02628 0.00000
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80 10F+1 0.00000 0.00000 -0.06244 0.00000 0.54758
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81 10F-1 0.00000 -0.06244 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 -0.44964 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 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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71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 13.99414 14.61597 15.26831 15.26831 15.53083
|
|
1 1 F 1S 0.00000 -0.00984 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00559 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.46817 0.00000 0.00000 0.00000
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4 4S 0.00000 2.35441 0.00000 0.00000 0.00000
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5 5S 0.00000 0.22164 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.11937 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 1.04050 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY -0.00658 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 -1.61334 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY -0.97151 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 -0.92561 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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16 9PY -0.14553 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 -0.23629 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.22228 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.38839 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.01664
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.44569 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.06816 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00929
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.55523 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.97409 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.13093
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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 0.66357 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.19113 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 1.16836
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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 0.00000 1.15504 0.00000
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39 13F-3 0.00000 0.00000 1.15504 0.00000 0.00000
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40 14F 0 0.00000 -0.67035 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -0.74027 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.67801
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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 0.00000 -0.50769 0.00000
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46 14F-3 0.00000 0.00000 -0.50769 0.00000 0.00000
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47 15G 0 0.00000 0.24670 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 1.05620 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.20494
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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 0.00000 0.02613 0.00000
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53 15G-3 0.00000 0.00000 0.02613 0.00000 0.00000
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54 15G+4 0.00000 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 0.00000 0.44074 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -2.10816 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 -0.52417 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.07032 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 5PY 0.08517 0.00000 0.00000 0.00000 0.00000
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|
62 5PZ 0.00000 0.03218 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 1.02603 0.00000 0.00000 0.00000 0.00000
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|
65 6PZ 0.00000 -1.84037 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 7PY 0.27662 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.06652 0.00000 0.00000 0.00000
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|
69 8D 0 0.00000 -0.57534 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.77775 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03093
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 -0.60180 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.58387 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 -0.20400
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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 -0.49379 0.00000 0.00000 0.00000
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|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.54758 0.00000 0.00000 0.00000 0.00000
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|
82 10F+2 0.00000 0.00000 0.00000 0.00000 -0.19630
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 10F+3 0.00000 0.00000 0.00000 0.05132 0.00000
|
|
85 10F-3 0.00000 0.00000 0.05132 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 15.53083 16.03318 16.03318 16.52412 16.52412
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.16178 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.16178 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.35881 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.35881 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.84427 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.84427 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.18079 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.18079 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 0.13312 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.13312 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.35070
