5492 lines
361 KiB
Plaintext
5492 lines
361 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=N2.inp
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Output=N2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129901.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129902.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ 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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 2.5
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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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N
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N 1 NN
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Variables:
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NN 1.09879
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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= 14 14
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AtmWgt= 14.0030740 14.0030740
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NucSpn= 2 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000
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NMagM= 0.4037610 0.4037610
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AtZNuc= 7.0000000 7.0000000
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Leave Link 101 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 1.1
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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 7 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.098792
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---------------------------------------------------------------------
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Stoichiometry N2
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Framework group D*H[C*(N.N)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.549396
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2 7 0 0.000000 0.000000 -0.549396
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
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Leave Link 202 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.038207789530
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0.5760000000D-01 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.038207789530
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.038207789530
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.038207789530
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.038207789530
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0.4910000000D-01 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.038207789530
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.038207789530
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.038207789530
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0.1510000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.038207789530
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0.1093000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.038207789530
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0.3640000000D+00 0.1000000000D+01
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Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.038207789530
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.038207789530
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.038207789530
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.038207789530
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.038207789530
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0.5760000000D-01 0.1000000000D+01
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Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.038207789530
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.038207789530
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.038207789530
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.038207789530
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0.4910000000D-01 0.1000000000D+01
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Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.038207789530
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.038207789530
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.038207789530
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0.1510000000D+00 0.1000000000D+01
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Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.038207789530
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0.1093000000D+01 0.1000000000D+01
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Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.038207789530
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0.3640000000D+00 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 13 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 19 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 11 symmetry adapted basis functions of B2G symmetry.
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There are 11 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 19 symmetry adapted basis functions of B1U symmetry.
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There are 11 symmetry adapted basis functions of B2U symmetry.
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There are 11 symmetry adapted basis functions of B3U symmetry.
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92 basis functions, 144 primitive gaussians, 110 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.5983588710 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 9.75D-05 NBF= 19 5 11 11 5 19 11 11
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11
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Leave Link 302 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:50:58 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -108.962455308953
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
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Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
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(PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU)
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(SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU)
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(PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG)
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(PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU)
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(DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG)
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(PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU)
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(PHIU) (PHIU) (DLTG) (DLTG) (PHIG) (PHIG) (DLTU)
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(DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU)
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(SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 07:50:58 2019, MaxMem= 13421772800 cpu: 4.7
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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=11196975.
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IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273
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LenX= 13419359273 LenY= 13419346732
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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= 4278 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= -108.948171778180
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DIIS: error= 4.38D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -108.948171778180 IErMin= 1 ErrMin= 4.38D-02
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ErrMax= 4.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 1.55D-01
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IDIUse=3 WtCom= 5.62D-01 WtEn= 4.38D-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= 0.688 Goal= None Shift= 0.000
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GapD= 0.688 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.69D-03 MaxDP=1.27D-01 OVMax= 4.44D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -108.983150432504 Delta-E= -0.034978654324 Rises=F Damp=F
|
|
DIIS: error= 6.01D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -108.983150432504 IErMin= 2 ErrMin= 6.01D-03
|
|
ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.55D-01
|
|
IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-02
|
|
Coeff-Com: -0.438D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.411D-01 0.104D+01
|
|
Gap= 0.711 Goal= None Shift= 0.000
|
|
RMSDP=6.01D-04 MaxDP=2.08D-02 DE=-3.50D-02 OVMax= 1.45D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -108.984365549959 Delta-E= -0.001215117455 Rises=F Damp=F
|
|
DIIS: error= 1.72D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -108.984365549959 IErMin= 3 ErrMin= 1.72D-03
|
|
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.91D-03
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
|
|
Coeff-Com: -0.153D-01 0.170D+00 0.846D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.150D-01 0.167D+00 0.848D+00
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=8.38D-05 MaxDP=1.83D-03 DE=-1.22D-03 OVMax= 3.13D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -108.984468568749 Delta-E= -0.000103018790 Rises=F Damp=F
|
|
DIIS: error= 3.14D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -108.984468568749 IErMin= 4 ErrMin= 3.14D-04
|
|
ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 1.18D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
|
|
Coeff-Com: 0.472D-02-0.746D-01-0.219D+00 0.129D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.470D-02-0.744D-01-0.218D+00 0.129D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=5.93D-05 MaxDP=1.42D-03 DE=-1.03D-04 OVMax= 1.57D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -108.984477408460 Delta-E= -0.000008839712 Rises=F Damp=F
|
|
DIIS: error= 4.26D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -108.984477408460 IErMin= 5 ErrMin= 4.26D-05
|
|
ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 5.03D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.124D-04 0.940D-03 0.529D-02-0.953D-01 0.109D+01
|
|
Coeff: 0.124D-04 0.940D-03 0.529D-02-0.953D-01 0.109D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=5.13D-06 MaxDP=1.10D-04 DE=-8.84D-06 OVMax= 1.88D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -108.984477517425 Delta-E= -0.000000108964 Rises=F Damp=F
|
|
DIIS: error= 9.73D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -108.984477517425 IErMin= 6 ErrMin= 9.73D-06
|
|
ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 5.11D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.629D-04 0.109D-02 0.330D-02-0.146D-01-0.154D+00 0.116D+01
|
|
Coeff: -0.629D-04 0.109D-02 0.330D-02-0.146D-01-0.154D+00 0.116D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=7.13D-07 MaxDP=1.56D-05 DE=-1.09D-07 OVMax= 3.37D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -108.984477520384 Delta-E= -0.000000002959 Rises=F Damp=F
|
|
DIIS: error= 7.68D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -108.984477520384 IErMin= 7 ErrMin= 7.68D-07
|
|
ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.57D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.855D-05-0.184D-03-0.722D-03 0.434D-02 0.747D-02-0.182D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.855D-05-0.184D-03-0.722D-03 0.434D-02 0.747D-02-0.182D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=6.09D-08 MaxDP=1.46D-06 DE=-2.96D-09 OVMax= 2.49D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -108.984477520410 Delta-E= -0.000000000027 Rises=F Damp=F
|
|
DIIS: error= 1.63D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -108.984477520410 IErMin= 8 ErrMin= 1.63D-07
|
|
ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.69D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.131D-05 0.328D-04 0.151D-03-0.966D-03 0.817D-04 0.331D-01
|
|
Coeff-Com: -0.318D+00 0.129D+01
|
|
Coeff: -0.131D-05 0.328D-04 0.151D-03-0.966D-03 0.817D-04 0.331D-01
|
|
Coeff: -0.318D+00 0.129D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=1.13D-08 MaxDP=3.51D-07 DE=-2.67D-11 OVMax= 4.43D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -108.984477520411 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.45D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -108.984477520411 IErMin= 9 ErrMin= 1.45D-08
|
|
ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-15 BMatP= 2.84D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.196D-06-0.482D-05-0.210D-04 0.143D-03-0.136D-03-0.414D-02
|
|
Coeff-Com: 0.477D-01-0.259D+00 0.122D+01
|
|
Coeff: 0.196D-06-0.482D-05-0.210D-04 0.143D-03-0.136D-03-0.414D-02
|
|
Coeff: 0.477D-01-0.259D+00 0.122D+01
|
|
Gap= 0.697 Goal= None Shift= 0.000
|
|
RMSDP=1.77D-09 MaxDP=3.63D-08 DE=-1.08D-12 OVMax= 4.53D-08
|
|
|
|
SCF Done: E(ROHF) = -108.984477520 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.18D-08 -V/T= 2.0023
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.087292983231D+02 PE=-3.029291606839D+02 EE= 6.161702596938D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 07:50:59 2019, MaxMem= 13421772800 cpu: 18.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.02D-04
|
|
Largest core mixing into a valence orbital is 4.86D-05
|
|
Largest valence mixing into a core orbital is 2.02D-04
|
|
Largest core mixing into a valence orbital is 4.86D-05
|
|
Range of M.O.s used for correlation: 3 92
|
|
NBasis= 92 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.38978387D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.38978387D+02
|
|
|
|
Singles contribution to E2= -0.2058619656D-16
|
|
Leave Link 801 at Fri Apr 5 07:50:59 2019, MaxMem= 13421772800 cpu: 8.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421364758
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 455049
|
|
LTotAB= 232548 MaxLAS= 1518300 LenRXY= 0
|
|
NonZer= 677550 LenScr= 1441792 LnRSAI= 1518300
|
|
LnScr1= 2883584 LExtra= 0 Total= 6298725
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421364758
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 429401
|
|
LTotAB= 206900 MaxLAS= 1518300 LenRXY= 0
|
|
NonZer= 651902 LenScr= 1441792 LnRSAI= 1518300
|
|
LnScr1= 2883584 LExtra= 0 Total= 6273077
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1593982389D-01 E2= -0.4844804280D-01
|
|
alpha-beta T2 = 0.8872386125D-01 E2= -0.2828747433D+00
|
|
beta-beta T2 = 0.1593982389D-01 E2= -0.4844804280D-01
|
|
ANorm= 0.1058585617D+01
|
|
E2 = -0.3797708289D+00 EUMP2 = -0.10936424834931D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10898447752D+03 E(PMP2)= -0.10936424835D+03
|
|
Leave Link 804 at Fri Apr 5 07:51:00 2019, MaxMem= 13421772800 cpu: 15.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983.
|
|
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= 4278 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.16634328D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.3135780D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3699694074
|
|
E3= 0.83976530D-02 EROMP3= -0.10935585070D+03
|
|
E4(SDQ)= -0.79269978D-02 ROMP4(SDQ)= -0.10936377769D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.36970974 E(Corr)= -109.35418726
|
|
NORM(A)= 0.10548460D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.9363389D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3680521796
|
|
DE(Corr)= -0.36142224 E(CORR)= -109.34589976 Delta= 8.29D-03
|
|
NORM(A)= 0.10539987D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.0532643D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3737763729
|
|
DE(Corr)= -0.36481416 E(CORR)= -109.34929168 Delta=-3.39D-03
|
|
NORM(A)= 0.10569737D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3946805D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3767689101
|
|
DE(Corr)= -0.37127713 E(CORR)= -109.35575465 Delta=-6.46D-03
|
|
NORM(A)= 0.10607799D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0665250D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3772172993
|
|
DE(Corr)= -0.37702151 E(CORR)= -109.36149903 Delta=-5.74D-03
|
|
NORM(A)= 0.10612953D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.5905765D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3770904947
|
|
DE(Corr)= -0.37722450 E(CORR)= -109.36170202 Delta=-2.03D-04
|
|
NORM(A)= 0.10612039D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.2808459D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3770826990
|
|
DE(Corr)= -0.37708679 E(CORR)= -109.36156431 Delta= 1.38D-04
|
|
NORM(A)= 0.10612002D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.7188078D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3770880080
|
|
DE(Corr)= -0.37708835 E(CORR)= -109.36156587 Delta=-1.55D-06
|
|
NORM(A)= 0.10612018D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.8283368D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3770875999
|
|
DE(Corr)= -0.37708700 E(CORR)= -109.36156452 Delta= 1.34D-06
|
|
NORM(A)= 0.10612018D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1623258D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3770874311
|
|
DE(Corr)= -0.37708743 E(CORR)= -109.36156495 Delta=-4.30D-07
|
|
NORM(A)= 0.10612018D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.8302004D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3770874692
|
|
DE(Corr)= -0.37708745 E(CORR)= -109.36156497 Delta=-2.04D-08
|
|
NORM(A)= 0.10612018D+01
|
|
CI/CC converged in 11 iterations to DelEn=-2.04D-08 Conv= 1.00D-07 ErrA1= 2.83D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.44D-02
|
|
Time for triples= 12400.51 seconds.
