5991 lines
395 KiB
Plaintext
5991 lines
395 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyridine_CCSDT.inp
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Output=pyridine_CCSDT.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145076/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/1145076/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413.
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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 20:11:15 2020, MaxMem= 0 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--------
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pyridine
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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. 0. -2.66451
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C 0. 2.25495 -1.3207
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C 0. -2.25495 -1.3207
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C 0. 2.15399 1.3067
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C 0. -2.15399 1.3067
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N 0. 0. 2.62779
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H 0. 0. -4.70642
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H 0. 4.05769 -2.27625
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H 0. -4.05769 -2.27625
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H 0. 3.88059 2.40342
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H 0. -3.88059 2.40342
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NAtoms= 11 NQM= 11 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 12 14 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 0 2 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 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Atom 11
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IAtWgt= 1
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AtmWgt= 1.0078250
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.7928460
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AtZNuc= 1.0000000
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Leave Link 101 at Tue Nov 3 20:11:16 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 0.000000 -1.409999
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2 6 0 0.000000 1.193268 -0.698884
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3 6 0 0.000000 -1.193268 -0.698884
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4 6 0 0.000000 1.139840 0.691474
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5 6 0 0.000000 -1.139840 0.691474
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6 7 0 0.000000 0.000000 1.390566
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7 1 0 0.000000 0.000000 -2.490528
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8 1 0 0.000000 2.147234 -1.204542
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9 1 0 0.000000 -2.147234 -1.204542
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10 1 0 0.000000 2.053520 1.271833
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11 1 0 0.000000 -2.053520 1.271833
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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 1.389091 0.000000
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3 C 1.389091 2.386536 0.000000
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4 C 2.390695 1.391384 2.715969 0.000000
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5 C 2.390695 2.715969 1.391384 2.279681 0.000000
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6 N 2.800565 2.406177 2.406177 1.337148 1.337148
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7 H 1.080529 2.152644 2.152644 3.379996 3.379996
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8 H 2.157042 1.079695 3.378557 2.147026 3.794698
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9 H 2.157042 3.378557 1.079695 3.794698 2.147026
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10 H 3.377746 2.150292 3.798073 1.082417 3.245669
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11 H 3.377746 3.798073 2.150292 3.245669 1.082417
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6 7 8 9 10
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6 N 0.000000
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7 H 3.881094 0.000000
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8 H 3.368264 2.502873 0.000000
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9 H 3.368264 2.502873 4.294469 0.000000
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10 H 2.056950 4.286292 2.478147 4.876348 0.000000
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11 H 2.056950 4.286292 4.876348 2.478147 4.107040
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11
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11 H 0.000000
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Stoichiometry C5H5N
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Framework group C2V[C2(HCN),SGV(C4H4)]
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Deg. of freedom 10
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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 0.000000 -1.382120
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2 6 0 0.000000 1.193268 -0.671005
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3 6 0 0.000000 -1.193268 -0.671005
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4 6 0 0.000000 1.139840 0.719352
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5 6 0 0.000000 -1.139840 0.719352
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6 7 0 0.000000 0.000000 1.418445
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7 1 0 0.000000 0.000000 -2.462649
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8 1 0 0.000000 2.147234 -1.176664
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9 1 0 0.000000 -2.147234 -1.176664
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10 1 0 0.000000 2.053520 1.299711
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11 1 0 0.000000 -2.053520 1.299711
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775
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Leave Link 202 at Tue Nov 3 20:11:17 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: 12 primitive shells out of 157 were deleted.
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There are 49 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 37 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 45 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 17 symmetry adapted basis functions of B1 symmetry.
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There are 35 symmetry adapted basis functions of B2 symmetry.
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109 basis functions, 233 primitive gaussians, 115 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 206.5219773519 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= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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 20:11:19 2020, MaxMem= 33554432 cpu: 1.5
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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= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35
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NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35
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Leave Link 302 at Tue Nov 3 20:11:35 2020, MaxMem= 33554432 cpu: 16.2
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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 20:11:37 2020, MaxMem= 33554432 cpu: 1.8
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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= -247.004685381446
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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) (A1) (B2) (A1) (A1) (B2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
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(A1)
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Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
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(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
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(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
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(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
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(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
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(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
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(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
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(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (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 20:11:50 2020, MaxMem= 33554432 cpu: 12.8
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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=22777050.
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IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 28750502
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LenX= 28750502 LenY= 28736836
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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= 5995 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= -246.519003761144
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DIIS: error= 4.49D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02
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ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-01 BMatP= 2.23D-01
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IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-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= 0.474 Goal= None Shift= 0.000
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GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F
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DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02
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ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 2.23D-01
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IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
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Coeff-Com: 0.171D+00 0.829D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.148D+00 0.852D+00
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Gap= 0.466 Goal= None Shift= 0.000
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RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -246.713502274049 Delta-E= -0.021019525844 Rises=F Damp=F
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DIIS: error= 3.38D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -246.713502274049 IErMin= 3 ErrMin= 3.38D-03
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ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 2.27D-02
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IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
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Coeff-Com: -0.198D-01 0.161D+00 0.859D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.191D-01 0.155D+00 0.864D+00
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -246.715095807513 Delta-E= -0.001593533464 Rises=F Damp=F
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DIIS: error= 9.01D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -246.715095807513 IErMin= 4 ErrMin= 9.01D-04
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ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 1.56D-03
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IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
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Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00
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Gap= 0.462 Goal= None Shift= 0.000
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RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03
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Cycle 5 Pass 1 IDiag 1:
|
|
E= -246.715167647143 Delta-E= -0.000071839630 Rises=F Damp=F
|
|
DIIS: error= 5.22D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -246.715167647143 IErMin= 5 ErrMin= 5.22D-04
|
|
ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 6.63D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03
|
|
Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -246.715182824043 Delta-E= -0.000015176900 Rises=F Damp=F
|
|
DIIS: error= 7.26D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -246.715182824043 IErMin= 6 ErrMin= 7.26D-05
|
|
ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 1.18D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
|
|
Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -246.715184234288 Delta-E= -0.000001410245 Rises=F Damp=F
|
|
DIIS: error= 4.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -246.715184234288 IErMin= 7 ErrMin= 4.18D-05
|
|
ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 5.37D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -246.715184531436 Delta-E= -0.000000297148 Rises=F Damp=F
|
|
DIIS: error= 2.57D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -246.715184531436 IErMin= 8 ErrMin= 2.57D-05
|
|
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 7.93D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
|
|
Coeff-Com: 0.468D-01 0.140D+01
|
|
Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
|
|
Coeff: 0.468D-01 0.140D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -246.715184694226 Delta-E= -0.000000162789 Rises=F Damp=F
|
|
DIIS: error= 7.51D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06
|
|
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.08D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
|
|
Coeff-Com: -0.496D-01-0.756D+00 0.162D+01
|
|
Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
|
|
Coeff: -0.496D-01-0.756D+00 0.162D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -246.715184706443 Delta-E= -0.000000012218 Rises=F Damp=F
|
|
DIIS: error= 1.22D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -246.715184706443 IErMin=10 ErrMin= 1.22D-06
|
|
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.27D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
|
|
Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
|
|
Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
|
|
Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -246.715184706817 Delta-E= -0.000000000374 Rises=F Damp=F
|
|
DIIS: error= 4.61D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07
|
|
ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.35D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
|
|
Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
|
|
Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
|
|
Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.74D-10 OVMax= 6.57D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -246.715184706877 Delta-E= -0.000000000060 Rises=F Damp=F
|
|
DIIS: error= 8.79D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -246.715184706877 IErMin=12 ErrMin= 8.79D-08
|
|
ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 2.21D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
|
|
Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
|
|
Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
|
|
Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.99D-11 OVMax= 6.01D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -246.715184706879 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.07D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -246.715184706879 IErMin=13 ErrMin= 1.07D-08
|
|
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 9.01D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
|
|
Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
|
|
Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.59D-12 OVMax= 8.38D-08
|
|
|
|
SCF Done: E(RHF) = -246.715184707 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.35D-08 -V/T= 2.0009
|
|
KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02
|
|
Leave Link 502 at Tue Nov 3 20:14:27 2020, MaxMem= 33554432 cpu: 156.7
|
|
(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 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.35D-05
|
|
Range of M.O.s used for correlation: 7 109
|
|
NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88
|
|
Leave Link 801 at Tue Nov 3 20:14:33 2020, MaxMem= 33554432 cpu: 5.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 15 LenV= 33102611
|
|
LASXX= 1918666 LTotXX= 1918666 LenRXX= 3903764
|
|
LTotAB= 1985098 MaxLAS= 5878725 LenRXY= 0
|
|
NonZer= 5822430 LenScr= 9371648 LnRSAI= 5878725
|
|
LnScr1= 9371648 LExtra= 0 Total= 28525785
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 15.
|
|
(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 = 0.4181397025D-01 E2= -0.1077743612D+00
|
|
alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00
|
|
beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00
|
|
ANorm= 0.1139864286D+01
|
|
E2 = -0.8074718266D+00 EUMP2 = -0.24752265653345D+03
|
|
Leave Link 804 at Tue Nov 3 20:20:39 2020, MaxMem= 33554432 cpu: 365.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 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=22718359.
|
|
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= 5995 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= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.22705955D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6268685D+00 conv= 1.00D-05.
|
|
RLE energy= -0.8112482689
|
|
E3= -0.26563513D-01 EUMP3= -0.24754922005D+03
|
|
E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03
|
|
E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.81123070 E(Corr)= -247.52641541
|
|
NORM(A)= 0.11407712D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.2846559D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8390384257
|
|
DE(Corr)= -0.83628276 E(CORR)= -247.55146747 Delta=-2.51D-02
|
|
NORM(A)= 0.11539105D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.6442481D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8401806839
|
|
DE(Corr)= -0.83814732 E(CORR)= -247.55333203 Delta=-1.86D-03
|
|
NORM(A)= 0.11564422D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.9595636D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8405796200
|
|
DE(Corr)= -0.84038102 E(CORR)= -247.55556573 Delta=-2.23D-03
|
|
NORM(A)= 0.11574980D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.8710219D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8407293303
|
|
DE(Corr)= -0.84066148 E(CORR)= -247.55584619 Delta=-2.80D-04
|
|
NORM(A)= 0.11578089D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.3975008D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8406885824
|
|
DE(Corr)= -0.84069873 E(CORR)= -247.55588344 Delta=-3.73D-05
|
|
NORM(A)= 0.11578266D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.0219933D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8406939172
|
|
DE(Corr)= -0.84070244 E(CORR)= -247.55588715 Delta=-3.70D-06
|
|
NORM(A)= 0.11578364D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.8088375D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8406985267
|
|
DE(Corr)= -0.84069953 E(CORR)= -247.55588423 Delta= 2.91D-06
|
|
NORM(A)= 0.11578398D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.0584613D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8407001829
|
|
DE(Corr)= -0.84070044 E(CORR)= -247.55588515 Delta=-9.16D-07
|
|
NORM(A)= 0.11578410D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2335039D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8407008600
|
|
DE(Corr)= -0.84070068 E(CORR)= -247.55588538 Delta=-2.35D-07
|
|
NORM(A)= 0.11578419D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.7840201D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8407011700
|
|
DE(Corr)= -0.84070107 E(CORR)= -247.55588578 Delta=-3.96D-07
|
|
NORM(A)= 0.11578424D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.2937211D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8407013038
|
|
DE(Corr)= -0.84070124 E(CORR)= -247.55588594 Delta=-1.63D-07
|
|
NORM(A)= 0.11578427D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0904204D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8407013568
|
|
DE(Corr)= -0.84070133 E(CORR)= -247.55588604 Delta=-9.17D-08
|
|
NORM(A)= 0.11578428D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.6447095D-06 conv= 1.00D-05.
