3755 lines
242 KiB
Plaintext
3755 lines
242 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH3.inp
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Output=CH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189644.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189645.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=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 Tue Mar 26 17:10:30 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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H 1 CH
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H 1 CH 2 120.
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H 1 CH 2 120. 3 180. 0
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Variables:
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CH 1.08131
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 12 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.081308
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3 1 0 0.936440 0.000000 -0.540654
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4 1 0 -0.936440 0.000000 -0.540654
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 H 1.081308 0.000000
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3 H 1.081308 1.872881 0.000000
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4 H 1.081308 1.872881 1.872881 0.000000
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Stoichiometry CH3(2)
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Framework group D3H[O(C),3C2(H)]
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Deg. of freedom 1
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Full point group D3H NOp 12
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Largest Abelian subgroup C2V NOp 4
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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 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 1.081308 0.000000
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3 1 0 0.936440 -0.540654 0.000000
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4 1 0 -0.936440 -0.540654 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
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Leave Link 202 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 2.043376419935 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 2.043376419935 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 2.043376419935 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 2.043376419935 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 2.043376419935 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 2.043376419935 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 1.769615889158 -1.021688209968 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 1.769615889158 -1.021688209968 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 1.769615889158 -1.021688209968 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 1.769615889158 -1.021688209968 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 1.769615889158 -1.021688209968 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 1.769615889158 -1.021688209968 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 23 S 3 bf 59 - 59 -1.769615889158 -1.021688209968 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 24 S 1 bf 60 - 60 -1.769615889158 -1.021688209968 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 25 S 1 bf 61 - 61 -1.769615889158 -1.021688209968 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 26 P 1 bf 62 - 64 -1.769615889158 -1.021688209968 0.000000000000
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 65 - 67 -1.769615889158 -1.021688209968 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 28 D 1 bf 68 - 72 -1.769615889158 -1.021688209968 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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There are 35 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 8 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 22 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 15 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 8 symmetry adapted basis functions of A2 symmetry.
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There are 20 symmetry adapted basis functions of B1 symmetry.
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There are 14 symmetry adapted basis functions of B2 symmetry.
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72 basis functions, 103 primitive gaussians, 80 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 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 Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 72 RedAO= T EigKep= 2.75D-03 NBF= 30 8 20 14
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NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 30 8 20 14
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Leave Link 302 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -39.6489612523178
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1') (A1') (E') (E') (A2")
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Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
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(A1') (E") (E") (A2') (A1') (E') (E') (A2") (E")
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(E") (E') (E') (E') (E') (A1') (A2") (A1') (E')
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(E') (E') (E') (E") (E") (A2') (E') (E') (A2")
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(A1') (E") (E") (A1") (A1') (E') (E') (E") (E")
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(E') (E') (A2') (A2") (A1') (E') (E') (E") (E")
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(A2") (A1') (E') (E') (E') (E') (E") (E") (A1')
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(E') (E') (A2') (A1')
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The electronic state of the initial guess is 2-A2".
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Leave Link 401 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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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=5468664.
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IVT= 39210 IEndB= 39210 NGot= 33554432 MDV= 31725667
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LenX= 31725667 LenY= 31718826
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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= 2628 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= -39.5035372465593
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DIIS: error= 4.11D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -39.5035372465593 IErMin= 1 ErrMin= 4.11D-02
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ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
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IDIUse=3 WtCom= 5.89D-01 WtEn= 4.11D-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= 0.197 Goal= None Shift= 0.000
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GapD= 0.197 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.88D-03 MaxDP=1.35D-01 OVMax= 1.50D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -39.5393706074761 Delta-E= -0.035833360917 Rises=F Damp=T
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DIIS: error= 1.42D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -39.5393706074761 IErMin= 2 ErrMin= 1.42D-02
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ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.11D-01
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IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
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Coeff-Com: -0.504D+00 0.150D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.433D+00 0.143D+01
|
|
Gap= 0.234 Goal= None Shift= 0.000
|
|
RMSDP=1.09D-03 MaxDP=5.33D-02 DE=-3.58D-02 OVMax= 1.17D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -39.5719053358824 Delta-E= -0.032534728406 Rises=F Damp=F
|
|
DIIS: error= 5.48D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -39.5719053358824 IErMin= 3 ErrMin= 5.48D-03
|
|
ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 1.99D-02
|
|
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02
|
|
Coeff-Com: -0.139D+00 0.233D+00 0.905D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.131D+00 0.220D+00 0.911D+00
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=4.27D-04 MaxDP=2.70D-02 DE=-3.25D-02 OVMax= 2.61D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -39.5728078699118 Delta-E= -0.000902534029 Rises=F Damp=F
|
|
DIIS: error= 9.84D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -39.5728078699118 IErMin= 4 ErrMin= 9.84D-04
|
|
ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.05D-04
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03
|
|
Coeff-Com: 0.106D-01-0.107D-01-0.115D+00 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.105D-01-0.106D-01-0.114D+00 0.111D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=9.20D-05 MaxDP=5.99D-03 DE=-9.03D-04 OVMax= 5.90D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -39.5728428526420 Delta-E= -0.000034982730 Rises=F Damp=F
|
|
DIIS: error= 3.28D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -39.5728428526420 IErMin= 5 ErrMin= 3.28D-04
|
|
ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.77D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
|
|
Coeff-Com: -0.141D-01 0.216D-01 0.885D-01-0.470D+00 0.137D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.140D-01 0.216D-01 0.882D-01-0.468D+00 0.137D+01
|
|
Gap= 0.226 Goal= None Shift= 0.000
|
|
RMSDP=1.48D-05 MaxDP=6.59D-04 DE=-3.50D-05 OVMax= 1.09D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -39.5728449710991 Delta-E= -0.000002118457 Rises=F Damp=F
|
|
DIIS: error= 9.94D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -39.5728449710991 IErMin= 6 ErrMin= 9.94D-05
|
|
ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.53D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01
|
|
Coeff: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=8.30D-06 MaxDP=5.78D-04 DE=-2.12D-06 OVMax= 5.74D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -39.5728451969734 Delta-E= -0.000000225874 Rises=F Damp=F
|
|
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -39.5728451969734 IErMin= 7 ErrMin= 1.55D-05
|
|
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.14D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00
|
|
Coeff-Com: 0.134D+01
|
|
Coeff: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00
|
|
Coeff: 0.134D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-06 MaxDP=8.31D-05 DE=-2.26D-07 OVMax= 8.45D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -39.5728452020784 Delta-E= -0.000000005105 Rises=F Damp=F
|
|
DIIS: error= 3.20D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -39.5728452020784 IErMin= 8 ErrMin= 3.20D-06
|
|
ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.51D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01
|
|
Coeff-Com: -0.435D+00 0.137D+01
|
|
Coeff: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01
|
|
Coeff: -0.435D+00 0.137D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=2.89D-07 MaxDP=1.94D-05 DE=-5.11D-09 OVMax= 1.99D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -39.5728452022960 Delta-E= -0.000000000218 Rises=F Damp=F
|
|
DIIS: error= 2.00D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -39.5728452022960 IErMin= 9 ErrMin= 2.00D-07
|
|
ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.06D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02
|
|
Coeff-Com: 0.675D-01-0.284D+00 0.123D+01
|
|
Coeff: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02
|
|
Coeff: 0.675D-01-0.284D+00 0.123D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=2.24D-08 MaxDP=1.38D-06 DE=-2.18D-10 OVMax= 1.38D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -39.5728452022972 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.10D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -39.5728452022972 IErMin=10 ErrMin= 1.10D-08
|
|
ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 4.92D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03
|
|
Coeff-Com: -0.515D-02 0.259D-01-0.165D+00 0.114D+01
|
|
Coeff: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03
|
|
Coeff: -0.515D-02 0.259D-01-0.165D+00 0.114D+01
|
|
Gap= 0.225 Goal= None Shift= 0.000
|
|
RMSDP=9.20D-10 MaxDP=5.30D-08 DE=-1.14D-12 OVMax= 5.77D-08
|
|
|
|
SCF Done: E(ROHF) = -39.5728452023 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.92D-09 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.950786886534D+01 PE=-1.110542591945D+02 EE= 2.231695390120D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Mar 26 17:10:33 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.86D-04
|
|
Largest core mixing into a valence orbital is 2.23D-05
|
|
Largest valence mixing into a core orbital is 2.06D-04
|
|
Largest core mixing into a valence orbital is 4.15D-05
|
|
Range of M.O.s used for correlation: 2 72
|
|
NBasis= 72 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11865799D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11862694D+02
|
|
|
|
Singles contribution to E2= -0.2633735985D-02
|
|
Leave Link 801 at Tue Mar 26 17:10:34 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33231758
|
|
LASXX= 174447 LTotXX= 174447 LenRXX= 358619
|
|
LTotAB= 184172 MaxLAS= 685008 LenRXY= 0
|
|
NonZer= 533066 LenScr= 1441792 LnRSAI= 685008
|
|
LnScr1= 1441792 LExtra= 0 Total= 3927211
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 33231758
|
|
LASXX= 134806 LTotXX= 134806 LenRXX= 261658
|
|
LTotAB= 126852 MaxLAS= 513756 LenRXY= 0
|
|
NonZer= 396464 LenScr= 1179648 LnRSAI= 513756
|
|
LnScr1= 1441792 LExtra= 0 Total= 3396854
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7484289085D-02 E2= -0.2185682300D-01
|
|
alpha-beta T2 = 0.3936480376D-01 E2= -0.1306547644D+00
|
|
beta-beta T2 = 0.2632383959D-02 E2= -0.8003511689D-02
|
|
ANorm= 0.1025210213D+01
|
|
E2 = -0.1631488351D+00 EUMP2 = -0.39735994037395D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.39572845202D+02 E(PMP2)= -0.39735994037D+02
|
|
Leave Link 804 at Tue Mar 26 17:10:35 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5403492.
|
|
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= 2628 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.21382109D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.3992218D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1600323110
|
|
E3= -0.18210992D-01 EROMP3= -0.39754205029D+02
|
|
E4(SDQ)= -0.17130961D-02 ROMP4(SDQ)= -0.39755918126D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15996952 E(Corr)= -39.732814719
|
|
NORM(A)= 0.10240631D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5082522D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1627660737
|
|
DE(Corr)= -0.17780736 E(CORR)= -39.750652564 Delta=-1.78D-02
|
|
NORM(A)= 0.10250303D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3405033D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1756644797
|
|
DE(Corr)= -0.17841256 E(CORR)= -39.751257761 Delta=-6.05D-04
|
|
NORM(A)= 0.10303263D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.2903699D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1823758363
|
|
DE(Corr)= -0.18136536 E(CORR)= -39.754210561 Delta=-2.95D-03
|
|
NORM(A)= 0.10337388D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.2993117D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1843506511
|
|
DE(Corr)= -0.18306073 E(CORR)= -39.755905930 Delta=-1.70D-03
|
|
NORM(A)= 0.10348272D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.9672484D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1832877331
|
|
DE(Corr)= -0.18353745 E(CORR)= -39.756382653 Delta=-4.77D-04
|
|
NORM(A)= 0.10342859D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.5363955D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1832978648
|
|
DE(Corr)= -0.18329395 E(CORR)= -39.756139157 Delta= 2.43D-04
|
|
NORM(A)= 0.10342919D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 9.8248865D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1832962094
|
|
DE(Corr)= -0.18329614 E(CORR)= -39.756141344 Delta=-2.19D-06
|
|
NORM(A)= 0.10342910D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.0458161D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1832960396
|
|
DE(Corr)= -0.18329594 E(CORR)= -39.756141139 Delta= 2.06D-07
|
|
NORM(A)= 0.10342910D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 9.6203203D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1832959874
|
|
DE(Corr)= -0.18329599 E(CORR)= -39.756141189 Delta=-5.01D-08
|
|
NORM(A)= 0.10342910D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.01D-08 Conv= 1.00D-07 ErrA1= 9.62D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.70D-02
|
|
Time for triples= 46.57 seconds.
|
|
T4(CCSD)= -0.48693464D-02
|
|
T5(CCSD)= 0.70071609D-04
|
|
CCSD(T)= -0.39760940464D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 51.8
|
|
(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 (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E')
|
|
(E') (E") (E") (A2') (A1') (E') (E') (A2") (E")
|
|
(E") (E') (E') (E') (E') (A1') (A1') (A2") (E')
|
|
(E') (E') (E') (E") (E") (A2') (A2") (E') (E')
|
|
(A1') (E") (E") (A1") (A1') (E') (E') (E") (E")
|
|
(E') (E') (A2') (A1') (A2") (E') (E') (E") (E")
|
|
(A2") (E') (E') (A1') (E') (E') (E") (E") (A1')
|
|
(E') (E') (A2') (A1')
|
|
The electronic state is 2-A2".