|
|
T4(CCSD)= -0.20040728D-01
|
|
T5(CCSD)= 0.83081239D-03
|
|
CCSD(T)= -0.10938077489D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 12853.5
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (SGG)
|
|
(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
(PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG)
|
|
(PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG)
|
|
(PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG)
|
|
(PHIU) (PHIU) (PHIG) (PHIG) (DLTG) (DLTG) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -15.68596 -15.68244 -1.47172 -0.78013 -0.63453
|
|
Alpha occ. eigenvalues -- -0.61406 -0.61406
|
|
Alpha virt. eigenvalues -- 0.08276 0.11702 0.11737 0.11737 0.12535
|
|
Alpha virt. eigenvalues -- 0.12535 0.16022 0.20892 0.20892 0.28146
|
|
Alpha virt. eigenvalues -- 0.41340 0.41340 0.47897 0.53207 0.56920
|
|
Alpha virt. eigenvalues -- 0.56920 0.57867 0.57867 0.58212 0.58212
|
|
Alpha virt. eigenvalues -- 0.73155 0.73155 0.74424 0.75992 1.04955
|
|
Alpha virt. eigenvalues -- 1.04955 1.08127 1.22041 1.34179 1.34179
|
|
Alpha virt. eigenvalues -- 1.37178 1.37178 1.47327 1.47327 1.57095
|
|
Alpha virt. eigenvalues -- 1.57095 1.60274 1.69872 1.70289 1.70289
|
|
Alpha virt. eigenvalues -- 1.71989 1.71989 1.72457 1.72457 1.99238
|
|
Alpha virt. eigenvalues -- 2.15969 2.15969 2.31587 2.31587 2.43475
|
|
Alpha virt. eigenvalues -- 2.43475 2.76030 2.79140 3.28979 3.28979
|
|
Alpha virt. eigenvalues -- 4.01803 4.28828 4.28828 4.39688 4.39688
|
|
Alpha virt. eigenvalues -- 4.50090 4.52752 4.52752 4.55306 4.66124
|
|
Alpha virt. eigenvalues -- 4.66124 5.04216 5.04216 5.07639 5.07639
|
|
Alpha virt. eigenvalues -- 5.15635 5.15635 5.19221 5.40940 5.40940
|
|
Alpha virt. eigenvalues -- 5.59148 5.59148 5.74380 5.74380 6.72923
|
|
Alpha virt. eigenvalues -- 6.76837 6.87489 6.87489 10.89186 19.21313
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -15.68596 -15.68244 -1.47172 -0.78013 -0.63453
|
|
1 1 N 1S 0.69138 0.69166 -0.15428 -0.13811 -0.04761
|
|
2 2S -0.00507 -0.00624 0.35373 0.36783 0.13489
|
|
3 3S 0.03015 0.02952 0.09187 0.10024 0.03520
|
|
4 4S 0.00149 0.02099 0.10797 0.47230 0.23778
|
|
5 5S -0.00027 0.00391 -0.00655 0.03782 0.02774
|
|
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 -0.00187 -0.00114 -0.12625 0.11857 0.25703
|
|
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 0.00033 -0.00084 -0.13235 0.13839 0.30284
|
|
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 -0.00005 -0.00865 0.00767 -0.00510 0.13337
|
|
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 -0.00013 -0.00069 0.01071 -0.00131 -0.00168
|
|
18 10D 0 0.00052 0.00068 0.02035 -0.00312 -0.01863
|
|
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 -0.00061 0.00085 0.01532 -0.00126 -0.01242
|
|
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 0.00026 0.00137 -0.01615 0.01342 0.00297
|
|
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 0.00014 -0.00049 -0.00748 -0.00107 0.00561
|
|
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 0.00026 -0.00001 0.00400 0.00028 -0.00325
|
|
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 2 N 1S 0.69138 -0.69166 -0.15428 0.13811 -0.04761
|
|
48 2S -0.00507 0.00624 0.35373 -0.36783 0.13489
|
|
49 3S 0.03015 -0.02952 0.09187 -0.10024 0.03520
|
|
50 4S 0.00149 -0.02099 0.10797 -0.47230 0.23778
|
|
51 5S -0.00027 -0.00391 -0.00655 -0.03782 0.02774
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00187 -0.00114 0.12625 0.11857 -0.25703
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00033 -0.00084 0.13235 0.13839 -0.30284
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00005 -0.00865 -0.00767 -0.00510 -0.13337
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00013 -0.00069 -0.01071 -0.00131 0.00168
|
|
64 10D 0 0.00052 -0.00068 0.02035 0.00312 -0.01863
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00061 -0.00085 0.01532 0.00126 -0.01242
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00026 -0.00137 -0.01615 -0.01342 0.00297
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00014 -0.00049 0.00748 -0.00107 -0.00561
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00026 -0.00001 -0.00400 0.00028 0.00325
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (SGU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- -0.61406 -0.61406 0.08276 0.11702 0.11737
|
|
1 1 N 1S 0.00000 0.00000 -0.01650 0.02734 0.00000
|
|
2 2S 0.00000 0.00000 0.05386 -0.09101 0.00000
|
|
3 3S 0.00000 0.00000 0.00767 -0.04682 0.00000
|
|
4 4S 0.00000 0.00000 4.19968 -0.58835 0.00000
|
|
5 5S 0.00000 0.00000 13.32712 0.95802 0.00000
|
|
6 6PX 0.00000 0.23116 0.00000 0.00000 0.00000
|
|
7 6PY 0.23116 0.00000 0.00000 0.00000 0.14032
|
|
8 6PZ 0.00000 0.00000 0.01795 -0.05350 0.00000
|
|
9 7PX 0.00000 0.30602 0.00000 0.00000 0.00000
|
|
10 7PY 0.30602 0.00000 0.00000 0.00000 0.20689
|
|
11 7PZ 0.00000 0.00000 -0.13314 -0.01045 0.00000
|
|
12 8PX 0.00000 0.17227 0.00000 0.00000 0.00000
|
|
13 8PY 0.17227 0.00000 0.00000 0.00000 0.70702
|
|
14 8PZ 0.00000 0.00000 -2.30166 -0.39609 0.00000
|
|
15 9PX 0.00000 0.00532 0.00000 0.00000 0.00000
|
|
16 9PY 0.00532 0.00000 0.00000 0.00000 1.85420
|
|
17 9PZ 0.00000 0.00000 -3.55234 0.91371 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00013 -0.00536 0.00000
|
|
19 10D+1 0.00000 -0.02005 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.02005 0.00000 0.00000 0.00000 0.00770
|
|
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 0.10900 0.04967 0.00000
|
|
24 11D+1 0.00000 -0.03657 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.03657 0.00000 0.00000 0.00000 0.00102
|
|
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 0.49036 0.06933 0.00000
|
|
29 12D+1 0.00000 -0.00765 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.00765 0.00000 0.00000 0.00000 -0.29021
|
|
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 -0.00697 -0.00132 0.00000
|
|
34 13F+1 0.00000 0.00806 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00806 0.00000 0.00000 0.00000 -0.00502
|
|
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 -0.02503 -0.02983 0.00000
|
|
41 14F+1 0.00000 0.00106 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00106 0.00000 0.00000 0.00000 0.02616
|
|
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 2 N 1S 0.00000 0.00000 0.01650 0.02734 0.00000
|
|
48 2S 0.00000 0.00000 -0.05386 -0.09101 0.00000
|
|
49 3S 0.00000 0.00000 -0.00767 -0.04682 0.00000
|
|
50 4S 0.00000 0.00000 -4.19968 -0.58835 0.00000
|
|
51 5S 0.00000 0.00000 -13.32712 0.95802 0.00000
|
|
52 6PX 0.00000 0.23116 0.00000 0.00000 0.00000
|
|
53 6PY 0.23116 0.00000 0.00000 0.00000 -0.14032
|
|
54 6PZ 0.00000 0.00000 0.01795 0.05350 0.00000
|
|
55 7PX 0.00000 0.30602 0.00000 0.00000 0.00000
|
|
56 7PY 0.30602 0.00000 0.00000 0.00000 -0.20689
|
|
57 7PZ 0.00000 0.00000 -0.13314 0.01045 0.00000
|
|
58 8PX 0.00000 0.17227 0.00000 0.00000 0.00000
|
|
59 8PY 0.17227 0.00000 0.00000 0.00000 -0.70702
|
|
60 8PZ 0.00000 0.00000 -2.30166 0.39609 0.00000
|
|
61 9PX 0.00000 0.00532 0.00000 0.00000 0.00000
|
|
62 9PY 0.00532 0.00000 0.00000 0.00000 -1.85420
|
|
63 9PZ 0.00000 0.00000 -3.55234 -0.91371 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00013 -0.00536 0.00000
|
|
65 10D+1 0.00000 0.02005 0.00000 0.00000 0.00000
|
|
66 10D-1 0.02005 0.00000 0.00000 0.00000 0.00770
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.10900 0.04967 0.00000
|
|
70 11D+1 0.00000 0.03657 0.00000 0.00000 0.00000
|
|
71 11D-1 0.03657 0.00000 0.00000 0.00000 0.00102
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.49036 0.06933 0.00000
|
|
75 12D+1 0.00000 0.00765 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00765 0.00000 0.00000 0.00000 -0.29021
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00697 0.00132 0.00000
|
|
80 13F+1 0.00000 0.00806 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00806 0.00000 0.00000 0.00000 0.00502
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.02503 0.02983 0.00000
|
|
87 14F+1 0.00000 0.00106 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00106 0.00000 0.00000 0.00000 -0.02616
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(PIG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.11737 0.12535 0.12535 0.16022 0.20892
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.01399 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.12022 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.04950 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.09959 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.51867 0.00000
|
|
6 6PX 0.14032 0.00000 -0.05910 0.00000 0.00000
|
|
7 6PY 0.00000 -0.05910 0.00000 0.00000 -0.19345
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00852 0.00000
|
|
9 7PX 0.20689 0.00000 -0.02996 0.00000 0.00000
|
|
10 7PY 0.00000 -0.02996 0.00000 0.00000 -0.22295
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.04992 0.00000
|
|
12 8PX 0.70702 0.00000 -0.24618 0.00000 0.00000
|
|
13 8PY 0.00000 -0.24618 0.00000 0.00000 0.69674
|
|
14 8PZ 0.00000 0.00000 0.00000 0.57729 0.00000
|
|
15 9PX 1.85420 0.00000 0.62634 0.00000 0.00000
|
|
16 9PY 0.00000 0.62634 0.00000 0.00000 2.30158
|
|
17 9PZ 0.00000 0.00000 0.00000 1.99924 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00564 0.00000
|
|
19 10D+1 0.00770 0.00000 0.00534 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00534 0.00000 0.00000 -0.00715
|
|
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 -0.01089 0.00000
|
|
24 11D+1 0.00102 0.00000 0.01482 0.00000 0.00000
|
|
25 11D-1 0.00000 0.01482 0.00000 0.00000 -0.07487
|
|
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 -0.51089 0.00000
|
|
29 12D+1 -0.29021 0.00000 -0.02718 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.02718 0.00000 0.00000 -0.78750
|
|
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 -0.00349 0.00000
|
|
34 13F+1 -0.00502 0.00000 -0.00461 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00461 0.00000 0.00000 -0.00279
|
|
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 0.05373 0.00000
|
|
41 14F+1 0.02616 0.00000 0.00602 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00602 0.00000 0.00000 0.07914
|
|
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 2 N 1S 0.00000 0.00000 0.00000 -0.01399 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.12022 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.04950 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 1.09959 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -0.51867 0.00000
|
|
52 6PX -0.14032 0.00000 -0.05910 0.00000 0.00000
|
|
53 6PY 0.00000 -0.05910 0.00000 0.00000 0.19345
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.00852 0.00000
|
|
55 7PX -0.20689 0.00000 -0.02996 0.00000 0.00000
|
|
56 7PY 0.00000 -0.02996 0.00000 0.00000 0.22295
|
|
57 7PZ 0.00000 0.00000 0.00000 0.04992 0.00000
|
|
58 8PX -0.70702 0.00000 -0.24618 0.00000 0.00000
|
|
59 8PY 0.00000 -0.24618 0.00000 0.00000 -0.69674
|
|
60 8PZ 0.00000 0.00000 0.00000 -0.57729 0.00000
|
|
61 9PX -1.85420 0.00000 0.62634 0.00000 0.00000
|
|
62 9PY 0.00000 0.62634 0.00000 0.00000 -2.30158
|
|
63 9PZ 0.00000 0.00000 0.00000 -1.99924 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00564 0.00000
|
|
65 10D+1 0.00770 0.00000 -0.00534 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.00534 0.00000 0.00000 -0.00715
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -0.01089 0.00000
|
|
70 11D+1 0.00102 0.00000 -0.01482 0.00000 0.00000
|
|
71 11D-1 0.00000 -0.01482 0.00000 0.00000 -0.07487
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.51089 0.00000
|
|
75 12D+1 -0.29021 0.00000 0.02718 0.00000 0.00000
|
|
76 12D-1 0.00000 0.02718 0.00000 0.00000 -0.78750
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00349 0.00000
|
|
80 13F+1 0.00502 0.00000 -0.00461 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.00461 0.00000 0.00000 0.00279
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.05373 0.00000
|
|
87 14F+1 -0.02616 0.00000 0.00602 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00602 0.00000 0.00000 -0.07914
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V
|
|
Eigenvalues -- 0.20892 0.28146 0.41340 0.41340 0.47897
|
|
1 1 N 1S 0.00000 0.04198 0.00000 0.00000 0.05257
|
|
2 2S 0.00000 -0.09788 0.00000 0.00000 0.05921
|
|
3 3S 0.00000 -0.05363 0.00000 0.00000 0.02907
|
|
4 4S 0.00000 9.22432 0.00000 0.00000 1.86540
|
|
5 5S 0.00000 24.87102 0.00000 0.00000 -0.78839
|
|
6 6PX -0.19345 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.01260 0.00000 0.00000 0.04841
|
|
9 7PX -0.22295 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.36692 0.00000 0.00000 -0.06442
|
|
12 8PX 0.69674 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.55134 0.00000 0.00000 1.15932
|
|
15 9PX 2.30158 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -5.16819 0.00000 0.00000 1.64685
|
|
18 10D 0 0.00000 0.00495 0.00000 0.00000 -0.02300
|
|
19 10D+1 -0.00715 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 0.02902 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.02902 0.00000
|
|
23 11D 0 0.00000 0.28777 0.00000 0.00000 -0.05416
|
|
24 11D+1 -0.07487 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 -0.05214 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.05214 0.00000
|
|
28 12D 0 0.00000 1.06638 0.00000 0.00000 -1.56728
|
|
29 12D+1 -0.78750 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 0.56372 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.56372 0.00000
|
|
33 13F 0 0.00000 -0.01989 0.00000 0.00000 -0.00080
|
|