|
|
RLE energy= -0.8407013821
|
|
DE(Corr)= -0.84070137 E(CORR)= -247.55588608 Delta=-4.15D-08
|
|
NORM(A)= 0.11578429D+01
|
|
CI/CC converged in 14 iterations to DelEn=-4.15D-08 Conv= 1.00D-07 ErrA1= 4.64D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.98D-02
|
|
IPart= 5 IA= 6 11.10% done.
|
|
IPart= 5 IA= 11 21.55% done.
|
|
IPart= 5 IA= 16 31.35% done.
|
|
IPart= 5 IA= 21 40.49% done.
|
|
IPart= 1 IA= 27 50.60% done.
|
|
IPart= 1 IA= 34 61.21% done.
|
|
IPart= 1 IA= 41 70.53% done.
|
|
IPart= 1 IA= 50 80.64% done.
|
|
IPart= 1 IA= 61 90.13% done.
|
|
Time for triples= 487.86 seconds.
|
|
T4(CCSD)= -0.37959692D-01
|
|
T5(CCSD)= 0.92876192D-03
|
|
CCSD(T)= -0.24759291701D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Nov 4 04:08:37 2020, MaxMem= 33554432 cpu: 28077.6
|
|
(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) (A1) (B2) (A1)
|
|
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1)
|
|
(A2)
|
|
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2)
|
|
(A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2)
|
|
(A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1)
|
|
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
|
|
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2)
|
|
(B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
|
|
(A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
|
|
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
|
|
Alpha occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
|
|
Alpha occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
|
|
Alpha occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
|
|
Alpha occ. eigenvalues -- -0.34533
|
|
Alpha virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924
|
|
Alpha virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561
|
|
Alpha virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740
|
|
Alpha virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704
|
|
Alpha virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367
|
|
Alpha virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946
|
|
Alpha virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954
|
|
Alpha virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472
|
|
Alpha virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207
|
|
Alpha virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368
|
|
Alpha virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550
|
|
Alpha virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997
|
|
Alpha virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164
|
|
Alpha virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421
|
|
Alpha virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 2.54184
|
|
Alpha virt. eigenvalues -- 2.64935 2.73361 2.77409 2.79076 2.80519
|
|
Alpha virt. eigenvalues -- 2.82216 2.91121 3.05154 3.09415 3.21995
|
|
Alpha virt. eigenvalues -- 3.27232 3.30283 3.91263
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
|
|
1 1 C 1S -0.00005 0.00000 0.00069 0.99609 0.00000
|
|
2 2S -0.00038 0.00000 -0.00031 0.01820 0.00000
|
|
3 3S 0.00509 0.00000 0.00638 -0.00932 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00003 0.00000 0.00000 -0.00009
|
|
6 4PZ -0.00006 0.00000 0.00005 -0.00009 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00237 0.00000 0.00000 0.00183
|
|
9 5PZ 0.00239 0.00000 0.00314 -0.00156 0.00000
|
|
10 6D 0 0.00015 0.00000 0.00016 0.00050 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00012 0.00000 0.00000 -0.00015
|
|
13 6D+2 -0.00003 0.00000 -0.00022 -0.00045 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00004 0.01319 0.01282 0.03389 0.70505
|
|
16 2S 0.00017 0.00003 0.00034 0.00031 0.01307
|
|
17 3S -0.00408 0.00178 -0.00410 0.00171 -0.00691
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00003 -0.00004 -0.00002 0.00005 0.00000
|
|
20 4PZ -0.00009 -0.00005 -0.00007 0.00002 -0.00004
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00285 0.00091 0.00314 -0.00132 0.00144
|
|
23 5PZ -0.00088 0.00286 -0.00053 -0.00053 -0.00010
|
|
24 6D 0 -0.00003 -0.00013 -0.00023 -0.00009 0.00015
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00023 0.00000 -0.00001 0.00000 -0.00009
|
|
27 6D+2 0.00001 0.00021 0.00031 0.00034 -0.00033
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00004 -0.01319 0.01282 0.03389 -0.70505
|
|
30 2S 0.00017 -0.00003 0.00034 0.00031 -0.01307
|
|
31 3S -0.00408 -0.00178 -0.00410 0.00171 0.00691
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00003 -0.00004 0.00002 -0.00005 0.00000
|
|
34 4PZ -0.00009 0.00005 -0.00007 0.00002 0.00004
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.00285 0.00091 -0.00314 0.00132 0.00144
|
|
37 5PZ -0.00088 -0.00286 -0.00053 -0.00053 0.00010
|
|
38 6D 0 -0.00003 0.00013 -0.00023 -0.00009 -0.00015
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00023 0.00000 0.00001 0.00000 -0.00009
|
|
41 6D+2 0.00001 -0.00021 0.00031 0.00034 0.00033
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00009 0.70508 0.70501 -0.00119 -0.01343
|
|
44 2S 0.00012 0.01290 0.01257 -0.00012 -0.00040
|
|
45 3S 0.00452 -0.00573 -0.00063 0.00051 0.00164
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00001 -0.00027 -0.00035 0.00000 -0.00003
|
|
48 4PZ -0.00002 0.00017 0.00023 0.00001 0.00003
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00285 -0.00041 -0.00264 -0.00002 -0.00056
|
|
51 5PZ -0.00073 0.00320 -0.00075 -0.00041 -0.00067
|
|
52 6D 0 0.00010 0.00030 0.00027 0.00007 -0.00018
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00062 -0.00007 -0.00012 0.00008 -0.00005
|
|
55 6D+2 0.00020 -0.00036 -0.00068 -0.00008 0.00021
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00009 -0.70508 0.70501 -0.00119 0.01343
|
|
58 2S 0.00012 -0.01290 0.01257 -0.00012 0.00040
|
|
59 3S 0.00452 0.00573 -0.00063 0.00051 -0.00164
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00001 -0.00027 0.00035 0.00000 -0.00003
|
|
62 4PZ -0.00002 -0.00017 0.00023 0.00001 -0.00003
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00285 -0.00041 0.00264 0.00002 -0.00056
|
|
65 5PZ -0.00073 -0.00320 -0.00075 -0.00041 0.00067
|
|
66 6D 0 0.00010 -0.00030 0.00027 0.00007 0.00018
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00062 -0.00007 0.00012 -0.00008 -0.00005
|
|
69 6D+2 0.00020 0.00036 -0.00068 -0.00008 -0.00021
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.99734 0.00000 -0.00030 0.00001 0.00000
|
|
72 2S 0.01739 0.00000 0.00101 -0.00001 0.00000
|
|
73 3S -0.01040 0.00000 -0.00511 -0.00008 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00025 0.00000 0.00000 0.00002
|
|
76 4PZ -0.00217 0.00000 -0.00006 0.00001 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 -0.00245 0.00000 0.00000 -0.00009
|
|
79 5PZ 0.00325 0.00000 0.00220 0.00018 0.00000
|
|
80 6D 0 0.00001 0.00000 -0.00010 -0.00002 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00016 0.00000 0.00000 -0.00004
|
|
83 6D+2 -0.00035 0.00000 0.00054 -0.00001 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.00008 0.00000 -0.00006 -0.00054 0.00000
|
|
86 2S 0.00055 0.00000 0.00080 0.00086 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00003
|
|
89 3PZ -0.00010 0.00000 -0.00012 -0.00058 0.00000
|
|
90 8 H 1S -0.00009 0.00004 -0.00005 0.00015 -0.00036
|
|
91 2S -0.00078 0.00020 -0.00071 0.00036 0.00051
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.00012 -0.00012 -0.00016 -0.00012 0.00034
|
|
94 3PZ -0.00002 -0.00002 0.00009 0.00007 -0.00020
|
|
95 9 H 1S -0.00009 -0.00004 -0.00005 0.00015 0.00036
|
|
96 2S -0.00078 -0.00020 -0.00071 0.00036 -0.00051
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00012 -0.00012 0.00016 0.00012 0.00034
|
|
99 3PZ -0.00002 0.00002 0.00009 0.00007 0.00020
|
|
100 10 H 1S -0.00013 -0.00035 -0.00014 -0.00005 0.00012
|
|
101 2S 0.00063 0.00028 0.00154 0.00014 0.00023
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00023 0.00036 0.00039 0.00003 -0.00008
|
|
104 3PZ -0.00005 0.00002 0.00018 0.00001 -0.00007
|
|
105 11 H 1S -0.00013 0.00035 -0.00014 -0.00005 -0.00012
|
|
106 2S 0.00063 -0.00028 0.00154 0.00014 -0.00023
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY -0.00023 0.00036 -0.00039 -0.00003 -0.00008
|
|
109 3PZ -0.00005 -0.00002 0.00018 0.00001 0.00007
|
|
6 7 8 9 10
|
|
(A1)--O (A1)--O (A1)--O (B2)--O (A1)--O
|
|
Eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