|
|
Alpha occ. eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452
|
|
Alpha virt. eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510
|
|
Alpha virt. eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354
|
|
Alpha virt. eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953
|
|
Alpha virt. eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248
|
|
Alpha virt. eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675
|
|
Alpha virt. eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229
|
|
Alpha virt. eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012
|
|
Alpha virt. eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468
|
|
Alpha virt. eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098
|
|
Alpha virt. eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718
|
|
Alpha virt. eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246
|
|
Alpha virt. eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417
|
|
Alpha virt. eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079
|
|
Alpha virt. eigenvalues -- 6.54765 13.25132
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
|
|
Eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452
|
|
1 1 C 1S 0.97873 -0.18073 0.00000 0.00000 0.00000
|
|
2 2S -0.00786 0.44413 0.00000 0.00000 0.00000
|
|
3 3S 0.04126 0.09531 0.00000 0.00000 0.00000
|
|
4 4S 0.00425 0.22057 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.23942 0.00000
|
|
6 5PY 0.00000 0.00000 0.23942 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.31675
|
|
8 6PX 0.00000 0.00000 0.00000 0.28585 0.00000
|
|
9 6PY 0.00000 0.00000 0.28585 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.44592
|
|
11 7PX 0.00000 0.00000 0.00000 0.12889 0.00000
|
|
12 7PY 0.00000 0.00000 0.12889 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.40377
|
|
14 8D 0 -0.00057 -0.01273 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01684 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.01684 0.00000
|
|
19 9D 0 -0.00013 -0.01771 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.01745 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.01745 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00243
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.00227 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.00071 -0.00744 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00005 0.09235 0.16786 0.00000 0.00000
|
|
32 2S -0.00008 0.10176 0.26401 0.00000 0.00000
|
|
33 3S -0.00068 0.01501 0.10119 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
35 4PY 0.00034 -0.00907 -0.01453 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
|
|
37 5PX 0.00000 0.00000 0.00000 0.00941 0.00000
|
|
38 5PY 0.00007 -0.00271 -0.01776 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
|
|
40 6D 0 0.00007 -0.00046 -0.00209 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00380
|
|
43 6D+2 0.00025 -0.00096 -0.00378 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 -0.00209 0.00000
|
|
45 3 H 1S 0.00005 0.09235 -0.08393 0.14537 0.00000
|
|
46 2S -0.00008 0.10176 -0.13200 0.22864 0.00000
|
|
47 3S -0.00068 0.01501 -0.05059 0.08763 0.00000
|
|
48 4PX 0.00029 -0.00786 0.00830 -0.00974 0.00000
|
|
49 4PY -0.00017 0.00454 -0.00016 0.00830 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
|
|
51 5PX 0.00006 -0.00234 0.01177 -0.01097 0.00000
|
|
52 5PY -0.00003 0.00135 0.00262 0.01177 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
|
|
54 6D 0 0.00007 -0.00046 0.00104 -0.00181 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00329
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
57 6D+2 -0.00013 0.00048 -0.00252 0.00073 0.00000
|
|
58 6D-2 0.00022 -0.00084 0.00073 -0.00336 0.00000
|
|
59 4 H 1S 0.00005 0.09235 -0.08393 -0.14537 0.00000
|
|
60 2S -0.00008 0.10176 -0.13200 -0.22864 0.00000
|
|
61 3S -0.00068 0.01501 -0.05059 -0.08763 0.00000
|
|
62 4PX -0.00029 0.00786 -0.00830 -0.00974 0.00000
|
|
63 4PY -0.00017 0.00454 -0.00016 -0.00830 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893
|
|
65 5PX -0.00006 0.00234 -0.01177 -0.01097 0.00000
|
|
66 5PY -0.00003 0.00135 0.00262 -0.01177 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916
|
|
68 6D 0 0.00007 -0.00046 0.00104 0.00181 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00329
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
71 6D+2 -0.00013 0.00048 -0.00252 -0.00073 0.00000
|
|
72 6D-2 -0.00022 0.00084 -0.00073 -0.00336 0.00000
|
|
6 7 8 9 10
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510
|
|
1 1 C 1S -0.07642 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.27545 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.05983 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.24545 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.13699 0.00000 -0.07770 0.00000
|
|
6 5PY 0.00000 0.00000 -0.13699 0.00000 -0.07770
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.34619 0.00000 0.66677 0.00000
|
|
9 6PY 0.00000 0.00000 -0.34619 0.00000 0.66677
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -1.77855 0.00000 2.54191 0.00000
|
|
12 7PY 0.00000 0.00000 -1.77855 0.00000 2.54191
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00107 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00371 0.00000 0.00952
|
|
18 8D-2 0.00000 -0.00371 0.00000 0.00952 0.00000
|
|
19 9D 0 -0.14868 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.10116 0.00000 -0.66863
|
|
23 9D-2 0.00000 0.10116 0.00000 -0.66863 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00722 0.00000 -0.06129 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00722 0.00000 -0.06129
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.01646 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00859 0.00000 0.00738 0.00000 -0.04039
|
|
32 2S -0.22172 0.00000 0.11062 0.00000 -2.06703
|
|
33 3S -1.33911 0.00000 2.85345 0.00000 -0.98187
|
|
34 4PX 0.00000 -0.01435 0.00000 0.00652 0.00000
|
|
35 4PY -0.01643 0.00000 0.02505 0.00000 0.03668
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.03950 0.00000 0.15173 0.00000
|
|
38 5PY 0.16983 0.00000 -0.19370 0.00000 0.49626
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00755 0.00000 -0.00421 0.00000 0.01285
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00600 0.00000 -0.00904 0.00000 0.04145
|
|
44 6D-2 0.00000 0.00028 0.00000 -0.01076 0.00000
|
|
45 3 H 1S -0.00859 0.00639 -0.00369 -0.03498 0.02019
|
|
46 2S -0.22172 0.09580 -0.05531 -1.79010 1.03351
|
|
47 3S -1.33911 2.47116 -1.42673 -0.85032 0.49093
|
|
48 4PX -0.01423 0.01520 -0.01706 0.02914 -0.01306
|
|
49 4PY 0.00821 -0.01706 -0.00450 -0.01306 0.01406
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.14708 -0.13540 0.10098 0.41012 -0.14918
|
|
52 5PY -0.08492 0.10098 -0.01880 -0.14918 0.23786
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00755 -0.00365 0.00211 0.01113 -0.00643
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 -0.00300 0.00404 -0.00205 -0.02261 0.00229
|
|
58 6D-2 0.00520 -0.00671 0.00404 0.02840 -0.02261
|
|
59 4 H 1S -0.00859 -0.00639 -0.00369 0.03498 0.02019
|
|
60 2S -0.22172 -0.09580 -0.05531 1.79010 1.03351
|
|
61 3S -1.33911 -2.47116 -1.42673 0.85032 0.49093
|
|
62 4PX 0.01423 0.01520 0.01706 0.02914 0.01306
|
|
63 4PY 0.00821 0.01706 -0.00450 0.01306 0.01406
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.14708 -0.13540 -0.10098 0.41012 0.14918
|
|
66 5PY -0.08492 -0.10098 -0.01880 0.14918 0.23786
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00755 0.00365 0.00211 -0.01113 -0.00643
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.00300 -0.00404 -0.00205 0.02261 0.00229
|
|
72 6D-2 -0.00520 -0.00671 -0.00404 0.02840 0.02261
|
|
11 12 13 14 15
|
|
(A2")--V (A1')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354
|
|
1 1 C 1S 0.00000 -0.02075 0.16417 0.00000 0.00000
|
|
2 2S 0.00000 0.06802 -0.28598 0.00000 0.00000
|
|
3 3S 0.00000 -0.04515 -0.14069 0.00000 0.00000
|
|
4 4S 0.00000 3.28062 6.93115 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.30019 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.30019
|
|
7 5PZ -0.21301 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.44581 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.44581
|
|
10 6PZ -0.81429 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 2.68036 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 2.68036
|
|
13 7PZ 1.32432 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00198 -0.04261 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.04464
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.04464 0.00000
|
|
19 9D 0 0.00000 -0.08722 -0.73949 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.84246
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.84246 0.00000
|
|
24 10F 0 -0.01227 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.05473 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.05473
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.08019 -0.11478 0.00000 0.00000
|
|
31 2 H 1S 0.00000 -0.05953 0.08051 0.00000 0.09770
|
|
32 2S 0.00000 -1.25693 -1.08837 0.00000 -0.87167
|
|
33 3S 0.00000 -0.27453 -1.62256 0.00000 -2.66922
|
|
34 4PX 0.00000 0.00000 0.00000 0.01667 0.00000
|
|
35 4PY 0.00000 0.02575 -0.00010 0.00000 -0.00273
|
|
36 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 -0.18485 0.00000
|
|
38 5PY 0.00000 0.15062 0.81366 0.00000 0.95813
|
|
39 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.01620 0.03544 0.00000 0.02368
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.02067 0.03919 0.00000 0.04832
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00444 0.00000
|
|
45 3 H 1S 0.00000 -0.05953 0.08051 0.08461 -0.04885
|
|
46 2S 0.00000 -1.25693 -1.08837 -0.75489 0.43584
|
|
47 3S 0.00000 -0.27453 -1.62256 -2.31161 1.33461
|
|
48 4PX 0.00000 0.02230 -0.00009 0.00212 0.00840
|
|
49 4PY 0.00000 -0.01288 0.00005 0.00840 0.01182
|
|
50 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.13044 0.70465 0.67239 -0.49493
|
|
52 5PY 0.00000 -0.07531 -0.40683 -0.49493 0.10089
|
|
53 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.01620 0.03544 0.02051 -0.01184
|
|
55 6D+1 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 -0.01034 -0.01959 -0.01900 0.01541
|
|
58 6D-2 0.00000 0.01790 0.03394 0.03735 -0.01900
|
|
59 4 H 1S 0.00000 -0.05953 0.08051 -0.08461 -0.04885
|
|
60 2S 0.00000 -1.25693 -1.08837 0.75489 0.43584
|
|
61 3S 0.00000 -0.27453 -1.62256 2.31161 1.33461
|
|
62 4PX 0.00000 -0.02230 0.00009 0.00212 -0.00840
|
|
63 4PY 0.00000 -0.01288 0.00005 -0.00840 0.01182
|
|
64 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 -0.13044 -0.70465 0.67239 0.49493
|
|
66 5PY 0.00000 -0.07531 -0.40683 0.49493 0.10089
|
|
67 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.01620 0.03544 -0.02051 -0.01184
|
|
69 6D+1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 -0.01034 -0.01959 0.01900 0.01541
|
|
72 6D-2 0.00000 -0.01790 -0.03394 0.03735 0.01900
|
|
16 17 18 19 20
|
|
(E")--V (E")--V (A2')--V (A1')--V (E')--V
|
|
Eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00820 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.05147 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.11998 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.69501 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12518
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 1.05280
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.96556
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.02709 0.00000
|
|
15 8D+1 0.00000 -0.00398 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00398 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01773
|
|
19 9D 0 0.00000 0.00000 0.00000 -1.48896 0.00000
|
|
20 9D+1 0.00000 0.49590 0.00000 0.00000 0.00000
|
|
21 9D-1 0.49590 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.06701
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.05784
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.01687 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.01687 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.13905 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.11589 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 -0.00685 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -1.29583 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.19794 0.00000
|
|
34 4PX 0.00000 0.00000 -0.03880 0.00000 0.05363
|
|
35 4PY 0.00000 0.00000 0.00000 0.06165 0.00000
|
|
36 4PZ -0.04532 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.77693 0.00000 -0.63240
|
|
38 5PY 0.00000 0.00000 0.00000 -0.05535 0.00000
|
|
39 5PZ 0.51545 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 -0.00106 0.00000
|
|
41 6D+1 0.00000 0.00076 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00975 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.01353 0.00000
|
|
44 6D-2 0.00000 0.00000 -0.03917 0.00000 -0.01152
|
|
45 3 H 1S 0.00000 0.00000 0.00000 -0.00685 0.03854
|
|
46 2S 0.00000 0.00000 0.00000 -1.29583 -1.91781
|
|
47 3S 0.00000 0.00000 0.00000 -0.19794 -0.45717
|
|
48 4PX 0.00000 0.00000 0.01940 0.05339 0.05700
|
|
49 4PY 0.00000 0.00000 0.03360 -0.03083 -0.00195
|
|
50 4PZ 0.02266 -0.03925 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.38847 -0.04794 -0.12714
|
|
52 5PY 0.00000 0.00000 -0.67284 0.02768 -0.29171
|
|
53 5PZ -0.25772 0.44639 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 -0.00106 0.02176
|
|
55 6D+1 -0.00389 0.00751 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00301 -0.00389 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.03392 -0.00676 -0.01425
|
|
58 6D-2 0.00000 0.00000 0.01958 0.01171 0.01316
|
|
59 4 H 1S 0.00000 0.00000 0.00000 -0.00685 -0.03854
|
|
60 2S 0.00000 0.00000 0.00000 -1.29583 1.91781
|
|
61 3S 0.00000 0.00000 0.00000 -0.19794 0.45717
|
|
62 4PX 0.00000 0.00000 0.01940 -0.05339 0.05700
|
|
63 4PY 0.00000 0.00000 -0.03360 -0.03083 0.00195
|
|
64 4PZ 0.02266 0.03925 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 -0.38847 0.04794 -0.12714
|
|
66 5PY 0.00000 0.00000 0.67284 0.02768 0.29171
|
|
67 5PZ -0.25772 -0.44639 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 -0.00106 -0.02176
|
|
69 6D+1 0.00389 0.00751 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00301 0.00389 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 -0.03392 -0.00676 0.01425
|
|
72 6D-2 0.00000 0.00000 0.01958 -0.01171 0.01316
|
|
21 22 23 24 25
|
|
(E')--V (A2")--V (E")--V (E")--V (E')--V
|
|
Eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248
|
|
1 1 C 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 5PX 0.00000 0.00000 0.00000 0.00000 -0.09939
|
|