34 13F+1 -0.00279 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 -0.00738 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00738 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 -0.04388 0.00000 0.00000 0.11616
|
|
41 14F+1 0.07914 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 0.00401 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00401 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 2 N 1S 0.00000 -0.04198 0.00000 0.00000 0.05257
|
|
48 2S 0.00000 0.09788 0.00000 0.00000 0.05921
|
|
49 3S 0.00000 0.05363 0.00000 0.00000 0.02907
|
|
50 4S 0.00000 -9.22432 0.00000 0.00000 1.86540
|
|
51 5S 0.00000 -24.87102 0.00000 0.00000 -0.78839
|
|
52 6PX 0.19345 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.01260 0.00000 0.00000 -0.04841
|
|
55 7PX 0.22295 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.36692 0.00000 0.00000 0.06442
|
|
58 8PX -0.69674 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -5.55134 0.00000 0.00000 -1.15932
|
|
61 9PX -2.30158 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -5.16819 0.00000 0.00000 -1.64685
|
|
64 10D 0 0.00000 -0.00495 0.00000 0.00000 -0.02300
|
|
65 10D+1 -0.00715 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.02902 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.02902 0.00000
|
|
69 11D 0 0.00000 -0.28777 0.00000 0.00000 -0.05416
|
|
70 11D+1 -0.07487 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -0.05214 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 -0.05214 0.00000
|
|
74 12D 0 0.00000 -1.06638 0.00000 0.00000 -1.56728
|
|
75 12D+1 -0.78750 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.56372 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.56372 0.00000
|
|
79 13F 0 0.00000 -0.01989 0.00000 0.00000 0.00080
|
|
80 13F+1 0.00279 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00738 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.04388 0.00000 0.00000 -0.11616
|
|
87 14F+1 -0.07914 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 -0.00401 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 -0.00401 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.53207 0.56920 0.56920 0.57867 0.57867
|
|
1 1 N 1S 0.00790 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07573 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01636 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 9.84835 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.15408 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.03002 0.13871 0.00000
|
|
7 6PY 0.00000 -0.03002 0.00000 0.00000 0.13871
|
|
8 6PZ 0.07568 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.05368 0.36481 0.00000
|
|
10 7PY 0.00000 -0.05368 0.00000 0.00000 0.36481
|
|
11 7PZ -0.25201 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.71184 5.98989 0.00000
|
|
13 8PY 0.00000 0.71184 0.00000 0.00000 5.98989
|
|
14 8PZ -4.30814 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.25358 2.05835 0.00000
|
|
16 9PY 0.00000 -0.25358 0.00000 0.00000 2.05835
|
|
17 9PZ -0.89943 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.02076 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.03167 0.01415 0.00000
|
|
20 10D-1 0.00000 0.03167 0.00000 0.00000 0.01415
|
|
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 0.17789 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.07184 -0.33763 0.00000
|
|
25 11D-1 0.00000 -0.07184 0.00000 0.00000 -0.33763
|
|
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 1.91169 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 1.09744 -3.51682 0.00000
|
|
30 12D-1 0.00000 1.09744 0.00000 0.00000 -3.51682
|
|
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 0.00212 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.01186 -0.01452 0.00000
|
|
35 13F-1 0.00000 0.01186 0.00000 0.00000 -0.01452
|
|
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 -0.15674 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.13718 0.32945 0.00000
|
|
42 14F-1 0.00000 -0.13718 0.00000 0.00000 0.32945
|
|
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 2 N 1S -0.00790 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.07573 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.01636 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -9.84835 0.00000 0.00000 0.00000 0.00000
|
|
51 5S -4.15408 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.03002 -0.13871 0.00000
|
|
53 6PY 0.00000 -0.03002 0.00000 0.00000 -0.13871
|
|
54 6PZ 0.07568 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 -0.05368 -0.36481 0.00000
|
|
56 7PY 0.00000 -0.05368 0.00000 0.00000 -0.36481
|
|
57 7PZ -0.25201 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.71184 -5.98989 0.00000
|
|
59 8PY 0.00000 0.71184 0.00000 0.00000 -5.98989
|
|
60 8PZ -4.30814 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 -0.25358 -2.05835 0.00000
|
|
62 9PY 0.00000 -0.25358 0.00000 0.00000 -2.05835
|
|
63 9PZ -0.89943 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.02076 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.03167 0.01415 0.00000
|
|
66 10D-1 0.00000 -0.03167 0.00000 0.00000 0.01415
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.17789 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.07184 -0.33763 0.00000
|
|
71 11D-1 0.00000 0.07184 0.00000 0.00000 -0.33763
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.91169 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 -1.09744 -3.51682 0.00000
|
|
76 12D-1 0.00000 -1.09744 0.00000 0.00000 -3.51682
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00212 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.01186 0.01452 0.00000
|
|
81 13F-1 0.00000 0.01186 0.00000 0.00000 0.01452
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.15674 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.13718 -0.32945 0.00000
|
|
88 14F-1 0.00000 -0.13718 0.00000 0.00000 -0.32945
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTU)-- (DLTU)-- (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.58212 0.58212 0.73155 0.73155 0.74424
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07986
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.27820
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02473
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 26.94805
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 23.13948
|
|
6 6PX 0.00000 0.00000 0.00000 -0.14732 0.00000
|
|
7 6PY 0.00000 0.00000 -0.14732 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01333
|
|
9 7PX 0.00000 0.00000 0.00000 -0.56947 0.00000
|
|
10 7PY 0.00000 0.00000 -0.56947 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.87405
|
|
12 8PX 0.00000 0.00000 0.00000 0.75279 0.00000
|
|
13 8PY 0.00000 0.00000 0.75279 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -14.63003
|
|
15 9PX 0.00000 0.00000 0.00000 -0.29861 0.00000
|
|
16 9PY 0.00000 0.00000 -0.29861 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -4.28156
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01179
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00576 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00576 0.00000 0.00000
|
|
21 10D+2 0.01738 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.01738 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.64511
|
|
24 11D+1 0.00000 0.00000 0.00000 0.08718 0.00000
|
|
25 11D-1 0.00000 0.00000 0.08718 0.00000 0.00000
|
|
26 11D+2 -0.02030 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.02030 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 2.63431
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.36681 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.36681 0.00000 0.00000
|
|
31 12D+2 1.57106 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 1.57106 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.04478
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
36 13F+2 0.02502 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.02502 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 -0.09711
|
|
41 14F+1 0.00000 0.00000 0.00000 0.01467 0.00000
|
|
42 14F-1 0.00000 0.00000 0.01467 0.00000 0.00000
|
|
43 14F+2 -0.19990 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.19990 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 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.07986
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.27820
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.02473
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -26.94805
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -23.13948
|
|
52 6PX 0.00000 0.00000 0.00000 -0.14732 0.00000
|
|
53 6PY 0.00000 0.00000 -0.14732 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.01333
|
|
55 7PX 0.00000 0.00000 0.00000 -0.56947 0.00000
|
|
56 7PY 0.00000 0.00000 -0.56947 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.87405
|
|
58 8PX 0.00000 0.00000 0.00000 0.75279 0.00000
|
|
59 8PY 0.00000 0.00000 0.75279 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -14.63003
|
|
61 9PX 0.00000 0.00000 0.00000 -0.29861 0.00000
|
|
62 9PY 0.00000 0.00000 -0.29861 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -4.28156
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.01179
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.00576 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
67 10D+2 -0.01738 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.01738 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.64511
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.08718 0.00000
|
|
71 11D-1 0.00000 0.00000 -0.08718 0.00000 0.00000
|
|
72 11D+2 0.02030 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.02030 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -2.63431
|
|
75 12D+1 0.00000 0.00000 0.00000 0.36681 0.00000
|
|
76 12D-1 0.00000 0.00000 0.36681 0.00000 0.00000
|
|
77 12D+2 -1.57106 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -1.57106 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.04478
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
82 13F+2 0.02502 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.02502 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.09711
|
|
87 14F+1 0.00000 0.00000 0.00000 0.01467 0.00000
|
|
88 14F-1 0.00000 0.00000 0.01467 0.00000 0.00000
|
|
89 14F+2 -0.19990 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.19990 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.75992 1.04955 1.04955 1.08127 1.22041
|
|
1 1 N 1S 0.08029 0.00000 0.00000 0.05664 -0.02005
|
|
2 2S -0.04563 0.00000 0.00000 -0.05899 0.60116
|
|
3 3S 0.08781 0.00000 0.00000 -0.05731 0.12639
|
|
4 4S 2.00262 0.00000 0.00000 2.47434 0.72970
|
|
5 5S -1.01713 0.00000 0.00000 5.55881 -0.41512
|
|
6 6PX 0.00000 -0.20625 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.20625 0.00000 0.00000
|
|
8 6PZ -0.13076 0.00000 0.00000 0.31767 -0.04726
|
|
9 7PX 0.00000 -0.19719 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.19719 0.00000 0.00000
|
|
11 7PZ -0.59916 0.00000 0.00000 0.39641 -0.16835
|
|
12 8PX 0.00000 9.09765 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 9.09765 0.00000 0.00000
|
|
14 8PZ 2.53185 0.00000 0.00000 -2.17333 1.64777
|
|
15 9PX 0.00000 0.70951 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.70951 0.00000 0.00000
|
|
17 9PZ 0.14537 0.00000 0.00000 -0.96971 0.80786
|
|
18 10D 0 0.04510 0.00000 0.00000 0.03324 0.01151
|
|
19 10D+1 0.00000 0.04440 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.04440 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 -0.29840 0.00000 0.00000 0.48012 0.35666
|
|
24 11D+1 0.00000 -0.94643 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.94643 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 -0.95856 0.00000 0.00000 -0.21724 -1.40777
|
|
29 12D+1 0.00000 -3.70434 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.70434 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 0.00831 0.00000 0.00000 -0.04750 0.01027
|
|
34 13F+1 0.00000 0.03997 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.03997 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 0.22297 0.00000 0.00000 0.17304 -0.20381
|
|
41 14F+1 0.00000 0.51356 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.51356 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 2 N 1S 0.08029 0.00000 0.00000 -0.05664 -0.02005
|
|
48 2S -0.04563 0.00000 0.00000 0.05899 0.60116
|
|
49 3S 0.08781 0.00000 0.00000 0.05731 0.12639
|
|
50 4S 2.00262 0.00000 0.00000 -2.47434 0.72970
|
|
51 5S -1.01713 0.00000 0.00000 -5.55881 -0.41512
|
|
52 6PX 0.00000 0.20625 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.20625 0.00000 0.00000
|
|
54 6PZ 0.13076 0.00000 0.00000 0.31767 0.04726
|
|
55 7PX 0.00000 0.19719 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.19719 0.00000 0.00000
|
|
57 7PZ 0.59916 0.00000 0.00000 0.39641 0.16835
|
|
58 8PX 0.00000 -9.09765 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -9.09765 0.00000 0.00000
|
|
60 8PZ -2.53185 0.00000 0.00000 -2.17333 -1.64777
|
|
61 9PX 0.00000 -0.70951 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 -0.70951 0.00000 0.00000
|
|
63 9PZ -0.14537 0.00000 0.00000 -0.96971 -0.80786
|
|
64 10D 0 0.04510 0.00000 0.00000 -0.03324 0.01151
|
|
65 10D+1 0.00000 0.04440 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.04440 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.29840 0.00000 0.00000 -0.48012 0.35666
|
|
70 11D+1 0.00000 -0.94643 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 -0.94643 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.95856 0.00000 0.00000 0.21724 -1.40777
|
|
75 12D+1 0.00000 -3.70434 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 -3.70434 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00831 0.00000 0.00000 -0.04750 -0.01027