|
|
22 10D-2 -0.01664 0.00000 0.00000 1.35070 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.10608 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.10608 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.07089
|
|
27 11D-2 0.00929 0.00000 0.00000 -1.07089 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.84888 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.84888 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.37384
|
|
32 12D-2 0.13093 0.00000 0.00000 0.37384 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 1.19312 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 1.19312 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01987
|
|
37 13F-2 1.16836 0.00000 0.00000 0.01987 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 -1.01206 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -1.01206 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.01340
|
|
44 14F-2 -0.67801 0.00000 0.00000 0.01340 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 0.30743 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.30743 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.04256
|
|
51 15G-2 0.20494 0.00000 0.00000 -0.04256 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 0.00000 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 -0.03501 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 -0.03501 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.84647 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.84647 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.28039 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.28039 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 0.17703 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.17703 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.05154
|
|
73 8D-2 -0.03093 0.00000 0.00000 0.05154 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.60463 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.60463 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 -0.04839
|
|
78 9D-2 -0.20400 0.00000 0.00000 -0.04839 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.09290 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.09290 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.07044
|
|
83 10F-2 -0.19630 0.00000 0.00000 0.07044 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
|
|
V V V V V
|
|
Eigenvalues -- 16.98046 17.83518 17.83518 20.00720 55.23834
|
|
1 1 F 1S 0.03663 0.00000 0.00000 0.02414 -1.25106
|
|
2 2S -0.09333 0.00000 0.00000 -0.12022 -1.60826
|
|
3 3S -0.47835 0.00000 0.00000 -2.17807 -2.94893
|
|
4 4S -0.76466 0.00000 0.00000 6.53695 3.18078
|
|
5 5S 1.29648 0.00000 0.00000 3.84848 0.81291
|
|
6 6PX 0.00000 0.00000 0.02900 0.00000 0.00000
|
|
7 6PY 0.00000 0.02900 0.00000 0.00000 0.00000
|
|
8 6PZ -0.75742 0.00000 0.00000 0.44801 -0.08276
|
|
9 7PX 0.00000 0.00000 0.09951 0.00000 0.00000
|
|
10 7PY 0.00000 0.09951 0.00000 0.00000 0.00000
|
|
11 7PZ 1.72636 0.00000 0.00000 -0.41978 0.48187
|
|
12 8PX 0.00000 0.00000 -1.22694 0.00000 0.00000
|
|
13 8PY 0.00000 -1.22694 0.00000 0.00000 0.00000
|
|
14 8PZ -1.26294 0.00000 0.00000 -5.88514 -2.14491
|
|
15 9PX 0.00000 0.00000 -0.00876 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00876 0.00000 0.00000 0.00000
|
|
17 9PZ -0.37096 0.00000 0.00000 -1.05680 -0.36414
|
|
18 10D 0 -0.43994 0.00000 0.00000 -1.43218 -0.13408
|
|
19 10D+1 0.00000 0.00000 -1.36079 0.00000 0.00000
|
|
20 10D-1 0.00000 -1.36079 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 -0.06436 0.00000 0.00000 2.54633 0.28515
|
|
24 11D+1 0.00000 0.00000 1.53699 0.00000 0.00000
|
|
25 11D-1 0.00000 1.53699 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 0.83918 0.00000 0.00000 1.74893 0.96134
|
|
29 12D+1 0.00000 0.00000 0.48862 0.00000 0.00000
|
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30 12D-1 0.00000 0.48862 0.00000 0.00000 0.00000
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31 12D+2 0.00000 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 0.99939 0.00000 0.00000 -0.23148 0.08223
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34 13F+1 0.00000 0.00000 0.08738 0.00000 0.00000
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35 13F-1 0.00000 0.08738 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 -0.85443 0.00000 0.00000 -1.13114 -0.47292
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41 14F+1 0.00000 0.00000 -0.84294 0.00000 0.00000
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42 14F-1 0.00000 -0.84294 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.24311 0.00000 0.00000 0.51430 0.10107
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48 15G+1 0.00000 0.00000 0.52059 0.00000 0.00000
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49 15G-1 0.00000 0.52059 0.00000 0.00000 0.00000
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50 15G+2 0.00000 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 0.00000 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 0.00000 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 -0.50611 0.00000 0.00000 0.98615 0.16160
|
|
57 2S -0.73414 0.00000 0.00000 -6.24818 -2.08980
|
|
58 3S -0.14079 0.00000 0.00000 -4.02194 -1.12410
|
|
59 4S -0.16839 0.00000 0.00000 0.10484 0.13191
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60 5PX 0.00000 0.00000 -0.10661 0.00000 0.00000
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61 5PY 0.00000 -0.10661 0.00000 0.00000 0.00000
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62 5PZ -0.54438 0.00000 0.00000 -0.50956 -0.16879
|
|
63 6PX 0.00000 0.00000 1.25267 0.00000 0.00000
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64 6PY 0.00000 1.25267 0.00000 0.00000 0.00000
|
|
65 6PZ 0.58045 0.00000 0.00000 -4.76608 -1.33387