6 5PY -0.12518 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.12816 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -3.99515
|
|
9 6PY -1.05280 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.66271 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.01126
|
|
12 7PY -1.96556 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.70669 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.03500 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.03500 0.00000
|
|
17 8D+2 0.01773 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.08668
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.63295 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 1.63295 0.00000
|
|
22 9D+2 1.06701 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 3.79616
|
|
24 10F 0 0.00000 0.06066 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.17045
|
|
26 10F-1 0.05784 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.08738 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.08738 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.04450 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 2.21449 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.52789 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.08837
|
|
35 4PY -0.05813 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 -0.06679 0.00000 0.08001 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -1.57433
|
|
38 5PY -0.04128 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.93103 0.00000 -1.41703 0.00000
|
|
40 6D 0 -0.02513 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.02054 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.02185 0.00000 0.08319 0.00000
|
|
43 6D+2 -0.02138 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.04830
|
|
45 3 H 1S 0.02225 0.00000 0.00000 0.00000 -0.13109
|
|
46 2S -1.10725 0.00000 0.00000 0.00000 4.98417
|
|
47 3S -0.26395 0.00000 0.00000 0.00000 0.25310
|
|
48 4PX 0.00195 0.00000 0.00000 0.00000 -0.01286
|
|
49 4PY -0.05475 0.00000 0.00000 0.00000 0.05844
|
|
50 4PZ 0.00000 -0.06679 0.06929 -0.04001 0.00000
|
|
51 5PX 0.29171 0.00000 0.00000 0.00000 -2.32831
|
|
52 5PY 0.46398 0.00000 0.00000 0.00000 0.43531
|
|
53 5PZ 0.00000 0.93103 -1.22718 0.70851 0.00000
|
|
54 6D 0 0.01256 0.00000 0.00000 0.00000 -0.05511
|
|
55 6D+1 0.00000 -0.01892 0.06753 -0.02713 0.00000
|
|
56 6D-1 0.00000 0.01092 -0.02713 0.03621 0.00000
|
|
57 6D+2 0.00329 0.00000 0.00000 0.00000 0.08130
|
|
58 6D-2 0.01425 0.00000 0.00000 0.00000 -0.09252
|
|
59 4 H 1S 0.02225 0.00000 0.00000 0.00000 0.13109
|
|
60 2S -1.10725 0.00000 0.00000 0.00000 -4.98417
|
|
61 3S -0.26395 0.00000 0.00000 0.00000 -0.25310
|
|
62 4PX -0.00195 0.00000 0.00000 0.00000 -0.01286
|
|
63 4PY -0.05475 0.00000 0.00000 0.00000 -0.05844
|
|
64 4PZ 0.00000 -0.06679 -0.06929 -0.04001 0.00000
|
|
65 5PX -0.29171 0.00000 0.00000 0.00000 -2.32831
|
|
66 5PY 0.46398 0.00000 0.00000 0.00000 -0.43531
|
|
67 5PZ 0.00000 0.93103 1.22718 0.70851 0.00000
|
|
68 6D 0 0.01256 0.00000 0.00000 0.00000 0.05511
|
|
69 6D+1 0.00000 0.01892 0.06753 0.02713 0.00000
|
|
70 6D-1 0.00000 0.01092 0.02713 0.03621 0.00000
|
|
71 6D+2 0.00329 0.00000 0.00000 0.00000 -0.08130
|
|
72 6D-2 -0.01425 0.00000 0.00000 0.00000 -0.09252
|
|
26 27 28 29 30
|
|
(E')--V (E')--V (E')--V (A1')--V (A1')--V
|
|
Eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.08795 -0.06877
|
|
2 2S 0.00000 0.00000 0.00000 1.53828 1.48618
|
|
3 3S 0.00000 0.00000 0.00000 0.82574 0.89956
|
|
4 4S 0.00000 0.00000 0.00000 3.94618 4.40945
|
|
5 5PX 0.00000 0.23977 0.00000 0.00000 0.00000
|
|
6 5PY -0.09939 0.00000 0.23977 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 3.77664 0.00000 0.00000 0.00000
|
|
9 6PY -3.99515 0.00000 3.77664 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 2.07761 0.00000 0.00000 0.00000
|
|
12 7PY -1.01126 0.00000 2.07761 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.12036 -0.25838
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.08668 0.00000 -0.07029 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.07029 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.87691 -0.75977
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 3.79616 0.00000 -0.40652 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.40652 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.08624 0.00000 0.00000 0.00000
|
|
26 10F-1 0.17045 0.00000 -0.08624 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.19416 -0.55106
|
|
31 2 H 1S -0.15137 0.00000 -0.11118 -0.24657 0.53765
|
|
32 2S 5.75522 0.00000 -3.35539 -1.26050 -2.51637
|
|
33 3S 0.29226 0.00000 -1.83376 -0.88511 -0.52541
|
|
34 4PX 0.00000 0.07253 0.00000 0.00000 0.00000
|
|
35 4PY -0.04660 0.00000 -0.07498 -0.15270 0.03995
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 -0.93207 0.00000 0.00000 0.00000
|
|
38 5PY -2.57963 0.00000 2.69940 1.20589 0.99061
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.06363 0.00000 0.06632 -0.02517 0.03873
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.13946 0.00000 0.12023 -0.04077 0.02631
|
|
44 6D-2 0.00000 0.03459 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.07569 -0.09629 0.05559 -0.24657 0.53765
|
|
46 2S -2.87761 -2.90585 1.67769 -1.26050 -2.51637
|
|
47 3S -0.14613 -1.58808 0.91688 -0.88511 -0.52541
|
|
48 4PX 0.05844 -0.03810 0.06387 -0.13224 0.03460
|
|
49 4PY 0.05463 0.06387 0.03565 0.07635 -0.01998
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.43531 1.79153 -1.57248 1.04433 0.85789
|
|
52 5PY -1.82565 -1.57248 -0.02420 -0.60295 -0.49530
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.03182 0.05743 -0.03316 -0.02517 0.03873
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00136 -0.03709 0.05600 0.02039 -0.01315
|
|
58 6D-2 0.08130 0.09882 -0.03709 -0.03531 0.02278
|
|
59 4 H 1S 0.07569 0.09629 0.05559 -0.24657 0.53765
|
|
60 2S -2.87761 2.90585 1.67769 -1.26050 -2.51637
|
|
61 3S -0.14613 1.58808 0.91688 -0.88511 -0.52541
|
|
62 4PX -0.05844 -0.03810 -0.06387 0.13224 -0.03460
|
|
63 4PY 0.05463 -0.06387 0.03565 0.07635 -0.01998
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.43531 1.79153 1.57248 -1.04433 -0.85789
|
|
66 5PY -1.82565 1.57248 -0.02420 -0.60295 -0.49530
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.03182 -0.05743 -0.03316 -0.02517 0.03873
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00136 0.03709 0.05600 0.02039 -0.01315
|
|
72 6D-2 -0.08130 0.09882 0.03709 0.03531 -0.02278
|
|
31 32 33 34 35
|
|
(A2")--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229
|
|
1 1 C 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 5PX 0.00000 0.12892 0.00000 -1.10689 0.00000
|
|
6 5PY 0.00000 0.00000 0.12892 0.00000 -1.10689
|
|
7 5PZ -1.27862 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -2.03055 0.00000 5.32675 0.00000
|
|
9 6PY 0.00000 0.00000 -2.03055 0.00000 5.32675
|
|
10 6PZ 1.63038 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.92326 0.00000 0.80978 0.00000
|
|
12 7PY 0.00000 0.00000 -0.92326 0.00000 0.80978
|
|
13 7PZ -0.44858 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.26939 0.00000 -0.02260
|
|
18 8D-2 0.00000 0.26939 0.00000 -0.02260 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.21859 0.00000 -1.74528
|
|
23 9D-2 0.00000 -0.21859 0.00000 -1.74528 0.00000
|
|
24 10F 0 0.07759 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.57083 0.00000 0.16378 0.00000
|
|
26 10F-1 0.00000 0.00000 0.57083 0.00000 0.16378
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.91843 0.00000 0.42497
|
|
32 2S 0.00000 0.00000 2.75619 0.00000 -5.11099
|
|
33 3S 0.00000 0.00000 0.05763 0.00000 -0.12488
|
|
34 4PX 0.00000 -0.00050 0.00000 0.09115 0.00000
|
|
35 4PY 0.00000 0.00000 -0.12012 0.00000 0.18542
|
|
36 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.65002 0.00000 -0.08646 0.00000
|
|
38 5PY 0.00000 0.00000 -1.00491 0.00000 2.22287
|
|
39 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.05109 0.00000 0.29180
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.03545 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 -0.16021 0.00000 0.12322
|
|
44 6D-2 0.00000 -0.02558 0.00000 -0.04617 0.00000
|
|
45 3 H 1S 0.00000 -0.79538 0.45921 0.36803 -0.21248
|
|
46 2S 0.00000 2.38693 -1.37809 -4.42624 2.55549
|
|
47 3S 0.00000 0.04991 -0.02882 -0.10815 0.06244
|
|
48 4PX 0.00000 -0.09022 0.05179 0.16186 -0.04082
|
|
49 4PY 0.00000 0.05179 -0.03041 -0.04082 0.11472
|
|
50 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.59118 0.71661 1.64554 -0.99997
|
|
52 5PY 0.00000 0.71661 0.23628 -0.99997 0.49087
|
|
53 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.04425 -0.02555 0.25271 -0.14590
|
|
55 6D+1 0.03070 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.05830 -0.05924 -0.07335 -0.00382
|
|
58 6D-2 0.00000 -0.12656 0.05830 0.08087 -0.07335
|
|
59 4 H 1S 0.00000 0.79538 0.45921 -0.36803 -0.21248
|
|
60 2S 0.00000 -2.38693 -1.37809 4.42624 2.55549
|
|
61 3S 0.00000 -0.04991 -0.02882 0.10815 0.06244
|
|
62 4PX 0.00000 -0.09022 -0.05179 0.16186 0.04082
|
|
63 4PY 0.00000 -0.05179 -0.03041 0.04082 0.11472
|
|
64 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 -0.59118 -0.71661 1.64554 0.99997
|
|
66 5PY 0.00000 -0.71661 0.23628 0.99997 0.49087
|
|
67 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 -0.04425 -0.02555 -0.25271 -0.14590
|
|
69 6D+1 -0.03070 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 -0.05830 -0.05924 0.07335 -0.00382
|
|
72 6D-2 0.00000 -0.12656 -0.05830 0.08087 0.07335
|
|
36 37 38 39 40
|
|
(E")--V (E")--V (A2')--V (A2")--V (E')--V
|
|
Eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012
|
|
1 1 C 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 5PX 0.00000 0.00000 0.00000 0.00000 -0.19429
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.20579 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.78216
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.47705 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.46067
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.30290 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.58464 0.00000 0.00000 0.00000
|
|
16 8D-1 0.58464 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.89053
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.17025 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.17025 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.43011
|
|
24 10F 0 0.00000 0.00000 0.00000 0.97641 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.34962
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.46447 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 -0.46447 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.92309 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 -0.30018 0.00000 -0.23832
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PZ 0.28816 0.00000 0.00000 -0.19531 0.00000
|
|
37 5PX 0.00000 0.00000 0.51623 0.00000 -0.41800
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ -0.29666 0.00000 0.00000 0.48877 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 -0.16484 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.22601 0.00000 0.00000 0.02882 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 -0.01479 0.00000 0.23969
|
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17330
|
|
46 2S 0.00000 0.00000 0.00000 0.00000 0.10021
|
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.04348
|
|
48 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457
|
|
49 4PY 0.00000 0.00000 0.25996 0.00000 0.05557
|
|
50 4PZ -0.14408 0.24955 0.00000 -0.19531 0.00000
|
|
51 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863
|
|
52 5PY 0.00000 0.00000 -0.44707 0.00000 -0.48303
|
|
53 5PZ 0.14833 -0.25691 0.00000 0.48877 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01745
|
|
55 6D+1 0.02648 -0.21072 0.00000 0.02495 0.00000
|
|
56 6D-1 -0.18013 0.02648 0.00000 -0.01441 0.00000
|
|
57 6D+2 0.00000 0.00000 0.01281 0.00000 0.09634
|
|
58 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283
|
|
59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.17330
|
|
60 2S 0.00000 0.00000 0.00000 0.00000 -0.10021
|
|
61 3S 0.00000 0.00000 0.00000 0.00000 -0.04348
|
|
62 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457
|
|
63 4PY 0.00000 0.00000 -0.25996 0.00000 -0.05557
|
|
64 4PZ -0.14408 -0.24955 0.00000 -0.19531 0.00000
|
|
65 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863
|
|
66 5PY 0.00000 0.00000 0.44707 0.00000 0.48303
|
|
67 5PZ 0.14833 0.25691 0.00000 0.48877 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.01745
|
|
69 6D+1 -0.02648 -0.21072 0.00000 -0.02495 0.00000
|
|
70 6D-1 -0.18013 -0.02648 0.00000 -0.01441 0.00000
|
|
71 6D+2 0.00000 0.00000 -0.01281 0.00000 -0.09634
|
|
72 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283
|
|
41 42 43 44 45
|
|
(E')--V (A1')--V (E")--V (E")--V (A1")--V
|
|
Eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468
|
|
1 1 C 1S 0.00000 -0.02499 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.28968 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.03669 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.17552 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.19429 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.78216 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.46067 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.97171 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.76486 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.76486 0.00000
|
|
17 8D+2 -0.89053 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -1.02516 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.25876 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 1.25876 0.00000
|
|
22 9D+2 1.43011 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.34962 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.74243 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.74243 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.49642 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.20011 -0.07481 0.00000 0.00000 0.00000
|
|
32 2S 0.11572 -0.65086 0.00000 0.00000 0.00000
|
|
33 3S 0.05021 -0.08290 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.36665 0.32215 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.08942 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.69751 -0.09053 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 -0.72260 0.00000
|
|
40 6D 0 -0.02015 0.06834 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 -0.32206 0.00000 0.58031
|
|
42 6D-1 0.00000 0.00000 0.00000 0.22717 0.00000
|
|
43 6D+2 0.01721 -0.01472 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.10006 -0.07481 0.00000 0.00000 0.00000
|
|
