4725 lines
309 KiB
Plaintext
4725 lines
309 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyrrole_CCSDT.inp
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Output=pyrrole_CCSDT.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145078/Gau-7944.inp" -scrdir="/mnt/beegfs/tmpdir/1145078/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7945.
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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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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-----------------------------------
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#p CCSD(T)/cc-pvdz pop=full unit=au
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-----------------------------------
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1/20=1,38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=9,16=1,25=1,30=1/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=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 Nov 3 21:07:45 2020, MaxMem= 0 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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-------
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pyrrole
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-------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0. 2.11925 0.62677
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C 0. -2.11925 0.62677
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C 0. 1.34569 -1.85507
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C 0. -1.34569 -1.85507
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N 0. 0. 2.10934
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H 0. 0. 4.00257
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H 0. 3.97648 1.4483
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H 0. -3.97648 1.4483
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H 0. 2.56727 -3.47837
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H 0. -2.56727 -3.47837
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NAtoms= 10 NQM= 10 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 5 6 7 8 9 10
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IAtWgt= 12 12 12 12 14 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 2 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 21:07:45 2020, MaxMem= 33554432 cpu: 0.5
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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 1.121457 0.331670
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2 6 0 0.000000 -1.121457 0.331670
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3 6 0 0.000000 0.712108 -0.981660
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4 6 0 0.000000 -0.712108 -0.981660
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5 7 0 0.000000 0.000000 1.116217
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6 1 0 0.000000 0.000000 2.118071
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7 1 0 0.000000 2.104265 0.766408
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8 1 0 0.000000 -2.104265 0.766408
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9 1 0 0.000000 1.358538 -1.840675
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10 1 0 0.000000 -1.358538 -1.840675
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.242914 0.000000
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3 C 1.375647 2.255393 0.000000
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4 C 2.255393 1.375647 1.424215 0.000000
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5 N 1.368641 1.368641 2.215442 2.215442 0.000000
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6 H 2.109240 2.109240 3.180476 3.180476 1.001854
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7 H 1.074667 3.254885 2.234691 3.314770 2.133142
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8 H 3.254885 1.074667 3.314770 2.234691 2.133142
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9 H 2.185244 3.296887 1.075072 2.241759 3.254049
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10 H 3.296887 2.185244 2.241759 1.075072 3.254049
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6 7 8 9 10
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6 H 0.000000
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7 H 2.500984 0.000000
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8 H 2.500984 4.208530 0.000000
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9 H 4.185367 2.711640 4.334500 0.000000
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10 H 4.185367 4.334500 2.711640 2.717077 0.000000
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Stoichiometry C4H5N
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Framework group C2V[C2(NH),SGV(C4H4)]
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Deg. of freedom 9
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Full point group C2V NOp 4
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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 1.121457 0.332138
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2 6 0 0.000000 -1.121457 0.332138
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3 6 0 0.000000 0.712108 -0.981193
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4 6 0 0.000000 -0.712108 -0.981193
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5 7 0 0.000000 0.000000 1.116684
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6 1 0 0.000000 0.000000 2.118538
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7 1 0 0.000000 2.104265 0.766876
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8 1 0 0.000000 -2.104265 0.766876
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9 1 0 0.000000 1.358538 -1.840208
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10 1 0 0.000000 -1.358538 -1.840208
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---------------------------------------------------------------------
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Rotational constants (GHZ): 9.1887750 9.0651993 4.5632844
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Leave Link 202 at Tue Nov 3 21:07:46 2020, MaxMem= 33554432 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 135 were deleted.
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There are 41 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 symmetry adapted basis functions of A1 symmetry.
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There are 11 symmetry adapted basis functions of A2 symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 32 symmetry adapted basis functions of B2 symmetry.
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95 basis functions, 200 primitive gaussians, 100 cartesian basis functions
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18 alpha electrons 18 beta electrons
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nuclear repulsion energy 161.2755759498 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= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 1 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 21:07:47 2020, MaxMem= 33554432 cpu: 0.4
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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= 95 RedAO= T EigKep= 8.65D-04 NBF= 38 11 14 32
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NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 14 32
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Leave Link 302 at Tue Nov 3 21:08:04 2020, MaxMem= 33554432 cpu: 16.8
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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 Nov 3 21:08:06 2020, MaxMem= 33554432 cpu: 1.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -209.131204404196
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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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
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(A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2)
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Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1)
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(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2)
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(B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1)
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(A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1)
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(A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2)
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(A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1)
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(B2) (B2) (A1) (A1) (B2) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Tue Nov 3 21:08:19 2020, MaxMem= 33554432 cpu: 12.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Closed 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 ints in memory in symmetry-blocked form, NReq=13203992.
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IVT= 50352 IEndB= 50352 NGot= 33554432 MDV= 30749616
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LenX= 30749616 LenY= 30739175
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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= 4560 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= -208.600997367373
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DIIS: error= 5.01D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -208.600997367373 IErMin= 1 ErrMin= 5.01D-02
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ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01
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IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-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= 0.395 Goal= None Shift= 0.000
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GapD= 0.395 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=6.74D-03 MaxDP=1.13D-01 OVMax= 1.62D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -208.721569577146 Delta-E= -0.120572209773 Rises=F Damp=T
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DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -208.721569577146 IErMin= 2 ErrMin= 1.87D-02
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ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-02 BMatP= 2.43D-01
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IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
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Coeff-Com: -0.489D+00 0.149D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.397D+00 0.140D+01
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Gap= 0.474 Goal= None Shift= 0.000
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RMSDP=2.84D-03 MaxDP=2.74D-02 DE=-1.21D-01 OVMax= 5.34D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -208.827395558947 Delta-E= -0.105825981801 Rises=F Damp=F
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DIIS: error= 3.17D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -208.827395558947 IErMin= 3 ErrMin= 3.17D-03
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ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 4.18D-02
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IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
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Coeff-Com: -0.750D-01 0.116D+00 0.959D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.726D-01 0.112D+00 0.961D+00
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Gap= 0.472 Goal= None Shift= 0.000
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RMSDP=4.13D-04 MaxDP=6.77D-03 DE=-1.06D-01 OVMax= 1.85D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -208.828398384332 Delta-E= -0.001002825385 Rises=F Damp=F
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DIIS: error= 1.27D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -208.828398384332 IErMin= 4 ErrMin= 1.27D-03
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ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.87D-04
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IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02
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Coeff-Com: -0.656D-02-0.992D-02 0.267D+00 0.750D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.648D-02-0.979D-02 0.263D+00 0.753D+00
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Gap= 0.471 Goal= None Shift= 0.000
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RMSDP=1.48D-04 MaxDP=2.23D-03 DE=-1.00D-03 OVMax= 4.92D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -208.828567373618 Delta-E= -0.000168989286 Rises=F Damp=F
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DIIS: error= 5.80D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -208.828567373618 IErMin= 5 ErrMin= 5.80D-04
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ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.50D-04
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IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
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Coeff-Com: 0.830D-02-0.147D-01-0.847D-01 0.560D-01 0.104D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.825D-02-0.146D-01-0.842D-01 0.557D-01 0.103D+01
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
RMSDP=8.06D-05 MaxDP=1.85D-03 DE=-1.69D-04 OVMax= 4.16D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -208.828604823684 Delta-E= -0.000037450066 Rises=F Damp=F
|
|
DIIS: error= 2.00D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -208.828604823684 IErMin= 6 ErrMin= 2.00D-04
|
|
ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.24D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
|
|
Coeff-Com: 0.706D-03 0.485D-03-0.127D-01-0.115D+00-0.110D+00 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.705D-03 0.484D-03-0.127D-01-0.114D+00-0.110D+00 0.124D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=4.02D-05 MaxDP=6.91D-04 DE=-3.75D-05 OVMax= 1.99D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -208.828613307932 Delta-E= -0.000008484248 Rises=F Damp=F
|
|
DIIS: error= 6.94D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -208.828613307932 IErMin= 7 ErrMin= 6.94D-05
|
|
ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01
|
|
Coeff-Com: 0.116D+01
|
|
Coeff: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01
|
|
Coeff: 0.116D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.48D-05 MaxDP=3.98D-04 DE=-8.48D-06 OVMax= 7.72D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -208.828614516760 Delta-E= -0.000001208828 Rises=F Damp=F
|
|
DIIS: error= 2.42D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -208.828614516760 IErMin= 8 ErrMin= 2.42D-05
|
|
ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 2.63D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00
|
|
Coeff-Com: 0.189D+00 0.107D+01
|
|
Coeff: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00
|
|
Coeff: 0.189D+00 0.107D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=7.03D-06 MaxDP=1.35D-04 DE=-1.21D-06 OVMax= 3.63D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -208.828614690805 Delta-E= -0.000000174046 Rises=F Damp=F
|
|
DIIS: error= 2.63D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -208.828614690805 IErMin= 9 ErrMin= 2.63D-06
|
|
ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 5.58D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01
|
|
Coeff-Com: -0.712D-01-0.383D+00 0.137D+01
|
|
Coeff: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01
|
|
Coeff: -0.712D-01-0.383D+00 0.137D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=8.50D-07 MaxDP=1.04D-05 DE=-1.74D-07 OVMax= 3.28D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -208.828614693393 Delta-E= -0.000000002587 Rises=F Damp=F
|
|
DIIS: error= 9.48D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -208.828614693393 IErMin=10 ErrMin= 9.48D-07
|
|
ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 8.65D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01
|
|
Coeff-Com: 0.210D-01 0.765D-01-0.456D+00 0.138D+01
|
|
Coeff: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01
|
|
Coeff: 0.210D-01 0.765D-01-0.456D+00 0.138D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-07 MaxDP=2.60D-06 DE=-2.59D-09 OVMax= 7.68D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -208.828614693552 Delta-E= -0.000000000160 Rises=F Damp=F
|
|
DIIS: error= 2.23D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -208.828614693552 IErMin=11 ErrMin= 2.23D-07
|
|
ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 5.80D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02
|
|
Coeff-Com: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01
|
|
Coeff: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02
|
|
Coeff: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=5.03D-08 MaxDP=6.94D-07 DE=-1.60D-10 OVMax= 1.29D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -208.828614693557 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 2.49D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -208.828614693557 IErMin=12 ErrMin= 2.49D-08
|
|
ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 2.77D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02
|
|
Coeff-Com: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01
|
|
Coeff: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02
|
|
Coeff: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=7.96D-09 MaxDP=1.06D-07 DE=-4.26D-12 OVMax= 2.50D-07
|
|
|
|
SCF Done: E(RHF) = -208.828614694 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.80D-08 -V/T= 2.0009
|
|
KE= 2.086390875213D+02 PE=-8.097762496433D+02 EE= 2.310329714786D+02
|
|
Leave Link 502 at Tue Nov 3 21:10:48 2020, MaxMem= 33554432 cpu: 148.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.06D-04
|
|
Largest core mixing into a valence orbital is 5.58D-05
|
|
Range of M.O.s used for correlation: 6 95
|
|
NBasis= 95 NAE= 18 NBE= 18 NFC= 5 NFV= 0
|
|
NROrb= 90 NOA= 13 NOB= 13 NVA= 77 NVB= 77
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12317862D+02
|
|
|
|
Leave Link 801 at Tue Nov 3 21:10:53 2020, MaxMem= 33554432 cpu: 4.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 13 LenV= 33177690
|
|
LASXX= 1106042 LTotXX= 1106042 LenRXX= 2255313
|
|
LTotAB= 1149271 MaxLAS= 3240900 LenRXY= 0
|
|
NonZer= 3361355 LenScr= 5308416 LnRSAI= 3240900
|
|
LnScr1= 5308416 LExtra= 0 Total= 16113045
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 13.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3392041815D-01 E2= -0.9176285248D-01
|
|
alpha-beta T2 = 0.1814748484D+00 E2= -0.5121962455D+00
|
|
beta-beta T2 = 0.3392041815D-01 E2= -0.9176285248D-01
|
|
ANorm= 0.1117727912D+01
|
|
E2 = -0.6957219505D+00 EUMP2 = -0.20952433664407D+03
|
|
Leave Link 804 at Tue Nov 3 21:15:25 2020, MaxMem= 33554432 cpu: 271.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using DD3R+UMP44R for 1st iteration, S=T.
|
|
Using DD4RQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13155188.
|
|
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= 4560 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= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.17669095D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2485244D+00 conv= 1.00D-05.
|
|
RLE energy= -0.7029183950
|
|
E3= -0.24881158D-01 EUMP3= -0.20954921780D+03
|
|
E4(DQ)= 0.26583337D-03 UMP4(DQ)= -0.20954895197D+03
|
|