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66 7PX 0.00000 0.00000 0.12026 0.00000 0.00000
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67 7PY 0.00000 0.12026 0.00000 0.00000 0.00000
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68 7PZ -0.05250 0.00000 0.00000 -1.69957 -0.34793
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69 8D 0 0.34716 0.00000 0.00000 -1.27990 -0.17583
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70 8D+1 0.00000 0.00000 0.63863 0.00000 0.00000
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71 8D-1 0.00000 0.63863 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
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74 9D 0 0.51442 0.00000 0.00000 -1.43051 -0.20952
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75 9D+1 0.00000 0.00000 0.81946 0.00000 0.00000
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76 9D-1 0.00000 0.81946 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 0.49777 0.00000 0.00000 -0.52817 0.12641
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80 10F+1 0.00000 0.00000 0.71160 0.00000 0.00000
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81 10F-1 0.00000 0.71160 0.00000 0.00000 0.00000
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82 10F+2 0.00000 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 0.00000 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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Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.11397
|
|
2 2S -0.29859 0.79908
|
|
3 3S -0.01551 0.07750 0.08309
|
|
4 4S -0.04236 0.18132 0.16019 0.31042
|
|
5 5S -0.01986 0.08687 0.07980 0.15331 0.08330
|
|
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 -0.00196 0.00811 0.00789 0.01307 0.02066
|
|
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 -0.00260 0.01188 0.01345 0.02198 0.03637
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -0.00319 0.01465 0.01669 0.02736 0.04463
|
|
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 -0.00268 0.01174 0.01190 0.02063 0.02545
|
|
18 10D 0 0.00003 -0.00009 -0.00004 -0.00005 -0.00028
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 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 -0.00023 0.00083 0.00043 0.00102 -0.00062
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|
24 11D+1 0.00000 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 0.00000 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 -0.00003 -0.00001 -0.00033 -0.00037 -0.00185
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 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 0.00001 -0.00004 -0.00005 -0.00012 0.00008
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34 13F+1 0.00000 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 0.00000 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 0.00000 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 0.00007 -0.00024 -0.00010 -0.00024 0.00018
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41 14F+1 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00003 0.00002 0.00004 -0.00001
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00135 0.00568 0.00448 0.00959 -0.00103
|
|
57 2S -0.00269 0.01178 0.00955 0.02092 -0.00508
|
|
58 3S -0.00014 0.00014 -0.00153 -0.00083 -0.01377
|
|
59 4S -0.00013 0.00042 0.00015 0.00042 -0.00052
|
|
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 -0.00038 0.00163 0.00137 0.00280 0.00046
|
|
63 6PX 0.00000 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 -0.00065 0.00313 0.00313 0.00626 0.00168
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|
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 -0.00060 0.00243 0.00199 0.00385 0.00203
|
|
69 8D 0 -0.00013 0.00061 0.00055 0.00114 0.00014
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70 8D+1 0.00000 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 0.00000 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 -0.00016 0.00077 0.00080 0.00152 0.00094
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75 9D+1 0.00000 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 0.00000 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 -0.00007 0.00028 0.00025 0.00049 0.00016
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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
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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 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.03772
|
|
7 6PY 0.00000 0.03772
|
|
8 6PZ 0.00000 0.00000 0.02724
|
|
9 7PX 0.06729 0.00000 0.00000 0.12006
|
|
10 7PY 0.00000 0.06729 0.00000 0.00000 0.12006
|
|
11 7PZ 0.00000 0.00000 0.04884 0.00000 0.00000
|
|
12 8PX 0.08240 0.00000 0.00000 0.14701 0.00000
|
|
13 8PY 0.00000 0.08240 0.00000 0.00000 0.14701
|
|
14 8PZ 0.00000 0.00000 0.05960 0.00000 0.00000
|
|
15 9PX 0.05090 0.00000 0.00000 0.09081 0.00000
|
|
16 9PY 0.00000 0.05090 0.00000 0.00000 0.09081
|
|
17 9PZ 0.00000 0.00000 0.02952 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
19 10D+1 -0.00026 0.00000 0.00000 -0.00047 0.00000
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|
20 10D-1 0.00000 -0.00026 0.00000 0.00000 -0.00047
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|
21 10D+2 0.00000 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 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
24 11D+1 -0.00111 0.00000 0.00000 -0.00197 0.00000
|
|
25 11D-1 0.00000 -0.00111 0.00000 0.00000 -0.00197
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|
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 -0.00314 0.00000 0.00000
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|
29 12D+1 -0.00201 0.00000 0.00000 -0.00359 0.00000
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|
30 12D-1 0.00000 -0.00201 0.00000 0.00000 -0.00359