46 2S -0.05786 -0.65086 0.00000 0.00000 0.00000
|
|
47 3S -0.02510 -0.08290 0.00000 0.00000 0.00000
|
|
48 4PX 0.05557 0.27899 0.00000 0.00000 0.00000
|
|
49 4PY -0.27040 -0.16107 0.00000 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 -0.07744 0.04471 0.00000
|
|
51 5PX -0.48303 -0.07841 0.00000 0.00000 0.00000
|
|
52 5PY -0.13912 0.04527 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.62579 0.36130 0.00000
|
|
54 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.08986 -0.23782 -0.29015
|
|
56 6D-1 0.00000 0.00000 -0.23782 -0.18476 -0.50256
|
|
57 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000
|
|
58 6D-2 0.09634 -0.01274 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.10006 -0.07481 0.00000 0.00000 0.00000
|
|
60 2S -0.05786 -0.65086 0.00000 0.00000 0.00000
|
|
61 3S -0.02510 -0.08290 0.00000 0.00000 0.00000
|
|
62 4PX -0.05557 -0.27899 0.00000 0.00000 0.00000
|
|
63 4PY -0.27040 -0.16107 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.07744 0.04471 0.00000
|
|
65 5PX 0.48303 0.07841 0.00000 0.00000 0.00000
|
|
66 5PY -0.13912 0.04527 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.62579 0.36130 0.00000
|
|
68 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.08986 0.23782 -0.29015
|
|
70 6D-1 0.00000 0.00000 0.23782 -0.18476 0.50256
|
|
71 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000
|
|
72 6D-2 -0.09634 0.01274 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(A1')--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098
|
|
1 1 C 1S -0.08195 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.10906 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.35741 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.09131 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.75245 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.75245 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 5.33572 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 5.33572 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 1.34591 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 1.34591 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.16044 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.20557
|
|
16 8D-1 0.00000 0.00000 0.00000 0.20557 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.12142 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.12142 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.44116 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.31916
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.31916 0.00000
|
|
22 9D+2 0.00000 0.00000 -2.46002 0.00000 0.00000
|
|
23 9D-2 0.00000 -2.46002 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.52831 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.52831 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.49016 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.49016
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.40180 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.43646 0.00000 -0.57543 0.00000 0.00000
|
|
32 2S -0.04531 0.00000 -4.77091 0.00000 0.00000
|
|
33 3S -0.29294 0.00000 -0.93878 0.00000 0.00000
|
|
34 4PX 0.00000 0.13886 0.00000 0.00000 0.00000
|
|
35 4PY -0.16203 0.00000 -0.24124 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 -0.67577 0.00000
|
|
37 5PX 0.00000 0.13777 0.00000 0.00000 0.00000
|
|
38 5PY 0.25613 0.00000 2.67989 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.70079 0.00000
|
|
40 6D 0 0.46711 0.00000 -0.08925 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.56921
|
|
42 6D-1 0.00000 0.00000 0.00000 -0.30752 0.00000
|
|
43 6D+2 -0.01532 0.00000 0.64436 0.00000 0.00000
|
|
44 6D-2 0.00000 0.08047 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.43646 -0.49834 0.28772 0.00000 0.00000
|
|
46 2S -0.04531 -4.13173 2.38545 0.00000 0.00000
|
|
47 3S -0.29294 -0.81301 0.46939 0.00000 0.00000
|
|
48 4PX -0.14033 -0.14622 0.16459 0.00000 0.00000
|
|
49 4PY 0.08102 0.16459 0.04383 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.33788 -0.58523
|
|
51 5PX 0.22181 2.04436 -1.10077 0.00000 0.00000
|
|
52 5PY -0.12806 -1.10077 0.77330 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 -0.35039 0.60690
|
|
54 6D 0 0.46711 -0.07730 0.04463 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 -0.11331 -0.37294
|
|
56 6D-1 0.00000 0.00000 0.00000 -0.50379 -0.11331
|
|
57 6D+2 0.00766 -0.24418 0.22144 0.00000 0.00000
|
|
58 6D-2 -0.01327 0.50339 -0.24418 0.00000 0.00000
|
|
59 4 H 1S -0.43646 0.49834 0.28772 0.00000 0.00000
|
|
60 2S -0.04531 4.13173 2.38545 0.00000 0.00000
|
|
61 3S -0.29294 0.81301 0.46939 0.00000 0.00000
|
|
62 4PX 0.14033 -0.14622 -0.16459 0.00000 0.00000
|
|
63 4PY 0.08102 -0.16459 0.04383 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.33788 0.58523
|
|
65 5PX -0.22181 2.04436 1.10077 0.00000 0.00000
|
|
66 5PY -0.12806 1.10077 0.77330 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 -0.35039 -0.60690
|
|
68 6D 0 0.46711 0.07730 0.04463 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.11331 -0.37294
|
|
70 6D-1 0.00000 0.00000 0.00000 -0.50379 0.11331
|
|
71 6D+2 0.00766 0.24418 0.22144 0.00000 0.00000
|
|
72 6D-2 0.01327 0.50339 0.24418 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(E')--V (E')--V (A2')--V (A1')--V (A2")--V
|
|
Eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02885 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.73996 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.49972 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.48625 0.00000
|
|
5 5PX 0.00000 0.07613 0.00000 0.00000 0.00000
|
|
6 5PY 0.07613 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.05656
|
|
8 6PX 0.00000 -0.02168 0.00000 0.00000 0.00000
|
|
9 6PY -0.02168 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.46465
|
|
11 7PX 0.00000 0.38091 0.00000 0.00000 0.00000
|
|
12 7PY 0.38091 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.31163
|
|
14 8D 0 0.00000 0.00000 0.00000 0.07095 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.34435 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.34435 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.10484 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.68340 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.68340 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.13133
|
|
25 10F+1 0.00000 -0.54120 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.54120 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.49935 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.53619 0.00000
|
|
31 2 H 1S -0.18145 0.00000 0.00000 -0.20496 0.00000
|
|
32 2S 0.35512 0.00000 0.00000 -0.16032 0.00000
|
|
33 3S -0.49590 0.00000 0.00000 -0.19790 0.00000
|
|
34 4PX 0.00000 0.30236 0.36786 0.00000 0.00000
|
|
35 4PY -0.29897 0.00000 0.00000 -0.28028 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919
|
|
37 5PX 0.00000 -0.51854 -0.57718 0.00000 0.00000
|
|
38 5PY 0.31073 0.00000 0.00000 0.50269 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397
|
|
40 6D 0 0.68196 0.00000 0.00000 -0.19042 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.32512
|
|
43 6D+2 -0.20135 0.00000 0.00000 0.55579 0.00000
|
|
44 6D-2 0.00000 -0.09265 0.69821 0.00000 0.00000
|
|
45 3 H 1S 0.09073 -0.15714 0.00000 -0.20496 0.00000
|
|
46 2S -0.17756 0.30754 0.00000 -0.16032 0.00000
|
|
47 3S 0.24795 -0.42946 0.00000 -0.19790 0.00000
|
|
48 4PX 0.26039 -0.14864 -0.18393 -0.24273 0.00000
|
|
49 4PY 0.15203 0.26039 -0.31858 0.14014 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919
|
|
51 5PX -0.35908 0.10341 0.28859 0.43535 0.00000
|
|
52 5PY -0.31122 -0.35908 0.49985 -0.25135 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397
|
|
54 6D 0 -0.34098 0.59060 0.00000 -0.19042 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.28156
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256
|
|
57 6D+2 -0.11983 0.04707 -0.60467 -0.27790 0.00000
|
|
58 6D-2 0.04707 -0.17418 -0.34911 0.48133 0.00000
|
|
59 4 H 1S 0.09073 0.15714 0.00000 -0.20496 0.00000
|
|
60 2S -0.17756 -0.30754 0.00000 -0.16032 0.00000
|
|
61 3S 0.24795 0.42946 0.00000 -0.19790 0.00000
|
|
62 4PX -0.26039 -0.14864 -0.18393 0.24273 0.00000
|
|
63 4PY 0.15203 -0.26039 0.31858 0.14014 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919
|
|
65 5PX 0.35908 0.10341 0.28859 -0.43535 0.00000
|
|
66 5PY -0.31122 0.35908 -0.49985 -0.25135 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397
|
|
68 6D 0 -0.34098 -0.59060 0.00000 -0.19042 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 -0.28156
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256
|
|
71 6D+2 -0.11983 -0.04707 0.60467 -0.27790 0.00000
|
|
72 6D-2 -0.04707 -0.17418 -0.34911 -0.48133 0.00000
|
|
56 57 58 59 60
|
|
(E')--V (E')--V (E")--V (E")--V (A2")--V
|
|
Eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246
|
|
1 1 C 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 5PX -0.15165 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.15165 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.16089
|
|
8 6PX 1.30029 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -1.30029 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.58214
|
|
11 7PX -0.51349 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.51349 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02807
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.26353 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.26353 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.04588 0.00000 0.00000 0.00000
|
|
18 8D-2 0.04588 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.50904 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.50904 0.00000 0.00000
|
|
22 9D+2 0.00000 1.26719 0.00000 0.00000 0.00000
|
|
23 9D-2 -1.26719 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -1.10523
|
|
25 10F+1 -0.32412 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.32412 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.38854 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.38854 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.24849 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 1.35107 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 -0.32441 0.00000 0.00000 0.00000
|
|
34 4PX -1.01280 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.01343 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00000 -0.61699 0.00000 -0.33889
|
|
37 5PX 1.19051 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.74786 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.69966 0.00000 -0.48577
|
|
40 6D 0 0.00000 -0.25386 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.58963 0.00000
|
|
42 6D-1 0.00000 0.00000 -0.51169 0.00000 0.83588
|
|
43 6D+2 0.00000 -0.12510 0.00000 0.00000 0.00000
|
|
44 6D-2 -0.28418 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.21519 -0.12424 0.00000 0.00000 0.00000
|
|
46 2S -1.17006 -0.67553 0.00000 0.00000 0.00000
|
|
47 3S 0.28095 0.16221 0.00000 0.00000 0.00000
|
|
48 4PX -0.24313 0.44437 0.00000 0.00000 0.00000
|
|
49 4PY -0.44437 0.75625 0.00000 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.30849 -0.53433 -0.33889
|
|
51 5PX 0.85852 -0.19168 0.00000 0.00000 0.00000
|
|
52 5PY 0.19168 -1.07985 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.34983 0.60592 -0.48577
|
|
54 6D 0 0.21985 0.12693 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.47689 -0.23636 0.72389
|
|
56 6D-1 0.00000 0.00000 0.31430 0.47689 -0.41794
|
|
57 6D+2 -0.17722 0.18186 0.00000 0.00000 0.00000
|
|
58 6D-2 0.02278 0.17722 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.21519 -0.12424 0.00000 0.00000 0.00000
|
|
60 2S 1.17006 -0.67553 0.00000 0.00000 0.00000
|
|
61 3S -0.28095 0.16221 0.00000 0.00000 0.00000
|
|
62 4PX -0.24313 -0.44437 0.00000 0.00000 0.00000
|
|
63 4PY 0.44437 0.75625 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.30849 0.53433 -0.33889
|
|
65 5PX 0.85852 0.19168 0.00000 0.00000 0.00000
|
|
66 5PY -0.19168 -1.07985 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 -0.34983 -0.60592 -0.48577
|
|
68 6D 0 -0.21985 0.12693 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 -0.47689 -0.23636 -0.72389
|
|
70 6D-1 0.00000 0.00000 0.31430 -0.47689 -0.41794
|
|
71 6D+2 0.17722 0.18186 0.00000 0.00000 0.00000
|
|
72 6D-2 0.02278 -0.17722 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417
|
|
1 1 C 1S 0.00000 0.00000 -0.42089 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.33800 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.40407 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.50712 0.00000 0.00000
|
|
5 5PX -0.82450 0.00000 0.00000 0.38914 0.00000
|
|
6 5PY 0.00000 -0.82450 0.00000 0.00000 0.38914
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 1.88940 0.00000 0.00000 3.00047 0.00000
|
|
9 6PY 0.00000 1.88940 0.00000 0.00000 3.00047
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.07506 0.00000 0.00000 0.64788 0.00000
|
|
12 7PY 0.00000 0.07506 0.00000 0.00000 0.64788
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.83221 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.25560 0.00000 0.00000 0.09737
|
|
18 8D-2 0.25560 0.00000 0.00000 0.09737 0.00000
|
|
19 9D 0 0.00000 0.00000 0.31061 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.38025 0.00000 0.00000 0.79258
|
|
23 9D-2 -0.38025 0.00000 0.00000 0.79258 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.80074 0.00000 0.00000 -0.22738 0.00000
|
|
26 10F-1 0.00000 -0.80074 0.00000 0.00000 -0.22738
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.26384 0.00000 0.00000
|
|
31 2 H 1S 0.00000 -0.69653 -0.12390 0.00000 0.42778
|
|
32 2S 0.00000 -0.53889 -0.22651 0.00000 -2.31285
|
|
33 3S 0.00000 0.18916 0.14855 0.00000 -0.44191
|
|
34 4PX -0.08638 0.00000 0.00000 -0.06271 0.00000
|
|
35 4PY 0.00000 0.62942 0.61368 0.00000 -0.01483
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX -0.39500 0.00000 0.00000 -1.10580 0.00000
|
|
38 5PY 0.00000 -0.38934 0.05665 0.00000 1.68565
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.11384 0.24031 0.00000 0.59127
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.62267 0.54534 0.00000 0.57668
|
|
44 6D-2 0.61772 0.00000 0.00000 0.97475 0.00000
|
|
45 3 H 1S -0.60322 0.34827 -0.12390 0.37047 -0.21389
|
|
46 2S -0.46670 0.26945 -0.22651 -2.00298 1.15642
|
|
47 3S 0.16382 -0.09458 0.14855 -0.38270 0.22095
|
|
48 4PX 0.45047 -0.30995 0.53146 -0.02680 -0.02074
|
|
49 4PY -0.30995 0.09257 -0.30684 -0.02074 -0.05074
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.39076 -0.00245 0.04906 0.98779 -1.20873
|
|
52 5PY -0.00245 -0.39358 -0.02832 -1.20873 -0.40794