E4(SDQ)= -0.48754903D-02 UMP4(SDQ)= -0.20955409329D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.70284473 E(Corr)= -209.53145942
|
|
NORM(A)= 0.11207413D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.9164713D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7246386838
|
|
DE(Corr)= -0.72203338 E(CORR)= -209.55064807 Delta=-1.92D-02
|
|
NORM(A)= 0.11306967D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1610301D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7254322004
|
|
DE(Corr)= -0.72403833 E(CORR)= -209.55265303 Delta=-2.00D-03
|
|
NORM(A)= 0.11323662D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.8388378D-02 conv= 1.00D-05.
|
|
RLE energy= -0.7256481627
|
|
DE(Corr)= -0.72553975 E(CORR)= -209.55415444 Delta=-1.50D-03
|
|
NORM(A)= 0.11328840D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.0483563D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7257315596
|
|
DE(Corr)= -0.72569663 E(CORR)= -209.55431133 Delta=-1.57D-04
|
|
NORM(A)= 0.11330304D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7956286D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7256991113
|
|
DE(Corr)= -0.72571255 E(CORR)= -209.55432725 Delta=-1.59D-05
|
|
NORM(A)= 0.11330346D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2397204D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7257087946
|
|
DE(Corr)= -0.72571362 E(CORR)= -209.55432831 Delta=-1.07D-06
|
|
NORM(A)= 0.11330446D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.9101772D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7257088839
|
|
DE(Corr)= -0.72571044 E(CORR)= -209.55432513 Delta= 3.18D-06
|
|
NORM(A)= 0.11330465D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.8807633D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7257123179
|
|
DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-1.71D-06
|
|
NORM(A)= 0.11330483D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0104993D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7257123225
|
|
DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-3.36D-13
|
|
NORM(A)= 0.11330489D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.4935839D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7257127507
|
|
DE(Corr)= -0.72571268 E(CORR)= -209.55432738 Delta=-5.42D-07
|
|
NORM(A)= 0.11330492D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.4171103D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7257128225
|
|
DE(Corr)= -0.72571276 E(CORR)= -209.55432745 Delta=-7.82D-08
|
|
NORM(A)= 0.11330494D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.6472411D-06 conv= 1.00D-05.
|
|
RLE energy= -0.7257128450
|
|
DE(Corr)= -0.72571283 E(CORR)= -209.55432753 Delta=-7.04D-08
|
|
NORM(A)= 0.11330494D+01
|
|
CI/CC converged in 13 iterations to DelEn=-7.04D-08 Conv= 1.00D-07 ErrA1= 6.65D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.14D-02
|
|
IPart= 1 IA= 5 10.18% done.
|
|
IPart= 1 IA= 10 22.15% done.
|
|
IPart= 1 IA= 14 31.10% done.
|
|
IPart= 1 IA= 19 41.52% done.
|
|
IPart= 1 IA= 24 51.09% done.
|
|
IPart= 8 IA= 30 61.45% done.
|
|
IPart= 1 IA= 36 70.57% done.
|
|
IPart= 7 IA= 44 80.83% done.
|
|
IPart= 7 IA= 54 90.57% done.
|
|
Time for triples= 596.08 seconds.
|
|
T4(CCSD)= -0.29952677D-01
|
|
T5(CCSD)= 0.72558865D-03
|
|
CCSD(T)= -0.20958355461D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Nov 4 01:57:34 2020, MaxMem= 33554432 cpu: 16928.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
|
|
(A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2)
|
|
Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1)
|
|
(B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1)
|
|
(A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1)
|
|
(B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1)
|
|
(A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2)
|
|
(B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1)
|
|
(A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1)
|
|
(B2) (B2) (A1) (A1) (B2) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747
|
|
Alpha occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373
|
|
Alpha occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249
|
|
Alpha occ. eigenvalues -- -0.52152 -0.34050 -0.29290
|
|
Alpha virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714
|
|
Alpha virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734
|
|
Alpha virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732
|
|
Alpha virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922
|
|
Alpha virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862
|
|
Alpha virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977
|
|
Alpha virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913
|
|
Alpha virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721
|
|
Alpha virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881
|
|
Alpha virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238
|
|
Alpha virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059
|
|
Alpha virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687
|
|
Alpha virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996
|
|
Alpha virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639
|
|
Alpha virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333
|
|
Alpha virt. eigenvalues -- 3.71385 3.79343
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747
|
|
1 1 C 1S 0.00006 0.70509 0.70504 -0.01082 -0.01083
|
|
2 2S 0.00008 0.01283 0.01264 -0.00048 -0.00041
|
|
3 3S 0.00305 -0.00529 -0.00090 0.00302 0.00244
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.00010 -0.00036 -0.00051 -0.00006 0.00006
|
|
6 4PZ 0.00012 0.00057 0.00069 0.00013 -0.00001
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.00215 0.00060 -0.00263 -0.00137 -0.00098
|
|
9 5PZ 0.00006 0.00228 -0.00060 -0.00132 -0.00061
|
|
10 6D 0 0.00004 0.00008 -0.00006 -0.00008 -0.00001
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00025 0.00028 0.00026 -0.00024 -0.00032
|
|
13 6D+2 0.00009 -0.00053 -0.00090 0.00014 0.00033
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00006 -0.70509 0.70504 -0.01082 0.01083
|
|
16 2S 0.00008 -0.01283 0.01264 -0.00048 0.00041
|
|
17 3S 0.00305 0.00529 -0.00090 0.00302 -0.00244
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00010 -0.00036 0.00051 0.00006 0.00006
|
|
20 4PZ 0.00012 -0.00057 0.00069 0.00013 0.00001
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00215 0.00060 0.00263 0.00137 -0.00098
|
|
23 5PZ 0.00006 -0.00228 -0.00060 -0.00132 0.00061
|
|
24 6D 0 0.00004 -0.00008 -0.00006 -0.00008 0.00001
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00025 0.00028 -0.00026 0.00024 -0.00032
|
|
27 6D+2 0.00009 0.00053 -0.00090 0.00014 -0.00033
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00001 0.01057 0.01054 0.70500 0.70518
|
|
30 2S -0.00005 -0.00008 0.00010 0.01286 0.01322
|
|
31 3S -0.00077 0.00183 -0.00086 -0.00569 -0.00868
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00008 0.00001 -0.00012 0.00002 0.00001
|
|
34 4PZ -0.00013 -0.00004 -0.00005 -0.00003 0.00004
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00050 0.00135 0.00056 -0.00010 0.00211
|
|
37 5PZ -0.00073 0.00177 -0.00061 -0.00127 -0.00144
|
|
38 6D 0 0.00002 -0.00020 -0.00028 0.00036 0.00044
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00007 0.00037 0.00019 -0.00021 -0.00072
|
|
41 6D+2 -0.00009 0.00019 0.00010 -0.00003 -0.00057
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.00001 -0.01057 0.01054 0.70500 -0.70518
|
|
44 2S -0.00005 0.00008 0.00010 0.01286 -0.01322
|
|
45 3S -0.00077 -0.00183 -0.00086 -0.00569 0.00868
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00008 0.00001 0.00012 -0.00002 0.00001
|
|
48 4PZ -0.00013 0.00004 -0.00005 -0.00003 -0.00004
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00050 0.00135 -0.00056 0.00010 0.00211
|
|
51 5PZ -0.00073 -0.00177 -0.00061 -0.00127 0.00144
|
|
52 6D 0 0.00002 0.00020 -0.00028 0.00036 -0.00044
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00007 0.00037 -0.00019 0.00021 -0.00072
|
|
55 6D+2 -0.00009 -0.00019 0.00010 -0.00003 0.00057
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.99722 0.00000 -0.00020 0.00004 0.00000
|
|
58 2S 0.01751 0.00000 0.00103 0.00025 0.00000
|
|
59 3S -0.00866 0.00000 -0.00493 -0.00154 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00024 0.00000 0.00000 0.00001
|
|
62 4PZ 0.00004 0.00000 -0.00022 -0.00009 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 -0.00191 0.00000 0.00000 -0.00056
|
|
65 5PZ 0.00238 0.00000 0.00336 0.00110 0.00000
|
|
66 6D 0 0.00038 0.00000 -0.00046 0.00015 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00033 0.00000 0.00000 -0.00006
|
|
69 6D+2 0.00000 0.00000 0.00051 0.00005 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.00058 0.00000 -0.00020 -0.00025 0.00000
|
|
72 2S -0.00001 0.00000 -0.00053 -0.00018 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00028 0.00000 0.00000 0.00010
|
|
75 3PZ 0.00072 0.00000 -0.00033 0.00007 0.00000
|
|
76 7 H 1S -0.00004 -0.00067 -0.00048 0.00020 0.00024
|
|
77 2S 0.00053 0.00032 0.00180 0.00059 0.00026
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00012 0.00048 0.00055 -0.00013 -0.00016
|
|
80 3PZ -0.00012 0.00001 0.00017 -0.00001 -0.00006
|
|
81 8 H 1S -0.00004 0.00067 -0.00048 0.00020 -0.00024
|
|
82 2S 0.00053 -0.00032 0.00180 0.00059 -0.00026
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.00012 0.00048 -0.00055 0.00013 -0.00016
|
|
85 3PZ -0.00012 -0.00001 0.00017 -0.00001 0.00006
|
|
86 9 H 1S -0.00016 0.00023 0.00013 -0.00045 -0.00081
|
|
87 2S -0.00026 0.00016 -0.00012 0.00071 0.00024
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00002 -0.00017 -0.00012 0.00029 0.00034
|
|
90 3PZ -0.00002 0.00011 0.00016 -0.00023 -0.00055
|
|
91 10 H 1S -0.00016 -0.00023 0.00013 -0.00045 0.00081
|
|
92 2S -0.00026 -0.00016 -0.00012 0.00071 -0.00024
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.00002 -0.00017 0.00012 -0.00029 0.00034
|
|
95 3PZ -0.00002 -0.00011 0.00016 -0.00023 0.00055
|
|
6 7 8 9 10
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373
|
|
1 1 C 1S -0.08462 -0.03441 -0.13062 0.06947 -0.02972
|
|
2 2S 0.16360 0.07565 0.26076 -0.15003 0.06193
|
|
3 3S 0.04190 0.03877 0.17845 -0.12102 0.04726
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.09763 0.00071 -0.01931 0.01963 -0.02177
|
|
6 4PZ 0.02863 -0.13410 -0.01658 -0.00348 0.22053
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.01340 0.01290 -0.02467 0.01392 -0.01068
|
|
9 5PZ 0.01812 -0.03713 -0.02925 0.01231 0.04733
|
|
10 6D 0 0.00278 0.00615 0.01314 0.01226 -0.00704
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.01583 0.02301 -0.00370 -0.00237 -0.01560
|
|
13 6D+2 -0.01233 0.00065 -0.00464 0.01323 -0.00832
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.08462 -0.03441 0.13062 0.06947 0.02972
|
|
16 2S 0.16360 0.07565 -0.26076 -0.15003 -0.06193
|
|
17 3S 0.04190 0.03877 -0.17845 -0.12102 -0.04726
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.09763 -0.00071 -0.01931 -0.01963 -0.02177
|
|
20 4PZ 0.02863 -0.13410 0.01658 -0.00348 -0.22053
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.01340 -0.01290 -0.02467 -0.01392 -0.01068
|
|
23 5PZ 0.01812 -0.03713 0.02925 0.01231 -0.04733
|
|
24 6D 0 0.00278 0.00615 -0.01314 0.01226 0.00704
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.01583 -0.02301 -0.00370 0.00237 -0.01560
|
|
27 6D+2 -0.01233 0.00065 0.00464 0.01323 0.00832
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.04399 -0.12554 -0.06869 -0.06617 0.09417
|
|
30 2S 0.08712 0.24289 0.13313 0.13078 -0.18870
|
|
31 3S 0.06249 0.15029 0.07815 0.12650 -0.17743
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.02068 -0.06523 0.07355 -0.07396 -0.12009
|
|
34 4PZ 0.05048 0.04120 0.07675 -0.15042 0.01180
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.00205 -0.02812 0.01005 -0.02971 -0.02713
|
|
37 5PZ 0.01620 0.01724 0.02252 -0.03076 -0.01983
|
|
38 6D 0 0.00607 -0.00136 0.01650 -0.01128 -0.00830
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00052 0.00227 0.00855 -0.00187 -0.00095
|
|
41 6D+2 -0.00285 -0.01524 0.00479 -0.00972 -0.00207
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.04399 -0.12554 0.06869 -0.06617 -0.09417
|
|
44 2S 0.08712 0.24289 -0.13313 0.13078 0.18870
|
|
45 3S 0.06249 0.15029 -0.07815 0.12650 0.17743
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.02068 0.06523 0.07355 0.07396 -0.12009
|
|
48 4PZ 0.05048 0.04120 -0.07675 -0.15042 -0.01180
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00205 0.02812 0.01005 0.02971 -0.02713
|
|
51 5PZ 0.01620 0.01724 -0.02252 -0.03076 0.01983
|
|
52 6D 0 0.00607 -0.00136 -0.01650 -0.01128 0.00830
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00052 -0.00227 0.00855 0.00187 -0.00095
|
|
55 6D+2 -0.00285 -0.01524 -0.00479 -0.00972 0.00207
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.16988 0.09553 0.00000 -0.03850 0.00000
|
|
58 2S 0.34399 -0.20054 0.00000 0.07903 0.00000
|
|
59 3S 0.31212 -0.17074 0.00000 0.08320 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.20706 0.00000 0.26242
|
|
62 4PZ -0.06095 -0.09817 0.00000 0.30563 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.10147 0.00000 0.14403
|
|
65 5PZ -0.06410 -0.01438 0.00000 0.10980 0.00000
|
|
66 6D 0 0.00412 0.00175 0.00000 0.00749 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.01903 0.00000 -0.00894
|
|
69 6D+2 -0.01179 0.00173 0.00000 0.00773 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.12003 -0.16148 0.00000 0.28463 0.00000
|
|
72 2S 0.00931 -0.01250 0.00000 0.05945 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.00407 0.00000 0.00584
|
|
75 3PZ -0.02204 0.02533 0.00000 -0.03251 0.00000
|
|
76 7 H 1S 0.03290 0.00575 0.12553 -0.07951 0.08773
|
|
77 2S -0.01113 -0.00347 0.02606 -0.02083 0.02656
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY -0.00805 0.00107 -0.01526 0.00760 -0.00937
|
|
80 3PZ -0.00130 -0.00208 -0.00686 0.00032 0.00070
|
|
81 8 H 1S 0.03290 0.00575 -0.12553 -0.07951 -0.08773
|
|
82 2S -0.01113 -0.00347 -0.02606 -0.02083 -0.02656
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00805 -0.00107 -0.01526 -0.00760 -0.00937
|
|
85 3PZ -0.00130 -0.00208 0.00686 0.00032 -0.00070
|
|
86 9 H 1S 0.01223 0.08301 0.06048 0.13184 -0.17684
|
|
87 2S 0.00007 0.01081 0.00960 0.03162 -0.04577
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.00127 -0.00860 -0.00253 -0.01056 0.01009
|
|
90 3PZ 0.00224 0.00914 0.00880 0.00943 -0.01608
|
|
91 10 H 1S 0.01223 0.08301 -0.06048 0.13184 0.17684
|
|
92 2S 0.00007 0.01081 -0.00960 0.03162 0.04577
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00127 0.00860 -0.00253 0.01056 0.01009
|
|
95 3PZ 0.00224 0.00914 -0.00880 0.00943 0.01608
|
|
11 12 13 14 15
|
|
(A1)--O (A1)--O (B2)--O (B1)--O (B2)--O
|
|
Eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249
|
|
1 1 C 1S -0.06018 -0.00451 0.00999 0.00000 -0.03348
|
|
2 2S 0.11967 0.01188 -0.01048 0.00000 0.07771
|
|
3 3S 0.13102 -0.01742 -0.03586 0.00000 0.13123
|
|
4 4PX 0.00000 0.00000 0.00000 0.22220 0.00000
|
|
5 4PY 0.23946 0.02722 -0.31242 0.00000 -0.06635
|
|
6 4PZ 0.01227 -0.20530 0.01525 0.00000 -0.23370
|
|
7 5PX 0.00000 0.00000 0.00000 0.11588 0.00000
|
|
8 5PY 0.05604 0.01520 -0.10393 0.00000 -0.04804
|
|
9 5PZ 0.00820 -0.05482 0.00223 0.00000 -0.10221
|
|
10 6D 0 0.01114 0.01542 0.01369 0.00000 0.00235
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00403 0.00000
|
|
12 6D-1 0.00823 0.02100 -0.02970 0.00000 0.01683
|
|
13 6D+2 0.01016 0.01149 0.00314 0.00000 0.00347
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.02457 0.00000
|
|
15 2 C 1S -0.06018 -0.00451 -0.00999 0.00000 0.03348
|
|
16 2S 0.11967 0.01188 0.01048 0.00000 -0.07771
|
|
17 3S 0.13102 -0.01742 0.03586 0.00000 -0.13123
|
|
18 4PX 0.00000 0.00000 0.00000 0.22220 0.00000
|
|
19 4PY -0.23946 -0.02722 -0.31242 0.00000 -0.06635
|
|
20 4PZ 0.01227 -0.20530 -0.01525 0.00000 0.23370
|
|
21 5PX 0.00000 0.00000 0.00000 0.11588 0.00000
|
|
22 5PY -0.05604 -0.01520 -0.10393 0.00000 -0.04804
|
|
23 5PZ 0.00820 -0.05482 -0.00223 0.00000 0.10221
|
|
24 6D 0 0.01114 0.01542 -0.01369 0.00000 -0.00235
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00403 0.00000
|
|
26 6D-1 -0.00823 -0.02100 -0.02970 0.00000 0.01683
|
|
27 6D+2 0.01016 0.01149 -0.00314 0.00000 -0.00347
|
|
28 6D-2 0.00000 0.00000 0.00000 0.02457 0.00000
|
|
29 3 C 1S 0.00039 -0.00802 -0.02588 0.00000 0.00827
|
|
30 2S -0.00654 0.02213 0.05594 0.00000 -0.00777
|
|
31 3S 0.00696 0.02570 0.07259 0.00000 -0.07792
|
|
32 4PX 0.00000 0.00000 0.00000 0.14689 0.00000
|
|
33 4PY 0.13428 -0.07706 0.01050 0.00000 -0.03877
|
|
34 4PZ -0.02107 0.26234 0.00503 0.00000 0.29424
|
|
35 5PX 0.00000 0.00000 0.00000 0.07444 0.00000
|
|
36 5PY 0.04594 -0.02162 -0.00937 0.00000 -0.00549
|
|
37 5PZ -0.00745 0.10247 0.00272 0.00000 0.07332
|
|
38 6D 0 0.00199 0.00123 0.01099 0.00000 0.00663
|
|
39 6D+1 0.00000 0.00000 0.00000 0.01421 0.00000
|
|
40 6D-1 0.00918 0.00048 -0.01379 0.00000 0.03229
|
|
41 6D+2 0.00380 -0.00180 0.00693 0.00000 0.00506
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.00503 0.00000
|
|
43 4 C 1S 0.00039 -0.00802 0.02588 0.00000 -0.00827
|
|
44 2S -0.00654 0.02213 -0.05594 0.00000 0.00777
|
|
45 3S 0.00696 0.02570 -0.07259 0.00000 0.07792
|
|
46 4PX 0.00000 0.00000 0.00000 0.14689 0.00000
|
|
47 4PY -0.13428 0.07706 0.01050 0.00000 -0.03877
|
|
48 4PZ -0.02107 0.26234 -0.00503 0.00000 -0.29424
|
|
49 5PX 0.00000 0.00000 0.00000 0.07444 0.00000
|
|
50 5PY -0.04594 0.02162 -0.00937 0.00000 -0.00549
|
|
51 5PZ -0.00745 0.10247 -0.00272 0.00000 -0.07332
|
|
52 6D 0 0.00199 0.00123 -0.01099 0.00000 -0.00663
|
|
53 6D+1 0.00000 0.00000 0.00000 0.01421 0.00000
|
|
54 6D-1 -0.00918 -0.00048 -0.01379 0.00000 0.03229
|
|
55 6D+2 0.00380 -0.00180 -0.00693 0.00000 -0.00506
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00503 0.00000
|
|
57 5 N 1S 0.02987 0.02385 0.00000 0.00000 0.00000
|
|
58 2S -0.06829 -0.06101 0.00000 0.00000 0.00000
|
|
59 3S -0.09819 -0.08338 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.40787 0.00000
|
|
61 4PY 0.00000 0.00000 0.32157 0.00000 -0.11420
|
|
62 4PZ 0.18676 0.28525 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.28472 0.00000
|
|
64 5PY 0.00000 0.00000 0.16967 0.00000 -0.08465
|
|
65 5PZ 0.08791 0.11951 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00543 0.01862 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.01322 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.01803 0.00000 -0.00616
|
|
69 6D+2 -0.00257 0.00923 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.10354 0.23945 0.00000 0.00000 0.00000
|
|
72 2S 0.02359 0.09010 0.00000 0.00000 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.01682 0.00000
|
|
74 3PY 0.00000 0.00000 0.01185 0.00000 -0.00345
|
|
75 3PZ -0.01086 -0.01754 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.24421 -0.03835 -0.26277 0.00000 -0.07829
|
|
77 2S 0.06260 -0.01798 -0.10153 0.00000 -0.02568
|
|
78 3PX 0.00000 0.00000 0.00000 0.00889 0.00000
|
|
79 3PY -0.02063 0.00505 0.01432 0.00000 0.00705
|
|
80 3PZ -0.01208 -0.00602 0.00842 0.00000 -0.00287
|
|
81 8 H 1S 0.24421 -0.03835 0.26277 0.00000 0.07829
|
|
82 2S 0.06260 -0.01798 0.10153 0.00000 0.02568
|
|
83 3PX 0.00000 0.00000 0.00000 0.00889 0.00000
|
|
84 3PY 0.02063 -0.00505 0.01432 0.00000 0.00705
|
|
85 3PZ -0.01208 -0.00602 -0.00842 0.00000 0.00287
|
|
86 9 H 1S 0.06545 -0.20533 0.04512 0.00000 -0.24989
|
|
87 2S 0.01380 -0.07310 0.02292 0.00000 -0.11783
|
|
88 3PX 0.00000 0.00000 0.00000 0.00539 0.00000
|
|
89 3PY -0.00256 0.01020 0.00022 0.00000 0.01261
|
|
90 3PZ 0.00609 -0.01166 0.00292 0.00000 -0.00759
|
|