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|
31 12D+2 0.00000 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 0.00000 0.00000 0.00027 0.00000 0.00000
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34 13F+1 0.00017 0.00000 0.00000 0.00030 0.00000
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|
35 13F-1 0.00000 0.00017 0.00000 0.00000 0.00030
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00000 0.00054 0.00000 0.00000
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|
41 14F+1 0.00049 0.00000 0.00000 0.00087 0.00000
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|
42 14F-1 0.00000 0.00049 0.00000 0.00000 0.00087
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|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 15G 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
48 15G+1 -0.00005 0.00000 0.00000 -0.00010 0.00000
|
|
49 15G-1 0.00000 -0.00005 0.00000 0.00000 -0.00010
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|
50 15G+2 0.00000 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 0.00000 0.00000 0.00000
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|
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
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.01042 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.02807 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 -0.02513 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
60 5PX 0.00086 0.00000 0.00000 0.00153 0.00000
|
|
61 5PY 0.00000 0.00086 0.00000 0.00000 0.00153
|
|
62 5PZ 0.00000 0.00000 -0.00161 0.00000 0.00000
|
|
63 6PX 0.00261 0.00000 0.00000 0.00466 0.00000
|
|
64 6PY 0.00000 0.00261 0.00000 0.00000 0.00466
|
|
65 6PZ 0.00000 0.00000 -0.00239 0.00000 0.00000
|
|
66 7PX 0.00547 0.00000 0.00000 0.00975 0.00000
|
|
67 7PY 0.00000 0.00547 0.00000 0.00000 0.00975
|
|
68 7PZ 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
70 8D+1 0.00043 0.00000 0.00000 0.00076 0.00000
|
|
71 8D-1 0.00000 0.00043 0.00000 0.00000 0.00076
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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
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|
74 9D 0 0.00000 0.00000 0.00043 0.00000 0.00000
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|
75 9D+1 0.00134 0.00000 0.00000 0.00239 0.00000
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|
76 9D-1 0.00000 0.00134 0.00000 0.00000 0.00239
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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 -0.00013 0.00000 0.00000
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|
80 10F+1 0.00033 0.00000 0.00000 0.00058 0.00000
|
|
81 10F-1 0.00000 0.00033 0.00000 0.00000 0.00058
|
|
82 10F+2 0.00000 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
|
|
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 0.08758
|
|
12 8PX 0.00000 0.18001
|
|
13 8PY 0.00000 0.00000 0.18001
|
|
14 8PZ 0.10685 0.00000 0.00000 0.13037
|
|
15 9PX 0.00000 0.11119 0.00000 0.00000 0.06869
|
|
16 9PY 0.00000 0.00000 0.11119 0.00000 0.00000
|
|
17 9PZ 0.05289 0.00000 0.00000 0.06455 0.00000
|
|
18 10D 0 -0.00089 0.00000 0.00000 -0.00108 0.00000
|
|
19 10D+1 0.00000 -0.00057 0.00000 0.00000 -0.00035
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|
20 10D-1 0.00000 0.00000 -0.00057 0.00000 0.00000
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|
21 10D+2 0.00000 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 -0.00372 0.00000 0.00000 -0.00454 0.00000
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|
24 11D+1 0.00000 -0.00242 0.00000 0.00000 -0.00149
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|
25 11D-1 0.00000 0.00000 -0.00242 0.00000 0.00000
|
|
26 11D+2 0.00000 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
|
|
28 12D 0 -0.00563 0.00000 0.00000 -0.00687 0.00000
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|
29 12D+1 0.00000 -0.00440 0.00000 0.00000 -0.00272
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30 12D-1 0.00000 0.00000 -0.00440 0.00000 0.00000
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31 12D+2 0.00000 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 0.00048 0.00000 0.00000 0.00059 0.00000
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34 13F+1 0.00000 0.00036 0.00000 0.00000 0.00022
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35 13F-1 0.00000 0.00000 0.00036 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 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 0.00097 0.00000 0.00000 0.00118 0.00000
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41 14F+1 0.00000 0.00106 0.00000 0.00000 0.00066
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42 14F-1 0.00000 0.00000 0.00106 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 -0.00010 0.00000 0.00000 -0.00013 0.00000
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48 15G+1 0.00000 -0.00012 0.00000 0.00000 -0.00007
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49 15G-1 0.00000 0.00000 -0.00012 0.00000 0.00000
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50 15G+2 0.00000 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 0.00000 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 0.00000 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 -0.01874 0.00000 0.00000 -0.02284 0.00000
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|
57 2S -0.05048 0.00000 0.00000 -0.06154 0.00000
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58 3S -0.04511 0.00000 0.00000 -0.05502 0.00000
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|
59 4S -0.00244 0.00000 0.00000 -0.00297 0.00000
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|
60 5PX 0.00000 0.00187 0.00000 0.00000 0.00116
|
|
61 5PY 0.00000 0.00000 0.00187 0.00000 0.00000