|
|
1 1 C 1S -0.04845 -0.03715 -0.14110 0.00000 -0.11024
|
|
2 2S -0.00140 0.07955 0.27783 0.00000 0.22489
|
|
3 3S 0.00489 -0.01271 0.16525 0.00000 0.18839
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.11303 0.00000
|
|
6 4PZ -0.00005 0.03679 0.06821 0.00000 -0.06278
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.03615 0.00000
|
|
9 5PZ 0.00235 -0.02248 0.02424 0.00000 0.01596
|
|
10 6D 0 -0.00032 0.00013 -0.00168 0.00000 -0.00154
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.01889 0.00000
|
|
13 6D+2 0.00043 -0.00376 -0.01570 0.00000 -0.00697
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.70424 -0.04690 -0.10123 -0.10483 0.04409
|
|
16 2S 0.01306 0.09115 0.19749 0.20482 -0.08807
|
|
17 3S -0.00835 0.08333 0.12719 0.11515 -0.09633
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00001 -0.03104 -0.07598 0.00228 -0.10896
|
|
20 4PZ -0.00004 0.03635 -0.03223 0.06543 -0.16204
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00174 -0.03231 -0.02312 -0.00829 -0.01782
|
|
23 5PZ -0.00127 0.01530 -0.00642 0.01936 -0.06192
|
|
24 6D 0 0.00010 0.00783 -0.00117 0.01494 -0.01353
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00010 -0.00152 0.01364 0.00161 0.00705
|
|
27 6D+2 -0.00050 -0.00249 -0.01120 -0.00054 -0.00560
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.70424 -0.04690 -0.10123 0.10483 0.04409
|
|
30 2S 0.01306 0.09115 0.19749 -0.20482 -0.08807
|
|
31 3S -0.00835 0.08333 0.12719 -0.11515 -0.09633
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00001 0.03104 0.07598 0.00228 0.10896
|
|
34 4PZ -0.00004 0.03635 -0.03223 -0.06543 -0.16204
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.00174 0.03231 0.02312 -0.00829 0.01782
|
|
37 5PZ -0.00127 0.01530 -0.00642 -0.01936 -0.06192
|
|
38 6D 0 0.00010 0.00783 -0.00117 -0.01494 -0.01353
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00010 0.00152 -0.01364 0.00161 -0.00705
|
|
41 6D+2 -0.00050 -0.00249 -0.01120 0.00054 -0.00560
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.01297 -0.09443 0.00456 -0.11211 0.06726
|
|
44 2S -0.00049 0.18842 -0.00626 0.22576 -0.14137
|
|
45 3S 0.00329 0.05387 -0.00746 0.14294 -0.08550
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.00004 -0.10229 0.05502 0.00063 -0.12094
|
|
48 4PZ 0.00007 0.02099 -0.10389 -0.05302 0.12647
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00087 0.00613 0.01918 -0.01008 -0.03099
|
|
51 5PZ -0.00154 0.00353 -0.01315 -0.04058 0.02451
|
|
52 6D 0 -0.00014 -0.00278 0.01342 0.01463 -0.01285
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00004 -0.01561 0.01295 -0.00596 -0.00601
|
|
55 6D+2 0.00011 -0.01438 0.00911 -0.00253 -0.00511
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.01297 -0.09443 0.00456 0.11211 0.06726
|
|
58 2S -0.00049 0.18842 -0.00626 -0.22576 -0.14137
|
|
59 3S 0.00329 0.05387 -0.00746 -0.14294 -0.08550
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00004 0.10229 -0.05502 0.00063 0.12094
|
|
62 4PZ 0.00007 0.02099 -0.10389 0.05302 0.12647
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00087 -0.00613 -0.01918 -0.01008 0.03099
|
|
65 5PZ -0.00154 0.00353 -0.01315 0.04058 0.02451
|
|
66 6D 0 -0.00014 -0.00278 0.01342 -0.01463 -0.01285
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00004 0.01561 -0.01295 -0.00596 0.00601
|
|
69 6D+2 0.00011 -0.01438 0.00911 0.00253 -0.00511
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00003 -0.15583 0.08673 0.00000 -0.06966
|
|
72 2S 0.00016 0.31309 -0.18123 0.00000 0.15401
|
|
73 3S -0.00132 0.30640 -0.16052 0.00000 0.15588
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.13779 0.00000
|
|
76 4PZ -0.00002 -0.10551 0.02282 0.00000 0.00875
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.06329 0.00000
|
|
79 5PZ 0.00067 -0.04775 0.00497 0.00000 0.01399
|
|
80 6D 0 0.00005 0.00350 0.00205 0.00000 -0.00257
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 -0.01837 0.00000
|
|
83 6D+2 -0.00004 -0.01317 0.00625 0.00000 -0.00203
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00028 0.01464 0.09654 0.00000 0.17117
|
|
86 2S 0.00062 -0.00815 0.00833 0.00000 0.03527
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00307 0.00000
|
|
89 3PZ 0.00023 0.00358 0.01540 0.00000 0.01996
|
|
90 8 H 1S -0.00044 0.01971 0.06693 0.08735 -0.06455
|
|
91 2S 0.00039 0.00807 0.00464 0.00982 -0.01463
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00036 -0.00216 -0.01081 -0.01068 0.00523
|
|
94 3PZ -0.00020 0.00242 0.00310 0.00769 -0.00658
|
|
95 9 H 1S -0.00044 0.01971 0.06693 -0.08735 -0.06455
|
|
96 2S 0.00039 0.00807 0.00464 -0.00982 -0.01463
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY -0.00036 0.00216 0.01081 -0.01068 -0.00523
|
|
99 3PZ -0.00020 0.00242 0.00310 -0.00769 -0.00658
|
|
100 10 H 1S 0.00008 0.04250 -0.00905 0.09459 -0.09962
|
|
101 2S 0.00042 -0.00370 -0.00496 0.01654 -0.01177
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY -0.00007 -0.00905 0.00301 -0.01061 0.00795
|
|
104 3PZ -0.00002 -0.00246 -0.00220 -0.00847 0.00959
|
|
105 11 H 1S 0.00008 0.04250 -0.00905 -0.09459 -0.09962
|
|
106 2S 0.00042 -0.00370 -0.00496 -0.01654 -0.01177
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00007 0.00905 -0.00301 -0.01061 -0.00795
|
|
109 3PZ -0.00002 -0.00246 -0.00220 0.00847 0.00959
|
|
11 12 13 14 15
|
|
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
|
|
1 1 C 1S 0.00000 0.02294 0.00000 0.05358 0.00000
|
|
2 2S 0.00000 -0.04018 0.00000 -0.11283 0.00000
|
|
3 3S 0.00000 -0.07568 0.00000 -0.12983 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.19535 0.00000 0.26960 0.00000 -0.08733
|
|
6 4PZ 0.00000 0.22973 0.00000 0.00273 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.06932 0.00000 0.08076 0.00000 0.00155
|
|
9 5PZ 0.00000 0.06152 0.00000 -0.02018 0.00000
|
|
10 6D 0 0.00000 0.00270 0.00000 -0.02024 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.01642 0.00000 0.00972 0.00000 -0.02076
|
|
13 6D+2 0.00000 0.00030 0.00000 -0.01225 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.08863 -0.00489 -0.00800 -0.05071 0.01600
|
|
16 2S -0.17789 0.01496 0.01664 0.10126 -0.03827
|
|
17 3S -0.16268 0.02129 0.00668 0.12148 -0.05342
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00070 -0.14793 -0.10599 0.19236 0.20201
|
|
20 4PZ 0.08844 0.09232 -0.24398 -0.09715 -0.16390
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.01532 -0.06155 -0.04277 0.05368 0.08848
|
|
23 5PZ -0.00339 0.04210 -0.09484 -0.03413 -0.04905
|
|
24 6D 0 0.00046 -0.00276 -0.00935 -0.00871 -0.01123
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00671 -0.00580 0.00393 -0.02065 -0.00036
|
|
27 6D+2 0.00507 -0.00355 -0.00508 -0.00285 -0.00595
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.08863 -0.00489 0.00800 -0.05071 -0.01600
|
|
30 2S 0.17789 0.01496 -0.01664 0.10126 0.03827
|
|
31 3S 0.16268 0.02129 -0.00668 0.12148 0.05342
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00070 0.14793 -0.10599 -0.19236 0.20201
|
|
34 4PZ -0.08844 0.09232 0.24398 -0.09715 0.16390
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.01532 0.06155 -0.04277 -0.05368 0.08848
|
|
37 5PZ 0.00339 0.04210 0.09484 -0.03413 0.04905
|
|
38 6D 0 -0.00046 -0.00276 0.00935 -0.00871 0.01123
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00671 0.00580 0.00393 0.02065 -0.00036
|
|
41 6D+2 -0.00507 -0.00355 0.00508 -0.00285 0.00595
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.07735 0.01975 0.01266 0.04901 0.01590
|
|
44 2S 0.16251 -0.03574 -0.02534 -0.10744 -0.04236
|
|
45 3S 0.14190 -0.06970 -0.01955 -0.09543 -0.04478
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.03502 -0.15965 -0.17230 -0.12763 0.18955
|
|
48 4PZ 0.14475 -0.13517 0.21986 -0.03125 0.17853
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.02244 -0.04615 -0.04635 -0.04539 0.08440
|
|
51 5PZ -0.00095 -0.03017 0.04979 -0.01040 0.05790
|
|
52 6D 0 -0.00397 0.00011 -0.00505 0.00099 -0.01240
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.01064 0.00427 -0.01231 -0.02476 0.00407
|
|
55 6D+2 -0.00808 -0.00410 -0.00560 -0.00251 -0.00548
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.07735 0.01975 -0.01266 0.04901 -0.01590
|
|
58 2S -0.16251 -0.03574 0.02534 -0.10744 0.04236
|
|
59 3S -0.14190 -0.06970 0.01955 -0.09543 0.04478
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.03502 0.15965 -0.17230 0.12763 0.18955