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 -0.09859 0.05692 0.24031 0.51205 -0.29563
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.53711 0.30763 -0.27267 0.17237 0.87523
|
|
58 6D-2 -0.31257 0.53711 0.47228 0.67620 0.17237
|
|
59 4 H 1S 0.60322 0.34827 -0.12390 -0.37047 -0.21389
|
|
60 2S 0.46670 0.26945 -0.22651 2.00298 1.15642
|
|
61 3S -0.16382 -0.09458 0.14855 0.38270 0.22095
|
|
62 4PX 0.45047 0.30995 -0.53146 -0.02680 0.02074
|
|
63 4PY 0.30995 0.09257 -0.30684 0.02074 -0.05074
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.39076 0.00245 -0.04906 0.98779 1.20873
|
|
66 5PY 0.00245 -0.39358 -0.02832 1.20873 -0.40794
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.09859 0.05692 0.24031 -0.51205 -0.29563
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.53711 0.30763 -0.27267 -0.17237 0.87523
|
|
72 6D-2 -0.31257 -0.53711 -0.47228 0.67620 -0.17237
|
|
66 67 68 69 70
|
|
(E")--V (E")--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079
|
|
1 1 C 1S 0.00000 0.00000 0.15993 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.44373 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.87687 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.33465 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.10112 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.10112
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 5.54570 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 5.54570
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.82355 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.82355
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.30064 0.00000 0.00000
|
|
15 8D+1 -0.82807 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.82807 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -1.50830
|
|
18 8D-2 0.00000 0.00000 0.00000 -1.50830 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.21263 0.00000 0.00000
|
|
20 9D+1 -0.58372 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.58372 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.77263
|
|
23 9D-2 0.00000 0.00000 0.00000 -1.77263 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.57401 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.57401
|
|
27 10F+2 0.00000 1.08309 0.00000 0.00000 0.00000
|
|
28 10F-2 1.08309 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 1.36353 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 1.00568 0.00000 -0.36341
|
|
32 2S 0.00000 0.00000 -1.62671 0.00000 -5.37331
|
|
33 3S 0.00000 0.00000 -0.40170 0.00000 -0.14825
|
|
34 4PX 0.00000 0.00000 0.00000 0.06777 0.00000
|
|
35 4PY 0.00000 0.00000 -0.62942 0.00000 1.17914
|
|
36 4PZ 0.00000 0.54136 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.07327 0.00000
|
|
38 5PY 0.00000 0.00000 1.19640 0.00000 2.42635
|
|
39 5PZ 0.00000 0.56486 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.40947 0.00000 0.48998
|
|
41 6D+1 -0.22588 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -1.05357 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.19480 0.00000 0.88327
|
|
44 6D-2 0.00000 0.00000 0.00000 -0.18879 0.00000
|
|
45 3 H 1S 0.00000 0.00000 1.00568 -0.31473 0.18171
|
|
46 2S 0.00000 0.00000 -1.62671 -4.65342 2.68665
|
|
47 3S 0.00000 0.00000 -0.40170 -0.12839 0.07413
|
|
48 4PX 0.00000 0.00000 -0.54510 0.90130 -0.48124
|
|
49 4PY 0.00000 0.00000 0.31471 -0.48124 0.34561
|
|
50 4PZ 0.46884 -0.27068 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 1.03611 1.83808 -1.01891
|
|
52 5PY 0.00000 0.00000 -0.59820 -1.01891 0.66154
|
|
53 5PZ 0.48918 -0.28243 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.40947 0.42433 -0.24499
|
|
55 6D+1 -0.84665 0.35840 0.00000 0.00000 0.00000
|
|
56 6D-1 0.35840 -0.43280 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 -0.09740 -0.46421 0.07923
|
|
58 6D-2 0.00000 0.00000 0.16871 0.61526 -0.46421
|
|
59 4 H 1S 0.00000 0.00000 1.00568 0.31473 0.18171
|
|
60 2S 0.00000 0.00000 -1.62671 4.65342 2.68665
|
|
61 3S 0.00000 0.00000 -0.40170 0.12839 0.07413
|
|
62 4PX 0.00000 0.00000 0.54510 0.90130 0.48124
|
|
63 4PY 0.00000 0.00000 0.31471 0.48124 0.34561
|
|
64 4PZ -0.46884 -0.27068 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 -1.03611 1.83808 1.01891
|
|
66 5PY 0.00000 0.00000 -0.59820 1.01891 0.66154
|
|
67 5PZ -0.48918 -0.28243 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.40947 -0.42433 -0.24499
|
|
69 6D+1 -0.84665 -0.35840 0.00000 0.00000 0.00000
|
|
70 6D-1 -0.35840 -0.43280 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 -0.09740 0.46421 0.07923
|
|
72 6D-2 0.00000 0.00000 -0.16871 0.61526 0.46421
|
|
71 72
|
|
(A2')--V (A1')--V
|
|
Eigenvalues -- 6.54765 13.25132
|
|
1 1 C 1S 0.00000 2.33606
|
|
2 2S 0.00000 11.86477
|
|
3 3S 0.00000 -2.42997
|
|
4 4S 0.00000 5.66728
|
|
5 5PX 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.87520
|
|
15 8D+1 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000
|
|
19 9D 0 0.00000 -2.22519
|
|
20 9D+1 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000
|
|
29 10F+3 2.31212 0.00000
|
|
30 10F-3 0.00000 -1.12190
|
|
31 2 H 1S 0.00000 -0.09720
|
|
32 2S 0.00000 -5.54768
|
|
33 3S 0.00000 -0.73713
|
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34 4PX 0.84289 0.00000
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35 4PY 0.00000 0.58049
|
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36 4PZ 0.00000 0.00000
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37 5PX 0.37391 0.00000
|
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38 5PY 0.00000 2.82728
|
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39 5PZ 0.00000 0.00000
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40 6D 0 0.00000 0.37265
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41 6D+1 0.00000 0.00000
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42 6D-1 0.00000 0.00000
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43 6D+2 0.00000 0.60307
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44 6D-2 -0.92783 0.00000
|
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45 3 H 1S 0.00000 -0.09720
|
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46 2S 0.00000 -5.54768
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47 3S 0.00000 -0.73713
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48 4PX -0.42145 0.50272
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49 4PY -0.72997 -0.29024
|
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50 4PZ 0.00000 0.00000
|
|
51 5PX -0.18696 2.44850
|
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52 5PY -0.32382 -1.41364
|
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53 5PZ 0.00000 0.00000
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54 6D 0 0.00000 0.37265
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55 6D+1 0.00000 0.00000
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56 6D-1 0.00000 0.00000
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57 6D+2 0.80352 -0.30154
|
|
58 6D-2 0.46391 0.52228
|
|
59 4 H 1S 0.00000 -0.09720
|
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60 2S 0.00000 -5.54768
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61 3S 0.00000 -0.73713
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62 4PX -0.42145 -0.50272
|
|
63 4PY 0.72997 -0.29024
|
|
64 4PZ 0.00000 0.00000
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65 5PX -0.18696 -2.44850
|
|
66 5PY 0.32382 -1.41364
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67 5PZ 0.00000 0.00000
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68 6D 0 0.00000 0.37265
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69 6D+1 0.00000 0.00000
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70 6D-1 0.00000 0.00000
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|
71 6D+2 -0.80352 -0.30154
|
|
72 6D-2 0.46391 -0.52228
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99057
|
|
2 2S -0.08796 0.19731
|
|
3 3S 0.02315 0.04201 0.01079
|
|
4 4S -0.03571 0.09793 0.02120 0.04867
|
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5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732
|
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6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000 0.00000 0.00000 0.00000 0.03086
|
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8D 0 0.00174 -0.00565 -0.00124 -0.00281 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00403
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19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00418
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24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00054
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26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000
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31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000
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32 2S -0.01847 0.04519 0.00970 0.02244 0.00000
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33 3S -0.00338 0.00667 0.00140 0.00331 0.00000
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34 4PX 0.00000 0.00000 0.00000 0.00000 0.00111
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35 4PY 0.00197 -0.00403 -0.00085 -0.00200 0.00000
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36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 5PX 0.00000 0.00000 0.00000 0.00000 0.00225
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38 5PY 0.00056 -0.00120 -0.00026 -0.00060 0.00000
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39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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40 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 6D+2 0.00042 -0.00043 -0.00008 -0.00021 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00050
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45 3 H 1S -0.01664 0.04102 0.00880 0.02037 0.03480
|
|
46 2S -0.01847 0.04519 0.00970 0.02244 0.05474
|
|
47 3S -0.00338 0.00667 0.00140 0.00331 0.02098
|
|
48 4PX 0.00171 -0.00349 -0.00074 -0.00173 -0.00233
|
|
49 4PY -0.00099 0.00202 0.00043 0.00100 0.00199
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263
|
|
52 5PY -0.00028 0.00060 0.00013 0.00030 0.00282
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|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D 0 0.00015 -0.00020 -0.00004 -0.00010 -0.00043
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018
|
|
58 6D-2 0.00036 -0.00037 -0.00007 -0.00018 -0.00080
|
|
59 4 H 1S -0.01664 0.04102 0.00880 0.02037 -0.03480
|
|
60 2S -0.01847 0.04519 0.00970 0.02244 -0.05474
|
|
61 3S -0.00338 0.00667 0.00140 0.00331 -0.02098
|
|
62 4PX -0.00171 0.00349 0.00074 0.00173 -0.00233
|
|
63 4PY -0.00099 0.00202 0.00043 0.00100 -0.00199
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|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 5PX -0.00048 0.00104 0.00022 0.00052 -0.00263
|
|
66 5PY -0.00028 0.00060 0.00013 0.00030 -0.00282
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|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00043
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 6D+2 -0.00021 0.00022 0.00004 0.00011 -0.00018
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72 6D-2 -0.00036 0.00037 0.00007 0.00018 -0.00080
|
|
6 7 8 9 10
|
|
6 5PY 0.05732
|
|
7 5PZ 0.00000 0.10033
|
|
8 6PX 0.00000 0.00000 0.08171
|
|
9 6PY 0.06844 0.00000 0.00000 0.08171
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|
10 6PZ 0.00000 0.14125 0.00000 0.00000 0.19885
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11 7PX 0.00000 0.00000 0.03684 0.00000 0.00000
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|
12 7PY 0.03086 0.00000 0.00000 0.03684 0.00000
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13 7PZ 0.00000 0.12790 0.00000 0.00000 0.18005
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14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 -0.00403 0.00000 0.00000 -0.00481 0.00000
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18 8D-2 0.00000 0.00000 -0.00481 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 -0.00418 0.00000 0.00000 -0.00499 0.00000
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23 9D-2 0.00000 0.00000 -0.00499 0.00000 0.00000
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24 10F 0 0.00000 0.00077 0.00000 0.00000 0.00108
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25 10F+1 0.00000 0.00000 -0.00065 0.00000 0.00000
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26 10F-1 -0.00054 0.00000 0.00000 -0.00065 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 2 H 1S 0.04019 0.00000 0.00000 0.04798 0.00000
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32 2S 0.06321 0.00000 0.00000 0.07547 0.00000
|
|
33 3S 0.02423 0.00000 0.00000 0.02893 0.00000
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|
34 4PX 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
35 4PY -0.00348 0.00000 0.00000 -0.00415 0.00000
|
|
36 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398
|
|
37 5PX 0.00000 0.00000 0.00269 0.00000 0.00000
|
|
38 5PY -0.00425 0.00000 0.00000 -0.00508 0.00000
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|
39 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855
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40 6D 0 -0.00050 0.00000 0.00000 -0.00060 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 -0.00120 0.00000 0.00000 -0.00169
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43 6D+2 -0.00091 0.00000 0.00000 -0.00108 0.00000
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44 6D-2 0.00000 0.00000 -0.00060 0.00000 0.00000
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45 3 H 1S -0.02009 0.00000 0.04155 -0.02399 0.00000
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46 2S -0.03160 0.00000 0.06536 -0.03773 0.00000
|
|
47 3S -0.01211 0.00000 0.02505 -0.01446 0.00000
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48 4PX 0.00199 0.00000 -0.00278 0.00237 0.00000
|
|
49 4PY -0.00004 0.00000 0.00237 -0.00004 0.00000
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|
50 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398
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|
51 5PX 0.00282 0.00000 -0.00314 0.00336 0.00000
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52 5PY 0.00063 0.00000 0.00336 0.00075 0.00000
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|
53 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855
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54 6D 0 0.00025 0.00000 -0.00052 0.00030 0.00000