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62 5PZ -0.00291 0.00000 0.00000 -0.00354 0.00000
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|
63 6PX 0.00000 0.00571 0.00000 0.00000 0.00353
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|
64 6PY 0.00000 0.00000 0.00571 0.00000 0.00000
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65 6PZ -0.00432 0.00000 0.00000 -0.00525 0.00000
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|
66 7PX 0.00000 0.01194 0.00000 0.00000 0.00738
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|
67 7PY 0.00000 0.00000 0.01194 0.00000 0.00000
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68 7PZ 0.00069 0.00000 0.00000 0.00085 0.00000
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|
69 8D 0 -0.00133 0.00000 0.00000 -0.00162 0.00000
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|
70 8D+1 0.00000 0.00093 0.00000 0.00000 0.00058
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|
71 8D-1 0.00000 0.00000 0.00093 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
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66 7PX 0.00000 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 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
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70 8D+1 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001
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75 9D+1 0.00000 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 0.00000 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
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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
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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 0.00000 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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41 42 43 44 45
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41 14F+1 0.00001
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42 14F-1 0.00000 0.00001
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43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 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 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 6PX 0.00003 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00003 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00007 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00007 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00001 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00001 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
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00002 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00002 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
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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
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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 0.00000 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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46 47 48 49 50
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46 14F-3 0.00000
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47 15G 0 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00003 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00007 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00006 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 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 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 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 0.00001 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 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 0.00000 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
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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
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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 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
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52 15G+3 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000
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54 15G+4 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 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 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 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 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 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 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 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 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 0.00000 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
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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 0.00000 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 0.00468
|
|
57 2S 0.01238 0.03280
|
|
58 3S 0.01015 0.02716 0.02359
|
|
59 4S 0.00057 0.00152 0.00129 0.00007
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00079 0.00207 0.00162 0.00009 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00127 0.00330 0.00248 0.00014 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00002 0.00001 -0.00023 -0.00001 0.00000
|
|
69 8D 0 0.00035 0.00093 0.00073 0.00004 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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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 0.00000 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 -0.00010 -0.00029 -0.00035 -0.00002 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