|
|
62 4PZ -0.14475 -0.13517 -0.21986 -0.03125 -0.17853
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.02244 0.04615 -0.04635 0.04539 0.08440
|
|
65 5PZ 0.00095 -0.03017 -0.04979 -0.01040 -0.05790
|
|
66 6D 0 0.00397 0.00011 0.00505 0.00099 0.01240
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.01064 -0.00427 -0.01231 0.02476 0.00407
|
|
69 6D+2 0.00808 -0.00410 0.00560 -0.00251 0.00548
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.01652 0.00000 -0.04713 0.00000
|
|
72 2S 0.00000 -0.03783 0.00000 0.10286 0.00000
|
|
73 3S 0.00000 -0.05670 0.00000 0.12571 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.24700 0.00000 0.28537 0.00000 -0.07483
|
|
76 4PZ 0.00000 -0.14002 0.00000 -0.00712 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.10770 0.00000 0.13544 0.00000 -0.02102
|
|
79 5PZ 0.00000 -0.08016 0.00000 0.00977 0.00000
|
|
80 6D 0 0.00000 0.01473 0.00000 0.00593 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.01996 0.00000 -0.01818 0.00000 0.01556
|
|
83 6D+2 0.00000 0.00450 0.00000 0.00645 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.20034 0.00000 -0.08430 0.00000
|
|
86 2S 0.00000 -0.05212 0.00000 -0.03775 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.00360 0.00000 0.00510 0.00000 -0.00519
|
|
89 3PZ 0.00000 -0.01736 0.00000 -0.00584 0.00000
|
|
90 8 H 1S -0.13031 -0.11909 0.02893 0.24925 0.19735
|
|
91 2S -0.02798 -0.02244 0.00918 0.08434 0.07048
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.01466 0.00904 -0.00412 -0.01635 -0.01267
|
|
94 3PZ -0.00547 -0.00496 -0.00294 0.00959 0.00366
|
|
95 9 H 1S 0.13031 -0.11909 -0.02893 0.24925 -0.19735
|
|
96 2S 0.02798 -0.02244 -0.00918 0.08434 -0.07048
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.01466 -0.00904 -0.00412 0.01635 -0.01267
|
|
99 3PZ 0.00547 -0.00496 0.00294 0.00959 -0.00366
|
|
100 10 H 1S 0.12063 -0.17421 -0.04177 -0.17261 0.19011
|
|
101 2S 0.02994 -0.04366 -0.00861 -0.05095 0.06247
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY -0.01240 0.01347 0.00092 0.00954 -0.01171
|
|
104 3PZ -0.00552 0.00885 0.00610 0.00946 -0.00515
|
|
105 11 H 1S -0.12063 -0.17421 0.04177 -0.17261 -0.19011
|
|
106 2S -0.02994 -0.04366 0.00861 -0.05095 -0.06247
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY -0.01240 -0.01347 0.00092 -0.00954 -0.01171
|
|
109 3PZ 0.00552 0.00885 -0.00610 0.00946 0.00515
|
|
16 17 18 19 20
|
|
(A1)--O (B1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
|
|
1 1 C 1S -0.00733 0.00000 0.00000 0.00352 0.00000
|
|
2 2S 0.02308 0.00000 0.00000 -0.01293 0.00000
|
|
3 3S 0.03373 0.00000 0.00000 0.07444 0.00000
|
|
4 4PX 0.00000 0.17409 0.00000 0.00000 0.32866
|
|
5 4PY 0.00000 0.00000 0.28255 0.00000 0.00000
|
|
6 4PZ 0.35940 0.00000 0.00000 -0.07788 0.00000
|
|
7 5PX 0.00000 0.09913 0.00000 0.00000 0.24058
|
|
8 5PY 0.00000 0.00000 0.11088 0.00000 0.00000
|
|
9 5PZ 0.14112 0.00000 0.00000 -0.03018 0.00000
|
|
10 6D 0 -0.02676 0.00000 0.00000 0.01590 0.00000
|
|
11 6D+1 0.00000 0.01477 0.00000 0.00000 0.01617
|
|
12 6D-1 0.00000 0.00000 0.02101 0.00000 0.00000
|
|
13 6D+2 -0.01694 0.00000 0.00000 0.00827 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.02064 0.00000 0.00134 -0.01790 0.00000
|
|
16 2S 0.04207 0.00000 0.00265 0.04055 0.00000
|
|
17 3S 0.05406 0.00000 -0.01777 0.06305 0.00000
|
|
18 4PX 0.00000 0.18627 0.00000 0.00000 0.19878
|
|
19 4PY -0.09524 0.00000 -0.23919 -0.00891 0.00000
|
|
20 4PZ -0.14746 0.00000 -0.05158 0.18385 0.00000
|
|
21 5PX 0.00000 0.10743 0.00000 0.00000 0.15711
|
|
22 5PY -0.02269 0.00000 -0.09707 0.04970 0.00000
|
|
23 5PZ -0.03530 0.00000 -0.02379 0.11607 0.00000
|
|
24 6D 0 -0.02336 0.00000 0.00572 0.01088 0.00000
|
|
25 6D+1 0.00000 0.00926 0.00000 0.00000 -0.01466
|
|
26 6D-1 0.00196 0.00000 0.02956 0.00280 0.00000
|
|
27 6D+2 -0.01337 0.00000 0.00294 0.00724 0.00000
|
|
28 6D-2 0.00000 -0.01171 0.00000 0.00000 -0.01980
|
|
29 3 C 1S -0.02064 0.00000 -0.00134 -0.01790 0.00000
|
|
30 2S 0.04207 0.00000 -0.00265 0.04055 0.00000
|
|
31 3S 0.05406 0.00000 0.01777 0.06305 0.00000
|
|
32 4PX 0.00000 0.18627 0.00000 0.00000 0.19878
|
|
33 4PY 0.09524 0.00000 -0.23919 0.00891 0.00000
|
|
34 4PZ -0.14746 0.00000 0.05158 0.18385 0.00000
|
|
35 5PX 0.00000 0.10743 0.00000 0.00000 0.15711
|
|
36 5PY 0.02269 0.00000 -0.09707 -0.04970 0.00000
|
|
37 5PZ -0.03530 0.00000 0.02379 0.11607 0.00000
|
|
38 6D 0 -0.02336 0.00000 -0.00572 0.01088 0.00000
|
|
39 6D+1 0.00000 0.00926 0.00000 0.00000 -0.01466
|
|
40 6D-1 -0.00196 0.00000 0.02956 -0.00280 0.00000
|
|
41 6D+2 -0.01337 0.00000 -0.00294 0.00724 0.00000
|
|
42 6D-2 0.00000 0.01171 0.00000 0.00000 0.01980
|
|
43 4 C 1S 0.02518 0.00000 -0.00280 0.01851 0.00000
|
|
44 2S -0.05815 0.00000 -0.00208 -0.04689 0.00000
|
|
45 3S -0.05488 0.00000 0.00957 -0.01925 0.00000
|
|
46 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019
|
|
47 4PY 0.10197 0.00000 0.21406 0.06063 0.00000
|
|
48 4PZ 0.13643 0.00000 0.02794 -0.19257 0.00000
|
|
49 5PX 0.00000 0.13321 0.00000 0.00000 -0.09975
|
|
50 5PY 0.02338 0.00000 0.08955 -0.06279 0.00000
|
|
51 5PZ 0.07138 0.00000 0.00632 -0.02571 0.00000
|
|
52 6D 0 0.00673 0.00000 -0.00566 0.03035 0.00000
|
|
53 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362
|
|
54 6D-1 0.00193 0.00000 0.03516 -0.01555 0.00000
|
|
55 6D+2 0.00633 0.00000 -0.00055 0.01950 0.00000
|
|
56 6D-2 0.00000 -0.02114 0.00000 0.00000 0.02238
|
|
57 5 C 1S 0.02518 0.00000 0.00280 0.01851 0.00000
|
|
58 2S -0.05815 0.00000 0.00208 -0.04689 0.00000
|
|
59 3S -0.05488 0.00000 -0.00957 -0.01925 0.00000
|
|
60 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019
|
|
61 4PY -0.10197 0.00000 0.21406 -0.06063 0.00000
|
|
62 4PZ 0.13643 0.00000 -0.02794 -0.19257 0.00000
|
|
63 5PX 0.00000 0.13321 0.00000 0.00000 -0.09975
|
|
64 5PY -0.02338 0.00000 0.08955 0.06279 0.00000
|
|
65 5PZ 0.07138 0.00000 -0.00632 -0.02571 0.00000
|
|
66 6D 0 0.00673 0.00000 0.00566 0.03035 0.00000
|
|
67 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362
|
|
68 6D-1 -0.00193 0.00000 0.03516 0.01555 0.00000
|
|
69 6D+2 0.00633 0.00000 0.00055 0.01950 0.00000
|
|
70 6D-2 0.00000 0.02114 0.00000 0.00000 -0.02238
|
|
71 6 N 1S -0.03105 0.00000 0.00000 -0.06124 0.00000
|
|
72 2S 0.07525 0.00000 0.00000 0.14697 0.00000
|
|
73 3S 0.09592 0.00000 0.00000 0.17567 0.00000
|
|
74 4PX 0.00000 0.28533 0.00000 0.00000 -0.31920
|
|
75 4PY 0.00000 0.00000 -0.21123 0.00000 0.00000
|
|
76 4PZ 0.23213 0.00000 0.00000 0.47398 0.00000
|
|
77 5PX 0.00000 0.19011 0.00000 0.00000 -0.25333
|
|
78 5PY 0.00000 0.00000 -0.09748 0.00000 0.00000
|
|
79 5PZ 0.15130 0.00000 0.00000 0.39855 0.00000
|
|
80 6D 0 -0.01657 0.00000 0.00000 -0.01193 0.00000
|
|
81 6D+1 0.00000 -0.02308 0.00000 0.00000 0.01900
|
|
82 6D-1 0.00000 0.00000 0.01855 0.00000 0.00000
|
|
83 6D+2 -0.00174 0.00000 0.00000 0.01285 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.31411 0.00000 0.00000 0.08731 0.00000
|
|
86 2S -0.12662 0.00000 0.00000 0.05939 0.00000
|
|
87 3PX 0.00000 0.00594 0.00000 0.00000 0.01215
|
|
88 3PY 0.00000 0.00000 0.00882 0.00000 0.00000
|
|
89 3PZ -0.01840 0.00000 0.00000 0.00304 0.00000
|
|
90 8 H 1S 0.01981 0.00000 -0.18823 -0.07944 0.00000
|
|
91 2S 0.01056 0.00000 -0.09231 -0.06391 0.00000
|
|
92 3PX 0.00000 0.00619 0.00000 0.00000 0.00733
|
|
93 3PY -0.00358 0.00000 0.00622 0.00416 0.00000
|
|
94 3PZ -0.00580 0.00000 -0.00859 0.00250 0.00000
|
|
95 9 H 1S 0.01981 0.00000 0.18823 -0.07944 0.00000
|
|
96 2S 0.01056 0.00000 0.09231 -0.06391 0.00000
|
|
97 3PX 0.00000 0.00619 0.00000 0.00000 0.00733
|
|
98 3PY 0.00358 0.00000 0.00622 -0.00416 0.00000
|
|
99 3PZ -0.00580 0.00000 0.00859 0.00250 0.00000
|
|
100 10 H 1S 0.09546 0.00000 0.19557 -0.11678 0.00000
|
|
101 2S 0.03831 0.00000 0.08991 -0.04344 0.00000
|
|
102 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
|
|
103 3PY -0.00510 0.00000 -0.00706 0.00800 0.00000
|
|
104 3PZ -0.00424 0.00000 -0.00813 -0.00439 0.00000
|
|
105 11 H 1S 0.09546 0.00000 -0.19557 -0.11678 0.00000
|
|
106 2S 0.03831 0.00000 -0.08991 -0.04344 0.00000
|
|
107 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
|
|
108 3PY 0.00510 0.00000 -0.00706 -0.00800 0.00000
|
|
109 3PZ -0.00424 0.00000 0.00813 -0.00439 0.00000
|
|
21 22 23 24 25
|
|
(A2)--O (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- -0.34533 0.11721 0.13162 0.18316 0.21462