|
|
80 13F+1 0.00000 -0.03997 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.03997 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.22297 0.00000 0.00000 0.17304 0.20381
|
|
87 14F+1 0.00000 -0.51356 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.51356 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(DLTG)-- (DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V
|
|
Eigenvalues -- 1.34179 1.34179 1.37178 1.37178 1.47327
|
|
1 1 N 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 -0.06575
|
|
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 0.04109
|
|
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 0.27868
|
|
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 -0.08575
|
|
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 -0.02098
|
|
21 10D+2 0.00503 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00503 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 -0.69228
|
|
26 11D+2 0.65721 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.65721 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 0.83489
|
|
31 12D+2 -0.37361 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.37361 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 0.03898
|
|
36 13F+2 0.01834 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.01834 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.07320 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.07320 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 -0.53751
|
|
43 14F+2 -0.19022 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.19022 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.61791 0.00000
|
|
46 14F-3 0.00000 0.00000 0.61791 0.00000 0.00000
|
|
47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.06575
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.04109
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.27868
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -0.08575
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.02098
|
|
67 10D+2 0.00503 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.69228
|
|
72 11D+2 0.65721 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.65721 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.83489
|
|
77 12D+2 -0.37361 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.37361 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.03898
|
|
82 13F+2 -0.01834 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 -0.01834 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 -0.07320 0.00000
|
|
85 13F-3 0.00000 0.00000 -0.07320 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.53751
|
|
89 14F+2 0.19022 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.19022 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.61791 0.00000
|
|
92 14F-3 0.00000 0.00000 0.61791 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIU)--V (DLTU)-- (DLTU)-- (SGU)--V (SGG)--V
|
|
Eigenvalues -- 1.47327 1.57095 1.57095 1.60274 1.69872
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.10248 -0.01823
|
|
2 2S 0.00000 0.00000 0.00000 -0.47713 -0.26146
|
|
3 3S 0.00000 0.00000 0.00000 -0.25370 -0.15758
|
|
4 4S 0.00000 0.00000 0.00000 38.97839 -0.47086
|
|
5 5S 0.00000 0.00000 0.00000 13.77012 0.25291
|
|
6 6PX -0.06575 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 0.16135 0.01506
|
|
9 7PX 0.04109 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 -2.06785 -0.13868
|
|
12 8PX 0.27868 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 -18.13230 -0.69389
|
|
15 9PX -0.08575 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 -2.47553 -0.54551
|
|
18 10D 0 0.00000 0.00000 0.00000 0.04408 0.00103
|
|
19 10D+1 -0.02098 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 -0.02317 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.02317 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.39027 -0.54485
|
|
24 11D+1 -0.69228 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 -0.27606 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.27606 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 3.39698 0.78387
|
|
29 12D+1 0.83489 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 1.16933 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 1.16933 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.07761 0.07144
|
|
34 13F+1 0.03898 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 0.06895 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.06895 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 -0.71745 -0.63814
|
|
41 14F+1 -0.53751 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 -0.96949 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.96949 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 2 N 1S 0.00000 0.00000 0.00000 -0.10248 -0.01823
|
|
48 2S 0.00000 0.00000 0.00000 0.47713 -0.26146
|
|
49 3S 0.00000 0.00000 0.00000 0.25370 -0.15758
|
|
50 4S 0.00000 0.00000 0.00000 -38.97839 -0.47086
|
|
51 5S 0.00000 0.00000 0.00000 -13.77012 0.25291
|
|
52 6PX -0.06575 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.16135 -0.01506
|
|
55 7PX 0.04109 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -2.06785 0.13868
|
|
58 8PX 0.27868 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 -18.13230 0.69389
|
|
61 9PX -0.08575 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 -2.47553 0.54551
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.04408 0.00103
|
|
65 10D+1 0.02098 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.02317 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.02317 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -1.39027 -0.54485
|
|
70 11D+1 0.69228 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.27606 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.27606 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -3.39698 0.78387
|
|
75 12D+1 -0.83489 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 -1.16933 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 -1.16933 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.07761 -0.07144
|
|
80 13F+1 0.03898 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.06895 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.06895 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.71745 0.63814
|
|
87 14F+1 -0.53751 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.96949 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.96949 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (PHIG)-- (PHIG)-- (PIG)--V
|
|
Eigenvalues -- 1.70289 1.70289 1.71989 1.71989 1.72457
|
|
1 1 N 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 -0.06596
|
|
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 0.61602
|
|
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 4.62219
|
|
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 0.85511
|
|
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 0.03073
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01353 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01353 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 -0.32538
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.51453 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.51453 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 -2.23020
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.13845 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.13845 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 -0.06010
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.07723 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.07723 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.08976 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.08976 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 1.11063
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.72147 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.72147 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 1.01351 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 1.01351 0.00000
|
|
47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.06596
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -0.61602
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -4.62219
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.85511
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03073
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.01353 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.01353 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.32538
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.51453 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.51453 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -2.23020
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 -0.13845 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.13845 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.06010
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.07723 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.07723 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.08976 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.08976 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -1.11063
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.72147 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.72147 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -1.01351 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -1.01351 0.00000
|
|
51 52 53 54 55
|
|
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (DLTU)--
|
|
Eigenvalues -- 1.72457 1.99238 2.15969 2.15969 2.31587
|
|
1 1 N 1S 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.23105 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.37006 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 27.97727 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 9.93411 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.06882 0.00000 0.00000
|
|
7 6PY -0.06596 0.00000 0.00000 -0.06882 0.00000
|
|
8 6PZ 0.00000 -0.17445 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.99889 0.00000 0.00000
|
|
10 7PY 0.61602 0.00000 0.00000 -0.99889 0.00000
|
|
11 7PZ 0.00000 -2.38008 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.17417 0.00000 0.00000
|
|
13 8PY 4.62219 0.00000 0.00000 0.17417 0.00000
|
|
14 8PZ 0.00000 -13.05934 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.01132 0.00000 0.00000
|
|
16 9PY 0.85511 0.00000 0.00000 0.01132 0.00000
|
|
17 9PZ 0.00000 -1.70480 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.06147 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.02893 0.00000 0.00000
|
|
20 10D-1 0.03073 0.00000 0.00000 -0.02893 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.01625
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.55375 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.28185 0.00000 0.00000
|
|
25 11D-1 -0.32538 0.00000 0.00000 -0.28185 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -1.58941
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.42448 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.65869 0.00000 0.00000
|
|
30 12D-1 -2.23020 0.00000 0.00000 -0.65869 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.60903
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.20874 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.07304 0.00000 0.00000
|
|
35 13F-1 -0.06010 0.00000 0.00000 -0.07304 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.06500
|
|
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 0.91225 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 1.39408 0.00000 0.00000
|
|
42 14F-1 1.11063 0.00000 0.00000 1.39408 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 1.63561
|
|
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 2 N 1S 0.00000 0.00408 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.23105 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.37006 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -27.97727 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -9.93411 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.06882 0.00000 0.00000
|
|
53 6PY 0.06596 0.00000 0.00000 -0.06882 0.00000
|
|
54 6PZ 0.00000 -0.17445 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 -0.99889 0.00000 0.00000
|
|
56 7PY -0.61602 0.00000 0.00000 -0.99889 0.00000
|
|
57 7PZ 0.00000 -2.38008 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.17417 0.00000 0.00000
|
|
59 8PY -4.62219 0.00000 0.00000 0.17417 0.00000
|
|
60 8PZ 0.00000 -13.05934 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.01132 0.00000 0.00000
|
|
62 9PY -0.85511 0.00000 0.00000 0.01132 0.00000
|
|
63 9PZ 0.00000 -1.70480 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.06147 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.02893 0.00000 0.00000
|
|
66 10D-1 0.03073 0.00000 0.00000 0.02893 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.01625
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -1.55375 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.28185 0.00000 0.00000
|
|
71 11D-1 -0.32538 0.00000 0.00000 0.28185 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 1.58941
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -1.42448 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.65869 0.00000 0.00000
|
|
76 12D-1 -2.23020 0.00000 0.00000 0.65869 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.60903
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.20874 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.07304 0.00000 0.00000
|
|
81 13F-1 0.06010 0.00000 0.00000 -0.07304 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.06500