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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 0.00000 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 0.00008 0.00019 0.00014 0.00001 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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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
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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 0.00002
|
|
62 5PZ 0.00000 0.00014
|
|
63 6PX 0.00000 0.00000 0.00018
|
|
64 6PY 0.00006 0.00000 0.00000 0.00018
|
|
65 6PZ 0.00000 0.00023 0.00000 0.00000 0.00039
|
|
66 7PX 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
67 7PY 0.00012 0.00000 0.00000 0.00038 0.00000
|
|
68 7PZ 0.00000 0.00002 0.00000 0.00000 0.00005
|
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69 8D 0 0.00000 0.00006 0.00000 0.00000 0.00010
|
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70 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
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71 8D-1 0.00001 0.00000 0.00000 0.00003 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 -0.00001 0.00000 0.00000 -0.00001
|
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75 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
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76 9D-1 0.00003 0.00000 0.00000 0.00009 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 0.00001 0.00000 0.00000 0.00002
|
|
80 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
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81 10F-1 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
82 10F+2 0.00000 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
|
|
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 0.00079
|
|
67 7PY 0.00000 0.00079
|
|
68 7PZ 0.00000 0.00000 0.00005
|
|
69 8D 0 0.00000 0.00000 0.00001 0.00003
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70 8D+1 0.00006 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00006 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
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74 9D 0 0.00000 0.00000 0.00002 -0.00001 0.00000
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75 9D+1 0.00019 0.00000 0.00000 0.00000 0.00002
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76 9D-1 0.00000 0.00019 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 0.00001 0.00000
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80 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00005 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
|
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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
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72 8D+2 0.00000 0.00000
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|
73 8D-2 0.00000 0.00000 0.00000
|
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74 9D 0 0.00000 0.00000 0.00000 0.00001
|
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
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76 9D-1 0.00002 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
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
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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
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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 0.00000 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 0.00005
|
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77 9D+2 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00001 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
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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 0.00000 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
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|
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 F 1S 0.11397
|
|
2 2S -0.29859 0.79908
|
|
3 3S -0.01551 0.07750 0.08309
|
|
4 4S -0.04236 0.18132 0.16019 0.31042
|
|
5 5S -0.01986 0.08687 0.07980 0.15331 0.08330
|
|
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 -0.00196 0.00811 0.00789 0.01307 0.02066
|
|
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 -0.00260 0.01188 0.01345 0.02198 0.03637
|
|
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 -0.00319 0.01465 0.01669 0.02736 0.04463
|
|
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 -0.00268 0.01174 0.01190 0.02063 0.02545
|
|
18 10D 0 0.00003 -0.00009 -0.00004 -0.00005 -0.00028
|
|
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 -0.00023 0.00083 0.00043 0.00102 -0.00062
|
|
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 -0.00003 -0.00001 -0.00033 -0.00037 -0.00185
|
|
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 0.00001 -0.00004 -0.00005 -0.00012 0.00008
|
|
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 0.00007 -0.00024 -0.00010 -0.00024 0.00018
|
|
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 -0.00001 0.00003 0.00002 0.00004 -0.00001
|
|
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
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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 0.00468
|
|
57 2S 0.01238 0.03280
|
|
58 3S 0.01015 0.02716 0.02359
|
|
59 4S 0.00057 0.00152 0.00129 0.00007
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00079 0.00207 0.00162 0.00009 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00127 0.00330 0.00248 0.00014 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00002 0.00001 -0.00023 -0.00001 0.00000
|
|
69 8D 0 0.00035 0.00093 0.00073 0.00004 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 -0.00010 -0.00029 -0.00035 -0.00002 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
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 0.00008 0.00019 0.00014 0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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