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04556 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03696 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.94266 0.00000
|
|
4 4PX 0.00000 0.33369 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00246
|
|
6 4PZ 0.00000 0.00000 0.00000 0.14611 0.00000
|
|
7 5PX 0.00000 0.62039 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.21262
|
|
9 5PZ 0.00000 0.00000 0.00000 0.44940 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00089 0.00000
|
|
11 6D+1 0.00000 -0.01119 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234
|
|
13 6D+2 0.00000 0.00000 0.00000 0.01058 0.00000
|
|
14 6D-2 0.03181 0.00000 -0.03953 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.03659 0.03556
|
|
16 2S 0.00000 0.00000 0.00000 -0.03407 -0.02584
|
|
17 3S 0.00000 0.00000 0.00000 -0.63167 -0.99327
|
|
18 4PX 0.28636 -0.14768 -0.26477 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 -0.10201 -0.13141
|
|
20 4PZ 0.00000 0.00000 0.00000 0.06698 0.06344
|
|
21 5PX 0.23545 -0.30136 -0.49946 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 -0.39139 -0.57221
|
|
23 5PZ 0.00000 0.00000 0.00000 0.19507 0.38908
|
|
24 6D 0 0.00000 0.00000 0.00000 -0.00468 0.00235
|
|
25 6D+1 0.01899 -0.03068 0.02351 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.00412 0.00623
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00266 0.01042
|
|
28 6D-2 -0.00312 -0.02110 0.00133 0.00000 0.00000
|
|
29 3 C 1S 0.00000 0.00000 0.00000 0.03659 -0.03556
|
|
30 2S 0.00000 0.00000 0.00000 -0.03407 0.02584
|
|
31 3S 0.00000 0.00000 0.00000 -0.63167 0.99327
|
|
32 4PX -0.28636 -0.14768 0.26477 0.00000 0.00000
|
|
33 4PY 0.00000 0.00000 0.00000 0.10201 -0.13141
|
|
34 4PZ 0.00000 0.00000 0.00000 0.06698 -0.06344
|
|
35 5PX -0.23545 -0.30136 0.49946 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.39139 -0.57221
|
|
37 5PZ 0.00000 0.00000 0.00000 0.19507 -0.38908
|
|
38 6D 0 0.00000 0.00000 0.00000 -0.00468 -0.00235
|
|
39 6D+1 -0.01899 -0.03068 -0.02351 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00412 0.00623
|
|
41 6D+2 0.00000 0.00000 0.00000 0.00266 -0.01042
|
|
42 6D-2 -0.00312 0.02110 0.00133 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.00000 0.00000 0.02980 0.02079
|
|
44 2S 0.00000 0.00000 0.00000 -0.03086 -0.01310
|
|
45 3S 0.00000 0.00000 0.00000 -0.48846 -0.71765
|
|
46 4PX 0.27816 -0.17501 0.29192 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 0.00000 -0.05628 -0.11465
|
|
48 4PZ 0.00000 0.00000 0.00000 -0.03423 -0.06642
|
|
49 5PX 0.21337 -0.23287 0.51332 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 0.00000 -0.11036 -0.36522
|
|
51 5PZ 0.00000 0.00000 0.00000 -0.07958 -0.35063
|
|
52 6D 0 0.00000 0.00000 0.00000 -0.00407 -0.00145
|
|
53 6D+1 -0.01866 0.02694 0.02271 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00701 -0.00222
|
|
55 6D+2 0.00000 0.00000 0.00000 0.00519 0.00876
|
|
56 6D-2 -0.00255 -0.02505 -0.00374 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00000 0.00000 0.02980 -0.02079
|
|
58 2S 0.00000 0.00000 0.00000 -0.03086 0.01310
|
|
59 3S 0.00000 0.00000 0.00000 -0.48846 0.71765
|
|
60 4PX -0.27816 -0.17501 -0.29192 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.00000 0.05628 -0.11465
|
|
62 4PZ 0.00000 0.00000 0.00000 -0.03423 0.06642
|
|
63 5PX -0.21337 -0.23287 -0.51332 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.00000 0.11036 -0.36522
|
|
65 5PZ 0.00000 0.00000 0.00000 -0.07958 0.35063
|
|
66 6D 0 0.00000 0.00000 0.00000 -0.00407 0.00145
|
|
67 6D+1 0.01866 0.02694 -0.02271 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 -0.00701 -0.00222
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00519 -0.00876
|
|
70 6D-2 -0.00255 0.02505 -0.00374 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.00000 0.00525 0.00000
|
|
72 2S 0.00000 0.00000 0.00000 -0.01938 0.00000
|
|
73 3S 0.00000 0.00000 0.00000 0.03713 0.00000
|
|
74 4PX 0.00000 0.31035 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01252
|
|
76 4PZ 0.00000 0.00000 0.00000 0.03870 0.00000
|
|
77 5PX 0.00000 0.43904 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 0.11017
|
|
79 5PZ 0.00000 0.00000 0.00000 0.07115 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00439 0.00000
|
|
81 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00583
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00446 0.00000
|
|
84 6D-2 0.02195 0.00000 0.03030 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.03366 0.00000
|
|
86 2S 0.00000 0.00000 0.00000 1.17045 0.00000
|
|
87 3PX 0.00000 0.01750 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00188
|
|
89 3PZ 0.00000 0.00000 0.00000 0.01468 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.02680 0.00487
|
|
91 2S 0.00000 0.00000 0.00000 0.97324 1.31424
|
|
92 3PX 0.01072 -0.00688 -0.01450 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 -0.00920 -0.01871
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00585 0.00807
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.02680 -0.00487
|
|
96 2S 0.00000 0.00000 0.00000 0.97324 -1.31424
|
|
97 3PX -0.01072 -0.00688 0.01450 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00920 -0.01871
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00585 -0.00807
|
|
100 10 H 1S 0.00000 0.00000 0.00000 0.01584 0.00544
|
|
101 2S 0.00000 0.00000 0.00000 0.53022 0.98725
|
|
102 3PX 0.00984 -0.01080 0.01498 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 -0.00513 -0.01400
|
|
104 3PZ 0.00000 0.00000 0.00000 -0.00291 -0.00728
|
|
105 11 H 1S 0.00000 0.00000 0.00000 0.01584 -0.00544
|
|
106 2S 0.00000 0.00000 0.00000 0.53022 -0.98725
|
|
107 3PX -0.00984 -0.01080 -0.01498 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00513 -0.01400
|
|
109 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00728
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.22924 0.25352 0.26092 0.34171 0.38308
|
|
1 1 C 1S 0.04743 0.00000 -0.04651 0.00000 -0.06330
|
|
2 2S -0.05281 0.00000 0.12524 0.00000 0.06148
|
|
3 3S -1.16659 0.00000 -0.42944 0.00000 1.93293
|
|
4 4PX 0.00000 0.00000 0.00000 -0.22263 0.00000
|
|
5 4PY 0.00000 -0.03551 0.00000 0.00000 0.00000
|
|
6 4PZ 0.14115 0.00000 -0.06083 0.00000 0.15086
|
|
7 5PX 0.00000 0.00000 0.00000 -0.72208 0.00000
|
|
8 5PY 0.00000 -0.13056 0.00000 0.00000 0.00000
|
|
9 5PZ 0.98170 0.00000 -1.58196 0.00000 1.45880
|
|
10 6D 0 -0.01927 0.00000 0.00468 0.00000 0.00009
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01531 0.00000
|
|
12 6D-1 0.00000 0.01385 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00313 0.00000 0.02076 0.00000 -0.03011
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00900 -0.04375 0.03831 0.00000 0.01893
|
|
16 2S 0.01608 0.06581 -0.10987 0.00000 0.04436
|
|
17 3S -0.02739 0.69373 0.30053 0.00000 -1.39731
|
|
18 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
|
|
19 4PY -0.01190 0.05952 -0.06491 0.00000 0.03734
|
|
20 4PZ -0.02305 -0.02104 0.05162 0.00000 0.01882
|
|
21 5PX 0.00000 0.00000 0.00000 0.72853 0.00000
|
|
22 5PY -0.03984 0.81289 -1.35015 0.00000 0.82599
|
|
23 5PZ -0.30583 -0.23021 0.76824 0.00000 0.17894
|
|
24 6D 0 0.00209 -0.01092 0.01122 0.00000 -0.01491
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000
|
|
26 6D-1 -0.00143 -0.00860 0.01731 0.00000 0.01540
|
|
27 6D+2 0.00193 -0.00717 -0.01391 0.00000 0.00310
|
|
28 6D-2 0.00000 0.00000 0.00000 0.01502 0.00000
|
|
29 3 C 1S -0.00900 0.04375 0.03831 0.00000 0.01893
|
|
30 2S 0.01608 -0.06581 -0.10987 0.00000 0.04436
|
|
31 3S -0.02739 -0.69373 0.30053 0.00000 -1.39731
|
|
32 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
|
|
33 4PY 0.01190 0.05952 0.06491 0.00000 -0.03734
|
|
34 4PZ -0.02305 0.02104 0.05162 0.00000 0.01882
|
|
35 5PX 0.00000 0.00000 0.00000 0.72853 0.00000
|
|
36 5PY 0.03984 0.81289 1.35015 0.00000 -0.82599
|
|
37 5PZ -0.30583 0.23021 0.76824 0.00000 0.17894
|
|
38 6D 0 0.00209 0.01092 0.01122 0.00000 -0.01491
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000
|
|
40 6D-1 0.00143 -0.00860 -0.01731 0.00000 -0.01540
|
|
41 6D+2 0.00193 0.00717 -0.01391 0.00000 0.00310
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01502 0.00000
|
|
43 4 C 1S -0.04720 0.04671 -0.02960 0.00000 0.03991
|
|
44 2S 0.04506 -0.07816 0.05587 0.00000 -0.02968
|
|