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55 6D+1 0.00000 -0.00104 0.00000 0.00000 -0.00147
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56 6D-1 0.00000 0.00060 0.00000 0.00000 0.00085
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57 6D+2 -0.00060 0.00000 0.00021 -0.00072 0.00000
|
|
58 6D-2 0.00018 0.00000 -0.00096 0.00021 0.00000
|
|
59 4 H 1S -0.02009 0.00000 -0.04155 -0.02399 0.00000
|
|
60 2S -0.03160 0.00000 -0.06536 -0.03773 0.00000
|
|
61 3S -0.01211 0.00000 -0.02505 -0.01446 0.00000
|
|
62 4PX -0.00199 0.00000 -0.00278 -0.00237 0.00000
|
|
63 4PY -0.00004 0.00000 -0.00237 -0.00004 0.00000
|
|
64 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398
|
|
65 5PX -0.00282 0.00000 -0.00314 -0.00336 0.00000
|
|
66 5PY 0.00063 0.00000 -0.00336 0.00075 0.00000
|
|
67 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855
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|
68 6D 0 0.00025 0.00000 0.00052 0.00030 0.00000
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69 6D+1 0.00000 0.00104 0.00000 0.00000 0.00147
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|
70 6D-1 0.00000 0.00060 0.00000 0.00000 0.00085
|
|
71 6D+2 -0.00060 0.00000 -0.00021 -0.00072 0.00000
|
|
72 6D-2 -0.00018 0.00000 -0.00096 -0.00021 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.01661
|
|
12 7PY 0.00000 0.01661
|
|
13 7PZ 0.00000 0.00000 0.16303
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00016
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 -0.00217 0.00000 0.00000 0.00000
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18 8D-2 -0.00217 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 -0.00225 0.00000 0.00000 0.00000
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23 9D-2 -0.00225 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00098 0.00000 0.00000
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25 10F+1 -0.00029 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 -0.00029 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00010 0.00000
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31 2 H 1S 0.00000 0.02163 0.00000 -0.00118 0.00000
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32 2S 0.00000 0.03403 0.00000 -0.00129 0.00000
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33 3S 0.00000 0.01304 0.00000 -0.00019 0.00000
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34 4PX 0.00060 0.00000 0.00000 0.00000 0.00000
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35 4PY 0.00000 -0.00187 0.00000 0.00012 0.00000
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36 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000
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37 5PX 0.00121 0.00000 0.00000 0.00000 0.00000
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38 5PY 0.00000 -0.00229 0.00000 0.00003 0.00000
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39 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000
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40 6D 0 0.00000 -0.00027 0.00000 0.00001 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 0.00000 -0.00153 0.00000 0.00000
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43 6D+2 0.00000 -0.00049 0.00000 0.00001 0.00000
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44 6D-2 -0.00027 0.00000 0.00000 0.00000 0.00000
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45 3 H 1S 0.01874 -0.01082 0.00000 -0.00118 0.00000
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46 2S 0.02947 -0.01701 0.00000 -0.00129 0.00000
|
|
47 3S 0.01129 -0.00652 0.00000 -0.00019 0.00000
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48 4PX -0.00125 0.00107 0.00000 0.00010 0.00000
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49 4PY 0.00107 -0.00002 0.00000 -0.00006 0.00000
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50 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000
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51 5PX -0.00141 0.00152 0.00000 0.00003 0.00000
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52 5PY 0.00152 0.00034 0.00000 -0.00002 0.00000
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53 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000
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54 6D 0 -0.00023 0.00013 0.00000 0.00001 0.00000
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55 6D+1 0.00000 0.00000 -0.00133 0.00000 0.00000
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56 6D-1 0.00000 0.00000 0.00077 0.00000 0.00000
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57 6D+2 0.00009 -0.00032 0.00000 -0.00001 0.00000
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58 6D-2 -0.00043 0.00009 0.00000 0.00001 0.00000
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59 4 H 1S -0.01874 -0.01082 0.00000 -0.00118 0.00000
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60 2S -0.02947 -0.01701 0.00000 -0.00129 0.00000
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61 3S -0.01129 -0.00652 0.00000 -0.00019 0.00000
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62 4PX -0.00125 -0.00107 0.00000 -0.00010 0.00000
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63 4PY -0.00107 -0.00002 0.00000 -0.00006 0.00000
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64 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000
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65 5PX -0.00141 -0.00152 0.00000 -0.00003 0.00000
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66 5PY -0.00152 0.00034 0.00000 -0.00002 0.00000
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67 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000
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68 6D 0 0.00023 0.00013 0.00000 0.00001 0.00000
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69 6D+1 0.00000 0.00000 0.00133 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00077 0.00000 0.00000
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71 6D+2 -0.00009 -0.00032 0.00000 -0.00001 0.00000
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72 6D-2 -0.00043 -0.00009 0.00000 -0.00001 0.00000
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16 17 18 19 20
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16 8D-1 0.00000
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17 8D+2 0.00000 0.00028
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18 8D-2 0.00000 0.00000 0.00028
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00013 0.00000
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31 2 H 1S 0.00000 -0.00283 0.00000 -0.00164 0.00000
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32 2S 0.00000 -0.00445 0.00000 -0.00180 0.00000
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33 3S 0.00000 -0.00170 0.00000 -0.00027 0.00000
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34 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000
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35 4PY 0.00000 0.00024 0.00000 0.00016 0.00000
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36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
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48 4PX 0.00000 -0.00014 0.00016 0.00014 0.00000
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49 4PY 0.00000 0.00000 -0.00014 -0.00008 0.00000
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 -0.00020 0.00018 0.00004 0.00000
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52 5PY 0.00000 -0.00004 -0.00020 -0.00002 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
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60 2S 0.00000 0.00222 0.00385 -0.00180 0.00000
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61 3S 0.00000 0.00085 0.00148 -0.00027 0.00000
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62 4PX 0.00000 0.00014 0.00016 -0.00014 0.00000
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63 4PY 0.00000 0.00000 0.00014 -0.00008 0.00000
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67 5PZ 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 -0.00039 -0.00060
|
|
69 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00001 0.00000 0.00036 0.00055
|
|
72 6D-2 0.00000 0.00000 0.00001 0.00063 0.00095
|
|
61 62 63 64 65
|
|
61 3S 0.01047
|
|
62 4PX 0.00139 0.00023
|
|
63 4PY 0.00080 0.00012 0.00009
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00008
|
|
65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026
|
|
66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004
|
|
72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005
|
|
66 67 68 69 70
|
|
66 5PY 0.00015
|
|
67 5PZ 0.00000 0.00037
|
|
68 6D 0 -0.00002 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00006 0.00000 0.00001
|
|
70 6D-1 0.00000 0.00004 0.00000 0.00001 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000
|
|
71 72
|
|
71 6D+2 0.00001
|
|
72 6D-2 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99057
|
|
2 2S -0.08796 0.19731
|
|
3 3S 0.02315 0.04201 0.01079
|
|
4 4S -0.03571 0.09793 0.02120 0.04867
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03086
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00174 -0.00565 -0.00124 -0.00281 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00403
|
|
19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000
|
|
31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000
|
|
32 2S -0.01847 0.04519 0.00970 0.02244 0.00000
|
|
33 3S -0.00338 0.00667 0.00140 0.00331 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
35 4PY 0.00197 -0.00403 -0.00085 -0.00200 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00225
|
|
38 5PY 0.00056 -0.00120 -0.00026 -0.00060 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00042 -0.00043 -0.00008 -0.00021 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
45 3 H 1S -0.01664 0.04102 0.00880 0.02037 0.03480
|
|
46 2S -0.01847 0.04519 0.00970 0.02244 0.05474
|
|
47 3S -0.00338 0.00667 0.00140 0.00331 0.02098
|
|
48 4PX 0.00171 -0.00349 -0.00074 -0.00173 -0.00233
|
|
49 4PY -0.00099 0.00202 0.00043 0.00100 0.00199
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263
|
|
52 5PY -0.00028 0.00060 0.00013 0.00030 0.00282
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00015 -0.00020 -0.00004 -0.00010 -0.00043
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018
|
|
58 6D-2 0.00036 -0.00037 -0.00007 -0.00018 -0.00080
|
|
59 4 H 1S -0.01664 0.04102 0.00880 0.02037 -0.03480
|
|
60 2S -0.01847 0.04519 0.00970 0.02244 -0.05474
|
|
61 3S -0.00338 0.00667 0.00140 0.00331 -0.02098
|
|
62 4PX -0.00171 0.00349 0.00074 0.00173 -0.00233
|
|
63 4PY -0.00099 0.00202 0.00043 0.00100 -0.00199
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00048 0.00104 0.00022 0.00052 -0.00263
|
|
66 5PY -0.00028 0.00060 0.00013 0.00030 -0.00282
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00043
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.00021 0.00022 0.00004 0.00011 -0.00018
|
|
72 6D-2 -0.00036 0.00037 0.00007 0.00018 -0.00080
|
|
6 7 8 9 10
|
|
6 5PY 0.05732
|
|
7 5PZ 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.08171
|
|
9 6PY 0.06844 0.00000 0.00000 0.08171
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.03684 0.00000 0.00000
|
|
12 7PY 0.03086 0.00000 0.00000 0.03684 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00403 0.00000 0.00000 -0.00481 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00481 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00418 0.00000 0.00000 -0.00499 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00499 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
26 10F-1 -0.00054 0.00000 0.00000 -0.00065 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.04019 0.00000 0.00000 0.04798 0.00000
|
|
32 2S 0.06321 0.00000 0.00000 0.07547 0.00000
|
|
33 3S 0.02423 0.00000 0.00000 0.02893 0.00000
|
|
34 4PX 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
35 4PY -0.00348 0.00000 0.00000 -0.00415 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00269 0.00000 0.00000
|
|
38 5PY -0.00425 0.00000 0.00000 -0.00508 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.00050 0.00000 0.00000 -0.00060 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.00091 0.00000 0.00000 -0.00108 0.00000
|
|
44 6D-2 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
45 3 H 1S -0.02009 0.00000 0.04155 -0.02399 0.00000
|
|
46 2S -0.03160 0.00000 0.06536 -0.03773 0.00000
|
|
47 3S -0.01211 0.00000 0.02505 -0.01446 0.00000
|
|
48 4PX 0.00199 0.00000 -0.00278 0.00237 0.00000
|
|
49 4PY -0.00004 0.00000 0.00237 -0.00004 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00282 0.00000 -0.00314 0.00336 0.00000
|
|
52 5PY 0.00063 0.00000 0.00336 0.00075 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00025 0.00000 -0.00052 0.00030 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 -0.00060 0.00000 0.00021 -0.00072 0.00000
|
|
58 6D-2 0.00018 0.00000 -0.00096 0.00021 0.00000
|
|
59 4 H 1S -0.02009 0.00000 -0.04155 -0.02399 0.00000
|
|
60 2S -0.03160 0.00000 -0.06536 -0.03773 0.00000
|
|
61 3S -0.01211 0.00000 -0.02505 -0.01446 0.00000
|
|
62 4PX -0.00199 0.00000 -0.00278 -0.00237 0.00000
|
|
63 4PY -0.00004 0.00000 -0.00237 -0.00004 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00282 0.00000 -0.00314 -0.00336 0.00000
|
|
66 5PY 0.00063 0.00000 -0.00336 0.00075 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00025 0.00000 0.00052 0.00030 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.00060 0.00000 -0.00021 -0.00072 0.00000
|
|
72 6D-2 -0.00018 0.00000 -0.00096 -0.00021 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.01661
|
|
12 7PY 0.00000 0.01661
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00016
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00217 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.00217 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00225 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.00225 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.00029 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
31 2 H 1S 0.00000 0.02163 0.00000 -0.00118 0.00000
|
|
32 2S 0.00000 0.03403 0.00000 -0.00129 0.00000
|
|
33 3S 0.00000 0.01304 0.00000 -0.00019 0.00000
|
|
34 4PX 0.00060 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.00187 0.00000 0.00012 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00121 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.00229 0.00000 0.00003 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.00027 0.00000 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.00049 0.00000 0.00001 0.00000
|
|