91 10 H 1S 0.06545 -0.20533 -0.04512 0.00000 0.24989
|
|
92 2S 0.01380 -0.07310 -0.02292 0.00000 0.11783
|
|
93 3PX 0.00000 0.00000 0.00000 0.00539 0.00000
|
|
94 3PY 0.00256 -0.01020 0.00022 0.00000 0.01261
|
|
95 3PZ 0.00609 -0.01166 -0.00292 0.00000 0.00759
|
|
16 17 18 19 20
|
|
(A1)--O (B1)--O (A2)--O (A1)--V (B1)--V
|
|
Eigenvalues -- -0.52152 -0.34050 -0.29290 0.17903 0.19326
|
|
1 1 C 1S -0.00186 0.00000 0.00000 0.02645 0.00000
|
|
2 2S 0.00639 0.00000 0.00000 -0.01309 0.00000
|
|
3 3S 0.00489 0.00000 0.00000 -0.67185 0.00000
|
|
4 4PX 0.00000 -0.04805 0.34879 0.00000 0.30836
|
|
5 4PY -0.09348 0.00000 0.00000 -0.10487 0.00000
|
|
6 4PZ -0.18050 0.00000 0.00000 -0.01437 0.00000
|
|
7 5PX 0.00000 -0.02891 0.30881 0.00000 0.61501
|
|
8 5PY -0.03999 0.00000 0.00000 -0.20001 0.00000
|
|
9 5PZ -0.08480 0.00000 0.00000 -0.14296 0.00000
|
|
10 6D 0 0.01404 0.00000 0.00000 0.00117 0.00000
|
|
11 6D+1 0.00000 0.03427 -0.01149 0.00000 -0.00233
|
|
12 6D-1 -0.01781 0.00000 0.00000 0.00110 0.00000
|
|
13 6D+2 0.00859 0.00000 0.00000 0.01025 0.00000
|
|
14 6D-2 0.00000 -0.00799 -0.00836 0.00000 0.01742
|
|
15 2 C 1S -0.00186 0.00000 0.00000 0.02645 0.00000
|
|
16 2S 0.00639 0.00000 0.00000 -0.01309 0.00000
|
|
17 3S 0.00489 0.00000 0.00000 -0.67185 0.00000
|
|
18 4PX 0.00000 -0.04805 -0.34879 0.00000 0.30836
|
|
19 4PY 0.09348 0.00000 0.00000 0.10487 0.00000
|
|
20 4PZ -0.18050 0.00000 0.00000 -0.01437 0.00000
|
|
21 5PX 0.00000 -0.02891 -0.30881 0.00000 0.61501
|
|
22 5PY 0.03999 0.00000 0.00000 0.20001 0.00000
|
|
23 5PZ -0.08480 0.00000 0.00000 -0.14296 0.00000
|
|
24 6D 0 0.01404 0.00000 0.00000 0.00117 0.00000
|
|
25 6D+1 0.00000 0.03427 0.01149 0.00000 -0.00233
|
|
26 6D-1 0.01781 0.00000 0.00000 -0.00110 0.00000
|
|
27 6D+2 0.00859 0.00000 0.00000 0.01025 0.00000
|
|
28 6D-2 0.00000 0.00799 -0.00836 0.00000 -0.01742
|
|
29 3 C 1S 0.00890 0.00000 0.00000 0.02118 0.00000
|
|
30 2S -0.02403 0.00000 0.00000 -0.01910 0.00000
|
|
31 3S -0.03831 0.00000 0.00000 -0.32627 0.00000
|
|
32 4PX 0.00000 -0.31673 0.21305 0.00000 -0.15401
|
|
33 4PY 0.37050 0.00000 0.00000 -0.01281 0.00000
|
|
34 4PZ 0.06531 0.00000 0.00000 0.03498 0.00000
|
|
35 5PX 0.00000 -0.24921 0.18219 0.00000 -0.32457
|
|
36 5PY 0.14909 0.00000 0.00000 -0.06899 0.00000
|
|
37 5PZ 0.01983 0.00000 0.00000 0.09830 0.00000
|
|
38 6D 0 0.02159 0.00000 0.00000 0.00264 0.00000
|
|
39 6D+1 0.00000 -0.00890 0.02326 0.00000 0.02460
|
|
40 6D-1 -0.00453 0.00000 0.00000 -0.00935 0.00000
|
|
41 6D+2 0.01412 0.00000 0.00000 0.00458 0.00000
|
|
42 6D-2 0.00000 0.01821 0.01932 0.00000 0.02432
|
|
43 4 C 1S 0.00890 0.00000 0.00000 0.02118 0.00000
|
|
44 2S -0.02403 0.00000 0.00000 -0.01910 0.00000
|
|
45 3S -0.03831 0.00000 0.00000 -0.32627 0.00000
|
|
46 4PX 0.00000 -0.31673 -0.21305 0.00000 -0.15401
|
|
47 4PY -0.37050 0.00000 0.00000 0.01281 0.00000
|
|
48 4PZ 0.06531 0.00000 0.00000 0.03498 0.00000
|
|
49 5PX 0.00000 -0.24921 -0.18219 0.00000 -0.32457
|
|
50 5PY -0.14909 0.00000 0.00000 0.06899 0.00000
|
|
51 5PZ 0.01983 0.00000 0.00000 0.09830 0.00000
|
|
52 6D 0 0.02159 0.00000 0.00000 0.00264 0.00000
|
|
53 6D+1 0.00000 -0.00890 -0.02326 0.00000 0.02460
|
|
54 6D-1 0.00453 0.00000 0.00000 0.00935 0.00000
|
|
55 6D+2 0.01412 0.00000 0.00000 0.00458 0.00000
|
|
56 6D-2 0.00000 -0.01821 0.01932 0.00000 -0.02432
|
|
57 5 N 1S -0.01521 0.00000 0.00000 0.05755 0.00000
|
|
58 2S 0.03384 0.00000 0.00000 -0.07890 0.00000
|
|
59 3S 0.05526 0.00000 0.00000 -0.69550 0.00000
|
|
60 4PX 0.00000 0.35600 0.00000 0.00000 -0.30046
|
|
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ 0.01225 0.00000 0.00000 -0.16631 0.00000
|
|
63 5PX 0.00000 0.33504 0.00000 0.00000 -0.54066
|
|
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.00286 0.00000 0.00000 -0.54251 0.00000
|
|
66 6D 0 0.01226 0.00000 0.00000 -0.00219 0.00000
|
|
67 6D+1 0.00000 0.00207 0.00000 0.00000 -0.01646
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00911 0.00000 0.00000 0.00257 0.00000
|
|
70 6D-2 0.00000 0.00000 0.02797 0.00000 0.00000
|
|
71 6 H 1S 0.04514 0.00000 0.00000 0.07145 0.00000
|
|
72 2S 0.02619 0.00000 0.00000 1.35035 0.00000
|
|
73 3PX 0.00000 0.01751 0.00000 0.00000 -0.01945
|
|
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 3PZ -0.00197 0.00000 0.00000 -0.02395 0.00000
|
|
76 7 H 1S -0.15078 0.00000 0.00000 0.01024 0.00000
|
|
77 2S -0.06774 0.00000 0.00000 0.69184 0.00000
|
|
78 3PX 0.00000 -0.00248 0.01400 0.00000 0.02188
|
|
79 3PY 0.00742 0.00000 0.00000 -0.01409 0.00000
|
|
80 3PZ 0.00073 0.00000 0.00000 0.00040 0.00000
|
|
81 8 H 1S -0.15078 0.00000 0.00000 0.01024 0.00000
|
|
82 2S -0.06774 0.00000 0.00000 0.69184 0.00000
|
|
83 3PX 0.00000 -0.00248 -0.01400 0.00000 0.02188
|
|
84 3PY -0.00742 0.00000 0.00000 0.01409 0.00000
|
|
85 3PZ 0.00073 0.00000 0.00000 0.00040 0.00000
|
|
86 9 H 1S 0.14260 0.00000 0.00000 0.03465 0.00000
|
|
87 2S 0.06143 0.00000 0.00000 0.38269 0.00000
|
|
88 3PX 0.00000 -0.01283 0.00859 0.00000 -0.00970
|
|
89 3PY 0.00231 0.00000 0.00000 -0.00155 0.00000
|
|
90 3PZ 0.01263 0.00000 0.00000 0.00252 0.00000
|
|
91 10 H 1S 0.14260 0.00000 0.00000 0.03465 0.00000
|
|
92 2S 0.06143 0.00000 0.00000 0.38269 0.00000
|
|
93 3PX 0.00000 -0.01283 -0.00859 0.00000 -0.00970
|
|
94 3PY -0.00231 0.00000 0.00000 0.00155 0.00000
|
|
95 3PZ 0.01263 0.00000 0.00000 0.00252 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.23045 0.23082 0.24714 0.24950 0.25650
|
|
1 1 C 1S 0.03135 0.04390 0.00000 0.05470 -0.01506
|
|
2 2S -0.03450 -0.06895 0.00000 -0.07756 0.06715
|
|
3 3S -0.41572 -0.85362 0.00000 -0.60630 -0.71849
|
|
4 4PX 0.00000 0.00000 -0.20025 0.00000 0.00000
|
|
5 4PY -0.03117 -0.14728 0.00000 -0.06577 0.00732
|
|
6 4PZ -0.04858 -0.06928 0.00000 -0.05057 -0.00416
|
|
7 5PX 0.00000 0.00000 -0.52151 0.00000 0.00000
|
|
8 5PY -0.14180 -1.09297 0.00000 -0.86312 0.81983
|
|
9 5PZ -0.24671 -0.40820 0.00000 -0.38697 0.13800
|
|
10 6D 0 -0.00803 0.00888 0.00000 -0.00044 -0.01840
|
|
11 6D+1 0.00000 0.00000 -0.03604 0.00000 0.00000
|
|
12 6D-1 0.00132 -0.01256 0.00000 -0.01811 -0.00299
|
|
13 6D+2 -0.00501 0.00506 0.00000 -0.00556 0.01168
|
|
14 6D-2 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
15 2 C 1S 0.03135 -0.04390 0.00000 0.05470 0.01506
|
|
16 2S -0.03450 0.06895 0.00000 -0.07756 -0.06715
|
|
17 3S -0.41572 0.85362 0.00000 -0.60630 0.71849
|
|
18 4PX 0.00000 0.00000 0.20025 0.00000 0.00000
|
|
19 4PY 0.03117 -0.14728 0.00000 0.06577 0.00732
|
|
20 4PZ -0.04858 0.06928 0.00000 -0.05057 0.00416
|
|
21 5PX 0.00000 0.00000 0.52151 0.00000 0.00000
|
|
22 5PY 0.14180 -1.09297 0.00000 0.86312 0.81983
|
|
23 5PZ -0.24671 0.40820 0.00000 -0.38697 -0.13800
|
|
24 6D 0 -0.00803 -0.00888 0.00000 -0.00044 0.01840
|
|
25 6D+1 0.00000 0.00000 0.03604 0.00000 0.00000
|
|
26 6D-1 -0.00132 -0.01256 0.00000 0.01811 -0.00299
|
|
27 6D+2 -0.00501 -0.00506 0.00000 -0.00556 -0.01168
|
|
28 6D-2 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
29 3 C 1S 0.03454 0.00482 0.00000 -0.03137 0.05739
|
|
30 2S -0.02284 0.02630 0.00000 0.05017 -0.13380
|
|
31 3S -0.95607 -0.79812 0.00000 0.48379 0.10721
|
|
32 4PX 0.00000 0.00000 0.31992 0.00000 0.00000
|
|
33 4PY -0.09014 -0.02421 0.00000 0.05772 -0.04942
|
|
34 4PZ 0.11024 0.06007 0.00000 -0.05872 0.09283
|
|
35 5PX 0.00000 0.00000 0.81952 0.00000 0.00000
|
|
36 5PY -0.37708 0.25603 0.00000 0.50745 -1.06676
|
|
37 5PZ 0.40565 0.07409 0.00000 -0.54373 1.46333
|
|
38 6D 0 -0.00454 0.00022 0.00000 -0.00400 -0.00029
|
|
39 6D+1 0.00000 0.00000 -0.00678 0.00000 0.00000
|
|
40 6D-1 0.00586 0.00740 0.00000 -0.00830 0.01159
|
|
41 6D+2 0.00099 0.01010 0.00000 -0.00534 -0.01698
|
|
42 6D-2 0.00000 0.00000 0.01804 0.00000 0.00000
|
|
43 4 C 1S 0.03454 -0.00482 0.00000 -0.03137 -0.05739
|
|
44 2S -0.02284 -0.02630 0.00000 0.05017 0.13380
|
|
45 3S -0.95607 0.79812 0.00000 0.48379 -0.10721
|
|
46 4PX 0.00000 0.00000 -0.31992 0.00000 0.00000
|
|
47 4PY 0.09014 -0.02421 0.00000 -0.05772 -0.04942
|
|
48 4PZ 0.11024 -0.06007 0.00000 -0.05872 -0.09283
|
|
49 5PX 0.00000 0.00000 -0.81952 0.00000 0.00000
|
|
50 5PY 0.37708 0.25603 0.00000 -0.50745 -1.06676
|
|
51 5PZ 0.40565 -0.07409 0.00000 -0.54373 -1.46333
|
|
52 6D 0 -0.00454 -0.00022 0.00000 -0.00400 0.00029
|
|
53 6D+1 0.00000 0.00000 0.00678 0.00000 0.00000
|
|
54 6D-1 -0.00586 0.00740 0.00000 0.00830 0.01159
|
|
55 6D+2 0.00099 -0.01010 0.00000 -0.00534 0.01698
|
|
56 6D-2 0.00000 0.00000 0.01804 0.00000 0.00000
|
|
57 5 N 1S -0.04288 0.00000 0.00000 -0.04014 0.00000
|
|
58 2S 0.04420 0.00000 0.00000 0.10414 0.00000
|
|
59 3S 0.66980 0.00000 0.00000 0.08491 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.02788 0.00000 0.00000 -0.00473
|
|
62 4PZ 0.10789 0.00000 0.00000 -0.00273 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.03004 0.00000 0.00000 0.28698
|
|
65 5PZ 0.48420 0.00000 0.00000 0.32751 0.00000
|
|
66 6D 0 0.02286 0.00000 0.00000 0.00680 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00554 0.00000 0.00000 -0.01493
|
|
69 6D+2 0.00495 0.00000 0.00000 0.00862 0.00000
|
|
70 6D-2 0.00000 0.00000 -0.02823 0.00000 0.00000
|
|
71 6 H 1S -0.02331 0.00000 0.00000 -0.05951 0.00000
|
|
72 2S -1.00548 0.00000 0.00000 -0.60021 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00945 0.00000 0.00000 -0.01917
|
|
75 3PZ 0.02992 0.00000 0.00000 0.00715 0.00000
|
|
76 7 H 1S 0.02185 -0.00844 0.00000 0.02136 -0.02612
|
|
77 2S 0.63487 1.82030 0.00000 1.48885 -0.60727
|
|
78 3PX 0.00000 0.00000 -0.01542 0.00000 0.00000
|
|
79 3PY -0.00240 -0.02121 0.00000 -0.01066 -0.00489
|
|
80 3PZ -0.00387 -0.01015 0.00000 -0.00897 -0.00171
|
|
81 8 H 1S 0.02185 0.00844 0.00000 0.02136 0.02612
|
|
82 2S 0.63487 -1.82030 0.00000 1.48885 0.60727
|
|
83 3PX 0.00000 0.00000 0.01542 0.00000 0.00000
|
|
84 3PY 0.00240 -0.02121 0.00000 0.01066 -0.00489
|
|
85 3PZ -0.00387 0.01015 0.00000 -0.00897 0.00171
|
|
86 9 H 1S -0.01347 -0.01794 0.00000 -0.00922 0.02310
|
|
87 2S 1.20157 0.27591 0.00000 -1.12725 2.06756
|
|
88 3PX 0.00000 0.00000 0.02164 0.00000 0.00000
|
|
89 3PY -0.00925 -0.00988 0.00000 0.01197 -0.00529
|
|
90 3PZ 0.01589 0.00720 0.00000 -0.00902 0.01343
|
|
91 10 H 1S -0.01347 0.01794 0.00000 -0.00922 -0.02310
|
|
92 2S 1.20157 -0.27591 0.00000 -1.12725 -2.06756
|
|
93 3PX 0.00000 0.00000 -0.02164 0.00000 0.00000
|
|
94 3PY 0.00925 -0.00988 0.00000 -0.01197 -0.00529
|
|
95 3PZ 0.01589 -0.00720 0.00000 -0.00902 -0.01343
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.39898 0.40022 0.45734 0.47707 0.57309
|
|
1 1 C 1S -0.00374 -0.03490 -0.06782 0.05658 0.00560
|
|
2 2S 0.01692 0.07405 -0.04651 -0.08007 0.20329
|
|
3 3S 0.38035 0.63654 2.87634 -2.59452 0.05714
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.08246 -0.11173 -0.03441 0.12806 -0.11477
|
|
6 4PZ -0.15487 0.00455 -0.11997 -0.07307 -0.12866
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.68221 -0.33264 -1.86153 0.65525 0.05333
|
|
9 5PZ -1.43676 0.74302 -0.97710 2.82359 -0.01889
|
|
10 6D 0 -0.00941 -0.00853 0.02169 -0.01299 -0.02153
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00704 0.02039 -0.03433 -0.05103 0.10949
|
|
13 6D+2 -0.01096 -0.00957 -0.01311 0.01237 -0.10446
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00374 0.03490 -0.06782 -0.05658 0.00560
|
|
16 2S 0.01692 -0.07405 -0.04651 0.08007 0.20329
|
|
17 3S 0.38035 -0.63654 2.87634 2.59452 0.05714
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.08246 -0.11173 0.03441 0.12806 0.11477
|
|
20 4PZ -0.15487 -0.00455 -0.11997 0.07307 -0.12866
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.68221 -0.33264 1.86153 0.65525 -0.05333
|
|
23 5PZ -1.43676 -0.74302 -0.97710 -2.82359 -0.01889
|
|
24 6D 0 -0.00941 0.00853 0.02169 0.01299 -0.02153
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00704 0.02039 0.03433 -0.05103 -0.10949
|
|
27 6D+2 -0.01096 0.00957 -0.01311 -0.01237 -0.10446
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.03089 -0.05446 0.04703 -0.04351 0.02042
|
|
30 2S -0.01091 0.02032 -0.06488 -0.05012 0.12911
|
|
31 3S -1.21191 2.07873 -1.94875 2.86075 -0.27032
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.05092 -0.15884 0.11329 0.11514 0.07716
|
|
34 4PZ -0.12299 0.02380 -0.02496 0.12870 0.12657
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.51813 -1.68676 -0.23518 0.74105 -0.22587
|
|
37 5PZ -0.65563 0.26052 -1.69254 2.81700 -0.32043
|
|
38 6D 0 -0.01019 0.02168 -0.02988 0.03461 0.08471
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.02156 -0.01172 0.03140 0.03105 -0.11488
|
|
41 6D+2 -0.00212 -0.01632 0.04663 -0.03112 -0.04239
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.03089 0.05446 0.04703 0.04351 0.02042
|
|
44 2S -0.01091 -0.02032 -0.06488 0.05012 0.12911
|
|
45 3S -1.21191 -2.07873 -1.94875 -2.86075 -0.27032
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.05092 -0.15884 -0.11329 0.11514 -0.07716
|
|
48 4PZ -0.12299 -0.02380 -0.02496 -0.12870 0.12657
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.51813 -1.68676 0.23518 0.74105 0.22587
|
|
51 5PZ -0.65563 -0.26052 -1.69254 -2.81700 -0.32043
|
|
52 6D 0 -0.01019 -0.02168 -0.02988 -0.03461 0.08471
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.02156 -0.01172 -0.03140 0.03105 0.11488
|
|
55 6D+2 -0.00212 0.01632 0.04663 0.03112 -0.04239
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.07580 0.00000 0.06771 0.00000 0.01568
|
|
58 2S 0.05524 0.00000 0.03584 0.00000 -0.05452
|
|
59 3S 1.70111 0.00000 -2.27265 0.00000 0.18501
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.24755 0.00000 -0.06379 0.00000
|
|
62 4PZ -0.17155 0.00000 0.08121 0.00000 0.01464
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 -0.96318 0.00000 -0.48866 0.00000
|
|
65 5PZ -0.65239 0.00000 1.29710 0.00000 -0.16054
|
|
66 6D 0 0.03027 0.00000 -0.01675 0.00000 0.09498
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.00614 0.00000 0.06676 0.00000
|
|
69 6D+2 -0.00272 0.00000 0.04454 0.00000 -0.01538
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.10679 0.00000 -0.07036 0.00000 0.41897
|
|
72 2S 0.71545 0.00000 -0.51664 0.00000 -0.27675
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 -0.00414 0.00000 0.08385 0.00000
|
|
75 3PZ 0.02162 0.00000 -0.00900 0.00000 0.07133
|
|
76 7 H 1S 0.05185 0.09016 -0.10652 -0.09497 0.35791
|
|
77 2S -0.12528 -0.07329 0.98072 -0.77745 -0.20835
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.01270 0.00518 -0.00475 -0.01312 0.07051
|
|
80 3PZ -0.01838 0.01782 0.00633 -0.00950 0.04210
|
|
81 8 H 1S 0.05185 -0.09016 -0.10652 0.09497 0.35791
|
|
82 2S -0.12528 0.07329 0.98072 0.77745 -0.20835
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.01270 0.00518 0.00475 -0.01312 -0.07051
|
|
85 3PZ -0.01838 -0.01782 0.00633 0.00950 0.04210
|
|
86 9 H 1S -0.09593 0.05197 -0.08976 -0.05937 0.34952
|
|
87 2S -0.11466 0.66839 -0.48204 0.73416 -0.34790
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.01069 -0.00579 -0.03422 -0.00582 0.03024
|
|
90 3PZ 0.00690 -0.02013 0.00550 -0.01230 -0.06899
|
|
91 10 H 1S -0.09593 -0.05197 -0.08976 0.05937 0.34952
|
|
92 2S -0.11466 -0.66839 -0.48204 -0.73416 -0.34790
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.01069 -0.00579 0.03422 -0.00582 -0.03024
|
|
95 3PZ 0.00690 0.02013 0.00550 0.01230 -0.06899
|
|
31 32 33 34 35
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 0.62280 0.69661 0.69732 0.73090 0.73914
|
|
1 1 C 1S 0.08539 0.00000 -0.04879 -0.01769 0.00000
|
|
2 2S 0.01813 0.00000 -0.13781 -0.26077 0.00000
|
|
3 3S -2.71729 0.00000 1.19391 -0.46438 0.00000
|
|
4 4PX 0.00000 -0.53700 0.00000 0.00000 -0.59871
|
|
5 4PY 0.06498 0.00000 0.00634 0.10706 0.00000
|
|
6 4PZ -0.14619 0.00000 0.23715 0.25054 0.00000
|
|
7 5PX 0.00000 0.55700 0.00000 0.00000 0.70745
|
|
8 5PY 2.45953 0.00000 -1.03763 0.25926 0.00000
|
|
9 5PZ -0.33915 0.00000 -0.79136 -0.06653 0.00000
|
|
10 6D 0 0.01495 0.00000 -0.11916 -0.03220 0.00000
|
|
11 6D+1 0.00000 0.05231 0.00000 0.00000 0.04506
|
|
12 6D-1 0.02869 0.00000 0.02040 -0.01924 0.00000
|
|
13 6D+2 -0.02894 0.00000 0.01834 0.08986 0.00000
|
|
14 6D-2 0.00000 0.04872 0.00000 0.00000 0.07003
|
|
15 2 C 1S -0.08539 0.00000 -0.04879 0.01769 0.00000
|
|
16 2S -0.01813 0.00000 -0.13781 0.26077 0.00000
|
|
17 3S 2.71729 0.00000 1.19391 0.46438 0.00000
|
|
18 4PX 0.00000 -0.53700 0.00000 0.00000 0.59871
|
|
19 4PY 0.06498 0.00000 -0.00634 0.10706 0.00000
|
|
20 4PZ 0.14619 0.00000 0.23715 -0.25054 0.00000
|
|
21 5PX 0.00000 0.55700 0.00000 0.00000 -0.70745
|
|
22 5PY 2.45953 0.00000 1.03763 0.25926 0.00000
|
|
23 5PZ 0.33915 0.00000 -0.79136 0.06653 0.00000
|
|
24 6D 0 -0.01495 0.00000 -0.11916 0.03220 0.00000
|
|
25 6D+1 0.00000 0.05231 0.00000 0.00000 -0.04506
|
|
26 6D-1 0.02869 0.00000 -0.02040 -0.01924 0.00000
|
|
27 6D+2 0.02894 0.00000 0.01834 -0.08986 0.00000
|
|
28 6D-2 0.00000 -0.04872 0.00000 0.00000 0.07003
|
|
29 3 C 1S -0.09175 0.00000 0.03191 -0.08459 0.00000
|
|
30 2S 0.10009 0.00000 -0.21059 -0.03322 0.00000
|
|
31 3S 4.09995 0.00000 -0.64991 1.50066 0.00000
|
|
32 4PX 0.00000 -0.40530 0.00000 0.00000 -0.31446
|
|
33 4PY -0.03884 0.00000 -0.23538 -0.23087 0.00000
|
|
34 4PZ 0.05282 0.00000 -0.26999 -0.31129 0.00000
|
|
35 5PX 0.00000 0.26466 0.00000 0.00000 0.35041
|
|
36 5PY -3.16645 0.00000 0.35293 -0.84585 0.00000
|
|
37 5PZ 1.21480 0.00000 -0.27402 1.08501 0.00000
|
|
38 6D 0 -0.00735 0.00000 -0.00173 -0.03659 0.00000
|
|
39 6D+1 0.00000 -0.08979 0.00000 0.00000 -0.08816
|
|
40 6D-1 0.01920 0.00000 -0.04110 0.03254 0.00000
|
|
41 6D+2 -0.03959 0.00000 0.00083 0.11214 0.00000
|
|
42 6D-2 0.00000 0.04100 0.00000 0.00000 -0.03002
|
|
43 4 C 1S 0.09175 0.00000 0.03191 0.08459 0.00000
|
|
44 2S -0.10009 0.00000 -0.21059 0.03322 0.00000
|
|
45 3S -4.09995 0.00000 -0.64991 -1.50066 0.00000
|
|
46 4PX 0.00000 -0.40530 0.00000 0.00000 0.31446
|
|
47 4PY -0.03884 0.00000 0.23538 -0.23087 0.00000
|
|
48 4PZ -0.05282 0.00000 -0.26999 0.31129 0.00000
|
|
49 5PX 0.00000 0.26466 0.00000 0.00000 -0.35041
|
|
50 5PY -3.16645 0.00000 -0.35293 -0.84585 0.00000
|
|
51 5PZ -1.21480 0.00000 -0.27402 -1.08501 0.00000
|
|
52 6D 0 0.00735 0.00000 -0.00173 0.03659 0.00000
|
|
53 6D+1 0.00000 -0.08979 0.00000 0.00000 0.08816
|
|
54 6D-1 0.01920 0.00000 0.04110 0.03254 0.00000
|
|
55 6D+2 0.03959 0.00000 0.00083 -0.11214 0.00000
|
|
56 6D-2 0.00000 -0.04100 0.00000 0.00000 -0.03002
|
|
57 5 N 1S 0.00000 0.00000 0.07347 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 -0.20844 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 -0.88930 0.00000 0.00000
|
|
60 4PX 0.00000 -0.05488 0.00000 0.00000 0.00000
|
|
61 4PY 0.31214 0.00000 0.00000 -0.10625 0.00000
|
|
62 4PZ 0.00000 0.00000 -0.03572 0.00000 0.00000
|
|
63 5PX 0.00000 -0.18478 0.00000 0.00000 0.00000
|
|
64 5PY 1.83260 0.00000 0.00000 0.17795 0.00000
|
|
65 5PZ 0.00000 0.00000 0.87194 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.07091 0.00000 0.00000
|
|
67 6D+1 0.00000 0.04138 0.00000 0.00000 0.00000
|
|
68 6D-1 0.01339 0.00000 0.00000 -0.00023 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00742 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04363
|
|
71 6 H 1S 0.00000 0.00000 0.40664 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 -0.64804 0.00000 0.00000
|
|
73 3PX 0.00000 0.02432 0.00000 0.00000 0.00000
|
|
74 3PY 0.02407 0.00000 0.00000 -0.01754 0.00000
|
|
75 3PZ 0.00000 0.00000 0.15052 0.00000 0.00000
|
|
76 7 H 1S 0.22844 0.00000 -0.05888 -0.27735 0.00000
|
|
77 2S -0.79518 0.00000 0.52242 0.07850 0.00000
|
|
78 3PX 0.00000 -0.02145 0.00000 0.00000 0.00266
|
|
79 3PY 0.03478 0.00000 -0.01314 -0.06065 0.00000
|
|
80 3PZ 0.01611 0.00000 -0.02633 -0.02574 0.00000
|
|
81 8 H 1S -0.22844 0.00000 -0.05888 0.27735 0.00000
|
|
82 2S 0.79518 0.00000 0.52242 -0.07850 0.00000