45 3S 1.02737 -0.70703 -0.25924 0.00000 -0.71033
|
|
46 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
|
|
47 4PY 0.08702 -0.10430 0.06532 0.00000 0.08526
|
|
48 4PZ 0.09046 -0.02797 0.02509 0.00000 -0.00233
|
|
49 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
|
|
50 5PY 0.53302 -0.98598 0.77524 0.00000 0.84928
|
|
51 5PZ 0.30571 -0.32486 0.49202 0.00000 -0.69118
|
|
52 6D 0 0.00651 0.01127 -0.01116 0.00000 0.00828
|
|
53 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
|
|
54 6D-1 0.01369 -0.01498 0.00933 0.00000 -0.00237
|
|
55 6D+2 -0.00416 0.00426 0.00827 0.00000 -0.00241
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.01863 0.00000
|
|
57 5 C 1S -0.04720 -0.04671 -0.02960 0.00000 0.03991
|
|
58 2S 0.04506 0.07816 0.05587 0.00000 -0.02968
|
|
59 3S 1.02737 0.70703 -0.25924 0.00000 -0.71033
|
|
60 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
|
|
61 4PY -0.08702 -0.10430 -0.06532 0.00000 -0.08526
|
|
62 4PZ 0.09046 0.02797 0.02509 0.00000 -0.00233
|
|
63 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
|
|
64 5PY -0.53302 -0.98598 -0.77524 0.00000 -0.84928
|
|
65 5PZ 0.30571 0.32486 0.49202 0.00000 -0.69118
|
|
66 6D 0 0.00651 -0.01127 -0.01116 0.00000 0.00828
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
|
|
68 6D-1 -0.01369 -0.01498 -0.00933 0.00000 0.00237
|
|
69 6D+2 -0.00416 -0.00426 0.00827 0.00000 -0.00241
|
|
70 6D-2 0.00000 0.00000 0.00000 0.01863 0.00000
|
|
71 6 N 1S 0.00949 0.00000 -0.01203 0.00000 -0.11480
|
|
72 2S -0.03035 0.00000 -0.05269 0.00000 0.09968
|
|
73 3S 0.02868 0.00000 0.68887 0.00000 2.24451
|
|
74 4PX 0.00000 0.00000 0.00000 0.28289 0.00000
|
|
75 4PY 0.00000 0.04436 0.00000 0.00000 0.00000
|
|
76 4PZ 0.03211 0.00000 0.04332 0.00000 -0.09490
|
|
77 5PX 0.00000 0.00000 0.00000 0.56952 0.00000
|
|
78 5PY 0.00000 -0.02835 0.00000 0.00000 0.00000
|
|
79 5PZ -0.07495 0.00000 -0.24537 0.00000 -0.58017
|
|
80 6D 0 -0.00822 0.00000 -0.00324 0.00000 0.00372
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.00145 0.00000
|
|
82 6D-1 0.00000 0.00826 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00856 0.00000 -0.01127 0.00000 -0.02288
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.00750 0.00000 -0.03332 0.00000 -0.00818
|
|
86 2S 1.65138 0.00000 -1.65093 0.00000 0.92177
|
|
87 3PX 0.00000 0.00000 0.00000 -0.01933 0.00000
|
|
88 3PY 0.00000 -0.00915 0.00000 0.00000 0.00000
|
|
89 3PZ 0.02455 0.00000 -0.00561 0.00000 0.00039
|
|
90 8 H 1S -0.00164 -0.00023 0.02691 0.00000 -0.05017
|
|
91 2S -0.13071 -1.24011 1.68567 0.00000 -0.30017
|
|
92 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
|
|
93 3PY -0.00128 0.01436 -0.00666 0.00000 0.00068
|
|
94 3PZ -0.00192 -0.00499 0.00650 0.00000 0.02107
|
|
95 9 H 1S -0.00164 0.00023 0.02691 0.00000 -0.05017
|
|
96 2S -0.13071 1.24011 1.68567 0.00000 -0.30017
|
|
97 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
|
|
98 3PY 0.00128 0.01436 0.00666 0.00000 -0.00068
|
|
99 3PZ -0.00192 0.00499 0.00650 0.00000 0.02107
|
|
100 10 H 1S -0.00586 0.01008 -0.02849 0.00000 0.01784
|
|
101 2S -1.27169 1.53259 -1.02023 0.00000 -0.07197
|
|
102 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
|
|
103 3PY 0.01301 -0.01553 0.00421 0.00000 0.00724
|
|
104 3PZ 0.01427 -0.01016 -0.00291 0.00000 -0.01279
|
|
105 11 H 1S -0.00586 -0.01008 -0.02849 0.00000 0.01784
|
|
106 2S -1.27169 -1.53259 -1.02023 0.00000 -0.07197
|
|
107 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
|
|
108 3PY -0.01301 -0.01553 -0.00421 0.00000 -0.00724
|
|
109 3PZ 0.01427 0.01016 -0.00291 0.00000 -0.01279
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (B2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.43561 0.46716 0.47308 0.55242 0.57645
|
|
1 1 C 1S 0.00000 -0.06346 0.00000 0.00000 -0.07803
|
|
2 2S 0.00000 0.02242 0.00000 0.00000 -0.11479
|
|
3 3S 0.00000 3.46490 0.00000 0.00000 4.22088
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.08992 0.00000 -0.24860 -0.01687 0.00000
|
|
6 4PZ 0.00000 0.12225 0.00000 0.00000 -0.02735
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -2.05135 0.00000 -0.84579 3.50370 0.00000
|
|
9 5PZ 0.00000 1.18989 0.00000 0.00000 2.66859
|
|
10 6D 0 0.00000 0.06839 0.00000 0.00000 -0.10442
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.02229 0.00000 -0.01428 -0.00415 0.00000
|
|
13 6D+2 0.00000 -0.00844 0.00000 0.00000 -0.02507
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.07414 0.01277 0.02215 -0.00026 0.08272
|
|
16 2S 0.05183 -0.03005 -0.02236 -0.03835 -0.16629
|
|
17 3S 3.01947 -0.01766 -0.21050 -0.16984 -3.72460
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.16930 0.06617 0.02202 0.13428 0.04317
|
|
20 4PZ 0.01686 0.09003 0.00488 0.19747 -0.15355
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -1.21696 1.49641 0.01419 1.38555 2.45510
|
|
23 5PZ 0.65999 1.59422 -1.59205 2.61925 -1.09228
|
|
24 6D 0 0.00318 -0.02944 -0.00604 0.02555 -0.01751
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00807 -0.03600 -0.04828 0.01091 0.03779
|
|
27 6D+2 -0.02842 -0.02137 0.00208 0.03821 0.10556
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.07414 0.01277 -0.02215 0.00026 0.08272
|
|
30 2S -0.05183 -0.03005 0.02236 0.03835 -0.16629
|
|
31 3S -3.01947 -0.01766 0.21050 0.16984 -3.72460
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.16930 -0.06617 0.02202 0.13428 -0.04317
|
|
34 4PZ -0.01686 0.09003 -0.00488 -0.19747 -0.15355
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -1.21696 -1.49641 0.01419 1.38555 -2.45510
|
|
37 5PZ -0.65999 1.59422 1.59205 -2.61925 -1.09228
|
|
38 6D 0 -0.00318 -0.02944 0.00604 -0.02555 -0.01751
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00807 0.03600 -0.04828 0.01091 -0.03779
|
|
41 6D+2 0.02842 -0.02137 -0.00208 -0.03821 0.10556
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.03825 0.01286 -0.06637 0.02093 -0.05930
|
|
44 2S -0.02426 -0.04920 0.06225 -0.10957 -0.20130
|
|
45 3S -0.95707 -0.75617 2.56165 -0.72237 2.89535
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.01980 -0.03267 -0.09433 0.15728 0.08068
|
|
48 4PZ 0.09923 0.20121 -0.11610 -0.07392 -0.01780
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.23069 -0.78197 -1.23110 -1.50916 -1.33762
|
|
51 5PZ 1.67826 1.30626 -0.13790 2.64332 -1.28140
|
|
52 6D 0 -0.00858 -0.01305 0.01615 0.01275 -0.04807
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.02156 0.00083 0.01813 -0.08406 -0.08686
|
|
55 6D+2 -0.00067 -0.00287 -0.02041 -0.00651 0.03225
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.03825 0.01286 0.06637 -0.02093 -0.05930
|
|
58 2S 0.02426 -0.04920 -0.06225 0.10957 -0.20130
|
|
59 3S 0.95707 -0.75617 -2.56165 0.72237 2.89535
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.01980 0.03267 -0.09433 0.15728 -0.08068
|
|
62 4PZ -0.09923 0.20121 0.11610 0.07392 -0.01780
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.23069 0.78197 -1.23110 -1.50916 1.33762
|
|
65 5PZ -1.67826 1.30626 0.13790 -2.64332 -1.28140
|
|
66 6D 0 0.00858 -0.01305 -0.01615 -0.01275 -0.04807
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.02156 -0.00083 0.01813 -0.08406 0.08686
|
|
69 6D+2 0.00067 -0.00287 0.02041 0.00651 0.03225
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.06343 0.00000 0.00000 0.05974
|
|
72 2S 0.00000 -0.04063 0.00000 0.00000 0.01530
|
|
73 3S 0.00000 -1.61743 0.00000 0.00000 -2.06125
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.07081 0.00000 -0.26076 -0.04307 0.00000
|
|
76 4PZ 0.00000 -0.04584 0.00000 0.00000 -0.01515
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.45541 0.00000 -1.29658 -1.42853 0.00000
|
|
79 5PZ 0.00000 0.06908 0.00000 0.00000 0.99749
|
|
80 6D 0 0.00000 -0.01020 0.00000 0.00000 -0.01986
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.02434 0.00000 0.01402 0.09544 0.00000
|
|
83 6D+2 0.00000 -0.00007 0.00000 0.00000 0.06520
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.23625 0.00000 0.00000 -0.29647
|
|
86 2S 0.00000 0.40830 0.00000 0.00000 1.13310
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.02821 0.00000 0.01704 0.00280 0.00000
|
|
89 3PZ 0.00000 -0.03973 0.00000 0.00000 0.05412
|
|
90 8 H 1S 0.09295 0.16394 0.11286 -0.13200 -0.16843
|
|
91 2S 0.75883 -0.34722 -0.42477 0.15094 -0.89185
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.01534 0.02706 0.00521 -0.03396 -0.03435
|
|
94 3PZ -0.00182 0.00052 -0.03249 -0.01718 0.01536