44 6D-2 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.01874 -0.01082 0.00000 -0.00118 0.00000
|
|
46 2S 0.02947 -0.01701 0.00000 -0.00129 0.00000
|
|
47 3S 0.01129 -0.00652 0.00000 -0.00019 0.00000
|
|
48 4PX -0.00125 0.00107 0.00000 0.00010 0.00000
|
|
49 4PY 0.00107 -0.00002 0.00000 -0.00006 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.00141 0.00152 0.00000 0.00003 0.00000
|
|
52 5PY 0.00152 0.00034 0.00000 -0.00002 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 -0.00023 0.00013 0.00000 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00009 -0.00032 0.00000 -0.00001 0.00000
|
|
58 6D-2 -0.00043 0.00009 0.00000 0.00001 0.00000
|
|
59 4 H 1S -0.01874 -0.01082 0.00000 -0.00118 0.00000
|
|
60 2S -0.02947 -0.01701 0.00000 -0.00129 0.00000
|
|
61 3S -0.01129 -0.00652 0.00000 -0.00019 0.00000
|
|
62 4PX -0.00125 -0.00107 0.00000 -0.00010 0.00000
|
|
63 4PY -0.00107 -0.00002 0.00000 -0.00006 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00141 -0.00152 0.00000 -0.00003 0.00000
|
|
66 5PY -0.00152 0.00034 0.00000 -0.00002 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00023 0.00013 0.00000 0.00001 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.00009 -0.00032 0.00000 -0.00001 0.00000
|
|
72 6D-2 -0.00043 -0.00009 0.00000 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00028
|
|
18 8D-2 0.00000 0.00000 0.00028
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00031
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
31 2 H 1S 0.00000 -0.00283 0.00000 -0.00164 0.00000
|
|
32 2S 0.00000 -0.00445 0.00000 -0.00180 0.00000
|
|
33 3S 0.00000 -0.00170 0.00000 -0.00027 0.00000
|
|
34 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
35 4PY 0.00000 0.00024 0.00000 0.00016 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
38 5PY 0.00000 0.00030 0.00000 0.00005 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00004 0.00000 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00006 0.00000 0.00002 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00141 -0.00245 -0.00164 0.00000
|
|
46 2S 0.00000 0.00222 -0.00385 -0.00180 0.00000
|
|
47 3S 0.00000 0.00085 -0.00148 -0.00027 0.00000
|
|
48 4PX 0.00000 -0.00014 0.00016 0.00014 0.00000
|
|
49 4PY 0.00000 0.00000 -0.00014 -0.00008 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.00020 0.00018 0.00004 0.00000
|
|
52 5PY 0.00000 -0.00004 -0.00020 -0.00002 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 -0.00002 0.00003 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00004 -0.00001 -0.00001 0.00000
|
|
58 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
|
|
59 4 H 1S 0.00000 0.00141 0.00245 -0.00164 0.00000
|
|
60 2S 0.00000 0.00222 0.00385 -0.00180 0.00000
|
|
61 3S 0.00000 0.00085 0.00148 -0.00027 0.00000
|
|
62 4PX 0.00000 0.00014 0.00016 -0.00014 0.00000
|
|
63 4PY 0.00000 0.00000 0.00014 -0.00008 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00020 0.00018 -0.00004 0.00000
|
|
66 5PY 0.00000 -0.00004 0.00020 -0.00002 0.00000
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|
61 62 63 64 65
|
|
61 3S 0.01047
|
|
62 4PX 0.00139 0.00023
|
|
63 4PY 0.00080 0.00012 0.00009
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026
|
|
66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004
|
|
72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005
|
|
66 67 68 69 70
|
|
66 5PY 0.00015
|
|
67 5PZ 0.00000 0.00000
|
|
68 6D 0 -0.00002 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000
|
|
71 72
|
|
71 6D+2 0.00001
|
|
72 6D-2 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98114
|
|
2 2S -0.01818 0.39463
|
|
3 3S 0.02394 0.06427 0.02157
|
|
4 4S -0.01053 0.16351 0.02272 0.09734
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11464
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08371
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01370
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00033 0.01974 0.00186 0.01076 0.00000
|
|
32 2S -0.00289 0.04487 0.00591 0.02612 0.00000
|
|
33 3S -0.00056 0.00737 0.00090 0.00517 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
35 4PY -0.00010 0.00180 0.00031 0.00041 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
38 5PY -0.00018 0.00132 0.00026 0.00041 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 -0.00007 0.00012 0.00004 0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
45 3 H 1S -0.00033 0.01974 0.00186 0.01076 0.00868
|
|
46 2S -0.00289 0.04487 0.00591 0.02612 0.02035
|
|
47 3S -0.00056 0.00737 0.00090 0.00517 0.00299
|
|
48 4PX -0.00007 0.00135 0.00023 0.00031 0.00083
|
|
49 4PY -0.00002 0.00045 0.00008 0.00010 0.00054
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.00014 0.00099 0.00019 0.00030 0.00081
|
|
52 5PY -0.00005 0.00033 0.00006 0.00010 0.00108
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00012
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 -0.00002 0.00003 0.00001 0.00000 0.00001
|
|
58 6D-2 -0.00005 0.00009 0.00003 0.00001 0.00040
|
|
59 4 H 1S -0.00033 0.01974 0.00186 0.01076 0.00868
|
|
60 2S -0.00289 0.04487 0.00591 0.02612 0.02035
|
|
61 3S -0.00056 0.00737 0.00090 0.00517 0.00299
|
|
62 4PX -0.00007 0.00135 0.00023 0.00031 0.00083
|
|
63 4PY -0.00002 0.00045 0.00008 0.00010 0.00054
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00014 0.00099 0.00019 0.00030 0.00081
|
|
66 5PY -0.00005 0.00033 0.00006 0.00010 0.00108
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00012
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 -0.00002 0.00003 0.00001 0.00000 0.00001
|
|
72 6D-2 -0.00005 0.00009 0.00003 0.00001 0.00040
|
|
6 7 8 9 10
|
|
6 5PY 0.11464
|
|
7 5PZ 0.00000 0.10033
|
|
8 6PX 0.00000 0.00000 0.16342
|
|
9 6PY 0.08371 0.00000 0.00000 0.16342
|
|
10 6PZ 0.00000 0.08638 0.00000 0.00000 0.19885
|
|
11 7PX 0.00000 0.00000 0.04970 0.00000 0.00000
|
|
12 7PY 0.01370 0.00000 0.00000 0.04970 0.00000
|
|
13 7PZ 0.00000 0.02838 0.00000 0.00000 0.12144
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.01157 0.00000 0.00000 0.04121 0.00000
|
|
32 2S 0.02713 0.00000 0.00000 0.08375 0.00000
|
|
33 3S 0.00399 0.00000 0.00000 0.01629 0.00000
|
|
34 4PX 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
35 4PY 0.00178 0.00000 0.00000 0.00218 0.00000
|
|
36 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069
|
|
37 5PX 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
38 5PY 0.00225 0.00000 0.00000 0.00277 0.00000
|
|
39 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382
|
|
40 6D 0 0.00016 0.00000 0.00000 0.00003 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00023 0.00000 0.00000 0.00043
|
|
43 6D+2 0.00049 0.00000 0.00000 0.00009 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
45 3 H 1S 0.00289 0.00000 0.03090 0.01030 0.00000
|
|
46 2S 0.00678 0.00000 0.06281 0.02094 0.00000
|
|
47 3S 0.00100 0.00000 0.01222 0.00407 0.00000
|
|
48 4PX 0.00054 0.00000 0.00085 0.00089 0.00000
|
|
49 4PY 0.00000 0.00000 0.00089 -0.00001 0.00000
|
|
50 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069
|
|
51 5PX 0.00108 0.00000 0.00058 0.00210 0.00000
|
|
52 5PY 0.00008 0.00000 0.00210 0.00040 0.00000
|
|
53 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382
|
|
54 6D 0 0.00004 0.00000 0.00002 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00017 0.00000 0.00000 0.00032
|
|
56 6D-1 0.00000 0.00006 0.00000 0.00000 0.00011
|
|
57 6D+2 0.00025 0.00000 -0.00004 0.00029 0.00000
|
|
58 6D-2 0.00001 0.00000 0.00019 -0.00004 0.00000
|
|
59 4 H 1S 0.00289 0.00000 0.03090 0.01030 0.00000
|
|
60 2S 0.00678 0.00000 0.06281 0.02094 0.00000
|
|
61 3S 0.00100 0.00000 0.01222 0.00407 0.00000
|
|
62 4PX 0.00054 0.00000 0.00085 0.00089 0.00000
|
|
63 4PY 0.00000 0.00000 0.00089 -0.00001 0.00000
|
|
64 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069
|
|
65 5PX 0.00108 0.00000 0.00058 0.00210 0.00000
|
|
66 5PY 0.00008 0.00000 0.00210 0.00040 0.00000
|
|
67 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382
|
|
68 6D 0 0.00004 0.00000 0.00002 0.00001 0.00000
|
|
69 6D+1 0.00000 0.00017 0.00000 0.00000 0.00032
|
|
70 6D-1 0.00000 0.00006 0.00000 0.00000 0.00011
|
|
71 6D+2 0.00025 0.00000 -0.00004 0.00029 0.00000
|
|
72 6D-2 0.00001 0.00000 0.00019 -0.00004 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.03322
|
|
12 7PY 0.00000 0.03322
|
|
13 7PZ 0.00000 0.00000 0.16303
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00032
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.01463 0.00000 0.00029 0.00000
|
|
32 2S 0.00000 0.04088 0.00000 0.00019 0.00000
|
|
33 3S 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
34 4PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.00004 0.00000 0.00004 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
37 5PX 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.01097 0.00366 0.00000 0.00029 0.00000
|
|
46 2S 0.03066 0.01022 0.00000 0.00019 0.00000
|
|
47 3S 0.01008 0.00336 0.00000 0.00000 0.00000
|
|
48 4PX -0.00010 0.00012 0.00000 0.00003 0.00000
|
|
49 4PY 0.00012 0.00000 0.00000 0.00001 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
51 5PX -0.00054 0.00046 0.00000 0.00000 0.00000
|
|
52 5PY 0.00046 0.00025 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
54 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
57 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
58 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.01097 0.00366 0.00000 0.00029 0.00000
|
|
60 2S 0.03066 0.01022 0.00000 0.00019 0.00000
|
|
61 3S 0.01008 0.00336 0.00000 0.00000 0.00000
|
|
62 4PX -0.00010 0.00012 0.00000 0.00003 0.00000
|
|
63 4PY 0.00012 0.00000 0.00000 0.00001 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
65 5PX -0.00054 0.00046 0.00000 0.00000 0.00000
|
|
66 5PY 0.00046 0.00025 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
71 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
72 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00057
|
|
18 8D-2 0.00000 0.00000 0.00057
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00063
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00031 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00121 0.00000 0.00077 0.00000
|
|
32 2S 0.00000 0.00115 0.00000 0.00072 0.00000
|
|
33 3S 0.00000 0.00006 0.00000 0.00003 0.00000
|
|
34 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
35 4PY 0.00000 0.00014 0.00000 0.00001 0.00000
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
38 5PY 0.00000 0.00003 0.00000 -0.00001 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00030 0.00091 0.00077 0.00000
|
|
46 2S 0.00000 0.00029 0.00086 0.00072 0.00000
|
|
47 3S 0.00000 0.00002 0.00005 0.00003 0.00000
|
|
48 4PX 0.00000 0.00001 0.00008 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.00003 0.00004 -0.00001 0.00000
|
|
52 5PY 0.00000 -0.00002 -0.00003 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.00000 0.00030 0.00091 0.00077 0.00000
|
|
60 2S 0.00000 0.00029 0.00086 0.00072 0.00000
|
|
61 3S 0.00000 0.00002 0.00005 0.00003 0.00000
|
|
62 4PX 0.00000 0.00001 0.00008 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 -0.00003 0.00004 -0.00001 0.00000
|
|
66 5PY 0.00000 -0.00002 -0.00003 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000 0.00061
|
|
23 9D-2 0.00000 0.00000 0.00061
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00001
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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32 2S 0.00000 0.00320 0.00000 0.00000 0.00000
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33 3S 0.00000 0.00032 0.00000 0.00000 0.00000
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34 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000
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35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
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44 6D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
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58 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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60 2S 0.00000 0.00080 0.00240 0.00000 0.00006
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61 3S 0.00000 0.00008 0.00024 0.00000 0.00000
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62 4PX 0.00000 -0.00004 0.00004 0.00000 0.00000
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63 4PY 0.00000 0.00000 -0.00004 0.00000 0.00000
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65 5PX 0.00000 -0.00014 0.00001 0.00000 0.00000
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
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72 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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26 27 28 29 30
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26 10F-1 0.00001
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27 10F+2 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00011
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31 2 H 1S 0.00017 0.00000 0.00000 0.00000 0.00040
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32 2S 0.00008 0.00000 0.00000 0.00000 0.00013
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33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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35 4PY 0.00001 0.00000 0.00000 0.00000 0.00002
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36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 3 H 1S 0.00004 0.00000 0.00000 0.00000 0.00040
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46 2S 0.00002 0.00000 0.00000 0.00000 0.00013
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47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
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49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4 H 1S 0.00004 0.00000 0.00000 0.00000 0.00040
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60 2S 0.00002 0.00000 0.00000 0.00000 0.00013
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61 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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62 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
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63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
|
|
31 2 H 1S 0.07341
|
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32 2S 0.07587 0.16011
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33 3S 0.01372 0.04456 0.02093
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34 4PX 0.00000 0.00000 0.00000 0.00004
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35 4PY 0.00000 0.00000 0.00000 0.00000 0.00059