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.91225 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 1.39408 0.00000 0.00000
|
|
88 14F-1 -1.11063 0.00000 0.00000 1.39408 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 1.63561
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(DLTU)-- (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 2.31587 2.43475 2.43475 2.76030 2.79140
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.01829 0.01842
|
|
2 2S 0.00000 0.00000 0.00000 1.09997 1.71556
|
|
3 3S 0.00000 0.00000 0.00000 0.72780 1.07205
|
|
4 4S 0.00000 0.00000 0.00000 7.91916 0.61052
|
|
5 5S 0.00000 0.00000 0.00000 4.35545 -0.78979
|
|
6 6PX 0.00000 0.30314 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.30314 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.42277 0.40109
|
|
9 7PX 0.00000 1.51469 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 1.51469 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.75643 -1.03946
|
|
12 8PX 0.00000 8.32495 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 8.32495 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -4.11460 3.89287
|
|
15 9PX 0.00000 0.39021 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.39021 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.79562 0.49384
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.10160 -0.00845
|
|
19 10D+1 0.00000 0.06035 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.06035 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.01625 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.36118 -1.07329
|
|
24 11D+1 0.00000 -3.14194 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -3.14194 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.58941 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.84077 -1.72303
|
|
29 12D+1 0.00000 -2.98000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.98000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.60903 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.14816 0.07101
|
|
34 13F+1 0.00000 0.10220 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.10220 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.06500 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 -1.12233 0.72617
|
|
41 14F+1 0.00000 1.40254 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 1.40254 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 1.63561 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 2 N 1S 0.00000 0.00000 0.00000 0.01829 0.01842
|
|
48 2S 0.00000 0.00000 0.00000 -1.09997 1.71556
|
|
49 3S 0.00000 0.00000 0.00000 -0.72780 1.07205
|
|
50 4S 0.00000 0.00000 0.00000 -7.91916 0.61052
|
|
51 5S 0.00000 0.00000 0.00000 -4.35545 -0.78979
|
|
52 6PX 0.00000 -0.30314 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 -0.30314 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.42277 -0.40109
|
|
55 7PX 0.00000 -1.51469 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 -1.51469 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -0.75643 1.03946
|
|
58 8PX 0.00000 -8.32495 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -8.32495 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 -4.11460 -3.89287
|
|
61 9PX 0.00000 -0.39021 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 -0.39021 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 -0.79562 -0.49384
|
|
64 10D 0 0.00000 0.00000 0.00000 0.10160 -0.00845
|
|
65 10D+1 0.00000 0.06035 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.06035 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.01625 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -1.36118 -1.07329
|
|
70 11D+1 0.00000 -3.14194 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 -3.14194 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 1.58941 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.84077 -1.72303
|
|
75 12D+1 0.00000 -2.98000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 -2.98000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.60903 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.14816 -0.07101
|
|
80 13F+1 0.00000 -0.10220 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.10220 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.06500 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -1.12233 -0.72617
|
|
87 14F+1 0.00000 -1.40254 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 -1.40254 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 1.63561 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 3.28979 3.28979 4.01803 4.28828 4.28828
|
|
1 1 N 1S 0.00000 0.00000 -0.08757 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.57171 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.73720 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.14299 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.13418 0.00000 0.00000
|
|
6 6PX 0.00000 -0.88223 0.00000 0.00000 -0.72513
|
|
7 6PY -0.88223 0.00000 0.00000 -0.72513 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.52903 0.00000 0.00000
|
|
9 7PX 0.00000 1.14509 0.00000 0.00000 1.83121
|
|
10 7PY 1.14509 0.00000 0.00000 1.83121 0.00000
|
|
11 7PZ 0.00000 0.00000 0.46244 0.00000 0.00000
|
|
12 8PX 0.00000 -0.52965 0.00000 0.00000 2.27455
|
|
13 8PY -0.52965 0.00000 0.00000 2.27455 0.00000
|
|
14 8PZ 0.00000 0.00000 0.80746 0.00000 0.00000
|
|
15 9PX 0.00000 0.14229 0.00000 0.00000 0.36015
|
|
16 9PY 0.14229 0.00000 0.00000 0.36015 0.00000
|
|
17 9PZ 0.00000 0.00000 0.13101 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.11895 0.00000 0.00000
|
|
19 10D+1 0.00000 0.04536 0.00000 0.00000 -0.21750
|
|
20 10D-1 0.04536 0.00000 0.00000 -0.21750 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 -0.55796 0.00000 0.00000
|
|
24 11D+1 0.00000 0.04776 0.00000 0.00000 -1.21041
|
|
25 11D-1 0.04776 0.00000 0.00000 -1.21041 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 -0.36406 0.00000 0.00000
|
|
29 12D+1 0.00000 0.08410 0.00000 0.00000 -1.00103
|
|
30 12D-1 0.08410 0.00000 0.00000 -1.00103 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 -0.46759 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.11225 0.00000 0.00000 -0.42164
|
|
35 13F-1 -0.11225 0.00000 0.00000 -0.42164 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 0.60425 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.12065 0.00000 0.00000 0.84915
|
|
42 14F-1 -0.12065 0.00000 0.00000 0.84915 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 2 N 1S 0.00000 0.00000 -0.08757 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.57171 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.73720 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.14299 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.13418 0.00000 0.00000
|
|
52 6PX 0.00000 -0.88223 0.00000 0.00000 0.72513
|
|
53 6PY -0.88223 0.00000 0.00000 0.72513 0.00000
|
|
54 6PZ 0.00000 0.00000 0.52903 0.00000 0.00000
|
|
55 7PX 0.00000 1.14509 0.00000 0.00000 -1.83121
|
|
56 7PY 1.14509 0.00000 0.00000 -1.83121 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.46244 0.00000 0.00000
|
|
58 8PX 0.00000 -0.52965 0.00000 0.00000 -2.27455
|
|
59 8PY -0.52965 0.00000 0.00000 -2.27455 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.80746 0.00000 0.00000
|
|
61 9PX 0.00000 0.14229 0.00000 0.00000 -0.36015
|
|
62 9PY 0.14229 0.00000 0.00000 -0.36015 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.13101 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.11895 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.04536 0.00000 0.00000 -0.21750
|
|
66 10D-1 -0.04536 0.00000 0.00000 -0.21750 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.55796 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.04776 0.00000 0.00000 -1.21041
|
|
71 11D-1 -0.04776 0.00000 0.00000 -1.21041 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.36406 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.08410 0.00000 0.00000 -1.00103
|
|
76 12D-1 -0.08410 0.00000 0.00000 -1.00103 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.46759 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.11225 0.00000 0.00000 0.42164
|
|
81 13F-1 -0.11225 0.00000 0.00000 0.42164 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.60425 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.12065 0.00000 0.00000 -0.84915
|
|
88 14F-1 -0.12065 0.00000 0.00000 -0.84915 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 4.39688 4.39688 4.50090 4.52752 4.52752
|
|
1 1 N 1S 0.00000 0.00000 -0.15355 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.86079 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.85287 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 34.89196 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 8.74255 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.20275
|
|
7 6PY 0.00000 0.00000 0.00000 0.20275 0.00000
|
|
8 6PZ 0.00000 0.00000 0.86715 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.58474
|
|
10 7PY 0.00000 0.00000 0.00000 -0.58474 0.00000
|
|
11 7PZ 0.00000 0.00000 -5.49247 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.15342
|
|
13 8PY 0.00000 0.00000 0.00000 0.15342 0.00000
|
|
14 8PZ 0.00000 0.00000 -15.28015 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00867
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00867 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.54423 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03052 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.61018
|
|
20 10D-1 0.00000 0.00000 0.00000 0.61018 0.00000
|
|
21 10D+2 -0.30494 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.30494 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 2.61116 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.55282
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.55282 0.00000
|
|
26 11D+2 0.19070 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.19070 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 2.46322 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.06991
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.06991 0.00000
|
|
31 12D+2 -0.09788 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.09788 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.19821 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.42740
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.42740 0.00000
|
|
36 13F+2 0.67685 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.67685 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 -0.32637 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.62436
|
|
42 14F-1 0.00000 0.00000 0.00000 0.62436 0.00000
|
|
43 14F+2 -0.34424 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.34424 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 2 N 1S 0.00000 0.00000 0.15355 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.86079 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.85287 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -34.89196 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -8.74255 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.20275
|
|
53 6PY 0.00000 0.00000 0.00000 0.20275 0.00000
|
|
54 6PZ 0.00000 0.00000 0.86715 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -0.58474
|
|
56 7PY 0.00000 0.00000 0.00000 -0.58474 0.00000
|
|
57 7PZ 0.00000 0.00000 -5.49247 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.15342
|
|
59 8PY 0.00000 0.00000 0.00000 0.15342 0.00000
|
|
60 8PZ 0.00000 0.00000 -15.28015 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.00867
|
|
62 9PY 0.00000 0.00000 0.00000 -0.00867 0.00000
|
|
63 9PZ 0.00000 0.00000 -1.54423 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.03052 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.61018
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.61018 0.00000
|
|
67 10D+2 -0.30494 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.30494 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -2.61116 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.55282
|
|
71 11D-1 0.00000 0.00000 0.00000 0.55282 0.00000
|
|
72 11D+2 0.19070 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.19070 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -2.46322 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.06991
|
|
76 12D-1 0.00000 0.00000 0.00000 0.06991 0.00000
|
|
77 12D+2 -0.09788 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.09788 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.19821 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.42740
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.42740 0.00000
|
|
82 13F+2 -0.67685 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 -0.67685 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.32637 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.62436
|
|
88 14F-1 0.00000 0.00000 0.00000 0.62436 0.00000
|
|
89 14F+2 0.34424 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.34424 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(SGG)--V (PHIU)-- (PHIU)-- (PHIG)-- (PHIG)--
|
|
Eigenvalues -- 4.55306 4.66124 4.66124 5.04216 5.04216
|
|
1 1 N 1S 0.13905 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.16986 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.57925 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.03314 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.04659 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 -0.12752 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 0.10473 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 -0.27209 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 0.23665 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.74541 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 0.79344 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 -0.20157 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 0.10262 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 0.80068 0.86280 0.00000