|
|
95 9 H 1S -0.09295 0.16394 -0.11286 0.13200 -0.16843
|
|
96 2S -0.75883 -0.34722 0.42477 -0.15094 -0.89185
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.01534 -0.02706 0.00521 -0.03396 0.03435
|
|
99 3PZ 0.00182 0.00052 0.03249 0.01718 0.01536
|
|
100 10 H 1S 0.06716 -0.03297 0.09085 -0.17325 -0.24629
|
|
101 2S -0.70429 -0.23808 0.36482 -0.16457 0.58690
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00556 -0.00267 0.01094 -0.01407 -0.02198
|
|
104 3PZ 0.01187 0.00171 0.01765 -0.02371 -0.04435
|
|
105 11 H 1S -0.06716 -0.03297 -0.09085 0.17325 -0.24629
|
|
106 2S 0.70429 -0.23808 -0.36482 0.16457 0.58690
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00556 0.00267 0.01094 -0.01407 0.02198
|
|
109 3PZ -0.01187 0.00171 -0.01765 0.02371 -0.04435
|
|
36 37 38 39 40
|
|
(A1)--V (B1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.63740 0.66677 0.68756 0.71819 0.72450
|
|
1 1 C 1S 0.01794 0.00000 0.00000 0.00000 0.00158
|
|
2 2S -0.02929 0.00000 0.00000 0.00000 0.59587
|
|
3 3S -1.65375 0.00000 0.00000 0.00000 0.15865
|
|
4 4PX 0.00000 0.46377 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.33560 0.00000 0.00000
|
|
6 4PZ -0.03124 0.00000 0.00000 0.00000 0.27594
|
|
7 5PX 0.00000 -0.35295 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.87648 0.00000 0.00000
|
|
9 5PZ -1.51953 0.00000 0.00000 0.00000 0.02069
|
|
10 6D 0 -0.13799 0.00000 0.00000 0.00000 0.03290
|
|
11 6D+1 0.00000 0.06105 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00129 0.00000 0.00000
|
|
13 6D+2 0.02992 0.00000 0.00000 0.00000 -0.13716
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.09034 0.00000
|
|
15 2 C 1S -0.07697 0.00000 0.04130 0.00000 0.03277
|
|
16 2S 0.03341 0.00000 -0.19650 0.00000 0.36880
|
|
17 3S 2.79136 0.00000 -0.15295 0.00000 -0.49632
|
|
18 4PX 0.00000 0.41129 0.00000 -0.48596 0.00000
|
|
19 4PY 0.05797 0.00000 -0.08001 0.00000 -0.24262
|
|
20 4PZ 0.08329 0.00000 -0.33954 0.00000 -0.07459
|
|
21 5PX 0.00000 -0.28838 0.00000 0.52501 0.00000
|
|
22 5PY -1.17816 0.00000 1.11934 0.00000 0.62784
|
|
23 5PZ 1.46145 0.00000 1.24788 0.00000 0.03309
|
|
24 6D 0 0.02081 0.00000 0.03988 0.00000 0.09970
|
|
25 6D+1 0.00000 0.03195 0.00000 -0.07592 0.00000
|
|
26 6D-1 0.09556 0.00000 0.01735 0.00000 0.00898
|
|
27 6D+2 0.09094 0.00000 -0.01311 0.00000 -0.09617
|
|
28 6D-2 0.00000 -0.05747 0.00000 0.05201 0.00000
|
|
29 3 C 1S -0.07697 0.00000 -0.04130 0.00000 0.03277
|
|
30 2S 0.03341 0.00000 0.19650 0.00000 0.36880
|
|
31 3S 2.79136 0.00000 0.15295 0.00000 -0.49632
|
|
32 4PX 0.00000 0.41129 0.00000 0.48596 0.00000
|
|
33 4PY -0.05797 0.00000 -0.08001 0.00000 0.24262
|
|
34 4PZ 0.08329 0.00000 0.33954 0.00000 -0.07459
|
|
35 5PX 0.00000 -0.28838 0.00000 -0.52501 0.00000
|
|
36 5PY 1.17816 0.00000 1.11934 0.00000 -0.62784
|
|
37 5PZ 1.46145 0.00000 -1.24788 0.00000 0.03309
|
|
38 6D 0 0.02081 0.00000 -0.03988 0.00000 0.09970
|
|
39 6D+1 0.00000 0.03195 0.00000 0.07592 0.00000
|
|
40 6D-1 -0.09556 0.00000 0.01735 0.00000 -0.00898
|
|
41 6D+2 0.09094 0.00000 0.01311 0.00000 -0.09617
|
|
42 6D-2 0.00000 0.05747 0.00000 0.05201 0.00000
|
|
43 4 C 1S 0.02456 0.00000 -0.07130 0.00000 -0.03827
|
|
44 2S 0.12669 0.00000 -0.03033 0.00000 0.35039
|
|
45 3S -2.25240 0.00000 0.64953 0.00000 -0.07441
|
|
46 4PX 0.00000 0.44426 0.00000 -0.46081 0.00000
|
|
47 4PY -0.11106 0.00000 -0.06943 0.00000 0.00785
|
|
48 4PZ 0.16258 0.00000 0.10351 0.00000 -0.21921
|
|
49 5PX 0.00000 -0.39781 0.00000 0.47755 0.00000
|
|
50 5PY 0.56418 0.00000 -1.24610 0.00000 -0.33747
|
|
51 5PZ 1.59899 0.00000 0.78488 0.00000 0.27852
|
|
52 6D 0 0.01698 0.00000 -0.12011 0.00000 -0.00959
|
|
53 6D+1 0.00000 -0.04614 0.00000 0.07705 0.00000
|
|
54 6D-1 -0.09287 0.00000 -0.01421 0.00000 -0.05764
|
|
55 6D+2 0.08512 0.00000 0.07973 0.00000 0.02986
|
|
56 6D-2 0.00000 0.00029 0.00000 0.05288 0.00000
|
|
57 5 C 1S 0.02456 0.00000 0.07130 0.00000 -0.03827
|
|
58 2S 0.12669 0.00000 0.03033 0.00000 0.35039
|
|
59 3S -2.25240 0.00000 -0.64953 0.00000 -0.07441
|
|
60 4PX 0.00000 0.44426 0.00000 0.46081 0.00000
|
|
61 4PY 0.11106 0.00000 -0.06943 0.00000 -0.00785
|
|
62 4PZ 0.16258 0.00000 -0.10351 0.00000 -0.21921
|
|
63 5PX 0.00000 -0.39781 0.00000 -0.47755 0.00000
|
|
64 5PY -0.56418 0.00000 -1.24610 0.00000 0.33747
|
|
65 5PZ 1.59899 0.00000 -0.78488 0.00000 0.27852
|
|
66 6D 0 0.01698 0.00000 0.12011 0.00000 -0.00959
|
|
67 6D+1 0.00000 -0.04614 0.00000 -0.07705 0.00000
|
|
68 6D-1 0.09287 0.00000 -0.01421 0.00000 0.05764
|
|
69 6D+2 0.08512 0.00000 -0.07973 0.00000 0.02986
|
|
70 6D-2 0.00000 -0.00029 0.00000 0.05288 0.00000
|
|
71 6 N 1S 0.01037 0.00000 0.00000 0.00000 0.01821
|
|
72 2S -0.02468 0.00000 0.00000 0.00000 -0.02837
|
|
73 3S 0.26399 0.00000 0.00000 0.00000 -0.52655
|
|
74 4PX 0.00000 0.03980 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 -0.28546 0.00000 0.00000
|
|
76 4PZ -0.17505 0.00000 0.00000 0.00000 -0.08793
|
|
77 5PX 0.00000 0.13358 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 -1.21993 0.00000 0.00000
|
|
79 5PZ -0.54690 0.00000 0.00000 0.00000 0.00791
|
|
80 6D 0 -0.01938 0.00000 0.00000 0.00000 -0.00990
|
|
81 6D+1 0.00000 -0.02432 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.01548 0.00000 0.00000
|
|
83 6D+2 -0.03704 0.00000 0.00000 0.00000 -0.00196
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.03706 0.00000
|
|
85 7 H 1S -0.27259 0.00000 0.00000 0.00000 0.03283
|
|
86 2S -0.25584 0.00000 0.00000 0.00000 0.19183
|
|
87 3PX 0.00000 0.01493 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 -0.02675 0.00000 0.00000
|
|
89 3PZ 0.06202 0.00000 0.00000 0.00000 -0.02579
|
|
90 8 H 1S -0.39787 0.00000 0.09515 0.00000 0.08111
|
|
91 2S 0.97706 0.00000 -0.23796 0.00000 -0.17919
|
|
92 3PX 0.00000 0.00897 0.00000 0.00269 0.00000
|
|
93 3PY -0.06837 0.00000 0.01940 0.00000 0.02841
|
|
94 3PZ 0.05005 0.00000 -0.00773 0.00000 -0.03903
|
|
95 9 H 1S -0.39787 0.00000 -0.09515 0.00000 0.08111
|
|
96 2S 0.97706 0.00000 0.23796 0.00000 -0.17919
|
|
97 3PX 0.00000 0.00897 0.00000 -0.00269 0.00000
|
|
98 3PY 0.06837 0.00000 0.01940 0.00000 -0.02841
|
|
99 3PZ 0.05005 0.00000 0.00773 0.00000 -0.03903
|
|
100 10 H 1S -0.26989 0.00000 -0.31184 0.00000 -0.27197
|
|
101 2S -0.18295 0.00000 0.27022 0.00000 0.34687
|
|
102 3PX 0.00000 0.02291 0.00000 0.00391 0.00000
|
|
103 3PY -0.06645 0.00000 -0.03833 0.00000 -0.03918
|
|
104 3PZ -0.01096 0.00000 -0.05135 0.00000 -0.03987
|
|
105 11 H 1S -0.26989 0.00000 0.31184 0.00000 -0.27197
|
|
106 2S -0.18295 0.00000 -0.27022 0.00000 0.34687
|
|
107 3PX 0.00000 0.02291 0.00000 -0.00391 0.00000
|
|
108 3PY 0.06645 0.00000 -0.03833 0.00000 0.03918
|
|
109 3PZ -0.01096 0.00000 0.05135 0.00000 -0.03987
|
|
41 42 43 44 45
|
|
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.72704 0.73077 0.73368 0.78997 0.80621
|
|
1 1 C 1S 0.00000 -0.10492 0.00000 0.03045 0.00000
|
|
2 2S 0.00000 0.15269 0.00000 0.05213 0.00000
|
|
3 3S 0.00000 0.69192 0.00000 -0.40254 0.00000
|
|
4 4PX 0.00000 0.00000 -0.59976 0.00000 0.00000
|
|
5 4PY 0.52007 0.00000 0.00000 0.00000 -0.15727
|
|
6 4PZ 0.00000 -0.05902 0.00000 0.05221 0.00000
|
|
7 5PX 0.00000 0.00000 0.71918 0.00000 0.00000
|
|
8 5PY 0.66609 0.00000 0.00000 0.00000 3.67427
|
|
9 5PZ 0.00000 0.98774 0.00000 -0.93533 0.00000
|
|
10 6D 0 0.00000 -0.10484 0.00000 -0.01063 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.09726 0.00000 0.00000
|
|
12 6D-1 -0.03789 0.00000 0.00000 0.00000 0.11868
|
|
13 6D+2 0.00000 0.16842 0.00000 -0.05423 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.06803 0.04174 0.00000 -0.02621 -0.00365
|
|
16 2S 0.17405 -0.06129 0.00000 0.07729 -0.09714
|
|
17 3S -0.49857 -0.23064 0.00000 1.55063 -0.94811
|
|
18 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
|
|
19 4PY -0.10433 0.21762 0.00000 0.00621 -0.10323
|
|
20 4PZ 0.17771 0.37609 0.00000 -0.18468 0.09501
|
|
21 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
|
|
22 5PY 0.88998 0.33123 0.00000 -0.37492 1.69442
|
|
23 5PZ 0.44981 -0.29615 0.00000 1.38068 2.20188
|
|
24 6D 0 0.07913 0.02981 0.00000 0.08276 -0.07807
|
|
25 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000
|
|
26 6D-1 -0.02585 0.04805 0.00000 0.08007 -0.14569
|
|
27 6D+2 -0.16290 -0.06643 0.00000 0.03883 0.03107
|
|
28 6D-2 0.00000 0.00000 0.08218 0.00000 0.00000
|
|
29 3 C 1S -0.06803 0.04174 0.00000 -0.02621 0.00365