|
|
83 3PX 0.00000 -0.02145 0.00000 0.00000 -0.00266
|
|
84 3PY 0.03478 0.00000 0.01314 -0.06065 0.00000
|
|
85 3PZ -0.01611 0.00000 -0.02633 0.02574 0.00000
|
|
86 9 H 1S -0.09057 0.00000 0.24239 -0.39664 0.00000
|
|
87 2S 1.13986 0.00000 -0.38487 0.80629 0.00000
|
|
88 3PX 0.00000 -0.00999 0.00000 0.00000 0.00511
|
|
89 3PY -0.01259 0.00000 0.02952 -0.08573 0.00000
|
|
90 3PZ 0.01217 0.00000 -0.02149 0.05945 0.00000
|
|
91 10 H 1S 0.09057 0.00000 0.24239 0.39664 0.00000
|
|
92 2S -1.13986 0.00000 -0.38487 -0.80629 0.00000
|
|
93 3PX 0.00000 -0.00999 0.00000 0.00000 -0.00511
|
|
94 3PY -0.01259 0.00000 -0.02952 -0.08573 0.00000
|
|
95 3PZ -0.01217 0.00000 -0.02149 -0.05945 0.00000
|
|
36 37 38 39 40
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.74999 0.76307 0.77922 0.78099 0.86242
|
|
1 1 C 1S -0.02539 -0.04700 0.00000 -0.04640 0.00000
|
|
2 2S -0.02402 -0.10619 0.00000 0.57948 0.00000
|
|
3 3S 0.58505 1.40884 0.00000 -0.74712 0.00000
|
|
4 4PX 0.00000 0.00000 -0.45404 0.00000 0.37956
|
|
5 4PY 0.21318 0.39141 0.00000 -0.32478 0.00000
|
|
6 4PZ -0.31601 -0.38104 0.00000 0.16793 0.00000
|
|
7 5PX 0.00000 0.00000 0.72306 0.00000 -0.78567
|
|
8 5PY -0.55486 -0.73084 0.00000 0.81376 0.00000
|
|
9 5PZ -0.04162 -0.65297 0.00000 -0.22358 0.00000
|
|
10 6D 0 -0.03020 0.00985 0.00000 0.10577 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.06406 0.00000 0.07758
|
|
12 6D-1 -0.04586 -0.12781 0.00000 0.03890 0.00000
|
|
13 6D+2 -0.00167 0.04697 0.00000 0.12303 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00004 0.00000 0.01894
|
|
15 2 C 1S -0.02539 0.04700 0.00000 -0.04640 0.00000
|
|
16 2S -0.02402 0.10619 0.00000 0.57948 0.00000
|
|
17 3S 0.58505 -1.40884 0.00000 -0.74712 0.00000
|
|
18 4PX 0.00000 0.00000 -0.45404 0.00000 -0.37956
|
|
19 4PY -0.21318 0.39141 0.00000 0.32478 0.00000
|
|
20 4PZ -0.31601 0.38104 0.00000 0.16793 0.00000
|
|
21 5PX 0.00000 0.00000 0.72306 0.00000 0.78567
|
|
22 5PY 0.55486 -0.73084 0.00000 -0.81376 0.00000
|
|
23 5PZ -0.04162 0.65297 0.00000 -0.22358 0.00000
|
|
24 6D 0 -0.03020 -0.00985 0.00000 0.10577 0.00000
|
|
25 6D+1 0.00000 0.00000 -0.06406 0.00000 -0.07758
|
|
26 6D-1 0.04586 -0.12781 0.00000 -0.03890 0.00000
|
|
27 6D+2 -0.00167 -0.04697 0.00000 0.12303 0.00000
|
|
28 6D-2 0.00000 0.00000 -0.00004 0.00000 0.01894
|
|
29 3 C 1S 0.05258 0.03514 0.00000 0.01037 0.00000
|
|
30 2S 0.25104 -0.15000 0.00000 0.20059 0.00000
|
|
31 3S -0.51394 -0.17134 0.00000 -0.01183 0.00000
|
|
32 4PX 0.00000 0.00000 0.54396 0.00000 -0.66827
|
|
33 4PY -0.36900 0.00281 0.00000 -0.12211 0.00000
|
|
34 4PZ 0.00993 -0.08206 0.00000 0.06139 0.00000
|
|
35 5PX 0.00000 0.00000 -0.71766 0.00000 1.33391
|
|
36 5PY 0.48152 -1.05202 0.00000 -0.02675 0.00000
|
|
37 5PZ -0.50660 -1.21162 0.00000 -0.15427 0.00000
|
|
38 6D 0 0.06963 0.00048 0.00000 0.07753 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.01273 0.00000 0.03519
|
|
40 6D-1 -0.01373 0.04263 0.00000 -0.02263 0.00000
|
|
41 6D+2 -0.11546 -0.07956 0.00000 -0.06310 0.00000
|
|
42 6D-2 0.00000 0.00000 -0.10520 0.00000 -0.04616
|
|
43 4 C 1S 0.05258 -0.03514 0.00000 0.01037 0.00000
|
|
44 2S 0.25104 0.15000 0.00000 0.20059 0.00000
|
|
45 3S -0.51394 0.17134 0.00000 -0.01183 0.00000
|
|
46 4PX 0.00000 0.00000 0.54396 0.00000 0.66827
|
|
47 4PY 0.36900 0.00281 0.00000 0.12211 0.00000
|
|
48 4PZ 0.00993 0.08206 0.00000 0.06139 0.00000
|
|
49 5PX 0.00000 0.00000 -0.71766 0.00000 -1.33391
|
|
50 5PY -0.48152 -1.05202 0.00000 0.02675 0.00000
|
|
51 5PZ -0.50660 1.21162 0.00000 -0.15427 0.00000
|
|
52 6D 0 0.06963 -0.00048 0.00000 0.07753 0.00000
|
|
53 6D+1 0.00000 0.00000 -0.01273 0.00000 -0.03519
|
|
54 6D-1 0.01373 0.04263 0.00000 0.02263 0.00000
|
|
55 6D+2 -0.11546 0.07956 0.00000 -0.06310 0.00000
|
|
56 6D-2 0.00000 0.00000 0.10520 0.00000 -0.04616
|
|
57 5 N 1S -0.03760 0.00000 0.00000 0.03701 0.00000
|
|
58 2S 0.10299 0.00000 0.00000 -0.26538 0.00000
|
|
59 3S -0.52083 0.00000 0.00000 1.27396 0.00000
|
|
60 4PX 0.00000 0.00000 -0.10700 0.00000 0.00000
|
|
61 4PY 0.00000 0.10091 0.00000 0.00000 0.00000
|
|
62 4PZ 0.13112 0.00000 0.00000 0.14941 0.00000
|
|
63 5PX 0.00000 0.00000 -0.08774 0.00000 0.00000
|
|
64 5PY 0.00000 0.13058 0.00000 0.00000 0.00000
|
|
65 5PZ -0.11203 0.00000 0.00000 -0.51389 0.00000
|
|
66 6D 0 -0.08388 0.00000 0.00000 0.03786 0.00000
|
|
67 6D+1 0.00000 0.00000 0.04905 0.00000 0.00000
|
|
68 6D-1 0.00000 0.10276 0.00000 0.00000 0.00000
|
|
69 6D+2 0.06205 0.00000 0.00000 -0.15575 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.02967
|
|
71 6 H 1S -0.40673 0.00000 0.00000 0.19806 0.00000
|
|
72 2S 0.35556 0.00000 0.00000 0.03292 0.00000
|
|
73 3PX 0.00000 0.00000 0.04079 0.00000 0.00000
|
|
74 3PY 0.00000 0.10703 0.00000 0.00000 0.00000
|
|
75 3PZ -0.15425 0.00000 0.00000 0.06022 0.00000
|
|
76 7 H 1S -0.14916 -0.36450 0.00000 -0.40531 0.00000
|
|
77 2S 0.27140 0.71335 0.00000 0.21080 0.00000
|
|
78 3PX 0.00000 0.00000 -0.00897 0.00000 -0.00575
|
|
79 3PY -0.01383 -0.07306 0.00000 -0.08035 0.00000
|
|
80 3PZ -0.05443 -0.08008 0.00000 -0.01128 0.00000
|
|
81 8 H 1S -0.14916 0.36450 0.00000 -0.40531 0.00000
|
|
82 2S 0.27140 -0.71335 0.00000 0.21080 0.00000
|
|
83 3PX 0.00000 0.00000 -0.00897 0.00000 0.00575
|
|
84 3PY 0.01383 -0.07306 0.00000 0.08035 0.00000
|
|
85 3PZ -0.05443 0.08008 0.00000 -0.01128 0.00000
|
|
86 9 H 1S 0.31572 0.08772 0.00000 -0.03457 0.00000
|
|
87 2S -0.44809 -0.13386 0.00000 -0.13677 0.00000
|
|
88 3PX 0.00000 0.00000 0.00046 0.00000 0.00334
|
|
89 3PY 0.03883 -0.02262 0.00000 0.02014 0.00000
|
|
90 3PZ -0.08647 -0.04846 0.00000 -0.03136 0.00000
|
|
91 10 H 1S 0.31572 -0.08772 0.00000 -0.03457 0.00000
|
|
92 2S -0.44809 0.13386 0.00000 -0.13677 0.00000
|
|
93 3PX 0.00000 0.00000 0.00046 0.00000 -0.00334
|
|
94 3PY -0.03883 -0.02262 0.00000 -0.02014 0.00000
|
|
95 3PZ -0.08647 0.04846 0.00000 -0.03136 0.00000
|
|
41 42 43 44 45
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.87840 0.88927 0.97862 0.98043 1.00483
|
|
1 1 C 1S -0.00460 0.00389 -0.01055 -0.01688 -0.01952
|
|
2 2S 0.13902 -0.26064 -0.11818 -0.58568 0.08715
|
|
3 3S -1.18996 0.15200 -0.86094 1.16813 -1.01628
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.10838 -0.25573 -0.36497 -0.45291 -0.18054
|
|
6 4PZ -0.37517 -0.30452 -0.18833 -0.17173 0.02142
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.61414 1.26483 1.79878 1.33971 1.13290
|
|
9 5PZ 1.74497 0.88837 1.22735 0.76497 -0.20495
|
|
10 6D 0 -0.15554 -0.14724 -0.11460 -0.10742 -0.00674
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.09548 0.06807 -0.10419 0.11522 0.03690
|
|
13 6D+2 -0.04159 -0.01227 0.00966 -0.05266 0.16025
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00460 -0.00389 0.01055 -0.01688 -0.01952
|
|
16 2S 0.13902 0.26064 0.11818 -0.58568 0.08715
|
|
17 3S -1.18996 -0.15200 0.86094 1.16813 -1.01628
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.10838 -0.25573 -0.36497 0.45291 0.18054
|
|
20 4PZ -0.37517 0.30452 0.18833 -0.17173 0.02142
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.61414 1.26483 1.79878 -1.33971 -1.13290
|
|
23 5PZ 1.74497 -0.88837 -1.22735 0.76497 -0.20495
|
|
24 6D 0 -0.15554 0.14724 0.11460 -0.10742 -0.00674
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.09548 0.06807 -0.10419 -0.11522 -0.03690
|
|
27 6D+2 -0.04159 0.01227 -0.00966 -0.05266 0.16025
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00656 0.01719 0.01406 0.00422 0.00405
|
|
30 2S 0.16074 -0.10646 -0.05698 -0.48238 0.15398
|
|
31 3S 1.08989 -0.08519 2.66960 1.47848 -0.78693
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.01512 -0.46835 0.37559 -0.14104 0.18961
|
|
34 4PZ -0.33515 -0.02048 -0.45024 0.04025 -0.39846
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.00003 1.52044 -2.09979 0.31209 -1.01929
|
|
37 5PZ 1.52685 -0.16558 2.54945 -0.12580 1.20610
|
|
38 6D 0 0.12036 0.17483 0.01623 0.07739 0.04082
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.22175 -0.02915 0.02349 -0.07384 0.05452
|
|
41 6D+2 -0.04337 0.12223 -0.13600 0.00657 0.06832
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.00656 -0.01719 -0.01406 0.00422 0.00405
|
|
44 2S 0.16074 0.10646 0.05698 -0.48238 0.15398
|
|
45 3S 1.08989 0.08519 -2.66960 1.47848 -0.78693
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.01512 -0.46835 0.37559 0.14104 -0.18961
|
|
48 4PZ -0.33515 0.02048 0.45024 0.04025 -0.39846
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00003 1.52044 -2.09979 -0.31209 1.01929
|
|
51 5PZ 1.52685 0.16558 -2.54945 -0.12580 1.20610
|
|
52 6D 0 0.12036 -0.17483 -0.01623 0.07739 0.04082
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.22175 -0.02915 0.02349 0.07384 -0.05452
|
|
55 6D+2 -0.04337 -0.12223 0.13600 0.00657 0.06832
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.02371 0.00000 0.00000 0.00757 -0.01017
|
|
58 2S -0.05181 0.00000 0.00000 -0.13543 0.01361
|
|
59 3S -0.22047 0.00000 0.00000 0.39280 0.88828
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.07169 0.02530 0.00000 0.00000
|
|
62 4PZ -0.27052 0.00000 0.00000 0.15970 0.58281
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.22799 -0.38514 0.00000 0.00000
|
|
65 5PZ 0.25509 0.00000 0.00000 -0.38642 -1.10305
|
|
66 6D 0 0.10439 0.00000 0.00000 0.00825 -0.09306
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.00768 -0.04209 0.00000 0.00000
|
|
69 6D+2 0.04562 0.00000 0.00000 -0.00529 -0.03915
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.34640 0.00000 0.00000 -0.09395 -0.20801
|
|
72 2S -0.86187 0.00000 0.00000 0.10734 1.02776
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.08366 -0.01194 0.00000 0.00000
|
|
75 3PZ 0.15665 0.00000 0.00000 -0.06740 -0.26432
|
|
76 7 H 1S -0.10678 -0.12398 -0.11474 -0.13727 0.12606
|
|
77 2S -0.50620 -1.16229 -1.11622 -1.39143 -0.43797
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.02032 0.11135 0.08513 0.17296 0.00946
|
|
80 3PZ 0.02815 0.00023 0.01958 0.06995 -0.02789
|
|
81 8 H 1S -0.10678 0.12398 0.11474 -0.13727 0.12606
|
|
82 2S -0.50620 1.16229 1.11622 -1.39143 -0.43797
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.02032 0.11135 0.08513 -0.17296 -0.00946
|
|
85 3PZ 0.02815 -0.00023 -0.01958 0.06995 -0.02789
|
|
86 9 H 1S -0.10294 0.05418 0.13018 -0.13492 0.24970
|
|
87 2S 0.98258 -0.83963 1.53704 -0.56574 1.03968
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.06030 0.02265 -0.05928 0.04812 -0.07560
|
|
90 3PZ 0.07019 -0.09249 0.07598 -0.06870 0.08360
|
|
91 10 H 1S -0.10294 -0.05418 -0.13018 -0.13492 0.24970
|
|
92 2S 0.98258 0.83963 -1.53704 -0.56574 1.03968
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.06030 0.02265 -0.05928 -0.04812 0.07560
|
|
95 3PZ 0.07019 0.09249 -0.07598 -0.06870 0.08360
|
|
46 47 48 49 50
|
|
(B1)--V (B2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.06363 1.07734 1.08977 1.13150 1.14630
|
|
1 1 C 1S 0.00000 -0.00939 0.00000 -0.00278 0.01654
|
|
2 2S 0.00000 -0.84705 0.00000 0.08346 0.74635
|
|
3 3S 0.00000 3.92142 0.00000 -1.19549 -3.74187
|
|
4 4PX 0.08545 0.00000 0.13217 0.00000 0.00000
|
|
5 4PY 0.00000 -0.12465 0.00000 -0.18089 0.12264
|
|
6 4PZ 0.00000 0.08108 0.00000 0.15619 -0.14225
|
|
7 5PX -0.51815 0.00000 -0.23575 0.00000 0.00000
|
|
8 5PY 0.00000 -0.10483 0.00000 2.90128 0.33491
|
|
9 5PZ 0.00000 -0.68378 0.00000 -1.28415 1.58859
|
|
10 6D 0 0.00000 0.07087 0.00000 0.10343 -0.10426
|
|
11 6D+1 -0.05058 0.00000 0.08444 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00520 0.00000 0.20640 -0.10300
|
|
13 6D+2 0.00000 0.00462 0.00000 0.16688 0.05262
|
|
14 6D-2 0.00137 0.00000 0.34594 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00939 0.00000 0.00278 0.01654
|
|
16 2S 0.00000 0.84705 0.00000 -0.08346 0.74635
|
|
17 3S 0.00000 -3.92142 0.00000 1.19549 -3.74187
|
|
18 4PX 0.08545 0.00000 0.13217 0.00000 0.00000
|
|
19 4PY 0.00000 -0.12465 0.00000 -0.18089 -0.12264
|
|
20 4PZ 0.00000 -0.08108 0.00000 -0.15619 -0.14225
|
|
21 5PX -0.51815 0.00000 -0.23575 0.00000 0.00000
|
|
22 5PY 0.00000 -0.10483 0.00000 2.90128 -0.33491
|
|
23 5PZ 0.00000 0.68378 0.00000 1.28415 1.58859
|
|
24 6D 0 0.00000 -0.07087 0.00000 -0.10343 -0.10426
|
|
25 6D+1 -0.05058 0.00000 0.08444 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00520 0.00000 0.20640 0.10300
|
|
27 6D+2 0.00000 -0.00462 0.00000 -0.16688 0.05262
|
|
28 6D-2 -0.00137 0.00000 -0.34594 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.00971 0.00000 -0.00296 -0.02129
|
|
30 2S 0.00000 -0.51635 0.00000 0.21434 -0.93590
|
|
31 3S 0.00000 0.90623 0.00000 1.36471 3.77473
|
|
32 4PX -0.12506 0.00000 0.15344 0.00000 0.00000
|
|
33 4PY 0.00000 0.20413 0.00000 0.17222 -0.10021
|
|
34 4PZ 0.00000 0.33025 0.00000 0.17883 -0.01096
|
|
35 5PX 0.19366 0.00000 -0.01323 0.00000 0.00000
|
|
36 5PY 0.00000 -1.39709 0.00000 -2.49844 0.82496
|
|
37 5PZ 0.00000 -2.53684 0.00000 -0.30722 1.10129
|
|
38 6D 0 0.00000 -0.23061 0.00000 -0.00581 0.14994
|
|
39 6D+1 0.08407 0.00000 -0.24525 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.04248 0.00000 -0.05135 0.06363
|
|
41 6D+2 0.00000 -0.06336 0.00000 -0.08794 0.12109
|
|
42 6D-2 -0.09964 0.00000 0.17013 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.00971 0.00000 0.00296 -0.02129
|
|
44 2S 0.00000 0.51635 0.00000 -0.21434 -0.93590
|
|
45 3S 0.00000 -0.90623 0.00000 -1.36471 3.77473
|
|
46 4PX -0.12506 0.00000 0.15344 0.00000 0.00000
|
|
47 4PY 0.00000 0.20413 0.00000 0.17222 0.10021
|
|
48 4PZ 0.00000 -0.33025 0.00000 -0.17883 -0.01096
|
|
49 5PX 0.19366 0.00000 -0.01323 0.00000 0.00000
|
|
50 5PY 0.00000 -1.39709 0.00000 -2.49844 -0.82496
|
|
51 5PZ 0.00000 2.53684 0.00000 0.30722 1.10129
|
|
52 6D 0 0.00000 0.23061 0.00000 0.00581 0.14994
|
|
53 6D+1 0.08407 0.00000 -0.24525 0.00000 0.00000
|
|
54 6D-1 0.00000 -0.04248 0.00000 -0.05135 -0.06363
|
|
55 6D+2 0.00000 0.06336 0.00000 0.08794 0.12109
|
|
56 6D-2 0.09964 0.00000 -0.17013 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01198
|
|
58 2S 0.00000 0.00000 0.00000 0.00000 0.25889
|
|
59 3S 0.00000 0.00000 0.00000 0.00000 0.08401
|
|
60 4PX -0.96277 0.00000 -0.21513 0.00000 0.00000
|
|
61 4PY 0.00000 0.17199 0.00000 -0.63937 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.19167
|
|
63 5PX 1.34230 0.00000 0.49248 0.00000 0.00000
|
|
64 5PY 0.00000 -0.82687 0.00000 2.57176 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 -1.04225
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.03405
|
|
67 6D+1 0.01745 0.00000 0.13768 0.00000 0.00000
|
|
68 6D-1 0.00000 0.04766 0.00000 -0.09263 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03683
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.21715
|
|
72 2S 0.00000 0.00000 0.00000 0.00000 0.24234
|
|
73 3PX 0.04418 0.00000 0.18400 0.00000 0.00000
|
|
74 3PY 0.00000 0.00386 0.00000 0.00845 0.00000
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12687
|
|
76 7 H 1S 0.00000 -0.11868 0.00000 -0.51841 0.12484
|
|
77 2S 0.00000 -0.41982 0.00000 -0.62962 0.16995
|
|
78 3PX -0.07955 0.00000 0.11483 0.00000 0.00000
|
|
79 3PY 0.00000 0.11719 0.00000 -0.06789 -0.12821
|
|
80 3PZ 0.00000 0.05507 0.00000 0.00641 -0.01638
|
|
81 8 H 1S 0.00000 0.11868 0.00000 0.51841 0.12484
|
|
82 2S 0.00000 0.41982 0.00000 0.62962 0.16995
|
|
83 3PX -0.07955 0.00000 0.11483 0.00000 0.00000
|
|
84 3PY 0.00000 0.11719 0.00000 -0.06789 0.12821
|
|
85 3PZ 0.00000 -0.05507 0.00000 -0.00641 -0.01638
|
|
86 9 H 1S 0.00000 -0.24989 0.00000 0.16646 -0.13334
|
|
87 2S 0.00000 -0.69641 0.00000 0.33953 -0.34371
|
|
88 3PX -0.04286 0.00000 0.13792 0.00000 0.00000
|
|
89 3PY 0.00000 0.04160 0.00000 -0.00708 0.08154
|
|
90 3PZ 0.00000 -0.04955 0.00000 -0.02144 -0.09320
|
|
91 10 H 1S 0.00000 0.24989 0.00000 -0.16646 -0.13334
|
|
92 2S 0.00000 0.69641 0.00000 -0.33953 -0.34371
|
|
93 3PX -0.04286 0.00000 0.13792 0.00000 0.00000
|
|
94 3PY 0.00000 0.04160 0.00000 -0.00708 -0.08154
|
|
95 3PZ 0.00000 0.04955 0.00000 0.02144 -0.09320
|
|
51 52 53 54 55
|
|
(B1)--V (A1)--V (B2)--V (A2)--V (A2)--V
|
|
Eigenvalues -- 1.24208 1.25087 1.27913 1.29931 1.33503
|
|
1 1 C 1S 0.00000 0.01505 -0.00699 0.00000 0.00000
|
|
2 2S 0.00000 -0.13164 -0.65339 0.00000 0.00000
|
|
3 3S 0.00000 -0.90321 0.08356 0.00000 0.00000
|
|
4 4PX -0.09504 0.00000 0.00000 0.07977 0.13660
|
|
5 4PY 0.00000 0.06279 0.20419 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.08357 0.19353 0.00000 0.00000
|
|
7 5PX -0.01544 0.00000 0.00000 -0.08238 -0.26610
|
|
8 5PY 0.00000 2.26046 -0.18968 0.00000 0.00000
|
|
9 5PZ 0.00000 0.84547 -0.51908 0.00000 0.00000
|
|
10 6D 0 0.00000 0.02165 -0.01476 0.00000 0.00000
|
|
11 6D+1 -0.29330 0.00000 0.00000 0.43261 -0.08191
|
|
12 6D-1 0.00000 -0.15733 0.03502 0.00000 0.00000
|
|
13 6D+2 0.00000 0.07390 0.10379 0.00000 0.00000
|
|
14 6D-2 0.01499 0.00000 0.00000 -0.08881 0.45781
|
|
15 2 C 1S 0.00000 0.01505 0.00699 0.00000 0.00000
|
|
16 2S 0.00000 -0.13164 0.65339 0.00000 0.00000
|
|
17 3S 0.00000 -0.90321 -0.08356 0.00000 0.00000
|
|
18 4PX -0.09504 0.00000 0.00000 -0.07977 -0.13660
|
|
19 4PY 0.00000 -0.06279 0.20419 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.08357 -0.19353 0.00000 0.00000
|
|
21 5PX -0.01544 0.00000 0.00000 0.08238 0.26610
|
|
22 5PY 0.00000 -2.26046 -0.18968 0.00000 0.00000
|
|
23 5PZ 0.00000 0.84547 0.51908 0.00000 0.00000
|
|
24 6D 0 0.00000 0.02165 0.01476 0.00000 0.00000
|
|
25 6D+1 -0.29330 0.00000 0.00000 -0.43261 0.08191
|
|
26 6D-1 0.00000 0.15733 0.03502 0.00000 0.00000
|
|
27 6D+2 0.00000 0.07390 -0.10379 0.00000 0.00000
|
|
28 6D-2 -0.01499 0.00000 0.00000 -0.08881 0.45781
|
|
29 3 C 1S 0.00000 -0.01812 -0.01575 0.00000 0.00000
|
|
30 2S 0.00000 -0.24993 0.31915 0.00000 0.00000
|
|
31 3S 0.00000 0.66722 -0.20514 0.00000 0.00000
|
|
32 4PX 0.02953 0.00000 0.00000 0.15951 0.04236
|
|
33 4PY 0.00000 0.25593 -0.07569 0.00000 0.00000
|
|
34 4PZ 0.00000 0.05988 -0.00830 0.00000 0.00000
|
|
35 5PX -0.01056 0.00000 0.00000 -0.08295 -0.08190
|
|
36 5PY 0.00000 -1.52466 -1.33799 0.00000 0.00000
|
|
37 5PZ 0.00000 1.55830 2.08846 0.00000 0.00000
|
|
38 6D 0 0.00000 0.05156 -0.01734 0.00000 0.00000
|
|
39 6D+1 0.19469 0.00000 0.00000 -0.26963 -0.09721
|
|
40 6D-1 0.00000 -0.13734 -0.20648 0.00000 0.00000
|
|
41 6D+2 0.00000 0.11864 0.03097 0.00000 0.00000
|
|
42 6D-2 0.40591 0.00000 0.00000 -0.02990 0.09284
|
|
43 4 C 1S 0.00000 -0.01812 0.01575 0.00000 0.00000
|
|
44 2S 0.00000 -0.24993 -0.31915 0.00000 0.00000
|
|
45 3S 0.00000 0.66722 0.20514 0.00000 0.00000
|
|
46 4PX 0.02953 0.00000 0.00000 -0.15951 -0.04236
|
|
47 4PY 0.00000 -0.25593 -0.07569 0.00000 0.00000
|
|
48 4PZ 0.00000 0.05988 0.00830 0.00000 0.00000
|
|
49 5PX -0.01056 0.00000 0.00000 0.08295 0.08190
|
|
50 5PY 0.00000 1.52466 -1.33799 0.00000 0.00000
|
|
51 5PZ 0.00000 1.55830 -2.08846 0.00000 0.00000
|
|
52 6D 0 0.00000 0.05156 0.01734 0.00000 0.00000
|
|
53 6D+1 0.19469 0.00000 0.00000 0.26963 0.09721
|
|
54 6D-1 0.00000 0.13734 -0.20648 0.00000 0.00000
|
|
55 6D+2 0.00000 0.11864 -0.03097 0.00000 0.00000
|
|
56 6D-2 -0.40591 0.00000 0.00000 -0.02990 0.09284
|
|
57 5 N 1S 0.00000 -0.03043 0.00000 0.00000 0.00000
|
|
58 2S 0.00000 0.21717 0.00000 0.00000 0.00000
|
|
59 3S 0.00000 1.31218 0.00000 0.00000 0.00000
|
|
60 4PX 0.00219 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.16119 0.00000 0.00000
|
|
62 4PZ 0.00000 -0.25574 0.00000 0.00000 0.00000
|
|
63 5PX 0.13572 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.11012 0.00000 0.00000
|
|
65 5PZ 0.00000 -0.31630 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.05797 0.00000 0.00000 0.00000
|
|
67 6D+1 0.04278 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.06925 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.03437 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.17989 -0.16394