|
|
39 13F-3 0.00000 0.80068 0.00000 0.00000 0.86280
|
|
40 14F 0 -0.14419 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 -0.32275 -0.47489 0.00000
|
|
46 14F-3 0.00000 -0.32275 0.00000 0.00000 -0.47489
|
|
47 2 N 1S 0.13905 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.16986 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.57925 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.03314 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.04659 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.12752 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.10473 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.27209 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.23665 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.74541 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.79344 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.20157 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.10262 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.80068 -0.86280 0.00000
|
|
85 13F-3 0.00000 0.80068 0.00000 0.00000 -0.86280
|
|
86 14F 0 0.14419 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.32275 0.47489 0.00000
|
|
92 14F-3 0.00000 -0.32275 0.00000 0.00000 0.47489
|
|
76 77 78 79 80
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGU)--V
|
|
Eigenvalues -- 5.07639 5.07639 5.15635 5.15635 5.19221
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.05204
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.65035
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.20371
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 7.33658
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.91305
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15371
|
|
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 -1.39777
|
|
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 -3.48405
|
|
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 -0.49603
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.25315
|
|
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 0.79985 0.00000 0.00000 -0.77668 0.00000
|
|
22 10D-2 0.00000 0.79985 -0.77668 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.01812
|
|
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 -0.50707 0.00000 0.00000 0.89697 0.00000
|
|
27 11D-2 0.00000 -0.50707 0.89697 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.23200
|
|
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 0.14735 0.00000 0.00000 -0.26581 0.00000
|
|
32 12D-2 0.00000 0.14735 -0.26581 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.90067
|
|
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 0.30087 0.00000 0.00000 -0.44991 0.00000
|
|
37 13F-2 0.00000 0.30087 -0.44991 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 0.29400
|
|
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 -0.18852 0.00000 0.00000 -0.13849 0.00000
|
|
44 14F-2 0.00000 -0.18852 -0.13849 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 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05204
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.65035
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.20371
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -7.33658
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -2.91305
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15371
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39777
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -3.48405
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.49603
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.25315
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.79985 0.00000 0.00000 0.77668 0.00000
|
|
68 10D-2 0.00000 0.79985 0.77668 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -1.01812
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.50707 0.00000 0.00000 -0.89697 0.00000
|
|
73 11D-2 0.00000 -0.50707 -0.89697 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.23200
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.14735 0.00000 0.00000 0.26581 0.00000
|
|
78 12D-2 0.00000 0.14735 0.26581 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.90067
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 -0.30087 0.00000 0.00000 -0.44991 0.00000
|
|
83 13F-2 0.00000 -0.30087 -0.44991 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.29400
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.18852 0.00000 0.00000 -0.13849 0.00000
|
|
90 14F-2 0.00000 0.18852 -0.13849 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTU)--
|
|
Eigenvalues -- 5.40940 5.40940 5.59148 5.59148 5.74380
|
|
1 1 N 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 -0.69188 0.00000 0.00000 -0.14231 0.00000
|
|
7 6PY 0.00000 -0.69188 -0.14231 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 3.15835 0.00000 0.00000 0.07666 0.00000
|
|
10 7PY 0.00000 3.15835 0.07666 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 4.81013 0.00000 0.00000 0.08616 0.00000
|
|
13 8PY 0.00000 4.81013 0.08616 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.13679 0.00000 0.00000 -0.03006 0.00000
|
|
16 9PY 0.00000 0.13679 -0.03006 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 0.64418 0.00000 0.00000 0.64912 0.00000
|
|
20 10D-1 0.00000 0.64418 0.64912 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 -0.45812
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -3.59202 0.00000 0.00000 -0.40788 0.00000
|
|
25 11D-1 0.00000 -3.59202 -0.40788 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 0.52948
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -1.58337 0.00000 0.00000 0.32023 0.00000
|
|
30 12D-1 0.00000 -1.58337 0.32023 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 0.33886
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.61293 0.00000 0.00000 0.63209 0.00000
|
|
35 13F-1 0.00000 0.61293 0.63209 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 0.91116
|
|
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 1.06837 0.00000 0.00000 -0.31168 0.00000
|
|
42 14F-1 0.00000 1.06837 -0.31168 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 -0.74788
|
|
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 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.69188 0.00000 0.00000 -0.14231 0.00000
|
|
53 6PY 0.00000 0.69188 -0.14231 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX -3.15835 0.00000 0.00000 0.07666 0.00000
|
|
56 7PY 0.00000 -3.15835 0.07666 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX -4.81013 0.00000 0.00000 0.08616 0.00000
|
|
59 8PY 0.00000 -4.81013 0.08616 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX -0.13679 0.00000 0.00000 -0.03006 0.00000
|
|
62 9PY 0.00000 -0.13679 -0.03006 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.64418 0.00000 0.00000 -0.64912 0.00000
|
|
66 10D-1 0.00000 0.64418 -0.64912 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.45812
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 -3.59202 0.00000 0.00000 0.40788 0.00000
|
|
71 11D-1 0.00000 -3.59202 0.40788 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.52948
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 -1.58337 0.00000 0.00000 -0.32023 0.00000
|
|
76 12D-1 0.00000 -1.58337 -0.32023 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.33886
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 -0.61293 0.00000 0.00000 0.63209 0.00000
|
|
81 13F-1 0.00000 -0.61293 0.63209 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.91116
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 -1.06837 0.00000 0.00000 -0.31168 0.00000
|
|
88 14F-1 0.00000 -1.06837 -0.31168 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.74788
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(DLTU)-- (SGG)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 5.74380 6.72923 6.76837 6.87489 6.87489
|
|
1 1 N 1S 0.00000 0.04259 -0.25267 0.00000 0.00000
|
|
2 2S 0.00000 -1.03695 -0.23475 0.00000 0.00000
|
|
3 3S 0.00000 -1.20776 0.44590 0.00000 0.00000
|
|
4 4S 0.00000 0.46806 5.51121 0.00000 0.00000
|
|
5 5S 0.00000 0.14308 0.16446 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.30054 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.30054
|
|
8 6PZ 0.00000 0.95951 -0.15754 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 1.65432 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.65432
|
|
11 7PZ 0.00000 -0.55547 -1.33245 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.30290 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.30290
|
|
14 8PZ 0.00000 -1.38713 -2.07599 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.16137 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.16137
|
|
17 9PZ 0.00000 0.00029 -0.01351 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.41591 1.08699 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.70389 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.70389
|
|
21 10D+2 -0.45812 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 1.42706 -0.00744 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.19006 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.19006
|
|
26 11D+2 0.52948 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 0.41700 0.23406 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.26462 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.26462
|
|
31 12D+2 0.33886 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 -0.82064 -0.72808 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 1.22108 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 1.22108
|
|
36 13F+2 0.91116 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 -0.23069 0.53787 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00598 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00598
|
|
43 14F+2 -0.74788 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 2 N 1S 0.00000 0.04259 0.25267 0.00000 0.00000
|
|
48 2S 0.00000 -1.03695 0.23475 0.00000 0.00000
|
|
49 3S 0.00000 -1.20776 -0.44590 0.00000 0.00000
|
|
50 4S 0.00000 0.46806 -5.51121 0.00000 0.00000
|
|
51 5S 0.00000 0.14308 -0.16446 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.30054 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.30054
|
|
54 6PZ 0.00000 -0.95951 -0.15754 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -1.65432 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -1.65432
|
|
57 7PZ 0.00000 0.55547 -1.33245 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.30290 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.30290
|
|
60 8PZ 0.00000 1.38713 -2.07599 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.16137 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.16137
|
|
63 9PZ 0.00000 -0.00029 -0.01351 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.41591 -1.08699 0.00000 0.00000
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|
65 10D+1 0.00000 0.00000 0.00000 -0.70389 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.70389
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67 10D+2 0.45812 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 1.42706 0.00744 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -1.19006 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -1.19006
|
|
72 11D+2 -0.52948 0.00000 0.00000 0.00000 0.00000
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|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.41700 -0.23406 0.00000 0.00000
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|
75 12D+1 0.00000 0.00000 0.00000 0.26462 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.26462
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|
77 12D+2 -0.33886 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.82064 -0.72808 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -1.22108 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 -1.22108
|
|
82 13F+2 0.91116 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.23069 0.53787 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00598 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00598
|
|
89 14F+2 -0.74788 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
(SGG)--V (SGU)--V
|
|
Eigenvalues -- 10.89186 19.21313
|
|
1 1 N 1S 1.31256 1.72851
|
|
2 2S 5.72755 8.46835
|
|
3 3S -0.84549 -1.72131
|
|
4 4S -0.73985 15.69676
|
|
5 5S -0.79309 5.71587
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ -0.26599 0.51214
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ -0.44220 -7.98579
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 5.42718 -7.34412
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.88059 -1.01151
|
|
18 10D 0 0.38222 0.74966
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -1.90507 3.58349
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 -2.63705 1.00713
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 -0.00529 -0.68888
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000
|
|
40 14F 0 1.15325 -0.69683
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000
|
|
47 2 N 1S 1.31256 -1.72851
|
|
48 2S 5.72755 -8.46835
|
|
49 3S -0.84549 1.72131
|
|
50 4S -0.73985 -15.69676
|
|
51 5S -0.79309 -5.71587
|
|
52 6PX 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000
|
|
54 6PZ 0.26599 0.51214
|
|
55 7PX 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000
|
|
57 7PZ 0.44220 -7.98579
|
|
58 8PX 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000