|
|
61 62 63 64 65
|
|
61 5PY 0.00002
|
|
62 5PZ 0.00000 0.00014
|
|
63 6PX 0.00000 0.00000 0.00018
|
|
64 6PY 0.00006 0.00000 0.00000 0.00018
|
|
65 6PZ 0.00000 0.00023 0.00000 0.00000 0.00039
|
|
66 7PX 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
67 7PY 0.00012 0.00000 0.00000 0.00038 0.00000
|
|
68 7PZ 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
69 8D 0 0.00000 0.00006 0.00000 0.00000 0.00010
|
|
70 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00000 0.00003 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 -0.00001 0.00000 0.00000 -0.00001
|
|
75 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
76 9D-1 0.00003 0.00000 0.00000 0.00009 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 0.00001 0.00000 0.00000 0.00002
|
|
80 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
81 10F-1 0.00001 0.00000 0.00000 0.00002 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 0.00079
|
|
67 7PY 0.00000 0.00079
|
|
68 7PZ 0.00000 0.00000 0.00005
|
|
69 8D 0 0.00000 0.00000 0.00001 0.00003
|
|
70 8D+1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00006 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 0.00002 -0.00001 0.00000
|
|
75 9D+1 0.00019 0.00000 0.00000 0.00000 0.00002
|
|
76 9D-1 0.00000 0.00019 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 0.00001 0.00000
|
|
80 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00005 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 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
76 9D-1 0.00002 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 0.00001
|
|
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 0.00005
|
|
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 0.00001 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 F 1S 0.22794
|
|
2 2S 0.19460 1.59817
|
|
3 3S 0.00416 -0.09885 0.16617
|
|
4 4S 0.00957 -0.13571 0.27209 0.62084
|
|
5 5S 0.00261 -0.03344 0.08593 0.25662 0.16659
|
|
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 -0.00002 0.00027 0.00228 -0.00038
|
|
57 2S 0.00010 -0.00106 0.00313 0.01340 -0.00449
|
|
58 3S 0.00001 -0.00002 -0.00082 -0.00078 -0.01858
|
|
59 4S 0.00001 -0.00006 0.00006 0.00033 -0.00070
|
|
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 0.00001 -0.00004 0.00029 0.00106 0.00012
|
|
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 0.00006 -0.00075 0.00214 0.00569 0.00110
|
|
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 0.00006 -0.00078 0.00172 0.00476 0.00237
|
|
69 8D 0 0.00001 -0.00005 0.00019 0.00036 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 0.00002 -0.00034 0.00076 0.00133 0.00034
|
|
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 -0.00009 0.00014 0.00015 0.00001
|
|
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 0.07543
|
|
7 6PY 0.00000 0.07543
|
|
8 6PZ 0.00000 0.00000 0.05449
|
|
9 7PX 0.08762 0.00000 0.00000 0.24013
|
|
10 7PY 0.00000 0.08762 0.00000 0.00000 0.24013
|
|
11 7PZ 0.00000 0.00000 0.06360 0.00000 0.00000
|
|
12 8PX 0.04354 0.00000 0.00000 0.20894 0.00000
|
|
13 8PY 0.00000 0.04354 0.00000 0.00000 0.20894
|
|
14 8PZ 0.00000 0.00000 0.03149 0.00000 0.00000
|
|
15 9PX 0.00782 0.00000 0.00000 0.05055 0.00000
|
|
16 9PY 0.00000 0.00782 0.00000 0.00000 0.05055
|
|
17 9PZ 0.00000 0.00000 0.00454 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 0.00000 0.00013 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00326 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00198 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
60 5PX 0.00001 0.00000 0.00000 0.00013 0.00000
|
|
61 5PY 0.00000 0.00001 0.00000 0.00000 0.00013
|
|
62 5PZ 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
63 6PX 0.00019 0.00000 0.00000 0.00128 0.00000
|
|
64 6PY 0.00000 0.00019 0.00000 0.00000 0.00128
|
|
65 6PZ 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
66 7PX 0.00051 0.00000 0.00000 0.00336 0.00000
|
|
67 7PY 0.00000 0.00051 0.00000 0.00000 0.00336
|
|
68 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
70 8D+1 0.00002 0.00000 0.00000 0.00018 0.00000
|
|
71 8D-1 0.00000 0.00002 0.00000 0.00000 0.00018
|
|
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 -0.00009 0.00000 0.00000
|
|
75 9D+1 0.00029 0.00000 0.00000 0.00160 0.00000
|
|
76 9D-1 0.00000 0.00029 0.00000 0.00000 0.00160
|
|
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 0.00005 0.00000 0.00000
|
|
80 10F+1 0.00008 0.00000 0.00000 0.00035 0.00000
|
|
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|
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 0.00001
|
|
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 F 1S 0.43915 0.21958 0.21958 0.00000
|
|
2 2S 1.52155 0.76077 0.76077 0.00000
|
|
3 3S 0.43739 0.21870 0.21870 0.00000
|
|
4 4S 1.05198 0.52599 0.52599 0.00000
|
|
5 5S 0.45812 0.22906 0.22906 0.00000
|
|
6 6PX 0.21551 0.10775 0.10775 0.00000
|
|
7 6PY 0.21551 0.10775 0.10775 0.00000
|
|
8 6PZ 0.16032 0.08016 0.08016 0.00000
|
|
9 7PX 0.59413 0.29706 0.29706 0.00000
|
|
10 7PY 0.59413 0.29706 0.29706 0.00000
|
|
11 7PZ 0.46333 0.23166 0.23166 0.00000
|
|
12 8PX 0.78308 0.39154 0.39154 0.00000
|
|
13 8PY 0.78308 0.39154 0.39154 0.00000
|
|
14 8PZ 0.65807 0.32903 0.32903 0.00000
|
|
15 9PX 0.36175 0.18088 0.18088 0.00000
|
|
16 9PY 0.36175 0.18088 0.18088 0.00000
|
|
17 9PZ 0.26075 0.13037 0.13037 0.00000
|
|
18 10D 0 0.00017 0.00008 0.00008 0.00000
|
|
19 10D+1 0.00003 0.00001 0.00001 0.00000
|
|
20 10D-1 0.00003 0.00001 0.00001 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 0.00240 0.00120 0.00120 0.00000
|
|
24 11D+1 0.00027 0.00013 0.00013 0.00000
|
|
25 11D-1 0.00027 0.00013 0.00013 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 0.00655 0.00327 0.00327 0.00000
|
|