|
|
71 6 H 1S 0.00000 0.04953 0.00000 0.00000 0.00000
|
|
72 2S 0.00000 -0.06326 0.00000 0.00000 0.00000
|
|
73 3PX 0.15689 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.06406 0.00000 0.00000
|
|
75 3PZ 0.00000 0.06216 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 -0.60860 0.08464 0.00000 0.00000
|
|
77 2S 0.00000 -0.82087 0.10818 0.00000 0.00000
|
|
78 3PX -0.15444 0.00000 0.00000 0.07129 0.32305
|
|
79 3PY 0.00000 -0.07818 0.02666 0.00000 0.00000
|
|
80 3PZ 0.00000 -0.08067 -0.06207 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.60860 -0.08464 0.00000 0.00000
|
|
82 2S 0.00000 -0.82087 -0.10818 0.00000 0.00000
|
|
83 3PX -0.15444 0.00000 0.00000 -0.07129 -0.32305
|
|
84 3PY 0.00000 0.07818 0.02666 0.00000 0.00000
|
|
85 3PZ 0.00000 -0.08067 0.06207 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.59227 0.81120 0.00000 0.00000
|
|
87 2S 0.00000 0.71595 0.96056 0.00000 0.00000
|
|
88 3PX 0.07583 0.00000 0.00000 0.22878 0.07323
|
|
89 3PY 0.00000 -0.00922 0.11934 0.00000 0.00000
|
|
90 3PZ 0.00000 -0.11238 -0.03343 0.00000 0.00000
|
|
91 10 H 1S 0.00000 0.59227 -0.81120 0.00000 0.00000
|
|
92 2S 0.00000 0.71595 -0.96056 0.00000 0.00000
|
|
93 3PX 0.07583 0.00000 0.00000 -0.22878 -0.07323
|
|
94 3PY 0.00000 0.00922 0.11934 0.00000 0.00000
|
|
95 3PZ 0.00000 -0.11238 0.03343 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.35751 1.37407 1.46721 1.55401 1.57014
|
|
1 1 C 1S -0.01737 0.00000 0.01896 0.00468 0.06656
|
|
2 2S 0.06203 0.00000 0.42312 0.22096 0.81544
|
|
3 3S -1.54797 0.00000 -0.25381 -1.28454 -7.53734
|
|
4 4PX 0.00000 0.01591 0.00000 0.00000 0.00000
|
|
5 4PY 0.08632 0.00000 -0.25455 0.10021 -0.12230
|
|
6 4PZ -0.07290 0.00000 0.03296 -0.01438 0.20993
|
|
7 5PX 0.00000 -0.14455 0.00000 0.00000 0.00000
|
|
8 5PY -0.73146 0.00000 -0.62940 0.55572 4.13208
|
|
9 5PZ -1.30766 0.00000 -0.80093 0.19213 2.63708
|
|
10 6D 0 -0.17779 0.00000 0.07612 -0.06878 -0.10821
|
|
11 6D+1 0.00000 -0.12204 0.00000 0.00000 0.00000
|
|
12 6D-1 0.19813 0.00000 -0.08656 0.18649 -0.28555
|
|
13 6D+2 0.09117 0.00000 0.02261 -0.28845 0.02858
|
|
14 6D-2 0.00000 0.26259 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01737 0.00000 0.01896 0.00468 -0.06656
|
|
16 2S -0.06203 0.00000 0.42312 0.22096 -0.81544
|
|
17 3S 1.54797 0.00000 -0.25381 -1.28454 7.53734
|
|
18 4PX 0.00000 0.01591 0.00000 0.00000 0.00000
|
|
19 4PY 0.08632 0.00000 0.25455 -0.10021 -0.12230
|
|
20 4PZ 0.07290 0.00000 0.03296 -0.01438 -0.20993
|
|
21 5PX 0.00000 -0.14455 0.00000 0.00000 0.00000
|
|
22 5PY -0.73146 0.00000 0.62940 -0.55572 4.13208
|
|
23 5PZ 1.30766 0.00000 -0.80093 0.19213 -2.63708
|
|
24 6D 0 0.17779 0.00000 0.07612 -0.06878 0.10821
|
|
25 6D+1 0.00000 -0.12204 0.00000 0.00000 0.00000
|
|
26 6D-1 0.19813 0.00000 0.08656 -0.18649 -0.28555
|
|
27 6D+2 -0.09117 0.00000 0.02261 -0.28845 -0.02858
|
|
28 6D-2 0.00000 -0.26259 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00438 0.00000 0.00399 -0.02667 -0.11109
|
|
30 2S -0.66981 0.00000 -0.14762 -0.24677 -1.24668
|
|
31 3S 1.20490 0.00000 -0.52250 0.96974 12.31786
|
|
32 4PX 0.00000 -0.11475 0.00000 0.00000 0.00000
|
|
33 4PY 0.18975 0.00000 -0.10529 0.09970 -0.04202
|
|
34 4PZ -0.16238 0.00000 -0.08171 -0.14513 0.01753
|
|
35 5PX 0.00000 0.19807 0.00000 0.00000 0.00000
|
|
36 5PY -0.69838 0.00000 -0.19000 -0.01269 -4.31776
|
|
37 5PZ 0.12637 0.00000 0.22355 0.47792 5.60998
|
|
38 6D 0 -0.09244 0.00000 -0.03260 0.23864 0.05840
|
|
39 6D+1 0.00000 0.21427 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00912 0.00000 0.12447 -0.23677 -0.22266
|
|
41 6D+2 -0.01132 0.00000 0.13519 -0.05746 -0.10769
|
|
42 6D-2 0.00000 -0.16605 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00438 0.00000 0.00399 -0.02667 0.11109
|
|
44 2S 0.66981 0.00000 -0.14762 -0.24677 1.24668
|
|
45 3S -1.20490 0.00000 -0.52250 0.96974 -12.31786
|
|
46 4PX 0.00000 -0.11475 0.00000 0.00000 0.00000
|
|
47 4PY 0.18975 0.00000 0.10529 -0.09970 -0.04202
|
|
48 4PZ 0.16238 0.00000 -0.08171 -0.14513 -0.01753
|
|
49 5PX 0.00000 0.19807 0.00000 0.00000 0.00000
|
|
50 5PY -0.69838 0.00000 0.19000 0.01269 -4.31776
|
|
51 5PZ -0.12637 0.00000 0.22355 0.47792 -5.60998
|
|
52 6D 0 0.09244 0.00000 -0.03260 0.23864 -0.05840
|
|
53 6D+1 0.00000 0.21427 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00912 0.00000 -0.12447 0.23677 -0.22266
|
|
55 6D+2 0.01132 0.00000 0.13519 -0.05746 0.10769
|
|
56 6D-2 0.00000 0.16605 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00835 -0.02286 0.00000
|
|
58 2S 0.00000 0.00000 -0.48042 -0.93583 0.00000
|
|
59 3S 0.00000 0.00000 0.93793 2.46314 0.00000
|
|
60 4PX 0.00000 0.21616 0.00000 0.00000 0.00000
|
|
61 4PY -0.49558 0.00000 0.00000 0.00000 0.01709
|
|
62 4PZ 0.00000 0.00000 -0.28971 -0.02289 0.00000
|
|
63 5PX 0.00000 -0.16535 0.00000 0.00000 0.00000
|
|
64 5PY 2.02975 0.00000 0.00000 0.00000 0.62272
|
|
65 5PZ 0.00000 0.00000 2.16904 0.61124 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.15178 0.08197 0.00000
|
|
67 6D+1 0.00000 0.19676 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00887 0.00000 0.00000 0.00000 -0.12317
|
|
69 6D+2 0.00000 0.00000 -0.05850 0.02092 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.98380 -0.75445 0.00000
|
|
72 2S 0.00000 0.00000 -0.53826 -0.38054 0.00000
|
|
73 3PX 0.00000 0.45844 0.00000 0.00000 0.00000
|
|
74 3PY 0.28468 0.00000 0.00000 0.00000 0.01780
|
|
75 3PZ 0.00000 0.00000 0.17698 0.04683 0.00000
|
|
76 7 H 1S 0.58493 0.00000 0.50036 -0.34504 -0.30871
|
|
77 2S 0.64171 0.00000 0.33199 0.05238 -1.11249
|
|
78 3PX 0.00000 0.12383 0.00000 0.00000 0.00000
|
|
79 3PY 0.07655 0.00000 0.15900 -0.06008 -0.16693
|
|
80 3PZ -0.01979 0.00000 -0.10356 -0.15376 -0.06497
|
|
81 8 H 1S -0.58493 0.00000 0.50036 -0.34504 0.30871
|
|
82 2S -0.64171 0.00000 0.33199 0.05238 1.11249
|
|
83 3PX 0.00000 0.12383 0.00000 0.00000 0.00000
|
|
84 3PY 0.07655 0.00000 -0.15900 0.06008 -0.16693
|
|
85 3PZ 0.01979 0.00000 -0.10356 -0.15376 0.06497
|
|
86 9 H 1S -0.07014 0.00000 0.34919 -0.38268 0.36206
|
|
87 2S 0.03574 0.00000 0.06937 0.18426 1.53417
|
|
88 3PX 0.00000 -0.24943 0.00000 0.00000 0.00000
|
|
89 3PY 0.01529 0.00000 0.01310 -0.07769 0.16736
|
|
90 3PZ 0.03120 0.00000 -0.08070 0.06091 -0.23301
|
|
91 10 H 1S 0.07014 0.00000 0.34919 -0.38268 -0.36206
|
|
92 2S -0.03574 0.00000 0.06937 0.18426 -1.53417
|
|
93 3PX 0.00000 -0.24943 0.00000 0.00000 0.00000
|
|
94 3PY 0.01529 0.00000 -0.01310 0.07769 0.16736
|
|
95 3PZ -0.03120 0.00000 -0.08070 0.06091 0.23301
|
|
61 62 63 64 65
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.69997 1.76393 1.76881 1.76924 1.79826
|
|
1 1 C 1S 0.03939 0.00000 0.00015 0.00711 0.00000
|
|
2 2S 0.13578 0.00000 0.01134 0.35421 0.00000
|
|
3 3S -2.94518 0.00000 1.45844 -0.60300 0.00000
|
|
4 4PX 0.00000 -0.06299 0.00000 0.00000 -0.19052
|
|
5 4PY 0.22315 0.00000 -0.05328 -0.06713 0.00000
|
|
6 4PZ -0.19795 0.00000 0.04912 -0.18103 0.00000
|
|
7 5PX 0.00000 -0.48113 0.00000 0.00000 -0.64837
|
|
8 5PY 1.91211 0.00000 -0.62516 0.58564 0.00000
|
|
9 5PZ 0.26962 0.00000 0.82828 0.72830 0.00000
|
|
10 6D 0 -0.10278 0.00000 -0.23675 -0.20581 0.00000
|
|
11 6D+1 0.00000 0.31952 0.00000 0.00000 0.11412
|
|
12 6D-1 0.31663 0.00000 -0.11756 -0.07207 0.00000
|
|
13 6D+2 0.55298 0.00000 -0.21379 0.11522 0.00000
|
|
14 6D-2 0.00000 0.00702 0.00000 0.00000 0.18832
|
|
15 2 C 1S 0.03939 0.00000 -0.00015 0.00711 0.00000
|
|
16 2S 0.13578 0.00000 -0.01134 0.35421 0.00000
|
|
17 3S -2.94518 0.00000 -1.45844 -0.60300 0.00000
|
|
18 4PX 0.00000 0.06299 0.00000 0.00000 -0.19052
|
|
19 4PY -0.22315 0.00000 -0.05328 0.06713 0.00000
|
|
20 4PZ -0.19795 0.00000 -0.04912 -0.18103 0.00000
|
|
21 5PX 0.00000 0.48113 0.00000 0.00000 -0.64837
|
|
22 5PY -1.91211 0.00000 -0.62516 -0.58564 0.00000
|
|
23 5PZ 0.26962 0.00000 -0.82828 0.72830 0.00000
|
|
24 6D 0 -0.10278 0.00000 0.23675 -0.20581 0.00000
|
|
25 6D+1 0.00000 -0.31952 0.00000 0.00000 0.11412
|
|
26 6D-1 -0.31663 0.00000 -0.11756 0.07207 0.00000
|
|
27 6D+2 0.55298 0.00000 0.21379 0.11522 0.00000
|
|
28 6D-2 0.00000 0.00702 0.00000 0.00000 -0.18832
|
|
29 3 C 1S 0.00098 0.00000 0.00524 0.00761 0.00000
|
|
30 2S 0.20937 0.00000 0.47054 0.04122 0.00000
|
|
31 3S 1.18800 0.00000 -0.92509 0.45054 0.00000
|
|
32 4PX 0.00000 0.15673 0.00000 0.00000 0.07751
|
|
33 4PY -0.05194 0.00000 0.06041 0.16293 0.00000
|
|
34 4PZ 0.15095 0.00000 0.27667 0.14382 0.00000
|
|
35 5PX 0.00000 0.86238 0.00000 0.00000 0.31101
|
|
36 5PY -0.01690 0.00000 0.71217 -0.40530 0.00000
|
|
37 5PZ 0.61107 0.00000 -1.28490 -0.05337 0.00000
|
|
38 6D 0 0.05719 0.00000 -0.09733 -0.22679 0.00000
|
|
39 6D+1 0.00000 0.19193 0.00000 0.00000 0.36706
|
|
40 6D-1 -0.02553 0.00000 -0.03616 -0.09675 0.00000
|
|
41 6D+2 0.25825 0.00000 0.01128 -0.03734 0.00000
|
|
42 6D-2 0.00000 -0.33819 0.00000 0.00000 0.20868
|
|
43 4 C 1S 0.00098 0.00000 -0.00524 0.00761 0.00000
|
|
44 2S 0.20937 0.00000 -0.47054 0.04122 0.00000
|
|
45 3S 1.18800 0.00000 0.92509 0.45054 0.00000
|
|
46 4PX 0.00000 -0.15673 0.00000 0.00000 0.07751
|
|
47 4PY 0.05194 0.00000 0.06041 -0.16293 0.00000
|
|
48 4PZ 0.15095 0.00000 -0.27667 0.14382 0.00000
|
|
49 5PX 0.00000 -0.86238 0.00000 0.00000 0.31101
|
|
50 5PY 0.01690 0.00000 0.71217 0.40530 0.00000
|
|
51 5PZ 0.61107 0.00000 1.28490 -0.05337 0.00000
|
|
52 6D 0 0.05719 0.00000 0.09733 -0.22679 0.00000
|
|
53 6D+1 0.00000 -0.19193 0.00000 0.00000 0.36706
|
|
54 6D-1 0.02553 0.00000 -0.03616 0.09675 0.00000
|
|
55 6D+2 0.25825 0.00000 -0.01128 -0.03734 0.00000
|
|
56 6D-2 0.00000 -0.33819 0.00000 0.00000 -0.20868
|
|
57 5 N 1S -0.09601 0.00000 0.00000 0.00446 0.00000
|
|
58 2S -0.81617 0.00000 0.00000 -0.29541 0.00000
|
|
59 3S 5.10421 0.00000 0.00000 0.62508 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13589
|
|
61 4PY 0.00000 0.00000 -0.17103 0.00000 0.00000
|
|
62 4PZ -0.04983 0.00000 0.00000 0.11791 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.95812
|
|
64 5PY 0.00000 0.00000 -0.91059 0.00000 0.00000
|
|
65 5PZ -1.97840 0.00000 0.00000 -0.65138 0.00000
|
|
66 6D 0 -0.05529 0.00000 0.00000 -0.00943 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10265
|
|
68 6D-1 0.00000 0.00000 -0.05114 0.00000 0.00000
|
|
69 6D+2 0.20889 0.00000 0.00000 0.04580 0.00000
|
|
70 6D-2 0.00000 0.07996 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.07693 0.00000 0.00000 0.17049 0.00000
|
|
72 2S 0.19613 0.00000 0.00000 -0.01956 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 -0.61415
|
|
74 3PY 0.00000 0.00000 0.07734 0.00000 0.00000
|
|
75 3PZ 0.28086 0.00000 0.00000 -0.00829 0.00000
|
|
76 7 H 1S 0.00874 0.00000 -0.22710 -0.09338 0.00000
|
|
77 2S -0.43644 0.00000 0.00927 -0.23308 0.00000
|
|
78 3PX 0.00000 0.31607 0.00000 0.00000 0.43593
|
|
79 3PY -0.10096 0.00000 0.16326 0.15085 0.00000
|
|
80 3PZ 0.03368 0.00000 -0.52686 -0.31712 0.00000
|
|
81 8 H 1S 0.00874 0.00000 0.22710 -0.09338 0.00000
|
|
82 2S -0.43644 0.00000 -0.00927 -0.23308 0.00000
|
|
83 3PX 0.00000 -0.31607 0.00000 0.00000 0.43593
|
|
84 3PY 0.10096 0.00000 0.16326 -0.15085 0.00000
|
|
85 3PZ 0.03368 0.00000 0.52686 -0.31712 0.00000
|
|
86 9 H 1S 0.00188 0.00000 -0.27573 0.00367 0.00000
|
|
87 2S 0.07002 0.00000 -0.36632 0.04353 0.00000
|
|
88 3PX 0.00000 -0.48581 0.00000 0.00000 -0.12494
|
|
89 3PY -0.04159 0.00000 0.14765 0.37986 0.00000
|
|
90 3PZ -0.04455 0.00000 0.16610 0.28621 0.00000
|
|
91 10 H 1S 0.00188 0.00000 0.27573 0.00367 0.00000
|
|
92 2S 0.07002 0.00000 0.36632 0.04353 0.00000
|
|
93 3PX 0.00000 0.48581 0.00000 0.00000 -0.12494
|
|
94 3PY 0.04159 0.00000 0.14765 -0.37986 0.00000
|
|
95 3PZ -0.04455 0.00000 -0.16610 0.28621 0.00000
|
|
66 67 68 69 70
|
|
(A1)--V (B1)--V (B2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 1.86278 1.90018 1.97238 1.99365 2.01170
|
|
1 1 C 1S -0.00144 0.00000 -0.01791 0.00000 -0.01620
|
|
2 2S -0.15261 0.00000 -0.11731 0.00000 -0.51642
|
|
3 3S -1.18496 0.00000 -0.91155 0.00000 -0.09231
|
|
4 4PX 0.00000 -0.10958 0.00000 -0.01668 0.00000
|
|
5 4PY 0.11671 0.00000 0.10400 0.00000 0.01722
|
|
6 4PZ 0.00962 0.00000 0.03479 0.00000 0.37014
|
|
7 5PX 0.00000 0.05152 0.00000 0.10609 0.00000
|
|
8 5PY 1.51514 0.00000 -0.59707 0.00000 -1.55271
|
|
9 5PZ -0.57847 0.00000 -0.15027 0.00000 0.95701
|
|
10 6D 0 0.21060 0.00000 0.26686 0.00000 -0.11751
|
|
11 6D+1 0.00000 0.12824 0.00000 0.71785 0.00000
|
|
12 6D-1 0.07453 0.00000 -0.30532 0.00000 -0.10294
|
|
13 6D+2 0.08826 0.00000 -0.03577 0.00000 -0.31536
|
|
14 6D-2 0.00000 -0.38241 0.00000 -0.16850 0.00000
|
|
15 2 C 1S -0.00144 0.00000 0.01791 0.00000 0.01620
|
|
16 2S -0.15261 0.00000 0.11731 0.00000 0.51642
|
|
17 3S -1.18496 0.00000 0.91155 0.00000 0.09231
|
|
18 4PX 0.00000 -0.10958 0.00000 -0.01668 0.00000
|
|
19 4PY -0.11671 0.00000 0.10400 0.00000 0.01722
|
|
20 4PZ 0.00962 0.00000 -0.03479 0.00000 -0.37014
|
|
21 5PX 0.00000 0.05152 0.00000 0.10609 0.00000
|
|
22 5PY -1.51514 0.00000 -0.59707 0.00000 -1.55271
|
|
23 5PZ -0.57847 0.00000 0.15027 0.00000 -0.95701
|
|
24 6D 0 0.21060 0.00000 -0.26686 0.00000 0.11751
|
|
25 6D+1 0.00000 0.12824 0.00000 0.71785 0.00000
|
|
26 6D-1 -0.07453 0.00000 -0.30532 0.00000 -0.10294
|
|
27 6D+2 0.08826 0.00000 0.03577 0.00000 0.31536
|
|
28 6D-2 0.00000 0.38241 0.00000 0.16850 0.00000
|
|
29 3 C 1S -0.02800 0.00000 -0.01659 0.00000 -0.00148
|
|
30 2S -0.68596 0.00000 -0.01107 0.00000 -0.06886
|
|
31 3S 0.06520 0.00000 0.43207 0.00000 -1.32841
|
|
32 4PX 0.00000 -0.10078 0.00000 0.24521 0.00000
|
|
33 4PY 0.26589 0.00000 -0.22467 0.00000 0.25830
|
|
34 4PZ -0.13467 0.00000 -0.18064 0.00000 0.15892
|
|
35 5PX 0.00000 -0.06068 0.00000 0.13536 0.00000
|
|
36 5PY -1.35744 0.00000 -0.06369 0.00000 2.16479
|
|
37 5PZ 0.87231 0.00000 0.90858 0.00000 1.49435
|
|
38 6D 0 0.12258 0.00000 -0.10234 0.00000 0.30953
|
|
39 6D+1 0.00000 0.31242 0.00000 0.20423 0.00000
|
|
40 6D-1 0.17002 0.00000 0.16116 0.00000 0.07587
|
|
41 6D+2 -0.31682 0.00000 -0.10707 0.00000 0.00943
|
|
42 6D-2 0.00000 -0.10576 0.00000 0.32704 0.00000
|
|
43 4 C 1S -0.02800 0.00000 0.01659 0.00000 0.00148
|
|
44 2S -0.68596 0.00000 0.01107 0.00000 0.06886
|
|
45 3S 0.06520 0.00000 -0.43207 0.00000 1.32841
|
|
46 4PX 0.00000 -0.10078 0.00000 0.24521 0.00000
|
|
47 4PY -0.26589 0.00000 -0.22467 0.00000 0.25830
|
|
48 4PZ -0.13467 0.00000 0.18064 0.00000 -0.15892
|
|
49 5PX 0.00000 -0.06068 0.00000 0.13536 0.00000
|
|
50 5PY 1.35744 0.00000 -0.06369 0.00000 2.16479
|
|
51 5PZ 0.87231 0.00000 -0.90858 0.00000 -1.49435
|
|
52 6D 0 0.12258 0.00000 0.10234 0.00000 -0.30953
|
|
53 6D+1 0.00000 0.31242 0.00000 0.20423 0.00000
|
|
54 6D-1 -0.17002 0.00000 0.16116 0.00000 0.07587
|
|
55 6D+2 -0.31682 0.00000 0.10707 0.00000 -0.00943
|
|
56 6D-2 0.00000 0.10576 0.00000 -0.32704 0.00000
|
|
57 5 N 1S -0.05003 0.00000 0.00000 0.00000 0.00000
|
|
58 2S -0.66142 0.00000 0.00000 0.00000 0.00000
|
|
59 3S 3.34988 0.00000 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 -0.07798 0.00000 -0.07855 0.00000
|
|
61 4PY 0.00000 0.00000 -0.59339 0.00000 -0.08271
|
|
62 4PZ 0.05598 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 -0.43184 0.00000 -0.60291 0.00000
|
|
64 5PY 0.00000 0.00000 1.08273 0.00000 -1.14391
|
|
65 5PZ -0.50684 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.01373 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 -0.05671 0.00000 0.10434 0.00000
|
|
68 6D-1 0.00000 0.00000 0.01721 0.00000 0.00081
|
|
69 6D+2 0.08517 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.28160 0.00000 0.00000 0.00000 0.00000
|
|
72 2S 0.14198 0.00000 0.00000 0.00000 0.00000
|
|
73 3PX 0.00000 0.49454 0.00000 0.37147 0.00000
|
|
74 3PY 0.00000 0.00000 -0.53997 0.00000 0.18043
|
|
75 3PZ 0.18344 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.07869 0.00000 0.39808 0.00000 0.14837
|
|
77 2S -0.32879 0.00000 0.18465 0.00000 0.37032
|
|
78 3PX 0.00000 0.43249 0.00000 -0.17056 0.00000
|
|
79 3PY -0.15467 0.00000 0.30279 0.00000 -0.07605
|
|
80 3PZ 0.29448 0.00000 -0.10684 0.00000 -0.18178
|
|
81 8 H 1S -0.07869 0.00000 -0.39808 0.00000 -0.14837
|
|
82 2S -0.32879 0.00000 -0.18465 0.00000 -0.37032
|
|
83 3PX 0.00000 0.43249 0.00000 -0.17056 0.00000
|
|
84 3PY 0.15467 0.00000 0.30279 0.00000 -0.07605
|
|
85 3PZ 0.29448 0.00000 0.10684 0.00000 0.18178
|
|
86 9 H 1S 0.38399 0.00000 0.23106 0.00000 0.08202
|
|
87 2S 0.44627 0.00000 0.17921 0.00000 0.07443
|
|
88 3PX 0.00000 0.51950 0.00000 -0.31961 0.00000
|
|
89 3PY 0.32042 0.00000 0.00033 0.00000 -0.54933
|
|
90 3PZ 0.14937 0.00000 -0.20547 0.00000 -0.32467
|
|
91 10 H 1S 0.38399 0.00000 -0.23106 0.00000 -0.08202
|
|
92 2S 0.44627 0.00000 -0.17921 0.00000 -0.07443
|
|
93 3PX 0.00000 0.51950 0.00000 -0.31961 0.00000
|
|
94 3PY -0.32042 0.00000 0.00033 0.00000 -0.54933
|
|
95 3PZ 0.14937 0.00000 0.20547 0.00000 0.32467
|
|
71 72 73 74 75
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 2.02575 2.05757 2.08059 2.10413 2.11222
|
|
1 1 C 1S 0.00390 0.00000 -0.01871 0.00446 0.00000
|
|
2 2S -0.41346 0.00000 0.03887 -0.11900 0.00000
|
|
3 3S -2.53258 0.00000 2.13664 1.21711 0.00000
|
|
4 4PX 0.00000 -0.21281 0.00000 0.00000 -0.11688
|
|
5 4PY 0.15309 0.00000 -0.11521 -0.25230 0.00000
|
|
6 4PZ 0.34630 0.00000 0.37808 0.31721 0.00000
|
|
7 5PX 0.00000 -0.13173 0.00000 0.00000 -0.18773
|
|
8 5PY 1.03202 0.00000 -0.91379 -0.54679 0.00000
|
|
9 5PZ 1.69643 0.00000 0.25835 -0.80620 0.00000
|
|
10 6D 0 -0.01023 0.00000 -0.01065 -0.37289 0.00000
|
|
11 6D+1 0.00000 -0.09590 0.00000 0.00000 0.33709
|
|
12 6D-1 -0.16212 0.00000 -0.32689 0.30382 0.00000
|
|
13 6D+2 -0.00132 0.00000 -0.11532 -0.10856 0.00000
|
|
14 6D-2 0.00000 -0.41746 0.00000 0.00000 0.26528
|
|
15 2 C 1S 0.00390 0.00000 0.01871 0.00446 0.00000
|
|
16 2S -0.41346 0.00000 -0.03887 -0.11900 0.00000
|
|
17 3S -2.53258 0.00000 -2.13664 1.21711 0.00000
|
|
18 4PX 0.00000 0.21281 0.00000 0.00000 0.11688
|
|
19 4PY -0.15309 0.00000 -0.11521 0.25230 0.00000
|
|
20 4PZ 0.34630 0.00000 -0.37808 0.31721 0.00000
|
|
21 5PX 0.00000 0.13173 0.00000 0.00000 0.18773
|
|
22 5PY -1.03202 0.00000 -0.91379 0.54679 0.00000
|
|
23 5PZ 1.69643 0.00000 -0.25835 -0.80620 0.00000
|
|
24 6D 0 -0.01023 0.00000 0.01065 -0.37289 0.00000
|
|
25 6D+1 0.00000 0.09590 0.00000 0.00000 -0.33709
|
|
26 6D-1 0.16212 0.00000 -0.32689 -0.30382 0.00000
|
|
27 6D+2 -0.00132 0.00000 0.11532 -0.10856 0.00000
|
|
28 6D-2 0.00000 -0.41746 0.00000 0.00000 0.26528
|
|
29 3 C 1S -0.03969 0.00000 -0.01704 0.01120 0.00000
|
|
30 2S -0.04629 0.00000 0.48218 0.46061 0.00000
|
|
31 3S 2.56240 0.00000 -0.45741 -1.22074 0.00000
|
|
32 4PX 0.00000 -0.13946 0.00000 0.00000 -0.01845
|
|
33 4PY 0.22504 0.00000 -0.37969 0.12291 0.00000
|
|
34 4PZ 0.23637 0.00000 0.02412 0.12896 0.00000
|
|
35 5PX 0.00000 -0.06842 0.00000 0.00000 0.02362
|
|
36 5PY 0.35699 0.00000 0.03992 -0.19043 0.00000
|
|
37 5PZ 1.24631 0.00000 -0.63978 -0.36373 0.00000
|
|
38 6D 0 0.30040 0.00000 -0.12044 0.04617 0.00000
|
|
39 6D+1 0.00000 0.38786 0.00000 0.00000 0.30844
|
|
40 6D-1 0.37294 0.00000 0.22942 0.36493 0.00000
|
|
41 6D+2 -0.09558 0.00000 -0.46497 0.06914 0.00000
|
|
42 6D-2 0.00000 0.11463 0.00000 0.00000 0.83505
|
|
43 4 C 1S -0.03969 0.00000 0.01704 0.01120 0.00000
|
|
44 2S -0.04629 0.00000 -0.48218 0.46061 0.00000
|
|
45 3S 2.56240 0.00000 0.45741 -1.22074 0.00000
|
|
46 4PX 0.00000 0.13946 0.00000 0.00000 0.01845
|
|
47 4PY -0.22504 0.00000 -0.37969 -0.12291 0.00000
|
|
48 4PZ 0.23637 0.00000 -0.02412 0.12896 0.00000
|
|
49 5PX 0.00000 0.06842 0.00000 0.00000 -0.02362
|
|
50 5PY -0.35699 0.00000 0.03992 0.19043 0.00000
|
|
51 5PZ 1.24631 0.00000 0.63978 -0.36373 0.00000
|
|
52 6D 0 0.30040 0.00000 0.12044 0.04617 0.00000
|
|
53 6D+1 0.00000 -0.38786 0.00000 0.00000 -0.30844
|