|
|
60 8PZ -5.42718 -7.34412
|
|
61 9PX 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000
|
|
63 9PZ -0.88059 -1.01151
|
|
64 10D 0 0.38222 -0.74966
|
|
65 10D+1 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000
|
|
69 11D 0 -1.90507 -3.58349
|
|
70 11D+1 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000
|
|
74 12D 0 -2.63705 -1.00713
|
|
75 12D+1 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000
|
|
79 13F 0 0.00529 -0.68888
|
|
80 13F+1 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000
|
|
86 14F 0 -1.15325 -0.69683
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00153
|
|
2 2S -0.11962 0.27868
|
|
3 3S 0.01157 0.07378 0.02151
|
|
4 4S -0.07766 0.24385 0.06630 0.29171
|
|
5 5S -0.00301 0.01531 0.00427 0.02383 0.00226
|
|
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 -0.01122 0.03364 0.00924 0.10346 0.01244
|
|
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 -0.01346 0.04494 0.01236 0.12306 0.01450
|
|
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 -0.01285 0.01888 0.00463 0.02995 0.00342
|
|
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 -0.00196 0.00308 0.00077 0.00012 -0.00017
|
|
18 10D 0 -0.00099 0.00353 0.00094 -0.00369 -0.00077
|
|
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 -0.00143 0.00328 0.00085 -0.00188 -0.00049
|
|
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 0.00162 -0.00038 0.00001 0.00533 0.00070
|
|
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 0.00079 -0.00228 -0.00061 0.00001 0.00016
|
|
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 -0.00033 0.00108 0.00029 -0.00021 -0.00011
|
|
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 2 N 1S 0.00661 -0.00938 -0.00158 0.02377 0.00202
|
|
48 2S -0.00938 0.00801 0.00040 -0.10333 -0.01246
|
|
49 3S -0.00158 0.00040 -0.00033 -0.02963 -0.00354
|
|
50 4S 0.02377 -0.10333 -0.02963 -0.15531 -0.01206
|
|
51 5S 0.00202 -0.01246 -0.00354 -0.01206 -0.00063
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.02311 0.05360 0.01446 0.00850 -0.00348
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.02592 0.05688 0.01534 0.00762 -0.00404
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00229 -0.02253 -0.00617 -0.03513 -0.00388
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00137 -0.00404 -0.00107 -0.00139 0.00006
|
|
64 10D 0 -0.00279 0.00583 0.00152 -0.00077 -0.00054
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00296 0.00422 0.00105 -0.00072 -0.00040
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00344 -0.01024 -0.00276 -0.00740 -0.00032
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00118 0.00150 0.00036 -0.00104 -0.00025
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00024 -0.00087 -0.00023 0.00047 0.00013
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.05344
|
|
7 6PY 0.00000 0.05344
|
|
8 6PZ 0.00000 0.00000 0.09607
|
|
9 7PX 0.07074 0.00000 0.00000 0.09365
|
|
10 7PY 0.00000 0.07074 0.00000 0.00000 0.09365
|
|
11 7PZ 0.00000 0.00000 0.11096 0.00000 0.00000
|
|
12 8PX 0.03982 0.00000 0.00000 0.05272 0.00000
|
|
13 8PY 0.00000 0.03982 0.00000 0.00000 0.05272
|
|
14 8PZ 0.00000 0.00000 0.03271 0.00000 0.00000
|
|
15 9PX 0.00123 0.00000 0.00000 0.00163 0.00000
|
|
16 9PY 0.00000 0.00123 0.00000 0.00000 0.00163
|
|
17 9PZ 0.00000 0.00000 -0.00194 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00773 0.00000 0.00000
|
|
19 10D+1 -0.00463 0.00000 0.00000 -0.00614 0.00000
|
|
20 10D-1 0.00000 -0.00463 0.00000 0.00000 -0.00614
|
|
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 -0.00528 0.00000 0.00000
|
|
24 11D+1 -0.00845 0.00000 0.00000 -0.01119 0.00000
|
|
25 11D-1 0.00000 -0.00845 0.00000 0.00000 -0.01119
|
|
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 0.00439 0.00000 0.00000
|
|
29 12D+1 -0.00177 0.00000 0.00000 -0.00234 0.00000
|
|
30 12D-1 0.00000 -0.00177 0.00000 0.00000 -0.00234
|
|
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 0.00226 0.00000 0.00000
|
|
34 13F+1 0.00186 0.00000 0.00000 0.00247 0.00000
|
|
35 13F-1 0.00000 0.00186 0.00000 0.00000 0.00247
|
|
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 -0.00131 0.00000 0.00000
|
|
41 14F+1 0.00025 0.00000 0.00000 0.00033 0.00000
|
|
42 14F-1 0.00000 0.00025 0.00000 0.00000 0.00033
|
|
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 2 N 1S 0.00000 0.00000 0.02311 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.05360 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01446 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00850 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
52 6PX 0.05344 0.00000 0.00000 0.07074 0.00000
|
|
53 6PY 0.00000 0.05344 0.00000 0.00000 0.07074
|
|
54 6PZ 0.00000 0.00000 -0.06794 0.00000 0.00000
|
|
55 7PX 0.07074 0.00000 0.00000 0.09365 0.00000
|
|
56 7PY 0.00000 0.07074 0.00000 0.00000 0.09365
|
|
57 7PZ 0.00000 0.00000 -0.07814 0.00000 0.00000
|
|
58 8PX 0.03982 0.00000 0.00000 0.05272 0.00000
|
|
59 8PY 0.00000 0.03982 0.00000 0.00000 0.05272
|
|
60 8PZ 0.00000 0.00000 -0.03391 0.00000 0.00000
|
|
61 9PX 0.00123 0.00000 0.00000 0.00163 0.00000
|
|
62 9PY 0.00000 0.00123 0.00000 0.00000 0.00163
|
|
63 9PZ 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00699 0.00000 0.00000
|
|
65 10D+1 0.00463 0.00000 0.00000 0.00614 0.00000
|
|
66 10D-1 0.00000 0.00463 0.00000 0.00000 0.00614
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00498 0.00000 0.00000
|
|
70 11D+1 0.00845 0.00000 0.00000 0.01119 0.00000
|
|
71 11D-1 0.00000 0.00845 0.00000 0.00000 0.01119
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
75 12D+1 0.00177 0.00000 0.00000 0.00234 0.00000
|
|
76 12D-1 0.00000 0.00177 0.00000 0.00000 0.00234
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00251 0.00000 0.00000
|
|
80 13F+1 0.00186 0.00000 0.00000 0.00247 0.00000
|
|
81 13F-1 0.00000 0.00186 0.00000 0.00000 0.00247
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
87 14F+1 0.00025 0.00000 0.00000 0.00033 0.00000
|
|
88 14F-1 0.00000 0.00025 0.00000 0.00000 0.00033
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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75 12D+1 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
76 12D-1 0.00234 0.00000 0.00000 0.00132 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00254 0.00000 0.00000 0.00070
|
|
80 13F+1 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
81 13F-1 0.00247 0.00000 0.00000 0.00139 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00148 0.00000 0.00000 -0.00040
|
|
87 14F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
88 14F-1 0.00033 0.00000 0.00000 0.00018 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00003
|
|
62 9PY 0.00000 0.00003
|
|
63 9PZ 0.00000 0.00000 0.00012
|
|
64 10D 0 0.00000 0.00000 -0.00025 0.00077
|
|
65 10D+1 0.00011 0.00000 0.00000 0.00000 0.00040
|
|
66 10D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00019 0.00055 0.00000
|
|
70 11D+1 0.00019 0.00000 0.00000 0.00000 0.00073
|
|
71 11D-1 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00020 -0.00042 0.00000
|
|
75 12D+1 0.00004 0.00000 0.00000 0.00000 0.00015
|
|
76 12D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00009 0.00025 0.00000
|
|
80 13F+1 0.00004 0.00000 0.00000 0.00000 0.00016
|
|
81 13F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00005 -0.00014 0.00000
|
|
87 14F+1 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00040
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00039
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00134
|
|
71 11D-1 0.00073 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
76 12D-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
81 13F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00134
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00045
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
76 12D-1 0.00028 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00006
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00009
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00006
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00003
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.00153
|
|
2 2S -0.11962 0.27868
|
|
3 3S 0.01157 0.07378 0.02151
|
|
4 4S -0.07766 0.24385 0.06630 0.29171
|
|
5 5S -0.00301 0.01531 0.00427 0.02383 0.00226
|
|
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 -0.01122 0.03364 0.00924 0.10346 0.01244
|
|
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 -0.01346 0.04494 0.01236 0.12306 0.01450
|
|
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 -0.01285 0.01888 0.00463 0.02995 0.00342
|
|
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 -0.00196 0.00308 0.00077 0.00012 -0.00017
|
|
18 10D 0 -0.00099 0.00353 0.00094 -0.00369 -0.00077
|
|
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 -0.00143 0.00328 0.00085 -0.00188 -0.00049
|
|
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 0.00162 -0.00038 0.00001 0.00533 0.00070
|
|
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 0.00079 -0.00228 -0.00061 0.00001 0.00016
|
|
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 -0.00033 0.00108 0.00029 -0.00021 -0.00011
|
|
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 2 N 1S 0.00661 -0.00938 -0.00158 0.02377 0.00202
|
|
48 2S -0.00938 0.00801 0.00040 -0.10333 -0.01246
|
|
49 3S -0.00158 0.00040 -0.00033 -0.02963 -0.00354
|
|
50 4S 0.02377 -0.10333 -0.02963 -0.15531 -0.01206
|
|
51 5S 0.00202 -0.01246 -0.00354 -0.01206 -0.00063
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.02311 0.05360 0.01446 0.00850 -0.00348
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.02592 0.05688 0.01534 0.00762 -0.00404
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00229 -0.02253 -0.00617 -0.03513 -0.00388
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00137 -0.00404 -0.00107 -0.00139 0.00006
|
|
64 10D 0 -0.00279 0.00583 0.00152 -0.00077 -0.00054
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00296 0.00422 0.00105 -0.00072 -0.00040
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00344 -0.01024 -0.00276 -0.00740 -0.00032
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00118 0.00150 0.00036 -0.00104 -0.00025
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00024 -0.00087 -0.00023 0.00047 0.00013
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.05344
|
|
7 6PY 0.00000 0.05344
|
|
8 6PZ 0.00000 0.00000 0.09607
|
|
9 7PX 0.07074 0.00000 0.00000 0.09365
|
|
10 7PY 0.00000 0.07074 0.00000 0.00000 0.09365
|
|
11 7PZ 0.00000 0.00000 0.11096 0.00000 0.00000
|
|
12 8PX 0.03982 0.00000 0.00000 0.05272 0.00000
|
|
13 8PY 0.00000 0.03982 0.00000 0.00000 0.05272
|
|
14 8PZ 0.00000 0.00000 0.03271 0.00000 0.00000
|
|
15 9PX 0.00123 0.00000 0.00000 0.00163 0.00000
|
|
16 9PY 0.00000 0.00123 0.00000 0.00000 0.00163
|
|
17 9PZ 0.00000 0.00000 -0.00194 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00773 0.00000 0.00000
|
|
19 10D+1 -0.00463 0.00000 0.00000 -0.00614 0.00000
|
|
20 10D-1 0.00000 -0.00463 0.00000 0.00000 -0.00614
|
|
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 -0.00528 0.00000 0.00000
|
|
24 11D+1 -0.00845 0.00000 0.00000 -0.01119 0.00000
|
|
25 11D-1 0.00000 -0.00845 0.00000 0.00000 -0.01119
|
|
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 0.00439 0.00000 0.00000
|
|
29 12D+1 -0.00177 0.00000 0.00000 -0.00234 0.00000
|
|
30 12D-1 0.00000 -0.00177 0.00000 0.00000 -0.00234
|
|
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 0.00226 0.00000 0.00000
|
|
34 13F+1 0.00186 0.00000 0.00000 0.00247 0.00000
|
|
35 13F-1 0.00000 0.00186 0.00000 0.00000 0.00247
|
|
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 -0.00131 0.00000 0.00000
|
|
41 14F+1 0.00025 0.00000 0.00000 0.00033 0.00000
|
|
42 14F-1 0.00000 0.00025 0.00000 0.00000 0.00033
|
|
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 2 N 1S 0.00000 0.00000 0.02311 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.05360 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01446 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00850 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
52 6PX 0.05344 0.00000 0.00000 0.07074 0.00000
|
|
53 6PY 0.00000 0.05344 0.00000 0.00000 0.07074
|
|
54 6PZ 0.00000 0.00000 -0.06794 0.00000 0.00000
|
|
55 7PX 0.07074 0.00000 0.00000 0.09365 0.00000
|
|
56 7PY 0.00000 0.07074 0.00000 0.00000 0.09365
|
|
57 7PZ 0.00000 0.00000 -0.07814 0.00000 0.00000
|
|
58 8PX 0.03982 0.00000 0.00000 0.05272 0.00000
|
|
59 8PY 0.00000 0.03982 0.00000 0.00000 0.05272
|
|
60 8PZ 0.00000 0.00000 -0.03391 0.00000 0.00000
|
|
61 9PX 0.00123 0.00000 0.00000 0.00163 0.00000
|
|
62 9PY 0.00000 0.00123 0.00000 0.00000 0.00163
|
|
63 9PZ 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00699 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00011 0.00000 0.00000 -0.00131 0.00000
|
|
87 14F+1 0.00000 0.00025 0.00000 0.00000 0.00033
|
|
88 14F-1 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.09365
|
|
57 7PZ 0.00000 0.12838
|
|
58 8PX 0.00000 0.00000 0.02968
|
|
59 8PY 0.05272 0.00000 0.00000 0.02968
|
|
60 8PZ 0.00000 0.03867 0.00000 0.00000 0.01795
|
|
61 9PX 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
62 9PY 0.00163 0.00000 0.00000 0.00092 0.00000
|
|
63 9PZ 0.00000 -0.00211 0.00000 0.00000 -0.00013
|
|
64 10D 0 0.00000 0.00877 0.00000 0.00000 0.00232
|
|
65 10D+1 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
66 10D-1 0.00614 0.00000 0.00000 0.00345 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00597 0.00000 0.00000 0.00154
|
|
70 11D+1 0.00000 0.00000 0.00630 0.00000 0.00000
|
|