29 12D+1 0.00078 0.00039 0.00039 0.00000
|
|
30 12D-1 0.00078 0.00039 0.00039 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00006 0.00003 0.00003 0.00000
|
|
34 13F+1 0.00001 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 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 0.00050 0.00025 0.00025 0.00000
|
|
41 14F+1 0.00007 0.00003 0.00003 0.00000
|
|
42 14F-1 0.00007 0.00003 0.00003 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 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 0.00001 0.00001 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 0.06112 0.03056 0.03056 0.00000
|
|
57 2S 0.26559 0.13279 0.13279 0.00000
|
|
58 3S 0.17194 0.08597 0.08597 0.00000
|
|
59 4S 0.00560 0.00280 0.00280 0.00000
|
|
60 5PX 0.00119 0.00059 0.00059 0.00000
|
|
61 5PY 0.00119 0.00059 0.00059 0.00000
|
|
62 5PZ 0.00576 0.00288 0.00288 0.00000
|
|
63 6PX 0.00878 0.00439 0.00439 0.00000
|
|
64 6PY 0.00878 0.00439 0.00439 0.00000
|
|
65 6PZ 0.01740 0.00870 0.00870 0.00000
|
|
66 7PX 0.02673 0.01336 0.01336 0.00000
|
|
67 7PY 0.02673 0.01336 0.01336 0.00000
|
|
68 7PZ 0.00819 0.00409 0.00409 0.00000
|
|
69 8D 0 0.00178 0.00089 0.00089 0.00000
|
|
70 8D+1 0.00067 0.00033 0.00033 0.00000
|
|
71 8D-1 0.00067 0.00033 0.00033 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 0.00193 0.00097 0.00097 0.00000
|
|
75 9D+1 0.00620 0.00310 0.00310 0.00000
|
|
76 9D-1 0.00620 0.00310 0.00310 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 0.00035 0.00018 0.00018 0.00000
|
|
80 10F+1 0.00082 0.00041 0.00041 0.00000
|
|
81 10F-1 0.00082 0.00041 0.00041 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 F 9.019548 0.352031
|
|
2 H 0.352031 0.276389
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F -0.371579 0.000000
|
|
2 H 0.371579 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 13.6698
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9384 Tot= 1.9384
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.6200 YY= -5.6200 ZZ= -3.4918
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7094 YY= -0.7094 ZZ= 1.4188
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9860 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1456 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1456 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.5020 YYYY= -3.5020 ZZZZ= -3.0160 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.1673 XXZZ= -1.3553 YYZZ= -1.3553
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.179785525706D+00 E-N=-2.506225486858D+02 KE= 1.000247261122D+02
|
|
Symmetry A1 KE= 8.745411903637D+01
|
|
Symmetry A2 KE=-1.013939868923D-51
|
|
Symmetry B1 KE= 6.285303537920D+00
|
|
Symmetry B2 KE= 6.285303537920D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.291365 37.248655
|
|
2 O -1.597488 3.752947
|
|
3 O -0.764384 2.725458
|
|
4 O -0.647598 3.142652
|
|
5 O -0.647598 3.142652
|
|
6 V 0.116888 0.516243
|
|
7 V 0.463432 1.352801
|
|
8 V 0.556853 0.980774
|
|
9 V 0.634905 1.284883
|
|
10 V 0.634905 1.284883
|
|
11 V 0.740292 1.218906
|
|
12 V 0.740292 1.218906
|
|
13 V 0.955380 2.079292
|
|
14 V 1.231148 2.180424
|
|
15 V 1.418608 2.161295
|
|
16 V 1.563436 1.911799
|
|
17 V 1.563436 1.911799
|
|
18 V 1.858274 2.321714
|
|
19 V 1.858274 2.321714
|
|
20 V 2.199984 2.925819
|
|
21 V 2.270529 2.473590
|
|
22 V 2.270529 2.473590
|
|
23 V 2.377568 2.674286
|
|
24 V 2.377568 2.674286
|
|
25 V 2.616708 3.453399
|
|
26 V 2.780786 4.035790
|
|
27 V 2.780786 4.035790
|
|
28 V 3.441028 4.897771
|
|
29 V 3.531560 5.839532
|
|
30 V 3.531560 5.839532
|
|
31 V 3.932155 6.097805
|
|
32 V 4.509126 4.952089
|
|
33 V 4.509126 4.952089
|
|
34 V 4.758365 9.437065
|
|
35 V 4.758437 5.330922
|
|
36 V 4.758437 5.330922
|
|
37 V 5.305082 6.895961
|
|
38 V 5.305082 6.895961
|
|
39 V 5.435258 7.060043
|
|
40 V 5.435258 7.060043
|
|
41 V 5.671958 7.138332
|
|
42 V 5.830343 6.515529
|
|
43 V 5.830343 6.515529
|
|
44 V 6.059069 7.659077
|
|
45 V 6.122720 6.438826
|
|
46 V 6.122720 6.438826
|
|
47 V 7.121951 7.543734
|
|
48 V 7.121951 7.543734
|
|
49 V 7.497994 8.267568
|
|
50 V 7.497994 8.267568
|
|
51 V 7.562990 9.434756
|
|
52 V 8.034839 8.759723
|
|
53 V 8.034839 8.759723
|
|
54 V 8.074447 8.690698
|
|
55 V 8.074447 8.690698
|
|
56 V 8.372965 10.769126
|
|
57 V 9.602331 11.295560
|
|
58 V 9.604560 10.686432
|
|
59 V 9.604560 10.686432
|
|
60 V 11.679383 16.501783
|
|
61 V 11.989602 13.068000
|
|
62 V 11.989602 13.068000
|
|
63 V 12.102966 13.211195
|
|
64 V 12.102966 13.211195
|
|
65 V 12.965268 14.182095
|
|
66 V 12.965268 14.182095
|
|
67 V 13.066740 25.094924
|
|
68 V 13.066740 25.094924
|
|
69 V 13.735046 15.746357
|
|
70 V 13.994143 16.041340
|
|
71 V 13.994143 16.041340
|
|
72 V 14.615969 21.960124
|
|
73 V 15.268310 18.109032
|
|
74 V 15.268310 18.109032
|
|
75 V 15.530830 18.347634
|
|
76 V 15.530830 18.347634
|
|
77 V 16.033184 18.966363
|
|
78 V 16.033184 18.966363
|
|
79 V 16.524121 22.256731
|
|
80 V 16.524121 22.256731
|
|
81 V 16.980456 22.474681
|
|
82 V 17.835179 22.875624
|
|
83 V 17.835179 22.875624
|
|
84 V 20.007197 25.626859
|
|
85 V 55.238344 133.056541
|
|
Total kinetic energy from orbitals= 1.000247261122D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 11:56:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\F1H1\LOOS\30-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Versi
|
|
on=ES64L-G09RevD.01\State=1-SG\HF=-100.0675593\MP2=-100.3651952\MP3=-1
|
|
00.3636469\PUHF=-100.0675593\PMP2-0=-100.3651952\MP4SDQ=-100.3658855\C
|
|
CSD=-100.3653215\CCSD(T)=-100.3731686\RMSD=5.480e-09\PG=C*V [C*(H1F1)]
|
|
\\@
|
|
|
|
|
|
CHRISTMAS IS ON TOP OF A STEEP HILL.
|
|
THE CLOSER YOU GET, THE STEEPER THE HILL IS.
|
|
-- LINUS, OF PEANUTS
|
|
Job cpu time: 0 days 0 hours 2 minutes 37.2 seconds.
|
|
File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 11:56:01 2019.
|