|
54 6D-1 -0.37294 0.00000 0.22942 -0.36493 0.00000
|
|
55 6D+2 -0.09558 0.00000 0.46497 0.06914 0.00000
|
|
56 6D-2 0.00000 0.11463 0.00000 0.00000 0.83505
|
|
57 5 N 1S -0.00492 0.00000 0.00000 0.01229 0.00000
|
|
58 2S -0.69201 0.00000 0.00000 0.29010 0.00000
|
|
59 3S 1.24318 0.00000 0.00000 -0.90775 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.12487 0.00000 0.00000
|
|
62 4PZ 0.42151 0.00000 0.00000 -0.43848 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 -2.07817 0.00000 0.00000
|
|
65 5PZ -2.13155 0.00000 0.00000 1.68977 0.00000
|
|
66 6D 0 0.00001 0.00000 0.00000 0.18659 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.03594 0.00000 0.00000
|
|
69 6D+2 0.11795 0.00000 0.00000 0.06977 0.00000
|
|
70 6D-2 0.00000 0.11609 0.00000 0.00000 0.39364
|
|
71 6 H 1S 0.67664 0.00000 0.00000 -0.57849 0.00000
|
|
72 2S 0.16157 0.00000 0.00000 -0.09227 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.88812 0.00000 0.00000
|
|
75 3PZ 0.04555 0.00000 0.00000 -0.42165 0.00000
|
|
76 7 H 1S -0.04269 0.00000 -0.02924 -0.12114 0.00000
|
|
77 2S -0.46638 0.00000 0.05467 0.35375 0.00000
|
|
78 3PX 0.00000 0.61861 0.00000 0.00000 -0.15093
|
|
79 3PY 0.09667 0.00000 0.11099 -0.20483 0.00000
|
|
80 3PZ -0.42038 0.00000 0.18811 -0.02030 0.00000
|
|
81 8 H 1S -0.04269 0.00000 0.02924 -0.12114 0.00000
|
|
82 2S -0.46638 0.00000 -0.05467 0.35375 0.00000
|
|
83 3PX 0.00000 -0.61861 0.00000 0.00000 0.15093
|
|
84 3PY -0.09667 0.00000 0.11099 0.20483 0.00000
|
|
85 3PZ -0.42038 0.00000 -0.18811 -0.02030 0.00000
|
|
86 9 H 1S -0.01978 0.00000 -0.04081 0.24110 0.00000
|
|
87 2S 0.10024 0.00000 -0.16115 -0.09771 0.00000
|
|
88 3PX 0.00000 0.37302 0.00000 0.00000 -0.21602
|
|
89 3PY -0.00499 0.00000 0.08067 0.24214 0.00000
|
|
90 3PZ -0.28093 0.00000 -0.07825 -0.06279 0.00000
|
|
91 10 H 1S -0.01978 0.00000 0.04081 0.24110 0.00000
|
|
92 2S 0.10024 0.00000 0.16115 -0.09771 0.00000
|
|
93 3PX 0.00000 -0.37302 0.00000 0.00000 0.21602
|
|
94 3PY 0.00499 0.00000 0.08067 -0.24214 0.00000
|
|
95 3PZ -0.28093 0.00000 0.07825 -0.06279 0.00000
|
|
76 77 78 79 80
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.15640 2.19764 2.22687 2.30262 2.32957
|
|
1 1 C 1S 0.00000 0.08183 0.03852 -0.04101 0.05182
|
|
2 2S 0.00000 0.74987 -0.08021 -0.61670 0.31649
|
|
3 3S 0.00000 -2.07210 -1.24726 2.04297 -4.02715
|
|
4 4PX 0.00438 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.05288 0.23217 -0.03578 0.32705
|
|
6 4PZ 0.00000 0.17652 0.39722 -0.28163 0.29928
|
|
7 5PX 0.01499 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.73746 -0.09079 -0.80431 1.74588
|
|
9 5PZ 0.00000 1.49785 0.73497 -0.65449 1.10931
|
|
10 6D 0 0.00000 -0.26291 -0.31721 0.48419 -0.28147
|
|
11 6D+1 0.36243 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.08328 -0.00067 0.34402 -0.07025
|
|
13 6D+2 0.00000 0.54985 0.34823 -0.08654 0.31592
|
|
14 6D-2 0.38525 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.08183 0.03852 -0.04101 -0.05182
|
|
16 2S 0.00000 -0.74987 -0.08021 -0.61670 -0.31649
|
|
17 3S 0.00000 2.07210 -1.24726 2.04297 4.02715
|
|
18 4PX 0.00438 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.05288 -0.23217 0.03578 0.32705
|
|
20 4PZ 0.00000 -0.17652 0.39722 -0.28163 -0.29928
|
|
21 5PX 0.01499 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.73746 0.09079 0.80431 1.74588
|
|
23 5PZ 0.00000 -1.49785 0.73497 -0.65449 -1.10931
|
|
24 6D 0 0.00000 0.26291 -0.31721 0.48419 0.28147
|
|
25 6D+1 0.36243 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.08328 0.00067 -0.34402 -0.07025
|
|
27 6D+2 0.00000 -0.54985 0.34823 -0.08654 -0.31592
|
|
28 6D-2 -0.38525 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 0.05394 -0.05096 0.03393 -0.08461
|
|
30 2S 0.00000 0.47963 -0.29414 0.24660 -0.58736
|
|
31 3S 0.00000 -1.50421 1.58326 -1.56609 5.94313
|
|
32 4PX -0.02794 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.45630 0.01973 -0.31696 -0.40762
|
|
34 4PZ 0.00000 0.25862 0.34112 -0.32388 0.51892
|
|
35 5PX -0.00336 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 2.51903 0.21350 0.21016 -1.82696
|
|
37 5PZ 0.00000 0.61179 0.86382 -1.00521 2.40986
|
|
38 6D 0 0.00000 0.24278 0.68890 0.05606 0.29247
|
|
39 6D+1 0.51195 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.22066 0.11909 0.03208 -0.09310
|
|
41 6D+2 0.00000 0.55352 -0.19444 0.37526 -0.54051
|
|
42 6D-2 -0.17624 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 -0.05394 -0.05096 0.03393 0.08461
|
|
44 2S 0.00000 -0.47963 -0.29414 0.24660 0.58736
|
|
45 3S 0.00000 1.50421 1.58326 -1.56609 -5.94313
|
|
46 4PX -0.02794 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.45630 -0.01973 0.31696 -0.40762
|
|
48 4PZ 0.00000 -0.25862 0.34112 -0.32388 -0.51892
|
|
49 5PX -0.00336 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 2.51903 -0.21350 -0.21016 -1.82696
|
|
51 5PZ 0.00000 -0.61179 0.86382 -1.00521 -2.40986
|
|
52 6D 0 0.00000 -0.24278 0.68890 0.05606 -0.29247
|
|
53 6D+1 0.51195 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.22066 -0.11909 -0.03208 -0.09310
|
|
55 6D+2 0.00000 -0.55352 -0.19444 0.37526 0.54051
|
|
56 6D-2 0.17624 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00282 -0.00394 0.00000
|
|
58 2S 0.00000 0.00000 0.83563 0.57507 0.00000
|
|
59 3S 0.00000 0.00000 -0.96607 -1.13201 0.00000
|
|
60 4PX 0.12337 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.31749 0.00000 0.00000 0.11762
|
|
62 4PZ 0.00000 0.00000 -0.34646 0.13878 0.00000
|
|
63 5PX 0.04698 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 -0.56825 0.00000 0.00000 0.95591
|
|
65 5PZ 0.00000 0.00000 0.78802 -0.22493 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.11929 -0.08643 0.00000
|
|
67 6D+1 0.37193 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.10828 0.00000 0.00000 -0.04068
|
|
69 6D+2 0.00000 0.00000 -0.21241 -0.27537 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.12836 0.20721 0.00000
|
|
72 2S 0.00000 0.00000 -0.23468 -0.00531 0.00000
|
|
73 3PX -0.38772 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.15169 0.00000 0.00000 -0.26304
|
|
75 3PZ 0.00000 0.00000 0.05070 0.36672 0.00000
|
|
76 7 H 1S 0.00000 0.09755 0.14979 -0.00162 -0.02008
|
|
77 2S 0.00000 -0.53829 -0.04811 0.29976 -0.54450
|
|
78 3PX -0.44086 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.27107 0.17861 -0.13969 0.26133
|
|
80 3PZ 0.00000 -0.07423 -0.11934 -0.32811 0.04552
|
|
81 8 H 1S 0.00000 -0.09755 0.14979 -0.00162 0.02008
|
|
82 2S 0.00000 0.53829 -0.04811 0.29976 0.54450
|
|
83 3PX -0.44086 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.27107 -0.17861 0.13969 0.26133
|
|
85 3PZ 0.00000 0.07423 -0.11934 -0.32811 -0.04552
|
|
86 9 H 1S 0.00000 0.05068 -0.14918 0.02537 0.01011
|
|
87 2S 0.00000 -0.39346 0.25737 -0.30427 0.87536
|
|
88 3PX 0.46865 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.07198 0.01299 0.33048 -0.28166
|
|
90 3PZ 0.00000 -0.21030 0.28896 0.21502 0.36050
|
|
91 10 H 1S 0.00000 -0.05068 -0.14918 0.02537 -0.01011
|
|
92 2S 0.00000 0.39346 0.25737 -0.30427 -0.87536
|
|
93 3PX 0.46865 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.07198 -0.01299 -0.33048 -0.28166
|
|
95 3PZ 0.00000 0.21030 0.28896 0.21502 -0.36050
|
|
81 82 83 84 85
|
|
(A1)--V (A2)--V (B2)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 2.48953 2.50805 2.50996 2.64965 2.71296
|
|
1 1 C 1S -0.00928 0.00000 0.05079 0.00000 0.05182
|
|
2 2S -0.04278 0.00000 -0.09483 0.00000 -0.11340
|
|
3 3S -0.10906 0.00000 -2.71139 0.00000 -4.66335
|
|
4 4PX 0.00000 -0.07127 0.00000 -0.07893 0.00000
|
|
5 4PY 0.61117 0.00000 0.22199 0.00000 -0.27063
|
|
6 4PZ -0.12080 0.00000 -0.23676 0.00000 0.19722
|
|
7 5PX 0.00000 -0.04084 0.00000 -0.06458 0.00000
|
|
8 5PY 0.57499 0.00000 1.40771 0.00000 1.78791
|
|
9 5PZ -0.34489 0.00000 -0.95973 0.00000 1.04296
|
|
10 6D 0 0.41013 0.00000 -0.75677 0.00000 -0.21898
|
|
11 6D+1 0.00000 0.51878 0.00000 -0.41625 0.00000
|
|
12 6D-1 0.34331 0.00000 -0.05070 0.00000 0.30348
|
|
13 6D+2 0.17103 0.00000 0.08419 0.00000 0.46180
|
|
14 6D-2 0.00000 0.38636 0.00000 0.43558 0.00000
|
|
15 2 C 1S -0.00928 0.00000 -0.05079 0.00000 -0.05182
|
|
16 2S -0.04278 0.00000 0.09483 0.00000 0.11340
|
|
17 3S -0.10906 0.00000 2.71139 0.00000 4.66335
|
|
18 4PX 0.00000 0.07127 0.00000 0.07893 0.00000
|
|
19 4PY -0.61117 0.00000 0.22199 0.00000 -0.27063
|
|
20 4PZ -0.12080 0.00000 0.23676 0.00000 -0.19722
|
|
21 5PX 0.00000 0.04084 0.00000 0.06458 0.00000
|
|
22 5PY -0.57499 0.00000 1.40771 0.00000 1.78791
|
|
23 5PZ -0.34489 0.00000 0.95973 0.00000 -1.04296
|
|
24 6D 0 0.41013 0.00000 0.75677 0.00000 0.21898
|
|
25 6D+1 0.00000 -0.51878 0.00000 0.41625 0.00000
|
|
26 6D-1 -0.34331 0.00000 -0.05070 0.00000 0.30348
|
|
27 6D+2 0.17103 0.00000 -0.08419 0.00000 -0.46180
|
|
28 6D-2 0.00000 0.38636 0.00000 0.43558 0.00000
|
|
29 3 C 1S 0.01184 0.00000 0.00222 0.00000 -0.10507
|
|
30 2S 0.00936 0.00000 0.63107 0.00000 -0.33176
|
|
31 3S -0.35566 0.00000 1.14809 0.00000 7.07827
|
|
32 4PX 0.00000 0.13729 0.00000 0.01502 0.00000
|
|
33 4PY -0.12622 0.00000 -0.00772 0.00000 -0.04856
|
|
34 4PZ -0.21356 0.00000 0.28165 0.00000 -0.23558
|
|
35 5PX 0.00000 0.08881 0.00000 0.01368 0.00000
|
|
36 5PY -0.03408 0.00000 -1.02435 0.00000 -2.07482
|
|
37 5PZ -0.26647 0.00000 0.15762 0.00000 2.51358
|
|
38 6D 0 -0.06265 0.00000 -0.25320 0.00000 0.28111
|
|
39 6D+1 0.00000 0.80712 0.00000 0.00800 0.00000
|
|
40 6D-1 -0.06285 0.00000 0.10597 0.00000 0.45635
|
|
41 6D+2 0.13693 0.00000 -0.27899 0.00000 -0.69082
|
|
42 6D-2 0.00000 -0.37792 0.00000 -0.47617 0.00000
|
|
43 4 C 1S 0.01184 0.00000 -0.00222 0.00000 0.10507
|
|
44 2S 0.00936 0.00000 -0.63107 0.00000 0.33176
|
|
45 3S -0.35566 0.00000 -1.14809 0.00000 -7.07827
|
|
46 4PX 0.00000 -0.13729 0.00000 -0.01502 0.00000
|
|
47 4PY 0.12622 0.00000 -0.00772 0.00000 -0.04856
|
|
48 4PZ -0.21356 0.00000 -0.28165 0.00000 0.23558
|
|
49 5PX 0.00000 -0.08881 0.00000 -0.01368 0.00000
|
|
50 5PY 0.03408 0.00000 -1.02435 0.00000 -2.07482
|
|
51 5PZ -0.26647 0.00000 -0.15762 0.00000 -2.51358
|
|
52 6D 0 -0.06265 0.00000 0.25320 0.00000 -0.28111
|
|
53 6D+1 0.00000 -0.80712 0.00000 -0.00800 0.00000
|
|
54 6D-1 0.06285 0.00000 0.10597 0.00000 0.45635
|
|
55 6D+2 0.13693 0.00000 0.27899 0.00000 0.69082
|
|
56 6D-2 0.00000 -0.37792 0.00000 -0.47617 0.00000
|
|
57 5 N 1S -0.04235 0.00000 0.00000 0.00000 0.00000
|
|
58 2S -0.84067 0.00000 0.00000 0.00000 0.00000
|
|
59 3S 1.86397 0.00000 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.19692 0.00000 0.35349
|
|
62 4PZ -0.54239 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 3.13199 0.00000 1.07210
|
|
65 5PZ -1.58959 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.25015 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.44903 0.00000 0.00515
|
|
69 6D+2 -0.39150 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 -0.23723 0.00000 1.01487 0.00000
|
|
71 6 H 1S 0.49195 0.00000 0.00000 0.00000 0.00000
|
|
72 2S 0.67434 0.00000 0.00000 0.00000 0.00000
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 -0.39538 0.00000 -0.29547
|
|
75 3PZ -0.78231 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.25430 0.00000 0.09663 0.00000 0.31545
|
|
77 2S -0.32045 0.00000 -0.02181 0.00000 -0.22540
|
|
78 3PX 0.00000 -0.35053 0.00000 -0.08963 0.00000
|
|
79 3PY 0.49691 0.00000 -0.30866 0.00000 -0.34751
|
|
80 3PZ 0.04182 0.00000 0.41728 0.00000 -0.45142
|
|
81 8 H 1S -0.25430 0.00000 -0.09663 0.00000 -0.31545
|
|
82 2S -0.32045 0.00000 0.02181 0.00000 0.22540
|
|
83 3PX 0.00000 0.35053 0.00000 0.08963 0.00000
|
|
84 3PY -0.49691 0.00000 -0.30866 0.00000 -0.34751
|
|
85 3PZ 0.04182 0.00000 -0.41728 0.00000 0.45142
|
|
86 9 H 1S -0.01411 0.00000 0.05576 0.00000 -0.21307
|
|
87 2S -0.10400 0.00000 0.08560 0.00000 0.47972
|
|
88 3PX 0.00000 0.52470 0.00000 0.18396 0.00000
|
|
89 3PY 0.08968 0.00000 -0.04084 0.00000 0.36294
|
|
90 3PZ 0.01307 0.00000 -0.23163 0.00000 -0.32571
|
|
91 10 H 1S -0.01411 0.00000 -0.05576 0.00000 0.21307
|
|
92 2S -0.10400 0.00000 -0.08560 0.00000 -0.47972
|
|
93 3PX 0.00000 -0.52470 0.00000 -0.18396 0.00000
|
|
94 3PY -0.08968 0.00000 -0.04084 0.00000 0.36294
|
|
95 3PZ 0.01307 0.00000 0.23163 0.00000 0.32571
|
|
86 87 88 89 90
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 2.73473 2.75694 2.80639 2.95388 2.98224
|
|
1 1 C 1S -0.00469 0.00000 0.04405 -0.03960 -0.01500
|
|
2 2S 0.25931 0.00000 0.13056 -0.74314 0.48477
|
|
3 3S 1.25191 0.00000 -1.80843 0.16977 0.20990
|
|
4 4PX 0.00000 0.09661 0.00000 0.00000 0.00000
|
|
5 4PY 0.43740 0.00000 0.03598 0.43916 0.58564
|
|
6 4PZ 0.27636 0.00000 -0.42658 0.45333 0.19406
|
|
7 5PX 0.00000 0.08110 0.00000 0.00000 0.00000
|
|
8 5PY -0.26879 0.00000 0.46109 0.42656 0.46906
|
|
9 5PZ -0.28432 0.00000 0.36440 -0.65866 0.27592
|
|
10 6D 0 -0.38732 0.00000 0.06549 -0.25206 -0.18032
|
|
11 6D+1 0.00000 -0.10310 0.00000 0.00000 0.00000
|
|
12 6D-1 0.02497 0.00000 0.66176 -0.24083 0.58196
|
|
13 6D+2 -0.37083 0.00000 0.42760 -0.22891 -0.50764
|
|
14 6D-2 0.00000 -0.55628 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00469 0.00000 0.04405 0.03960 0.01500
|
|
16 2S 0.25931 0.00000 0.13056 0.74314 -0.48477
|
|
17 3S 1.25191 0.00000 -1.80843 -0.16977 -0.20990
|
|
18 4PX 0.00000 0.09661 0.00000 0.00000 0.00000
|
|
19 4PY -0.43740 0.00000 -0.03598 0.43916 0.58564
|
|
20 4PZ 0.27636 0.00000 -0.42658 -0.45333 -0.19406
|
|
21 5PX 0.00000 0.08110 0.00000 0.00000 0.00000
|
|
22 5PY 0.26879 0.00000 -0.46109 0.42656 0.46906
|
|
23 5PZ -0.28432 0.00000 0.36440 0.65866 -0.27592
|
|
24 6D 0 -0.38732 0.00000 0.06549 0.25206 0.18032
|
|
25 6D+1 0.00000 -0.10310 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.02497 0.00000 -0.66176 -0.24083 0.58196
|
|
27 6D+2 -0.37083 0.00000 0.42760 0.22891 0.50764
|
|
28 6D-2 0.00000 0.55628 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.01433 0.00000 -0.04495 -0.03204 -0.03058
|
|
30 2S 0.78690 0.00000 -0.46628 -0.32793 0.18501
|
|
31 3S -0.30144 0.00000 1.56096 1.32695 1.54106
|
|
32 4PX 0.00000 -0.03712 0.00000 0.00000 0.00000
|
|
33 4PY 0.29470 0.00000 0.43284 0.56195 0.23393
|
|
34 4PZ -0.32079 0.00000 -0.44418 0.12498 -0.47582
|
|
35 5PX 0.00000 -0.03536 0.00000 0.00000 0.00000
|
|
36 5PY 0.16509 0.00000 0.19840 -1.22463 -0.24091
|
|
37 5PZ -0.55410 0.00000 0.35951 -0.16741 0.14351
|
|
38 6D 0 0.32828 0.00000 -0.34568 1.05719 -0.00937
|
|
39 6D+1 0.00000 -0.21383 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.27114 0.00000 -0.19462 0.38090 -0.49952
|
|
41 6D+2 0.05175 0.00000 -0.50874 0.40782 -0.40126
|
|
42 6D-2 0.00000 0.05858 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.01433 0.00000 -0.04495 0.03204 0.03058
|
|
44 2S 0.78690 0.00000 -0.46628 0.32793 -0.18501
|
|
45 3S -0.30144 0.00000 1.56096 -1.32695 -1.54106
|
|
46 4PX 0.00000 -0.03712 0.00000 0.00000 0.00000
|
|
47 4PY -0.29470 0.00000 -0.43284 0.56195 0.23393
|
|
48 4PZ -0.32079 0.00000 -0.44418 -0.12498 0.47582
|
|
49 5PX 0.00000 -0.03536 0.00000 0.00000 0.00000
|
|
50 5PY -0.16509 0.00000 -0.19840 -1.22463 -0.24091
|
|
51 5PZ -0.55410 0.00000 0.35951 0.16741 -0.14351
|
|
52 6D 0 0.32828 0.00000 -0.34568 -1.05719 0.00937
|
|
53 6D+1 0.00000 -0.21383 0.00000 0.00000 0.00000
|
|
54 6D-1 0.27114 0.00000 0.19462 0.38090 -0.49952
|
|
55 6D+2 0.05175 0.00000 -0.50874 -0.40782 0.40126
|
|
56 6D-2 0.00000 -0.05858 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.00033 0.00000 -0.05261 0.00000 0.00000
|
|
58 2S 0.27054 0.00000 0.30473 0.00000 0.00000
|
|
59 3S -0.28310 0.00000 1.95462 0.00000 0.00000
|
|
60 4PX 0.00000 -0.02168 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.00000 -0.24170 0.16542
|
|
62 4PZ 0.35881 0.00000 -0.12147 0.00000 0.00000
|
|
63 5PX 0.00000 -0.12563 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.00000 0.92262 0.07456
|
|
65 5PZ 1.07984 0.00000 -0.46022 0.00000 0.00000
|
|
66 6D 0 0.07517 0.00000 0.10681 0.00000 0.00000
|
|
67 6D+1 0.00000 1.09126 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 -0.27553 0.18526
|
|
69 6D+2 -0.11160 0.00000 -0.51862 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.68684 0.00000 -0.33023 0.00000 0.00000
|
|
72 2S -0.35564 0.00000 -0.06280 0.00000 0.00000
|
|
73 3PX 0.00000 -0.54445 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.00000 0.00909 -0.17562
|
|
75 3PZ 0.55622 0.00000 0.34929 0.00000 0.00000
|
|
76 7 H 1S -0.60034 0.00000 0.11650 -0.19529 -1.01991
|
|
77 2S -0.08190 0.00000 0.04226 -0.09351 -0.39030
|
|
78 3PX 0.00000 0.28984 0.00000 0.00000 0.00000
|
|
79 3PY 0.50869 0.00000 -0.04108 0.05699 0.80893
|
|
80 3PZ 0.47736 0.00000 -0.35335 0.30871 0.31276
|
|
81 8 H 1S -0.60034 0.00000 0.11650 0.19529 1.01991
|
|
82 2S -0.08190 0.00000 0.04226 0.09351 0.39030
|
|
83 3PX 0.00000 0.28984 0.00000 0.00000 0.00000
|
|
84 3PY -0.50869 0.00000 0.04108 0.05699 0.80893
|
|
85 3PZ 0.47736 0.00000 -0.35335 -0.30871 -0.31276
|
|
86 9 H 1S -0.67300 0.00000 -0.45622 -0.11108 -0.75078
|
|
87 2S -0.36072 0.00000 -0.19987 0.06420 -0.17403
|
|
88 3PX 0.00000 -0.10657 0.00000 0.00000 0.00000
|
|
89 3PY 0.57836 0.00000 -0.06244 0.62272 0.26945
|
|
90 3PZ -0.51118 0.00000 -0.59445 0.28294 -0.65148
|
|
91 10 H 1S -0.67300 0.00000 -0.45622 0.11108 0.75078
|
|
92 2S -0.36072 0.00000 -0.19987 -0.06420 0.17403
|
|
93 3PX 0.00000 -0.10657 0.00000 0.00000 0.00000
|
|
94 3PY -0.57836 0.00000 0.06244 0.62272 0.26945
|
|
95 3PZ -0.51118 0.00000 -0.59445 -0.28294 0.65148
|
|
91 92 93 94 95
|
|
(A1)--V (A1)--V (B2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.00123 3.07159 3.17333 3.71385 3.79343
|
|
1 1 C 1S 0.02766 0.01669 -0.00054 0.04180 0.02773
|
|
2 2S -0.58617 -0.19586 0.24043 -0.13265 -0.19083
|
|
3 3S -1.82628 -0.86019 -0.73979 -1.63977 -1.34513
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.13151 0.35491 -0.45466 -0.15804 -0.25830
|
|
6 4PZ -0.25078 -0.10373 0.34490 -0.26131 -0.03575
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.46213 0.67457 0.08835 0.16041 -0.02060
|
|
9 5PZ -0.00538 -0.24858 0.38637 0.49829 -0.14429
|
|
10 6D 0 -0.26593 -0.44594 -0.47427 0.49335 0.48593
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.63590 0.22674 -0.78835 -0.80600 -0.75151
|
|
13 6D+2 0.38635 -0.08459 -0.16759 0.71950 0.71805
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.02766 0.01669 0.00054 -0.04180 0.02773
|
|
16 2S -0.58617 -0.19586 -0.24043 0.13265 -0.19083
|
|
17 3S -1.82628 -0.86019 0.73979 1.63977 -1.34513
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.13151 -0.35491 -0.45466 -0.15804 0.25830
|
|
20 4PZ -0.25078 -0.10373 -0.34490 0.26131 -0.03575
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.46213 -0.67457 0.08835 0.16041 0.02060
|
|
23 5PZ -0.00538 -0.24858 -0.38637 -0.49829 -0.14429
|
|
24 6D 0 -0.26593 -0.44594 0.47427 -0.49335 0.48593
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.63590 -0.22674 -0.78835 -0.80600 0.75151
|
|
27 6D+2 0.38635 -0.08459 0.16759 -0.71950 0.71805
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00233 0.02336 0.00537 -0.05470 -0.01936
|
|
30 2S 0.48286 -0.02228 0.27987 0.18268 0.09790
|
|
31 3S 0.75271 -0.47768 0.76864 2.82576 0.55591
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.18336 -0.14841 0.24851 0.23868 -0.04068
|
|
34 4PZ 0.03613 0.59134 0.27858 -0.29180 -0.11297
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.03754 -0.29749 0.00221 -0.15928 -0.04858
|
|
37 5PZ 0.16441 0.28412 0.30459 0.47901 0.19590
|
|
38 6D 0 0.41030 -0.26997 0.37087 0.67507 0.40944
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.24106 0.51642 -0.10815 -1.65010 -0.40875
|
|
41 6D+2 0.00601 0.14614 0.11055 -0.26888 0.00437
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00233 0.02336 -0.00537 0.05470 -0.01936
|
|
44 2S 0.48286 -0.02228 -0.27987 -0.18268 0.09790