71 11D-1 0.01119 0.00000 0.00000 0.00630 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.00489 0.00000 0.00000 -0.00019
|
|
75 12D+1 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
76 12D-1 0.00234 0.00000 0.00000 0.00132 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00254 0.00000 0.00000 0.00070
|
|
80 13F+1 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
81 13F-1 0.00247 0.00000 0.00000 0.00139 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.00148 0.00000 0.00000 -0.00040
|
|
87 14F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
88 14F-1 0.00033 0.00000 0.00000 0.00018 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00003
|
|
62 9PY 0.00000 0.00003
|
|
63 9PZ 0.00000 0.00000 0.00012
|
|
64 10D 0 0.00000 0.00000 -0.00025 0.00077
|
|
65 10D+1 0.00011 0.00000 0.00000 0.00000 0.00040
|
|
66 10D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00019 0.00055 0.00000
|
|
70 11D+1 0.00019 0.00000 0.00000 0.00000 0.00073
|
|
71 11D-1 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00020 -0.00042 0.00000
|
|
75 12D+1 0.00004 0.00000 0.00000 0.00000 0.00015
|
|
76 12D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00009 0.00025 0.00000
|
|
80 13F+1 0.00004 0.00000 0.00000 0.00000 0.00016
|
|
81 13F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00005 -0.00014 0.00000
|
|
87 14F+1 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00040
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00039
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00134
|
|
71 11D-1 0.00073 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
76 12D-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
81 13F-1 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00134
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00045
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
76 12D-1 0.00028 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00006
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00009
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
81 13F-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00006
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00003
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.00306
|
|
2 2S -0.02455 0.55737
|
|
3 3S 0.01213 0.11191 0.04302
|
|
4 4S -0.02289 0.40566 0.07001 0.58341
|
|
5 5S -0.00039 0.01474 0.00220 0.03793 0.00452
|
|
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 2 N 1S 0.00000 -0.00078 -0.00002 0.00331 0.00020
|
|
48 2S -0.00078 0.00567 0.00015 -0.09800 -0.00960
|
|
49 3S -0.00002 0.00015 -0.00004 -0.01590 -0.00143
|
|
50 4S 0.00331 -0.09800 -0.01590 -0.21131 -0.01590
|
|
51 5S 0.00020 -0.00960 -0.00143 -0.01590 -0.00112
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00026 0.01716 0.00229 0.00166 -0.00017
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00517 0.05371 0.01092 0.00510 -0.00084
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00054 -0.02723 -0.00504 -0.04223 -0.00224
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00012 -0.00244 -0.00036 -0.00127 0.00006
|
|
64 10D 0 -0.00011 0.00158 0.00042 -0.00006 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00104 0.00353 0.00100 -0.00025 -0.00002
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00068 -0.00850 -0.00178 -0.00457 -0.00005
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00026 0.00033 0.00019 -0.00004 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00009 -0.00049 -0.00020 0.00007 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.10687
|
|
7 6PY 0.00000 0.10687
|
|
8 6PZ 0.00000 0.00000 0.19213
|
|
9 7PX 0.08623 0.00000 0.00000 0.18730
|
|
10 7PY 0.00000 0.08623 0.00000 0.00000 0.18730
|
|
11 7PZ 0.00000 0.00000 0.13525 0.00000 0.00000
|
|
12 8PX 0.01730 0.00000 0.00000 0.07036 0.00000
|
|
13 8PY 0.00000 0.01730 0.00000 0.00000 0.07036
|
|
14 8PZ 0.00000 0.00000 0.01421 0.00000 0.00000
|
|
15 9PX 0.00013 0.00000 0.00000 0.00072 0.00000
|
|
16 9PY 0.00000 0.00013 0.00000 0.00000 0.00072
|
|
17 9PZ 0.00000 0.00000 -0.00021 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
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 7PY 0.18730
|
|
57 7PZ 0.00000 0.25676
|
|
58 8PX 0.00000 0.00000 0.05935
|
|
59 8PY 0.07036 0.00000 0.00000 0.05935
|
|
60 8PZ 0.00000 0.05162 0.00000 0.00000 0.03589
|
|
61 9PX 0.00000 0.00000 0.00115 0.00000 0.00000
|
|
62 9PY 0.00072 0.00000 0.00000 0.00115 0.00000
|
|
63 9PZ 0.00000 -0.00093 0.00000 0.00000 -0.00016
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 9PX 0.00006
|
|
62 9PY 0.00000 0.00006
|
|
63 9PZ 0.00000 0.00000 0.00024
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00154
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00076
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10D-1 0.00080
|
|
67 10D+2 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00078
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00267
|
|
71 11D-1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
76 12D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11D-1 0.00267
|
|
72 11D+2 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00090
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
76 12D-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00012
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00018
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00013
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00005
|
|
87 14F+1 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96467 0.98233 0.98233 0.00000
|
|
2 2S 1.00023 0.50011 0.50011 0.00000
|
|
3 3S 0.22946 0.11473 0.11473 0.00000
|
|
4 4S 0.69475 0.34738 0.34738 0.00000
|
|
5 5S 0.02788 0.01394 0.01394 0.00000
|
|
6 6PX 0.24088 0.12044 0.12044 0.00000
|
|
7 6PY 0.24088 0.12044 0.12044 0.00000
|
|
8 6PZ 0.42582 0.21291 0.21291 0.00000
|
|
9 7PX 0.47236 0.23618 0.23618 0.00000
|
|
10 7PY 0.47236 0.23618 0.23618 0.00000
|
|
11 7PZ 0.63142 0.31571 0.31571 0.00000
|
|
12 8PX 0.24513 0.12257 0.12257 0.00000
|
|
13 8PY 0.24513 0.12257 0.12257 0.00000
|
|
14 8PZ 0.02574 0.01287 0.01287 0.00000
|
|
15 9PX 0.00383 0.00191 0.00191 0.00000
|
|
16 9PY 0.00383 0.00191 0.00191 0.00000
|
|
17 9PZ -0.00458 -0.00229 -0.00229 0.00000
|
|
18 10D 0 0.00908 0.00454 0.00454 0.00000
|
|
19 10D+1 0.00514 0.00257 0.00257 0.00000
|
|
20 10D-1 0.00514 0.00257 0.00257 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 0.00596 0.00298 0.00298 0.00000
|
|
24 11D+1 0.02487 0.01244 0.01244 0.00000
|
|
25 11D-1 0.02487 0.01244 0.01244 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 -0.01267 -0.00634 -0.00634 0.00000
|
|
29 12D+1 0.00477 0.00239 0.00239 0.00000
|
|
30 12D-1 0.00477 0.00239 0.00239 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 0.00175 0.00087 0.00087 0.00000
|
|
34 13F+1 0.00242 0.00121 0.00121 0.00000
|
|
35 13F-1 0.00242 0.00121 0.00121 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 0.00059 0.00029 0.00029 0.00000
|
|
42 14F-1 0.00059 0.00029 0.00029 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 2 N 1S 1.96467 0.98233 0.98233 0.00000
|
|
48 2S 1.00023 0.50011 0.50011 0.00000
|
|
49 3S 0.22946 0.11473 0.11473 0.00000
|
|
50 4S 0.69475 0.34738 0.34738 0.00000
|
|
51 5S 0.02788 0.01394 0.01394 0.00000
|
|
52 6PX 0.24088 0.12044 0.12044 0.00000
|
|
53 6PY 0.24088 0.12044 0.12044 0.00000
|
|
54 6PZ 0.42582 0.21291 0.21291 0.00000
|
|
55 7PX 0.47236 0.23618 0.23618 0.00000
|
|
56 7PY 0.47236 0.23618 0.23618 0.00000
|
|
57 7PZ 0.63142 0.31571 0.31571 0.00000
|
|
58 8PX 0.24513 0.12257 0.12257 0.00000
|
|
59 8PY 0.24513 0.12257 0.12257 0.00000
|
|
60 8PZ 0.02574 0.01287 0.01287 0.00000
|
|
61 9PX 0.00383 0.00191 0.00191 0.00000
|
|
62 9PY 0.00383 0.00191 0.00191 0.00000
|
|
63 9PZ -0.00458 -0.00229 -0.00229 0.00000
|
|
64 10D 0 0.00908 0.00454 0.00454 0.00000
|
|
65 10D+1 0.00514 0.00257 0.00257 0.00000
|
|
66 10D-1 0.00514 0.00257 0.00257 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00596 0.00298 0.00298 0.00000
|
|
70 11D+1 0.02487 0.01244 0.01244 0.00000
|
|
71 11D-1 0.02487 0.01244 0.01244 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.01267 -0.00634 -0.00634 0.00000
|
|
75 12D+1 0.00477 0.00239 0.00239 0.00000
|
|
76 12D-1 0.00477 0.00239 0.00239 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00175 0.00087 0.00087 0.00000
|
|
80 13F+1 0.00242 0.00121 0.00121 0.00000
|
|
81 13F-1 0.00242 0.00121 0.00121 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00050 0.00025 0.00025 0.00000
|
|
87 14F+1 0.00059 0.00029 0.00029 0.00000
|
|
88 14F-1 0.00059 0.00029 0.00029 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.715746 0.284254
|
|
2 N 0.284254 6.715746
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 39.2206
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.4047 YY= -10.4047 ZZ= -11.6468
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4140 YY= 0.4140 ZZ= -0.8281
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.1451 YYYY= -9.1451 ZZZZ= -31.4922 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.0484 XXZZ= -6.2989 YYZZ= -6.2989
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.359835887100D+01 E-N=-3.029291606979D+02 KE= 1.087292983231D+02
|
|
Symmetry AG KE= 5.337196649800D+01
|
|
Symmetry B1G KE= 5.354434366248D-34
|
|
Symmetry B2G KE= 7.223577339988D-21
|
|
Symmetry B3G KE=-5.372211307884D-20
|
|
Symmetry AU KE= 2.641955908377D-32
|
|
Symmetry B1U KE= 4.887645538290D+01
|
|
Symmetry B2U KE= 3.240438221098D+00
|
|
Symmetry B3U KE= 3.240438221098D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -15.685959 22.111072
|
|
2 (SGU)--O -15.682442 22.141114
|
|
3 (SGG)--O -1.471719 2.551252
|
|
4 (SGU)--O -0.780125 2.297114
|
|
5 (SGG)--O -0.634533 2.023659
|
|
6 (PIU)--O -0.614064 1.620219
|
|
7 (PIU)--O -0.614064 1.620219
|
|
8 (SGU)--V 0.082760 0.116613
|
|
9 (SGG)--V 0.117019 0.265898
|
|
10 (PIG)--V 0.117367 0.711797
|
|
11 (PIG)--V 0.117367 0.711797
|
|
12 (PIU)--V 0.125352 0.205720
|
|
13 (PIU)--V 0.125352 0.205720
|
|
14 (SGG)--V 0.160224 0.218853
|
|
15 (PIG)--V 0.208924 1.200716
|
|
16 (PIG)--V 0.208924 1.200716
|
|
17 (SGU)--V 0.281459 0.462911
|
|
18 (DLTG)--V 0.413399 0.494665
|
|
19 (DLTG)--V 0.413399 0.494665
|
|
20 (SGG)--V 0.478974 0.705695
|
|
21 (SGU)--V 0.532072 0.662761
|
|
22 (PIU)--V 0.569200 0.646614
|
|
23 (PIU)--V 0.569200 0.646614
|
|
24 (PIG)--V 0.578665 1.049315
|
|
25 (PIG)--V 0.578665 1.049315
|
|
26 (DLTU)--V 0.582121 0.611138
|
|
27 (DLTU)--V 0.582121 0.611138
|
|
28 (PIU)--V 0.731553 1.419316
|
|
29 (PIU)--V 0.731553 1.419316
|
|
30 (SGU)--V 0.744239 1.473472
|
|
31 (SGG)--V 0.759918 1.573582
|
|
32 (PIG)--V 1.049549 1.798290
|
|
33 (PIG)--V 1.049549 1.798290
|
|
34 (SGU)--V 1.081266 3.273394
|
|
35 (SGG)--V 1.220411 1.946056
|
|
36 (DLTG)--V 1.341794 1.805286
|
|
37 (DLTG)--V 1.341794 1.805286
|
|
38 (PHIU)--V 1.371781 1.491669
|
|
39 (PHIU)--V 1.371781 1.491669
|
|
40 (PIU)--V 1.473274 1.978745
|
|
41 (PIU)--V 1.473274 1.978745
|
|
42 (DLTU)--V 1.570947 1.823988
|
|
43 (DLTU)--V 1.570947 1.823988
|
|
44 (SGU)--V 1.602742 2.936191
|
|
45 (SGG)--V 1.698724 1.953435
|
|
46 (DLTG)--V 1.702889 1.836970
|
|
47 (DLTG)--V 1.702889 1.836970
|
|
48 (PHIG)--V 1.719889 1.811919
|
|
49 (PHIG)--V 1.719889 1.811919
|
|
50 (PIG)--V 1.724572 1.888357
|
|
51 (PIG)--V 1.724572 1.888357
|
|
52 (SGU)--V 1.992379 2.768590
|
|
53 (PIU)--V 2.159687 2.543198
|
|
54 (PIU)--V 2.159687 2.543198
|
|
55 (DLTU)--V 2.315869 2.619429
|
|
56 (DLTU)--V 2.315869 2.619429
|
|
57 (PIG)--V 2.434749 3.716281
|
|
58 (PIG)--V 2.434749 3.716281
|
|
59 (SGU)--V 2.760297 5.011574
|
|
60 (SGG)--V 2.791403 5.175114
|
|
61 (PIU)--V 3.289791 7.234186
|
|
62 (PIU)--V 3.289791 7.234186
|
|
63 (SGG)--V 4.018034 6.611659
|
|
64 (PIG)--V 4.288280 6.907393
|
|
65 (PIG)--V 4.288280 6.907393
|
|
66 (DLTG)--V 4.396875 5.379505
|
|
67 (DLTG)--V 4.396875 5.379505
|
|
68 (SGU)--V 4.500899 8.926158
|
|
69 (PIU)--V 4.527525 6.155028
|
|
70 (PIU)--V 4.527525 6.155028
|
|
71 (SGG)--V 4.553059 6.897664
|
|
72 (PHIU)--V 4.661240 5.430277
|
|
73 (PHIU)--V 4.661240 5.430277
|
|
74 (PHIG)--V 5.042165 5.825654
|
|
75 (PHIG)--V 5.042165 5.825654
|
|
76 (DLTG)--V 5.076391 6.778405
|
|
77 (DLTG)--V 5.076391 6.778405
|
|
78 (DLTU)--V 5.156351 6.712868
|
|
79 (DLTU)--V 5.156351 6.712868
|
|
80 (SGU)--V 5.192211 6.271057
|
|
81 (PIG)--V 5.409405 7.808620
|
|
82 (PIG)--V 5.409405 7.808620
|
|
83 (PIU)--V 5.591477 6.925814
|
|
84 (PIU)--V 5.591477 6.925814
|
|
85 (DLTU)--V 5.743803 6.857365
|
|
86 (DLTU)--V 5.743803 6.857365
|
|
87 (SGG)--V 6.729231 10.577979
|
|
88 (SGU)--V 6.768368 10.388240
|
|
89 (PIG)--V 6.874892 8.472051
|
|
90 (PIG)--V 6.874892 8.472051
|
|
91 (SGG)--V 10.891856 28.779783
|
|
92 (SGU)--V 19.213132 45.407398
|
|
Total kinetic energy from orbitals= 1.087292983231D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 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 N(14) 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 N(14) 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 Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 6.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N2\LOOS\05-Apr-2019\0
|
|
\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\
|
|
Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9844775\MP2=-109.3642483\
|
|
MP3=-109.3558507\PUHF=-108.9844775\PMP2-0=-109.3642483\MP4SDQ=-109.363
|
|
7777\CCSD=-109.361565\CCSD(T)=-109.3807749\RMSD=1.771e-09\PG=D*H [C*(N
|
|
1.N1)]\\@
|
|
|
|
|
|
The most important thing in communication is to hear what isn't being said.
|
|
-- Peter F. Drucker
|
|
Job cpu time: 0 days 3 hours 35 minutes 26.4 seconds.
|
|
File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:00:17 2019.
|