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36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
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38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035
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39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 3 H 1S -0.00001 -0.00071 -0.00162 0.00000 0.00000
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46 2S -0.00071 -0.00637 -0.00702 0.00004 -0.00007
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47 3S -0.00162 -0.00702 -0.00514 0.00002 -0.00006
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48 4PX 0.00000 -0.00006 -0.00004 0.00000 0.00000
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49 4PY 0.00000 0.00003 0.00001 0.00000 0.00000
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001
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52 5PY 0.00006 0.00031 0.00012 0.00000 0.00001
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000
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58 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
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59 4 H 1S -0.00001 -0.00071 -0.00162 0.00000 0.00000
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60 2S -0.00071 -0.00637 -0.00702 0.00004 -0.00007
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61 3S -0.00162 -0.00702 -0.00514 0.00002 -0.00006
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62 4PX 0.00000 -0.00006 -0.00004 0.00000 0.00000
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63 4PY 0.00000 0.00003 0.00001 0.00000 0.00000
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64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001
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66 5PY 0.00006 0.00031 0.00012 0.00000 0.00001
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67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000
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72 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00008
|
|
37 5PX 0.00000 0.00018
|
|
38 5PY 0.00000 0.00000 0.00065
|
|
39 5PZ 0.00011 0.00000 0.00000 0.00037
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40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 3 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000
|
|
46 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001
|
|
47 3S 0.00000 0.00020 -0.00036 0.00000 0.00000
|
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48 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
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49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
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52 5PY 0.00000 0.00004 0.00002 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
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54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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59 4 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000
|
|
60 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001
|
|
61 3S 0.00000 0.00020 -0.00036 0.00000 0.00000
|
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62 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
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63 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
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64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
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66 5PY 0.00000 0.00004 0.00002 0.00000 0.00000
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67 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
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68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
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|
42 6D-1 0.00000 0.00001
|
|
43 6D+2 0.00000 0.00000 0.00003
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00001
|
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07341
|
|
46 2S 0.00000 0.00000 -0.00002 0.00004 0.07587
|
|
47 3S 0.00000 0.00000 0.00000 0.00001 0.01372
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
60 2S 0.00000 0.00000 -0.00002 0.00004 -0.00071
|
|
61 3S 0.00000 0.00000 0.00000 0.00001 -0.00162
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
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66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.16011
|
|
47 3S 0.04456 0.02093
|
|
48 4PX 0.00000 0.00000 0.00045
|
|
49 4PY 0.00000 0.00000 0.00000 0.00018
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 5PX 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.00071 -0.00162 0.00000 0.00000 0.00000
|
|
60 2S -0.00637 -0.00702 -0.00003 0.00000 0.00000
|
|
61 3S -0.00702 -0.00514 -0.00004 0.00000 0.00000
|
|
62 4PX -0.00003 -0.00004 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX -0.00031 -0.00016 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00053
|
|
52 5PY 0.00000 0.00029
|
|
53 5PZ 0.00000 0.00000 0.00037
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00001
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
60 2S -0.00031 0.00000 0.00000 -0.00001 0.00000
|
|
61 3S -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6D-1 0.00000
|
|
57 6D+2 0.00000 0.00001
|
|
58 6D-2 0.00000 0.00000 0.00003
|
|
59 4 H 1S 0.00000 0.00000 0.00000 0.07341
|
|
60 2S 0.00000 0.00002 0.00000 0.07587 0.16011
|
|
61 3S 0.00000 0.00000 0.00000 0.01372 0.04456
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3S 0.02093
|
|
62 4PX 0.00000 0.00045
|
|
63 4PY 0.00000 0.00000 0.00018
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00008
|
|
65 5PX 0.00000 0.00027 0.00000 0.00000 0.00053
|
|
66 5PY 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 5PY 0.00029
|
|
67 5PZ 0.00000 0.00037
|
|
68 6D 0 0.00000 0.00000 0.00001
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00001
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72
|
|
71 6D+2 0.00001
|
|
72 6D-2 0.00000 0.00003
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96393 0.98196 0.98196 0.00000
|
|
2 2S 0.82998 0.41499 0.41499 0.00000
|
|
3 3S 0.16036 0.08018 0.08018 0.00000
|
|
4 4S 0.40165 0.20083 0.20083 0.00000
|
|
5 5PX 0.28476 0.14238 0.14238 0.00000
|
|
6 5PY 0.28476 0.14238 0.14238 0.00000
|
|
7 5PZ 0.21949 0.21949 0.00000 0.21949
|
|
8 6PX 0.52106 0.26053 0.26053 0.00000
|
|
9 6PY 0.52106 0.26053 0.26053 0.00000
|
|
10 6PZ 0.42150 0.42150 0.00000 0.42150
|
|
11 7PX 0.20114 0.10057 0.10057 0.00000
|
|
12 7PY 0.20114 0.10057 0.10057 0.00000
|
|
13 7PZ 0.32523 0.32523 0.00000 0.32523
|
|
14 8D 0 0.00216 0.00108 0.00108 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00461 0.00231 0.00231 0.00000
|
|
18 8D-2 0.00461 0.00231 0.00231 0.00000
|
|
19 9D 0 0.00542 0.00271 0.00271 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00925 0.00463 0.00463 0.00000
|
|
23 9D-2 0.00925 0.00463 0.00463 0.00000
|
|
24 10F 0 -0.00004 -0.00004 0.00000 -0.00004
|
|
25 10F+1 0.00040 0.00020 0.00020 0.00000
|
|
26 10F-1 0.00040 0.00020 0.00020 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00173 0.00087 0.00087 0.00000
|
|
31 2 H 1S 0.26291 0.13145 0.13145 0.00000
|
|
32 2S 0.48293 0.24147 0.24147 0.00000
|
|
33 3S 0.09826 0.04913 0.04913 0.00000
|
|
34 4PX 0.00091 0.00045 0.00045 0.00000
|
|
35 4PY 0.00722 0.00361 0.00361 0.00000
|
|
36 4PZ 0.00152 0.00152 0.00000 0.00152
|
|
37 5PX 0.00589 0.00295 0.00295 0.00000
|
|
38 5PY 0.00456 0.00228 0.00228 0.00000
|
|
39 5PZ 0.00896 0.00896 0.00000 0.00896
|
|
40 6D 0 0.00018 0.00009 0.00009 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00079 0.00079 0.00000 0.00079
|
|
43 6D+2 0.00062 0.00031 0.00031 0.00000
|
|
44 6D-2 0.00062 0.00031 0.00031 0.00000
|
|
45 3 H 1S 0.26291 0.13145 0.13145 0.00000
|
|
46 2S 0.48293 0.24147 0.24147 0.00000
|
|
47 3S 0.09826 0.04913 0.04913 0.00000
|
|
48 4PX 0.00564 0.00282 0.00282 0.00000
|
|
49 4PY 0.00249 0.00124 0.00124 0.00000
|
|
50 4PZ 0.00152 0.00152 0.00000 0.00152
|
|
51 5PX 0.00489 0.00245 0.00245 0.00000
|
|
52 5PY 0.00556 0.00278 0.00278 0.00000
|
|
53 5PZ 0.00896 0.00896 0.00000 0.00896
|
|
54 6D 0 0.00018 0.00009 0.00009 0.00000
|
|
55 6D+1 0.00060 0.00060 0.00000 0.00060
|
|
56 6D-1 0.00020 0.00020 0.00000 0.00020
|
|
57 6D+2 0.00062 0.00031 0.00031 0.00000
|
|
58 6D-2 0.00062 0.00031 0.00031 0.00000
|
|
59 4 H 1S 0.26291 0.13145 0.13145 0.00000
|
|
60 2S 0.48293 0.24147 0.24147 0.00000
|
|
61 3S 0.09826 0.04913 0.04913 0.00000
|
|
62 4PX 0.00564 0.00282 0.00282 0.00000
|
|
63 4PY 0.00249 0.00124 0.00124 0.00000
|
|
64 4PZ 0.00152 0.00152 0.00000 0.00152
|
|
65 5PX 0.00489 0.00245 0.00245 0.00000
|
|
66 5PY 0.00556 0.00278 0.00278 0.00000
|
|
67 5PZ 0.00896 0.00896 0.00000 0.00896
|
|
68 6D 0 0.00018 0.00009 0.00009 0.00000
|
|
69 6D+1 0.00060 0.00060 0.00000 0.00060
|
|
70 6D-1 0.00020 0.00020 0.00000 0.00020
|
|
71 6D+2 0.00062 0.00031 0.00031 0.00000
|
|
72 6D-2 0.00062 0.00031 0.00031 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 5.136924 0.412313 0.412313 0.412313
|
|
2 H 0.412313 0.525739 -0.031336 -0.031336
|
|
3 H 0.412313 -0.031336 0.525739 -0.031336
|
|
4 H 0.412313 -0.031336 -0.031336 0.525739
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.934631 0.010516 0.010516 0.010516
|
|
2 H 0.010516 0.000672 0.000043 0.000043
|
|
3 H 0.010516 0.000043 0.000672 0.000043
|
|
4 H 0.010516 0.000043 0.000043 0.000672
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.373862 0.966180
|
|
2 H 0.124621 0.011273
|
|
3 H 0.124621 0.011273
|
|
4 H 0.124621 0.011273
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 29.9060
|
|
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= -7.1959 YY= -7.1959 ZZ= -8.9847
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5963 YY= 0.5963 ZZ= -1.1925
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9231 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -0.9231 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.5446 YYYY= -14.5446 ZZZZ= -10.6184 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.8482 XXZZ= -4.6147 YYZZ= -4.6147
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.656591225709D+00 E-N=-1.110542591166D+02 KE= 3.950786886534D+01
|
|
Symmetry A1 KE= 3.648195818683D+01
|
|
Symmetry A2 KE= 5.739276735325D-20
|
|
Symmetry B1 KE= 1.937158823555D+00
|
|
Symmetry B2 KE= 1.088751854958D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1')--O -11.233498 16.020776
|
|
2 (A1')--O -0.939428 1.251623
|
|
3 (E')--O -0.582750 0.968579
|
|
4 (E')--O -0.582750 0.968579
|
|
5 (A2")--O -0.374519 1.088752
|
|
6 (A1')--V 0.149985 0.431342
|
|
7 (E')--V 0.222185 0.423360
|
|
8 (E')--V 0.222185 0.423360
|
|
9 (E')--V 0.375104 0.561574
|
|
10 (E')--V 0.375104 0.561574
|
|
11 (A2")--V 0.443543 0.974545
|
|
12 (A1')--V 0.483776 0.856964
|
|
13 (A1')--V 0.621500 1.508583
|
|
14 (E')--V 0.663540 1.438346
|
|
15 (E')--V 0.663540 1.438346
|
|
16 (E")--V 0.731306 1.005445
|
|
17 (E")--V 0.731306 1.005445
|
|
18 (A2')--V 1.026155 1.187338
|
|
19 (A1')--V 1.067257 1.287293
|
|
20 (E')--V 1.089532 1.440778
|
|
21 (E')--V 1.089532 1.440778
|
|
22 (A2")--V 1.155432 1.406520
|
|
23 (E")--V 1.267470 1.415759
|
|
24 (E")--V 1.267470 1.415759
|
|
25 (E')--V 1.442480 1.734446
|
|
26 (E')--V 1.442480 1.734446
|
|
27 (E')--V 1.544652 2.160890
|
|
28 (E')--V 1.544652 2.160890
|
|
29 (A1')--V 1.812061 3.240144
|
|
30 (A1')--V 2.366753 3.713811
|
|
31 (A2")--V 2.387971 5.075816
|
|
32 (E')--V 2.537767 3.414847
|
|
33 (E')--V 2.537767 3.414847
|
|
34 (E')--V 2.842294 4.625056
|
|
35 (E')--V 2.842294 4.625056
|
|
36 (E")--V 2.908059 3.614323
|
|
37 (E")--V 2.908059 3.614323
|
|
38 (A2')--V 3.162039 3.726635
|
|
39 (A2")--V 3.193246 3.754004
|
|
40 (E')--V 3.220119 4.124610
|
|
41 (E')--V 3.231728 4.124610
|
|
42 (A1')--V 3.231728 4.242092
|
|
43 (E")--V 3.276811 3.962681
|
|
44 (E")--V 3.276811 3.962681
|
|
45 (A1")--V 3.494679 3.761898
|
|
46 (A1')--V 3.535938 4.135222
|
|
47 (E')--V 3.682026 4.752749
|
|
48 (E')--V 3.682026 4.752749
|
|
49 (E")--V 3.910977 4.362701
|
|
50 (E")--V 3.910977 4.362701
|
|
51 (E')--V 3.952371 4.390573
|
|
52 (E')--V 3.952371 4.390573
|
|
53 (A2')--V 4.163020 4.500694
|
|
54 (A1')--V 4.210127 4.629607
|
|
55 (A2")--V 4.217176 4.701147
|
|
56 (E')--V 4.273553 4.829324
|
|
57 (E')--V 4.273553 4.829324
|
|
58 (E")--V 4.400851 4.790064
|
|
59 (E")--V 4.400851 4.790064
|
|
60 (A2")--V 4.992455 5.399876
|
|
61 (E')--V 5.171916 6.142924
|
|
62 (E')--V 5.171916 6.142924
|
|
63 (A1')--V 5.200726 8.033398
|
|
64 (E')--V 5.214167 5.885415
|
|
65 (E')--V 5.214167 5.885415
|
|
66 (E")--V 5.292222 5.933673
|
|
67 (E")--V 5.292222 5.933673
|
|
68 (A1')--V 5.903292 7.016594
|
|
69 (E')--V 6.020792 7.127270
|
|
70 (E')--V 6.020792 7.127270
|
|
71 (A2')--V 6.547647 7.158662
|
|
72 (A1')--V 13.251319 30.383654
|
|
Total kinetic energy from orbitals= 4.059662072030D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.551839 -0.551839 1.103678
|
|
2 Atom -0.065728 0.061580 0.004148
|
|
3 Atom 0.029753 -0.033901 0.004148
|
|
4 Atom 0.029753 -0.033901 0.004148
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom -0.055126 0.000000 0.000000
|
|
4 Atom 0.055126 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.5518 -74.052 -26.423 -24.701 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 0.0000 1.0000 0.0000
|
|
Bcc 1.1037 148.103 52.847 49.402 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0657 -35.069 -12.514 -11.698 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
|
|
Bcc 0.0616 32.856 11.724 10.960 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.0657 -35.069 -12.514 -11.698 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
|
|
Bcc 0.0616 32.856 11.724 10.960 0.8660 -0.5000 0.0000
|
|
|
|
Baa -0.0657 -35.069 -12.514 -11.698 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000
|
|
Bcc 0.0616 32.856 11.724 10.960 0.8660 0.5000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3(2)\LOOS\26-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,1
|
|
,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09Re
|
|
vD.01\State=2-A2"\HF=-39.5728452\MP2=-39.735994\MP3=-39.754205\PUHF=-3
|
|
9.5728452\PMP2-0=-39.735994\MP4SDQ=-39.7559181\CCSD=-39.7561412\CCSD(T
|
|
)=-39.7609405\RMSD=9.197e-10\PG=D03H [O(C1),3C2(H1)]\\@
|
|
|
|
|
|
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW
|
|
IGNORANCE IN THE TRADITIONAL SENSE,
|
|
BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE.
|
|
|
|
-- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974
|
|
Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds.
|
|
File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 17:22:23 2019.
|