|
|
45 3S 0.75271 -0.47768 -0.76864 -2.82576 0.55591
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.18336 0.14841 0.24851 0.23868 0.04068
|
|
48 4PZ 0.03613 0.59134 -0.27858 0.29180 -0.11297
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.03754 0.29749 0.00221 -0.15928 0.04858
|
|
51 5PZ 0.16441 0.28412 -0.30459 -0.47901 0.19590
|
|
52 6D 0 0.41030 -0.26997 -0.37087 -0.67507 0.40944
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|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.24106 -0.51642 -0.10815 -1.65010 0.40875
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|
55 6D+2 0.00601 0.14614 -0.11055 0.26888 0.00437
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56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 5 N 1S -0.04479 -0.08952 0.00000 0.00000 -0.04826
|
|
58 2S -1.08691 -0.62747 0.00000 0.00000 -0.05550
|
|
59 3S 2.01198 3.50754 0.00000 0.00000 1.89305
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.43668 -0.08622 0.00000
|
|
62 4PZ -0.18674 0.54673 0.00000 0.00000 0.40284
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 5PY 0.00000 0.00000 -0.28390 -0.32384 0.00000
|
|
65 5PZ -1.28038 -0.30395 0.00000 0.00000 0.53894
|
|
66 6D 0 -0.39644 0.43745 0.00000 0.00000 1.47580
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|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 1.30894 -0.31496 0.00000
|
|
69 6D+2 -0.53333 -0.77167 0.00000 0.00000 0.29004
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.63457 -1.00100 0.00000 0.00000 -1.55259
|
|
72 2S 0.33404 -0.14556 0.00000 0.00000 -0.20917
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 -0.46641 0.23125 0.00000
|
|
75 3PZ -0.54016 0.76384 0.00000 0.00000 0.96440
|
|
76 7 H 1S 0.79215 -0.24010 0.26718 0.98011 1.02473
|
|
77 2S 0.13472 -0.08836 0.03016 0.05555 0.23446
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY -0.76918 0.03248 -0.32714 -0.56052 -0.52252
|
|
80 3PZ 0.03200 0.22696 0.21778 -0.24495 -0.28991
|
|
81 8 H 1S 0.79215 -0.24010 -0.26718 -0.98011 1.02473
|
|
82 2S 0.13472 -0.08836 -0.03016 -0.05555 0.23446
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.76918 -0.03248 -0.32714 -0.56052 0.52252
|
|
85 3PZ 0.03200 0.22696 -0.21778 0.24495 -0.28991
|
|
86 9 H 1S -0.45752 0.77231 -0.20906 -1.52818 -0.41238
|
|
87 2S -0.08904 0.28867 0.03529 -0.12010 0.01057
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.33096 -0.40614 0.16746 0.52901 0.26492
|
|
90 3PZ -0.24519 0.43533 -0.05797 -0.75982 -0.13297
|
|
91 10 H 1S -0.45752 0.77231 0.20906 1.52818 -0.41238
|
|
92 2S -0.08904 0.28867 -0.03529 0.12010 0.01057
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.33096 0.40614 0.16746 0.52901 -0.26492
|
|
95 3PZ -0.24519 0.43533 0.05797 0.75982 -0.13297
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|
Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06087
|
|
2 2S -0.10955 0.29561
|
|
3 3S -0.10999 0.20680 0.17607
|
|
4 4PX 0.00000 0.00000 0.00000 0.34667
|
|
5 4PY -0.00621 0.00248 0.04405 0.00000 0.35918
|
|
6 4PZ 0.01390 -0.03207 -0.04606 0.00000 0.03505
|
|
7 5PX 0.00000 0.00000 0.00000 0.26970 0.00000
|
|
8 5PY -0.00255 -0.00411 -0.00248 0.00000 0.10582
|
|
9 5PZ 0.01514 -0.02908 -0.03409 0.00000 0.02492
|
|
10 6D 0 -0.00360 0.00744 0.00392 0.00000 -0.00557
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00951 0.00000
|
|
12 6D-1 0.00059 0.00065 0.00603 0.00000 0.02859
|
|
13 6D+2 0.00204 -0.00810 -0.00359 0.00000 0.00494
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.01598 0.00000
|
|
15 2 C 1S -0.00483 0.00868 0.02289 0.00000 -0.01426
|
|
16 2S 0.00868 -0.01696 -0.03305 0.00000 0.03557
|
|
17 3S 0.02289 -0.03305 -0.03440 0.00000 0.05197
|
|
18 4PX 0.00000 0.00000 0.00000 -0.13994 0.00000
|
|
19 4PY 0.01426 -0.03557 -0.05197 0.00000 0.05224
|
|
20 4PZ -0.00206 0.00385 0.04896 0.00000 0.01000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.16115 0.00000
|
|
22 5PY 0.02072 -0.03482 -0.02748 0.00000 0.03964
|
|
23 5PZ -0.01474 0.02144 0.03186 0.00000 0.00245
|
|
24 6D 0 0.00197 -0.00469 -0.00340 0.00000 0.01256
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00651 0.00000
|
|
26 6D-1 0.00055 -0.00187 0.00147 0.00000 0.00570
|
|
27 6D+2 0.00046 -0.00212 -0.00009 0.00000 0.00869
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00432 0.00000
|
|
29 3 C 1S 0.01741 -0.03656 -0.00096 0.00000 0.01752
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|
30 2S -0.03507 0.06832 0.01553 0.00000 -0.03982
|
|
31 3S -0.00579 0.01220 -0.02781 0.00000 -0.02544
|
|
32 4PX 0.00000 0.00000 0.00000 0.24433 0.00000
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|
33 4PY -0.02856 0.05783 0.05658 0.00000 -0.00714
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|
34 4PZ -0.07283 0.15702 0.13518 0.00000 -0.06939
|
|
35 5PX 0.00000 0.00000 0.00000 0.18412 0.00000
|
|
36 5PY -0.00592 0.01764 0.01934 0.00000 -0.00048
|
|
37 5PZ -0.01618 0.03870 0.02998 0.00000 -0.01748
|
|
38 6D 0 -0.00756 0.01431 0.00989 0.00000 -0.01267
|
|
39 6D+1 0.00000 0.00000 0.00000 0.02340 0.00000
|
|
40 6D-1 -0.00539 0.01289 0.01543 0.00000 0.00914
|
|
41 6D+2 -0.00122 0.00361 0.00447 0.00000 -0.00586
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00949 0.00000
|
|
43 4 C 1S -0.00441 0.00872 0.01556 0.00000 -0.00990
|
|
44 2S 0.00957 -0.01901 -0.03185 0.00000 0.02188
|
|
45 3S -0.00493 0.00180 0.00139 0.00000 0.03518
|
|
46 4PX 0.00000 0.00000 0.00000 -0.05290 0.00000
|
|
47 4PY 0.01005 -0.02336 -0.04864 0.00000 0.00908
|
|
48 4PZ 0.00799 -0.01720 -0.07556 0.00000 0.02195
|
|
49 5PX 0.00000 0.00000 0.00000 -0.07006 0.00000
|
|
50 5PY 0.00797 -0.01513 -0.01884 0.00000 0.01523
|
|
51 5PZ -0.00211 -0.00264 -0.02038 0.00000 0.00540
|
|
52 6D 0 0.00110 -0.00243 -0.00223 0.00000 0.00338
|
|
53 6D+1 0.00000 0.00000 0.00000 -0.00906 0.00000
|
|
54 6D-1 -0.00275 0.00643 0.00940 0.00000 -0.00105
|
|
55 6D+2 0.00089 -0.00216 -0.00021 0.00000 0.00433
|
|
56 6D-2 0.00000 0.00000 0.00000 0.01746 0.00000
|
|
57 5 N 1S 0.01291 -0.02191 0.01542 0.00000 0.05004
|
|
58 2S -0.02334 0.04116 -0.02118 0.00000 -0.10671
|
|
59 3S -0.02408 0.02643 -0.02956 0.00000 -0.11981
|
|
60 4PX 0.00000 0.00000 0.00000 0.14705 0.00000
|
|
61 4PY -0.05528 0.11600 0.04567 0.00000 -0.20520
|
|
62 4PZ 0.03413 -0.07488 -0.04757 0.00000 0.12644
|
|
63 5PX 0.00000 0.00000 0.00000 0.09433 0.00000
|
|
64 5PY -0.02870 0.05400 0.01546 0.00000 -0.10497
|
|
65 5PZ 0.02014 -0.03209 -0.01415 0.00000 0.06487
|
|
66 6D 0 0.00001 -0.00135 -0.00328 0.00000 -0.00439
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.00607 0.00000
|
|
68 6D-1 0.00602 -0.01160 -0.00796 0.00000 0.01321
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69 6D+2 0.00386 -0.00618 -0.00363 0.00000 0.00018
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|
70 6D-2 0.00000 0.00000 0.00000 0.01951 0.00000
|
|
71 6 H 1S 0.01529 -0.03952 -0.05213 0.00000 0.04169
|
|
72 2S 0.00305 -0.00857 -0.01128 0.00000 0.01181
|
|
73 3PX 0.00000 0.00000 0.00000 0.00579 0.00000
|
|
74 3PY -0.00055 0.00207 0.00025 0.00000 -0.00736
|
|
75 3PZ -0.00152 0.00333 0.00574 0.00000 -0.00272
|
|
76 7 H 1S -0.08513 0.16074 0.13770 0.00000 0.29943
|
|
77 2S -0.01361 0.03085 0.03256 0.00000 0.10770
|
|
78 3PX 0.00000 0.00000 0.00000 0.01396 0.00000
|
|
79 3PY 0.01056 -0.01777 -0.01345 0.00000 -0.01801
|
|
80 3PZ 0.00428 -0.00797 -0.00704 0.00000 -0.01063
|
|
81 8 H 1S -0.00721 0.02144 0.03491 0.00000 -0.03239
|
|
82 2S 0.00289 0.00079 0.00786 0.00000 -0.02167
|
|
83 3PX 0.00000 0.00000 0.00000 -0.00558 0.00000
|
|
84 3PY -0.00050 0.00115 0.00243 0.00000 0.00023
|
|
85 3PZ 0.00004 0.00025 0.00044 0.00000 -0.00134
|
|
86 9 H 1S 0.01685 -0.04053 -0.06271 0.00000 0.00674
|
|
87 2S 0.01100 -0.02493 -0.03351 0.00000 -0.00468
|
|
88 3PX 0.00000 0.00000 0.00000 0.00962 0.00000
|
|
89 3PY -0.00164 0.00299 0.00413 0.00000 -0.00344
|
|
90 3PZ -0.00075 0.00199 0.00015 0.00000 -0.00059
|
|
91 10 H 1S -0.00851 0.01975 0.06521 0.00000 -0.01392
|
|
92 2S -0.00657 0.01397 0.03343 0.00000 -0.01055
|
|
93 3PX 0.00000 0.00000 0.00000 -0.00236 0.00000
|
|
94 3PY -0.00040 0.00077 0.00257 0.00000 -0.00087
|
|
95 3PZ 0.00046 -0.00073 0.00132 0.00000 0.00032
|
|
6 7 8 9 10
|
|
6 4PZ 0.39491
|
|
7 5PX 0.00000 0.21926
|
|
8 5PY 0.02217 0.00000 0.03871
|
|
9 5PZ 0.13392 0.00000 0.01570 0.05135
|
|
10 6D 0 -0.01693 0.00000 -0.00240 -0.00580 0.00234
|
|
11 6D+1 0.00000 -0.00814 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.02458 0.00000 0.00816 -0.00632 -0.00014
|
|
13 6D+2 -0.01359 0.00000 0.00028 -0.00393 0.00118
|
|
14 6D-2 0.00000 -0.01040 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00206 0.00000 -0.02072 -0.01474 0.00197
|
|
16 2S 0.00385 0.00000 0.03482 0.02144 -0.00469
|
|
17 3S 0.04896 0.00000 0.02748 0.03186 -0.00340
|
|
18 4PX 0.00000 -0.16115 0.00000 0.00000 0.00000
|
|
19 4PY -0.01000 0.00000 0.03964 -0.00245 -0.01256
|
|
20 4PZ -0.02013 0.00000 -0.00861 -0.00546 -0.00848
|
|
21 5PX 0.00000 -0.16221 0.00000 0.00000 0.00000
|
|
22 5PY 0.00861 0.00000 0.01662 0.00388 -0.00474
|
|
23 5PZ -0.00546 0.00000 -0.00388 -0.00286 -0.00209
|
|
24 6D 0 -0.00848 0.00000 0.00474 -0.00209 0.00068
|
|
25 6D+1 0.00000 0.00605 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00648 0.00000 0.00199 -0.00334 -0.00108
|
|
27 6D+2 -0.00350 0.00000 0.00144 -0.00151 0.00099
|
|
28 6D-2 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.07105 0.00000 -0.00456 0.01392 -0.00733
|
|
30 2S -0.14394 0.00000 0.00062 -0.03398 0.01419
|
|
31 3S -0.07638 0.00000 0.00607 -0.00707 0.01134
|
|
32 4PX 0.00000 0.18394 0.00000 0.00000 0.00000
|
|
33 4PY -0.11895 0.00000 -0.02074 -0.05761 0.01202
|
|
34 4PZ -0.27364 0.00000 -0.03474 -0.10861 0.00993
|
|
35 5PX 0.00000 0.14418 0.00000 0.00000 0.00000
|
|
36 5PY -0.04621 0.00000 -0.00649 -0.02295 0.00382
|
|
37 5PZ -0.09657 0.00000 -0.00757 -0.03433 0.00439
|
|
38 6D 0 -0.01443 0.00000 -0.00521 -0.00678 0.00131
|
|
39 6D+1 0.00000 0.01817 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.01512 0.00000 0.00079 -0.00658 0.00009
|
|
41 6D+2 -0.00350 0.00000 -0.00362 -0.00282 0.00035
|
|
42 6D-2 0.00000 0.00971 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.00725 0.00000 -0.01375 -0.00671 0.00029
|
|
44 2S 0.02068 0.00000 0.02751 0.01368 -0.00111
|
|
45 3S 0.00805 0.00000 0.02137 0.00312 -0.00100
|
|
46 4PX 0.00000 -0.07923 0.00000 0.00000 0.00000
|
|
47 4PY 0.04502 0.00000 0.02170 0.04221 -0.00456
|
|
48 4PZ -0.00421 0.00000 0.03198 0.01838 0.00318
|
|
49 5PX 0.00000 -0.08086 0.00000 0.00000 0.00000
|
|
50 5PY 0.02617 0.00000 0.01160 0.01881 -0.00309
|
|
51 5PZ -0.00922 0.00000 0.00902 0.00199 0.00181
|
|
52 6D 0 -0.00049 0.00000 0.00191 -0.00066 -0.00045
|
|
53 6D+1 0.00000 -0.01056 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.01732 0.00000 -0.00206 -0.00792 -0.00006
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|
55 6D+2 0.00295 0.00000 0.00062 0.00013 -0.00038
|
|
56 6D-2 0.00000 0.01415 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.03841 0.00000 -0.00216 -0.01362 0.00034
|
|
58 2S 0.08410 0.00000 -0.00605 0.02913 -0.00107
|
|
59 3S 0.07496 0.00000 -0.01162 0.02421 -0.00153
|
|
60 4PX 0.00000 0.07394 0.00000 0.00000 0.00000
|
|
61 4PY 0.17206 0.00000 -0.07169 0.03751 0.01001
|
|
62 4PZ -0.09625 0.00000 0.03296 -0.01769 0.01925
|
|
63 5PX 0.00000 0.04661 0.00000 0.00000 0.00000
|
|
64 5PY 0.10490 0.00000 -0.03522 0.02575 0.00489
|
|
65 5PZ -0.04852 0.00000 0.01419 -0.01071 0.00788
|
|
66 6D 0 -0.01249 0.00000 -0.00066 -0.00401 0.00103
|
|
67 6D+1 0.00000 -0.00318 0.00000 0.00000 0.00000
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|
68 6D-1 -0.00098 0.00000 0.00547 0.00145 -0.00090
|
|
69 6D+2 -0.00834 0.00000 -0.00080 -0.00297 0.00063
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|
70 6D-2 0.00000 0.01728 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.06387 0.00000 0.02225 -0.00886 0.01662
|
|
72 2S -0.04240 0.00000 0.00487 -0.01120 0.00540
|
|
73 3PX 0.00000 0.00288 0.00000 0.00000 0.00000
|
|
74 3PY 0.00442 0.00000 -0.00246 0.00107 0.00033
|
|
75 3PZ -0.00018 0.00000 -0.00244 -0.00140 -0.00145
|
|
76 7 H 1S 0.14018 0.00000 0.09115 0.04838 -0.00717
|
|
77 2S 0.05357 0.00000 0.03262 0.01961 -0.00427
|
|
78 3PX 0.00000 0.01085 0.00000 0.00000 0.00000
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|
79 3PY -0.01254 0.00000 -0.00543 -0.00370 0.00022
|
|
80 3PZ 0.00453 0.00000 -0.00283 0.00154 -0.00043
|
|
81 8 H 1S 0.01396 0.00000 -0.01699 0.01680 0.00382
|
|
82 2S 0.01405 0.00000 -0.01081 0.00804 0.00091
|
|
83 3PX 0.00000 -0.00644 0.00000 0.00000 0.00000
|
|
84 3PY -0.00043 0.00000 0.00003 0.00096 0.00010
|
|
85 3PZ 0.00026 0.00000 -0.00052 -0.00064 -0.00049
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86 9 H 1S 0.05013 0.00000 0.01126 0.02793 0.00759
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87 2S 0.04033 0.00000 0.00263 0.01710 0.00166
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88 3PX 0.00000 0.00729 0.00000 0.00000 0.00000
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89 3PY -0.00413 0.00000 -0.00206 -0.00269 -0.00019
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90 3PZ -0.00576 0.00000 -0.00009 -0.00160 0.00099
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91 10 H 1S -0.02621 0.00000 -0.01960 -0.03408 -0.00068
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92 2S -0.03021 0.00000 -0.01149 -0.02150 -0.00028
|
|
93 3PX 0.00000 -0.00331 0.00000 0.00000 0.00000
|
|
94 3PY 0.00143 0.00000 -0.00064 -0.00025 -0.00009
|
|
95 3PZ 0.00174 0.00000 -0.00016 -0.00066 -0.00001
|
|
11 12 13 14 15
|
|
11 6D+1 0.00264
|
|
12 6D-1 0.00000 0.00607
|
|
13 6D+2 0.00000 0.00092 0.00150
|
|
14 6D-2 -0.00055 0.00000 0.00000 0.00147
|
|
15 2 C 1S 0.00000 -0.00055 0.00046 0.00000 2.06087
|
|
16 2S 0.00000 0.00187 -0.00212 0.00000 -0.10955
|
|
17 3S 0.00000 -0.00147 -0.00009 0.00000 -0.10999
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18 4PX 0.00651 0.00000 0.00000 -0.00432 0.00000
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|
19 4PY 0.00000 0.00570 -0.00869 0.00000 0.00621
|
|
20 4PZ 0.00000 0.00648 -0.00350 0.00000 0.01390
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|
21 5PX 0.00605 0.00000 0.00000 -0.00007 0.00000
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|
22 5PY 0.00000 0.00199 -0.00144 0.00000 0.00255
|
|
23 5PZ 0.00000 0.00334 -0.00151 0.00000 0.01514
|
|
24 6D 0 0.00000 0.00108 0.00099 0.00000 -0.00360
|
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25 6D+1 0.00212 0.00000 0.00000 -0.00094 0.00000
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|
26 6D-1 0.00000 -0.00038 -0.00048 0.00000 -0.00059
|
|
27 6D+2 0.00000 0.00048 0.00105 0.00000 0.00204
|
|
28 6D-2 0.00094 0.00000 0.00000 -0.00120 0.00000
|
|
29 3 C 1S 0.00000 -0.00611 -0.00125 0.00000 -0.00441
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|
30 2S 0.00000 0.01078 0.00381 0.00000 0.00957
|
|
31 3S 0.00000 0.00493 0.00421 0.00000 -0.00493
|
|
32 4PX -0.02542 0.00000 0.00000 -0.00572 0.00000
|
|
33 4PY 0.00000 -0.01495 0.00691 0.00000 -0.01005
|
|
34 4PZ 0.00000 0.01803 0.00272 0.00000 0.00799
|
|
35 5PX -0.02066 0.00000 0.00000 -0.00272 0.00000
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|
36 5PY 0.00000 -0.00541 0.00249 0.00000 -0.00797
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|
37 5PZ 0.00000 0.00666 0.00200 0.00000 -0.00211
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38 6D 0 0.00000 -0.00118 0.00009 0.00000 0.00110
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39 6D+1 -0.00103 0.00000 0.00000 -0.00094 0.00000
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40 6D-1 0.00000 0.00230 0.00013 0.00000 0.00275
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41 6D+2 0.00000 -0.00129 0.00014 0.00000 0.00089
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68 6D-1 0.00150 0.00096 0.00000 -0.00021 0.00046
|
|
69 6D+2 0.00149 0.00008 0.00000 0.00015 0.00007
|
|
70 6D-2 0.00000 0.00000 -0.00130 0.00000 0.00000
|
|
71 6 H 1S 0.03013 -0.00158 0.00000 -0.00005 -0.00010
|
|
72 2S 0.01537 0.00025 0.00000 -0.00001 -0.00023
|
|
73 3PX 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
74 3PY 0.00049 -0.00025 0.00000 -0.00049 -0.00014
|
|
75 3PZ -0.00135 0.00023 0.00000 -0.00001 -0.00009
|
|
76 7 H 1S -0.00058 0.00067 0.00000 -0.00200 0.00251
|
|
77 2S -0.00231 -0.00022 0.00000 -0.00026 0.00073
|
|
78 3PX 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
79 3PY 0.00014 -0.00008 0.00000 0.00029 -0.00026
|
|
80 3PZ -0.00045 0.00004 0.00000 -0.00029 0.00000
|
|
81 8 H 1S -0.02206 -0.00758 0.00000 -0.01034 -0.00468
|
|
82 2S -0.01070 -0.00453 0.00000 -0.00333 -0.00233
|
|
83 3PX 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
84 3PY -0.00174 -0.00004 0.00000 -0.00065 -0.00006
|
|
85 3PZ -0.00187 -0.00014 0.00000 0.00078 0.00003
|
|
86 9 H 1S -0.01559 0.00025 0.00000 -0.01562 0.00069
|
|
87 2S 0.00059 0.00177 0.00000 -0.00755 0.00175
|
|
88 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
89 3PY 0.00120 0.00044 0.00000 0.00080 0.00042
|
|
90 3PZ -0.00211 -0.00019 0.00000 -0.00038 -0.00014
|
|
91 10 H 1S -0.06891 0.00547 0.00000 0.01641 -0.00049
|
|
92 2S -0.02923 0.00181 0.00000 0.00844 0.00056
|
|
93 3PX 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
94 3PY -0.00387 -0.00028 0.00000 0.00069 -0.00055
|
|
95 3PZ -0.00223 0.00085 0.00000 0.00039 0.00009
|
|
56 57 58 59 60
|
|
56 6D-2 0.00146
|
|
57 5 N 1S 0.00000 2.07123
|
|
58 2S 0.00000 -0.13438 0.34927
|
|
59 3S 0.00000 -0.17386 0.32338 0.30649
|
|
60 4PX -0.00887 0.00000 0.00000 0.00000 0.58618
|
|
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00289 -0.01374 -0.03655 0.00000
|
|
63 5PX -0.00934 0.00000 0.00000 0.00000 0.47081
|
|
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.00000 0.02619 -0.04728 -0.05379 0.00000
|
|
66 6D 0 0.00000 -0.00069 0.00263 0.00254 0.00000
|
|
67 6D+1 -0.00021 0.00000 0.00000 0.00000 -0.00931
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00376 -0.00774 -0.00670 0.00000
|
|
70 6D-2 0.00108 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 -0.07847 0.15201 0.12217 0.00000
|
|
72 2S 0.00000 -0.00525 0.00837 0.00321 0.00000
|
|
73 3PX -0.00047 0.00000 0.00000 0.00000 0.02619
|
|
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 3PZ 0.00000 0.01485 -0.02695 -0.02299 0.00000
|
|
76 7 H 1S 0.00000 0.01331 -0.03112 -0.05287 0.00000
|
|
77 2S 0.00000 0.01072 -0.02048 -0.02604 0.00000
|
|
78 3PX 0.00072 0.00000 0.00000 0.00000 0.00548
|
|
79 3PY 0.00000 0.00138 -0.00206 -0.00010 0.00000
|
|
80 3PZ 0.00000 -0.00124 0.00242 0.00341 0.00000
|
|
81 8 H 1S 0.00000 0.01331 -0.03112 -0.05287 0.00000
|
|
82 2S 0.00000 0.01072 -0.02048 -0.02604 0.00000
|
|
83 3PX -0.00036 0.00000 0.00000 0.00000 0.00548
|
|
84 3PY 0.00000 -0.00138 0.00206 0.00010 0.00000
|
|
85 3PZ 0.00000 -0.00124 0.00242 0.00341 0.00000
|
|
86 9 H 1S 0.00000 -0.00898 0.02172 0.03838 0.00000
|
|
87 2S 0.00000 -0.00545 0.01190 0.01789 0.00000
|
|
88 3PX 0.00085 0.00000 0.00000 0.00000 -0.00474
|
|
89 3PY 0.00000 -0.00010 0.00017 -0.00055 0.00000
|
|
90 3PZ 0.00000 -0.00035 0.00082 0.00199 0.00000
|
|
91 10 H 1S 0.00000 -0.00898 0.02172 0.03838 0.00000
|
|
92 2S 0.00000 -0.00545 0.01190 0.01789 0.00000
|
|
93 3PX 0.00019 0.00000 0.00000 0.00000 -0.00474
|
|
94 3PY 0.00000 0.00010 -0.00017 0.00055 0.00000
|
|
95 3PZ 0.00000 -0.00035 0.00082 0.00199 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.45638
|
|
62 4PZ 0.00000 0.44631
|
|
63 5PX 0.00000 0.00000 0.38664
|
|
64 5PY 0.24607 0.00000 0.00000 0.13400
|
|
65 5PZ 0.00000 0.17884 0.00000 0.00000 0.07682
|
|
66 6D 0 0.00000 0.01263 0.00000 0.00000 0.00463
|
|
67 6D+1 0.00000 0.00000 -0.00614 0.00000 0.00000
|
|
68 6D-1 -0.02276 0.00000 0.00000 -0.01151 0.00000
|
|
69 6D+2 0.00000 0.01036 0.00000 0.00000 0.00497
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.36744 0.00000 0.00000 0.12745
|
|
72 2S 0.00000 0.09851 0.00000 0.00000 0.03805
|
|
73 3PX 0.00000 0.00000 0.02131 0.00000 0.00000
|
|
74 3PY 0.01316 0.00000 0.00000 0.00711 0.00000
|
|
75 3PZ 0.00000 -0.03627 0.00000 0.00000 -0.01115
|
|
76 7 H 1S -0.05309 0.01190 0.00000 -0.02516 0.01106
|
|
77 2S -0.03470 0.00077 0.00000 -0.01717 0.00329
|
|
78 3PX 0.00000 0.00000 0.00340 0.00000 0.00000
|
|
79 3PY -0.00363 0.00077 0.00000 -0.00213 0.00030
|
|
80 3PZ 0.00360 -0.00716 0.00000 0.00215 -0.00326
|
|
81 8 H 1S 0.05309 0.01190 0.00000 0.02516 0.01106
|
|
82 2S 0.03470 0.00077 0.00000 0.01717 0.00329
|
|
83 3PX 0.00000 0.00000 0.00340 0.00000 0.00000
|
|
84 3PY -0.00363 -0.00077 0.00000 -0.00213 -0.00030
|
|
85 3PZ -0.00360 -0.00716 0.00000 -0.00215 -0.00326
|
|
86 9 H 1S 0.01833 -0.02640 0.00000 0.01895 -0.01176
|
|
87 2S 0.02161 -0.01785 0.00000 0.01649 -0.00807
|
|
88 3PX 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
89 3PY 0.00151 0.00031 0.00000 0.00033 0.00009
|
|
90 3PZ -0.00119 -0.00037 0.00000 -0.00057 -0.00012
|
|
91 10 H 1S -0.01833 -0.02640 0.00000 -0.01895 -0.01176
|
|
92 2S -0.02161 -0.01785 0.00000 -0.01649 -0.00807
|
|
93 3PX 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
94 3PY 0.00151 -0.00031 0.00000 0.00033 -0.00009
|
|
95 3PZ 0.00119 -0.00037 0.00000 0.00057 -0.00012
|
|
66 67 68 69 70
|
|
66 6D 0 0.00121
|
|
67 6D+1 0.00000 0.00036
|
|
68 6D-1 0.00000 0.00000 0.00161
|
|
69 6D+2 0.00062 0.00000 0.00000 0.00075
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00157
|
|
71 6 H 1S 0.01359 0.00000 0.00000 0.00572 0.00000
|
|
72 2S 0.00466 0.00000 0.00000 0.00268 0.00000
|
|
73 3PX 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
75 3PZ -0.00116 0.00000 0.00000 -0.00020 0.00000
|
|
76 7 H 1S -0.00868 0.00000 0.00409 -0.00670 0.00000
|
|
77 2S -0.00343 0.00000 0.00251 -0.00196 0.00000
|
|
78 3PX 0.00000 -0.00025 0.00000 0.00000 0.00078
|
|
79 3PY 0.00064 0.00000 0.00015 0.00065 0.00000
|
|
80 3PZ -0.00009 0.00000 -0.00002 -0.00001 0.00000
|
|
81 8 H 1S -0.00868 0.00000 -0.00409 -0.00670 0.00000
|
|
82 2S -0.00343 0.00000 -0.00251 -0.00196 0.00000
|
|
83 3PX 0.00000 -0.00025 0.00000 0.00000 -0.00078
|
|
84 3PY -0.00064 0.00000 0.00015 -0.00065 0.00000
|
|
85 3PZ -0.00009 0.00000 0.00002 -0.00001 0.00000
|
|
86 9 H 1S -0.00249 0.00000 0.00231 0.00051 0.00000
|
|
87 2S -0.00085 0.00000 0.00108 0.00022 0.00000
|
|
88 3PX 0.00000 -0.00020 0.00000 0.00000 0.00048
|
|
89 3PY 0.00027 0.00000 -0.00025 0.00008 0.00000
|
|
90 3PZ 0.00000 0.00000 -0.00006 0.00011 0.00000
|
|
91 10 H 1S -0.00249 0.00000 -0.00231 0.00051 0.00000
|
|
92 2S -0.00085 0.00000 -0.00108 0.00022 0.00000
|
|
93 3PX 0.00000 -0.00020 0.00000 0.00000 -0.00048
|
|
94 3PY -0.00027 0.00000 -0.00025 -0.00008 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00006 0.00011 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.38319
|
|
72 2S 0.09051 0.02628
|
|
73 3PX 0.00000 0.00000 0.00118
|
|
74 3PY 0.00000 0.00000 0.00000 0.00041
|
|
75 3PZ -0.04280 -0.00868 0.00000 0.00000 0.00523
|
|
76 7 H 1S -0.02063 -0.01227 0.00000 -0.00364 0.00065
|
|
77 2S -0.01517 -0.00643 0.00000 -0.00171 0.00121
|
|
78 3PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
79 3PY 0.00086 0.00105 0.00000 0.00006 0.00016
|
|
80 3PZ -0.00478 -0.00155 0.00000 0.00017 0.00040
|
|
81 8 H 1S -0.02063 -0.01227 0.00000 0.00364 0.00065
|
|
82 2S -0.01517 -0.00643 0.00000 0.00171 0.00121
|
|
83 3PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
84 3PY -0.00086 -0.00105 0.00000 0.00006 -0.00016
|
|
85 3PZ -0.00478 -0.00155 0.00000 -0.00017 0.00040
|
|
86 9 H 1S -0.02073 -0.01262 0.00000 0.00122 0.00031
|
|
87 2S -0.01208 -0.00581 0.00000 0.00090 0.00051
|
|
88 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
89 3PY 0.00103 0.00077 0.00000 0.00002 0.00000
|
|
90 3PZ -0.00023 -0.00022 0.00000 0.00001 -0.00002
|
|
91 10 H 1S -0.02073 -0.01262 0.00000 -0.00122 0.00031
|
|
92 2S -0.01208 -0.00581 0.00000 -0.00090 0.00051
|
|
93 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
94 3PY -0.00103 -0.00077 0.00000 0.00002 0.00000
|
|
95 3PZ -0.00023 -0.00022 0.00000 -0.00001 -0.00002
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.37982
|
|
77 2S 0.12350 0.04351
|
|
78 3PX 0.00000 0.00000 0.00056
|
|
79 3PY -0.02853 -0.00848 0.00000 0.00241
|
|
80 3PZ -0.01139 -0.00325 0.00000 0.00087 0.00063
|
|
81 8 H 1S -0.01470 -0.01366 0.00000 -0.00032 -0.00024
|
|
82 2S -0.01366 -0.00590 0.00000 0.00065 0.00052
|
|
83 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
84 3PY 0.00032 -0.00065 0.00000 -0.00011 -0.00007
|
|
85 3PZ -0.00024 0.00052 0.00000 0.00007 0.00012
|
|
86 9 H 1S -0.01492 -0.01265 0.00000 -0.00144 0.00192
|
|
87 2S -0.01029 -0.00589 0.00000 -0.00033 0.00148
|
|
88 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
89 3PY -0.00219 -0.00076 0.00000 0.00016 -0.00005
|
|
90 3PZ -0.00215 -0.00163 0.00000 -0.00004 -0.00008
|
|
91 10 H 1S -0.01406 -0.00751 0.00000 0.00009 -0.00031
|
|
92 2S -0.01186 -0.00483 0.00000 0.00055 -0.00025
|
|
93 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
94 3PY 0.00028 0.00018 0.00000 -0.00001 0.00001
|
|
95 3PZ -0.00023 -0.00044 0.00000 -0.00006 0.00002
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.37982
|
|
82 2S 0.12350 0.04351
|
|
83 3PX 0.00000 0.00000 0.00056
|
|
84 3PY 0.02853 0.00848 0.00000 0.00241
|
|
85 3PZ -0.01139 -0.00325 0.00000 -0.00087 0.00063
|
|
86 9 H 1S -0.01406 -0.00751 0.00000 -0.00009 -0.00031
|
|
87 2S -0.01186 -0.00483 0.00000 -0.00055 -0.00025
|
|
88 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
89 3PY -0.00028 -0.00018 0.00000 -0.00001 -0.00001
|
|
90 3PZ -0.00023 -0.00044 0.00000 0.00006 0.00002
|
|
91 10 H 1S -0.01492 -0.01265 0.00000 0.00144 0.00192
|
|
92 2S -0.01029 -0.00589 0.00000 0.00033 0.00148
|
|
93 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
94 3PY 0.00219 0.00076 0.00000 0.00016 0.00005
|
|
95 3PZ -0.00215 -0.00163 0.00000 0.00004 -0.00008
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.38122
|
|
87 2S 0.13778 0.05404
|
|
88 3PX 0.00000 0.00000 0.00053
|
|
89 3PY -0.01827 -0.00606 0.00000 0.00114
|
|
90 3PZ 0.02406 0.00778 0.00000 -0.00113 0.00183
|
|
91 10 H 1S -0.01642 -0.01883 0.00000 0.00205 0.00244
|
|
92 2S -0.01883 -0.01234 0.00000 0.00180 0.00066
|
|
93 3PX 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
94 3PY -0.00205 -0.00180 0.00000 -0.00007 0.00001
|
|
95 3PZ 0.00244 0.00066 0.00000 -0.00001 0.00022
|
|
91 92 93 94 95
|
|
91 10 H 1S 0.38122
|
|
92 2S 0.13778 0.05404
|
|
93 3PX 0.00000 0.00000 0.00053
|
|
94 3PY 0.01827 0.00606 0.00000 0.00114
|
|
95 3PZ 0.02406 0.00778 0.00000 0.00113 0.00183
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06087
|
|
2 2S -0.02258 0.29561
|
|
3 3S -0.01975 0.16552 0.17607
|
|
4 4PX 0.00000 0.00000 0.00000 0.34667
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.35918
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.14314 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05617
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
16 2S 0.00000 -0.00019 -0.00303 0.00000 -0.00077
|
|
17 3S 0.00026 -0.00303 -0.00820 0.00000 -0.00506
|
|
18 4PX 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
19 4PY 0.00000 -0.00077 -0.00506 0.00000 -0.00208
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00976 0.00000
|
|
22 5PY 0.00082 -0.00861 -0.01150 0.00000 -0.00799
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00011 0.00016 0.00000 0.00051
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00009 0.00001 0.00000 0.00062
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
29 3 C 1S 0.00000 -0.00067 -0.00006 0.00000 -0.00020
|
|
30 2S -0.00064 0.01334 0.00551 0.00000 0.00320
|
|
31 3S -0.00037 0.00433 -0.01622 0.00000 0.00185
|
|
32 4PX 0.00000 0.00000 0.00000 0.02639 0.00000
|
|
33 4PY -0.00033 0.00464 0.00411 0.00000 -0.00050
|
|
34 4PZ -0.00272 0.04044 0.03149 0.00000 0.00856
|
|
35 5PX 0.00000 0.00000 0.00000 0.04311 0.00000
|
|
36 5PY -0.00022 0.00292 0.00353 0.00000 -0.00010
|
|
37 5PZ -0.00194 0.02053 0.01756 0.00000 0.00190
|
|
38 6D 0 -0.00065 0.00415 0.00123 0.00000 0.00253
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00584 0.00000
|
|
40 6D-1 -0.00026 0.00212 0.00109 0.00000 0.00148
|
|
41 6D+2 0.00001 -0.00009 -0.00005 0.00000 0.00038
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
43 4 C 1S 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
44 2S 0.00000 -0.00020 -0.00285 0.00000 -0.00036
|
|
45 3S -0.00005 0.00016 0.00033 0.00000 -0.00273
|
|
46 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
47 4PY 0.00000 -0.00039 -0.00377 0.00000 -0.00022
|
|
48 4PZ 0.00000 -0.00021 -0.00420 0.00000 -0.00044
|
|
49 5PX 0.00000 0.00000 0.00000 -0.00414 0.00000
|
|
50 5PY 0.00025 -0.00299 -0.00634 0.00000 -0.00170
|
|
51 5PZ -0.00005 -0.00037 -0.00492 0.00000 -0.00066
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
53 6D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
54 6D-1 0.00000 0.00024 0.00073 0.00000 0.00006
|
|
55 6D+2 0.00000 0.00006 0.00001 0.00000 0.00014
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
57 5 N 1S 0.00000 -0.00031 0.00078 0.00000 -0.00126
|
|
58 2S -0.00017 0.00593 -0.00609 0.00000 0.01971
|
|
59 3S -0.00131 0.00847 -0.01549 0.00000 0.02770
|
|
60 4PX 0.00000 0.00000 0.00000 0.01060 0.00000
|
|
61 4PY -0.00072 0.01779 0.00635 0.00000 0.03150
|
|
62 4PZ -0.00031 0.00803 0.00463 0.00000 0.01995
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|
|
76 77 78 79 80
|
|
76 7 H 1S 0.37982
|
|
77 2S 0.08458 0.04351
|
|
78 3PX 0.00000 0.00000 0.00056
|
|
79 3PY 0.00000 0.00000 0.00000 0.00241
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
81 8 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
82 2S -0.00002 -0.00012 0.00000 0.00000 0.00000
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00003 -0.00067 0.00000 0.00000 0.00000
|
|
87 2S -0.00054 -0.00119 0.00000 0.00000 -0.00007
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
92 2S -0.00001 -0.00008 0.00000 0.00000 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.37982
|
|
82 2S 0.08458 0.04351
|
|
83 3PX 0.00000 0.00000 0.00056
|
|
84 3PY 0.00000 0.00000 0.00000 0.00241
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10 H 1S -0.00003 -0.00067 0.00000 0.00000 0.00000
|
|
92 2S -0.00054 -0.00119 0.00000 0.00000 -0.00007
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.38122
|
|
87 2S 0.09436 0.05404
|
|
88 3PX 0.00000 0.00000 0.00053
|
|
89 3PY 0.00000 0.00000 0.00000 0.00114
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183
|
|
91 10 H 1S -0.00003 -0.00099 0.00000 0.00000 0.00000
|
|
92 2S -0.00099 -0.00247 0.00000 -0.00008 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 10 H 1S 0.38122
|
|
92 2S 0.09436 0.05404
|
|
93 3PX 0.00000 0.00000 0.00053
|
|
94 3PY 0.00000 0.00000 0.00000 0.00114
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00183
|
|
Gross orbital populations:
|
|
1
|
|
1 1 C 1S 1.99849
|
|
2 2S 0.66403
|
|
3 3S 0.39317
|
|
4 4PX 0.59041
|
|
5 4PY 0.67803
|
|
6 4PZ 0.72567
|
|
7 5PX 0.46333
|
|
8 5PY 0.11233
|
|
9 5PZ 0.17153
|
|
10 6D 0 0.02032
|
|
11 6D+1 0.02210
|
|
12 6D-1 0.04209
|
|
13 6D+2 0.01214
|
|
14 6D-2 0.01116
|
|
15 2 C 1S 1.99849
|
|
16 2S 0.66403
|
|
17 3S 0.39317
|
|
18 4PX 0.59041
|
|
19 4PY 0.67803
|
|
20 4PZ 0.72567
|
|
21 5PX 0.46333
|
|
22 5PY 0.11233
|
|
23 5PZ 0.17153
|
|
24 6D 0 0.02032
|
|
25 6D+1 0.02210
|
|
26 6D-1 0.04209
|
|
27 6D+2 0.01214
|
|
28 6D-2 0.01116
|
|
29 3 C 1S 1.99863
|
|
30 2S 0.65409
|
|
31 3S 0.47404
|
|
32 4PX 0.58220
|
|
33 4PY 0.71745
|
|
34 4PZ 0.72463
|
|
35 5PX 0.48883
|
|
36 5PY 0.19706
|
|
37 5PZ 0.17389
|
|
38 6D 0 0.01854
|
|
39 6D+1 0.01123
|
|
40 6D-1 0.02512
|
|
41 6D+2 0.01002
|
|
42 6D-2 0.01255
|
|
43 4 C 1S 1.99863
|
|
44 2S 0.65409
|
|
45 3S 0.47404
|
|
46 4PX 0.58220
|
|
47 4PY 0.71745
|
|
48 4PZ 0.72463
|
|
49 5PX 0.48883
|
|
50 5PY 0.19706
|
|
51 5PZ 0.17389
|
|
52 6D 0 0.01854
|
|
53 6D+1 0.01123
|
|
54 6D-1 0.02512
|
|
55 6D+2 0.01002
|
|
56 6D-2 0.01255
|
|
57 5 N 1S 1.99869
|
|
58 2S 0.73003
|
|
59 3S 0.66479
|
|
60 4PX 0.88857
|
|
61 4PY 0.77540
|
|
62 4PZ 0.76790
|
|
63 5PX 0.69065
|
|
64 5PY 0.37204
|
|
65 5PZ 0.28653
|
|
66 6D 0 0.01135
|
|
67 6D+1 0.00258
|
|
68 6D-1 0.01289
|
|
69 6D+2 0.00580
|
|
70 6D-2 0.01131
|
|
71 6 H 1S 0.72873
|
|
72 2S 0.09727
|
|
73 3PX 0.01475
|
|
74 3PY 0.00614
|
|
75 3PZ 0.03764
|
|
76 7 H 1S 0.75726
|
|
77 2S 0.17587
|
|
78 3PX 0.00723
|
|
79 3PY 0.02002
|
|
80 3PZ 0.00623
|
|
81 8 H 1S 0.75726
|
|
82 2S 0.17587
|
|
83 3PX 0.00723
|
|
84 3PY 0.02002
|
|
85 3PZ 0.00623
|
|
86 9 H 1S 0.75883
|
|
87 2S 0.19669
|
|
88 3PX 0.00704
|
|
89 3PY 0.01057
|
|
90 3PZ 0.01568
|
|
91 10 H 1S 0.75883
|
|
92 2S 0.19669
|
|
93 3PX 0.00704
|
|
94 3PY 0.01057
|
|
95 3PZ 0.01568
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.743817 -0.149090 0.598157 -0.097280 0.440199 -0.029979
|
|
2 C -0.149090 4.743817 -0.097280 0.598157 0.440199 -0.029979
|
|
3 C 0.598157 -0.097280 4.745298 0.545627 -0.080918 0.006561
|
|
4 C -0.097280 0.598157 0.545627 4.745298 -0.080918 0.006561
|
|
5 N 0.440199 0.440199 -0.080918 -0.080918 6.147192 0.399763
|
|
6 H -0.029979 -0.029979 0.006561 0.006561 0.399763 0.540254
|
|
7 H 0.425456 0.003936 -0.029002 0.003613 -0.026503 -0.004154
|
|
8 H 0.003936 0.425456 0.003613 -0.029002 -0.026503 -0.004154
|
|
9 H -0.038642 0.008214 0.432944 -0.036708 0.003001 -0.000168
|
|
10 H 0.008214 -0.038642 -0.036708 0.432944 0.003001 -0.000168
|
|
7 8 9 10
|
|
1 C 0.425456 0.003936 -0.038642 0.008214
|
|
2 C 0.003936 0.425456 0.008214 -0.038642
|
|
3 C -0.029002 0.003613 0.432944 -0.036708
|
|
4 C 0.003613 -0.029002 -0.036708 0.432944
|
|
5 N -0.026503 -0.026503 0.003001 0.003001
|
|
6 H -0.004154 -0.004154 -0.000168 -0.000168
|
|
7 H 0.596110 -0.000167 -0.002586 -0.000101
|
|
8 H -0.000167 0.596110 -0.000101 -0.002586
|
|
9 H -0.002586 -0.000101 0.627495 -0.004653
|
|
10 H -0.000101 -0.002586 -0.004653 0.627495
|
|
Mulliken charges:
|
|
1
|
|
1 C 0.095212
|
|
2 C 0.095212
|
|
3 C -0.088292
|
|
4 C -0.088292
|
|
5 N -0.218512
|
|
6 H 0.115465
|
|
7 H 0.033398
|
|
8 H 0.033398
|
|
9 H 0.011204
|
|
10 H 0.011204
|
|
Sum of Mulliken charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.128611
|
|
2 C 0.128611
|
|
3 C -0.077087
|
|
4 C -0.077087
|
|
5 N -0.103047
|
|
Electronic spatial extent (au): <R**2>= 304.6496
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.9794 Tot= 1.9794
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -34.1111 YY= -26.5581 ZZ= -23.5965
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.0226 YY= 1.5305 ZZ= 4.4921
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6232 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 2.5431 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 3.2491 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -37.6528 YYYY= -173.4702 ZZZZ= -147.7738 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -43.4296 XXZZ= -40.3028 YYZZ= -54.9077
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.612755759498D+02 E-N=-8.097762493618D+02 KE= 2.086390875213D+02
|
|
Symmetry A1 KE= 1.258698115334D+02
|
|
Symmetry A2 KE= 2.207469588703D+00
|
|
Symmetry B1 KE= 4.881076168769D+00
|
|
Symmetry B2 KE= 7.568073023044D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.604883 22.120939
|
|
2 (B2)--O -11.251455 16.026414
|
|
3 (A1)--O -11.251416 16.025435
|
|
4 (A1)--O -11.208471 16.021639
|
|
5 (B2)--O -11.207474 16.030085
|
|
6 (A1)--O -1.289181 1.811387
|
|
7 (A1)--O -1.037571 1.637990
|
|
8 (B2)--O -0.974249 1.627565
|
|
9 (A1)--O -0.788880 1.450270
|
|
10 (B2)--O -0.763734 1.441167
|
|
11 (A1)--O -0.732338 1.127942
|
|
12 (A1)--O -0.587242 1.390638
|
|
13 (B2)--O -0.578546 1.387298
|
|
14 (B1)--O -0.562751 1.177096
|
|
15 (B2)--O -0.542490 1.327836
|
|
16 (A1)--O -0.521524 1.348668
|
|
17 (B1)--O -0.340503 1.263443
|
|
18 (A2)--O -0.292903 1.103735
|
|
19 (A1)--V 0.179032 0.643103
|
|
20 (B1)--V 0.193259 1.349562
|
|
21 (A1)--V 0.230453 0.639145
|
|
22 (B2)--V 0.230823 0.570188
|
|
23 (A2)--V 0.247141 1.167825
|
|
24 (A1)--V 0.249505 0.689051
|
|
25 (B2)--V 0.256496 0.612070
|
|
26 (A1)--V 0.398985 1.188521
|
|
27 (B2)--V 0.400223 1.210972
|
|
28 (A1)--V 0.457339 1.109920
|
|
29 (B2)--V 0.477071 1.068416
|
|
30 (A1)--V 0.573094 1.379838
|
|
31 (B2)--V 0.622803 1.930439
|
|
32 (B1)--V 0.696611 1.815639
|
|
33 (A1)--V 0.697316 1.875265
|
|
34 (B2)--V 0.730901 1.994142
|
|
35 (A2)--V 0.739142 1.842389
|
|
36 (A1)--V 0.749987 2.030362
|
|
37 (B2)--V 0.763073 2.122813
|
|
38 (B1)--V 0.779217 2.021420
|
|
39 (A1)--V 0.780990 2.248985
|
|
40 (A2)--V 0.862422 2.262820
|
|
41 (A1)--V 0.878397 2.125515
|
|
42 (B2)--V 0.889267 2.161450
|
|
43 (B2)--V 0.978623 2.436771
|
|
44 (A1)--V 0.980430 2.069357
|
|
45 (A1)--V 1.004828 2.546845
|
|
46 (B1)--V 1.063629 2.860376
|
|
47 (B2)--V 1.077338 2.182520
|
|
48 (B1)--V 1.089771 1.782611
|
|
49 (B2)--V 1.131498 2.517405
|
|
50 (A1)--V 1.146304 2.129972
|
|
51 (B1)--V 1.242081 1.849279
|
|
52 (A1)--V 1.250869 2.089388
|
|
53 (B2)--V 1.279135 2.235804
|
|
54 (A2)--V 1.299312 1.955982
|
|
55 (A2)--V 1.335030 1.932439
|
|
56 (B2)--V 1.357506 2.476620
|
|
57 (B1)--V 1.374072 2.015597
|
|
58 (A1)--V 1.467212 2.442766
|
|
59 (A1)--V 1.554011 2.437958
|
|
60 (B2)--V 1.570142 2.176392
|
|
61 (A1)--V 1.699971 2.436484
|
|
62 (A2)--V 1.763926 2.257339
|
|
63 (B2)--V 1.768811 2.468898
|
|
64 (A1)--V 1.769238 2.370720
|
|
65 (B1)--V 1.798256 2.328173
|
|
66 (A1)--V 1.862779 2.551232
|
|
67 (B1)--V 1.900181 2.350741
|
|
68 (B2)--V 1.972381 3.029821
|
|
69 (B1)--V 1.993653 2.622781
|
|
70 (B2)--V 2.011695 2.854735
|
|
71 (A1)--V 2.025749 3.295996
|
|
72 (A2)--V 2.057567 2.616480
|
|
73 (B2)--V 2.080594 3.161281
|
|
74 (A1)--V 2.104128 3.195982
|
|
75 (A2)--V 2.112221 2.724959
|
|
76 (B1)--V 2.156395 2.679741
|
|
77 (B2)--V 2.197639 3.174187
|
|
78 (A1)--V 2.226871 3.519753
|
|
79 (A1)--V 2.302616 3.348018
|
|
80 (B2)--V 2.329570 3.575356
|
|
81 (A1)--V 2.489531 4.024581
|
|
82 (A2)--V 2.508050 3.082040
|
|
83 (B2)--V 2.509958 3.572969
|
|
84 (A2)--V 2.649646 3.460444
|
|
85 (B2)--V 2.712961 3.819505
|
|
86 (A1)--V 2.734729 4.226783
|
|
87 (B1)--V 2.756940 3.578150
|
|
88 (A1)--V 2.806388 4.220628
|
|
89 (B2)--V 2.953883 4.305110
|
|
90 (B2)--V 2.982236 4.584929
|
|
91 (A1)--V 3.001231 4.406581
|
|
92 (A1)--V 3.071588 4.750912
|
|
93 (B2)--V 3.173330 4.714969
|
|
94 (B2)--V 3.713851 5.117191
|
|
95 (A1)--V 3.793427 5.225429
|
|
Total kinetic energy from orbitals= 2.086390875213D+02
|
|
Leave Link 601 at Wed Nov 4 01:57:49 2020, MaxMem= 33554432 cpu: 14.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H5N1\LOOS\04-Nov-2020\0
|
|
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrrole\\0,1\C,0,0.,1.121456862
|
|
5,0.3316701183\C,0,0.,-1.1214568625,0.3316701183\C,0,0.,0.7121077476,-
|
|
0.9816602775\C,0,0.,-0.7121077476,-0.9816602775\N,0,0.,0.,1.1162167223
|
|
\H,0,0.,0.,2.1180706984\H,0,0.,2.104264756,0.7664084148\H,0,0.,-2.1042
|
|
64756,0.7664084148\H,0,0.,1.3585384386,-1.8406753547\H,0,0.,-1.3585384
|
|
386,-1.8406753547\\Version=ES64L-G09RevD.01\State=1-A1\HF=-208.8286147
|
|
\MP2=-209.5243366\MP3=-209.5492178\MP4D=-209.5666211\MP4DQ=-209.548952
|
|
\MP4SDQ=-209.5540933\CCSD=-209.5543275\CCSD(T)=-209.5835546\RMSD=7.960
|
|
e-09\PG=C02V [C2(N1H1),SGV(C4H4)]\\@
|
|
|
|
|
|
HE THAT FOLLOWS NATURE IS NEVER LOST.
|
|
|
|
-- BACON
|
|
Job cpu time: 0 days 4 hours 50 minutes 4.5 seconds.
|
|
File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Nov 4 01:57:50 2020.
|