|
|
30 2S -0.17405 -0.06129 0.00000 0.07729 0.09714
|
|
31 3S 0.49857 -0.23064 0.00000 1.55063 0.94811
|
|
32 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
|
|
33 4PY -0.10433 -0.21762 0.00000 -0.00621 -0.10323
|
|
34 4PZ -0.17771 0.37609 0.00000 -0.18468 -0.09501
|
|
35 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
|
|
36 5PY 0.88998 -0.33123 0.00000 0.37492 1.69442
|
|
37 5PZ -0.44981 -0.29615 0.00000 1.38068 -2.20188
|
|
38 6D 0 -0.07913 0.02981 0.00000 0.08276 0.07807
|
|
39 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000
|
|
40 6D-1 -0.02585 -0.04805 0.00000 -0.08007 -0.14569
|
|
41 6D+2 0.16290 -0.06643 0.00000 0.03883 -0.03107
|
|
42 6D-2 0.00000 0.00000 -0.08218 0.00000 0.00000
|
|
43 4 C 1S 0.01375 0.02233 0.00000 0.04483 0.02753
|
|
44 2S 0.26502 0.16049 0.00000 -0.37594 -0.13150
|
|
45 3S -0.58925 -0.02966 0.00000 -0.65756 -0.60588
|
|
46 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
|
|
47 4PY -0.03455 0.01823 0.00000 0.26340 -0.43543
|
|
48 4PZ -0.27217 -0.23874 0.00000 -0.27636 0.18559
|
|
49 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000
|
|
50 5PY -0.08810 -0.17362 0.00000 -0.36611 0.01864
|
|
51 5PZ 0.59253 0.59783 0.00000 1.50516 1.22136
|
|
52 6D 0 0.00392 0.01131 0.00000 -0.18215 -0.00438
|
|
53 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000
|
|
54 6D-1 0.04318 -0.02326 0.00000 -0.00993 0.15935
|
|
55 6D+2 -0.07558 -0.09284 0.00000 -0.17579 -0.03584
|
|
56 6D-2 0.00000 0.00000 -0.02351 0.00000 0.00000
|
|
57 5 C 1S -0.01375 0.02233 0.00000 0.04483 -0.02753
|
|
58 2S -0.26502 0.16049 0.00000 -0.37594 0.13150
|
|
59 3S 0.58925 -0.02966 0.00000 -0.65756 0.60588
|
|
60 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
|
|
61 4PY -0.03455 -0.01823 0.00000 -0.26340 -0.43543
|
|
62 4PZ 0.27217 -0.23874 0.00000 -0.27636 -0.18559
|
|
63 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000
|
|
64 5PY -0.08810 0.17362 0.00000 0.36611 0.01864
|
|
65 5PZ -0.59253 0.59783 0.00000 1.50516 -1.22136
|
|
66 6D 0 -0.00392 0.01131 0.00000 -0.18215 0.00438
|
|
67 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000
|
|
68 6D-1 0.04318 0.02326 0.00000 0.00993 0.15935
|
|
69 6D+2 0.07558 -0.09284 0.00000 -0.17579 0.03584
|
|
70 6D-2 0.00000 0.00000 0.02351 0.00000 0.00000
|
|
71 6 N 1S 0.00000 -0.00592 0.00000 -0.02629 0.00000
|
|
72 2S 0.00000 0.09022 0.00000 0.15476 0.00000
|
|
73 3S 0.00000 -0.54048 0.00000 -1.08445 0.00000
|
|
74 4PX 0.00000 0.00000 0.05815 0.00000 0.00000
|
|
75 4PY 0.06333 0.00000 0.00000 0.00000 -0.15990
|
|
76 4PZ 0.00000 -0.16073 0.00000 -0.38384 0.00000
|
|
77 5PX 0.00000 0.00000 0.16127 0.00000 0.00000
|
|
78 5PY 0.00435 0.00000 0.00000 0.00000 -0.62300
|
|
79 5PZ 0.00000 -0.01365 0.00000 0.14952 0.00000
|
|
80 6D 0 0.00000 0.02642 0.00000 0.03486 0.00000
|
|
81 6D+1 0.00000 0.00000 -0.04583 0.00000 0.00000
|
|
82 6D-1 0.00032 0.00000 0.00000 0.00000 -0.07002
|
|
83 6D+2 0.00000 0.03014 0.00000 0.13546 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.50381 0.00000 0.05525 0.00000
|
|
86 2S 0.00000 0.82554 0.00000 -0.31625 0.00000
|
|
87 3PX 0.00000 0.00000 0.00993 0.00000 0.00000
|
|
88 3PY 0.04514 0.00000 0.00000 0.00000 0.01160
|
|
89 3PZ 0.00000 0.13548 0.00000 -0.02429 0.00000
|
|
90 8 H 1S 0.39291 0.14518 0.00000 -0.16247 0.03047
|
|
91 2S -0.49078 -0.26051 0.00000 0.71231 -0.51195
|
|
92 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
93 3PY 0.10680 0.03960 0.00000 -0.06842 0.05503
|
|
94 3PZ -0.03380 0.00016 0.00000 0.01732 0.00076
|
|
95 9 H 1S -0.39291 0.14518 0.00000 -0.16247 -0.03047
|
|
96 2S 0.49078 -0.26051 0.00000 0.71231 0.51195
|
|
97 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
98 3PY 0.10680 -0.03960 0.00000 0.06842 0.05503
|
|
99 3PZ 0.03380 0.00016 0.00000 0.01732 -0.00076
|
|
100 10 H 1S 0.13569 0.12183 0.00000 0.20170 0.27584
|
|
101 2S -0.18690 -0.12337 0.00000 -0.67587 -0.90221
|
|
102 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
|
|
103 3PY 0.04425 0.02547 0.00000 0.08404 0.10161
|
|
104 3PZ 0.01425 0.03541 0.00000 0.00832 0.08122
|
|
105 11 H 1S -0.13569 0.12183 0.00000 0.20170 -0.27584
|
|
106 2S 0.18690 -0.12337 0.00000 -0.67587 0.90221
|
|
107 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
|
|
108 3PY 0.04425 -0.02547 0.00000 -0.08404 0.10161
|
|
109 3PZ -0.01425 0.03541 0.00000 0.00832 -0.08122
|
|
46 47 48 49 50
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.81367 0.84853 0.85077 0.87826 0.94507
|
|
1 1 C 1S 0.00000 -0.02033 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.12512 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.96675 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 -0.66773 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.18517 -0.29451
|
|
6 4PZ 0.00000 -0.58891 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 1.46842 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.81107 -0.22477
|
|
9 5PZ 0.00000 2.52485 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.17102 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.06074 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.18121 0.09136
|
|
13 6D+2 0.00000 -0.18827 0.00000 0.00000 0.00000
|
|
14 6D-2 0.09493 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.00409 0.00000 0.01200 0.00519
|
|
16 2S 0.00000 0.12799 0.00000 -0.07829 -0.29014
|
|
17 3S 0.00000 -0.90271 0.00000 -1.36143 1.17590
|
|
18 4PX 0.50294 0.00000 0.55693 0.00000 0.00000
|
|
19 4PY 0.00000 -0.13386 0.00000 -0.44883 -0.26427
|
|
20 4PZ 0.00000 -0.17951 0.00000 0.21897 -0.21016
|
|
21 5PX -0.90468 0.00000 -1.22652 0.00000 0.00000
|
|
22 5PY 0.00000 1.12734 0.00000 1.85692 0.12824
|
|
23 5PZ 0.00000 0.87471 0.00000 -1.07643 -0.12518
|
|
24 6D 0 0.00000 0.12349 0.00000 -0.12905 0.08264
|
|
25 6D+1 -0.04636 0.00000 0.02702 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.07807 0.00000 -0.10344 -0.11477
|
|
27 6D+2 0.00000 0.09809 0.00000 -0.01493 0.02293
|
|
28 6D-2 -0.02035 0.00000 0.03759 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.00409 0.00000 -0.01200 -0.00519
|
|
30 2S 0.00000 0.12799 0.00000 0.07829 0.29014
|
|
31 3S 0.00000 -0.90271 0.00000 1.36143 -1.17590
|
|
32 4PX -0.50294 0.00000 0.55693 0.00000 0.00000
|
|
33 4PY 0.00000 0.13386 0.00000 -0.44883 -0.26427
|
|
34 4PZ 0.00000 -0.17951 0.00000 -0.21897 0.21016
|
|
35 5PX 0.90468 0.00000 -1.22652 0.00000 0.00000
|
|
36 5PY 0.00000 -1.12734 0.00000 1.85692 0.12824
|
|
37 5PZ 0.00000 0.87471 0.00000 1.07643 0.12518
|
|
38 6D 0 0.00000 0.12349 0.00000 0.12905 -0.08264
|
|
39 6D+1 0.04636 0.00000 0.02702 0.00000 0.00000
|
|
40 6D-1 0.00000 0.07807 0.00000 -0.10344 -0.11477
|
|
41 6D+2 0.00000 0.09809 0.00000 0.01493 -0.02293
|
|
42 6D-2 -0.02035 0.00000 -0.03759 0.00000 0.00000
|
|
43 4 C 1S 0.00000 -0.00271 0.00000 -0.01232 0.00404
|
|
44 2S 0.00000 0.05981 0.00000 -0.08671 -0.41020
|
|
45 3S 0.00000 -0.45315 0.00000 1.01557 0.40759
|
|
46 4PX -0.53985 0.00000 -0.20468 0.00000 0.00000
|
|
47 4PY 0.00000 -0.32487 0.00000 0.34450 -0.04026
|
|
48 4PZ 0.00000 -0.11210 0.00000 0.22883 -0.49158
|
|
49 5PX 0.94003 0.00000 0.53097 0.00000 0.00000
|
|
50 5PY 0.00000 0.43791 0.00000 -1.22009 1.26042
|
|
51 5PZ 0.00000 0.69857 0.00000 -1.39511 0.88061
|
|
52 6D 0 0.00000 -0.03619 0.00000 0.10608 -0.11306
|
|
53 6D+1 -0.04781 0.00000 -0.07943 0.00000 0.00000
|
|
54 6D-1 0.00000 0.17257 0.00000 -0.01920 0.02171
|
|
55 6D+2 0.00000 -0.01530 0.00000 0.03880 -0.02258
|
|
56 6D-2 0.03823 0.00000 0.00083 0.00000 0.00000
|
|
57 5 C 1S 0.00000 -0.00271 0.00000 0.01232 -0.00404
|
|
58 2S 0.00000 0.05981 0.00000 0.08671 0.41020
|
|
59 3S 0.00000 -0.45315 0.00000 -1.01557 -0.40759
|
|
60 4PX 0.53985 0.00000 -0.20468 0.00000 0.00000
|
|
61 4PY 0.00000 0.32487 0.00000 0.34450 -0.04026
|
|
62 4PZ 0.00000 -0.11210 0.00000 -0.22883 0.49158
|
|
63 5PX -0.94003 0.00000 0.53097 0.00000 0.00000
|
|
64 5PY 0.00000 -0.43791 0.00000 -1.22009 1.26042
|
|
65 5PZ 0.00000 0.69857 0.00000 1.39511 -0.88061
|
|
66 6D 0 0.00000 -0.03619 0.00000 -0.10608 0.11306
|
|
67 6D+1 0.04781 0.00000 -0.07943 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.17257 0.00000 -0.01920 0.02171
|
|
69 6D+2 0.00000 -0.01530 0.00000 -0.03880 0.02258
|
|
70 6D-2 0.03823 0.00000 -0.00083 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.02202 0.00000 0.00000 0.00000
|
|
72 2S 0.00000 -0.17065 0.00000 0.00000 0.00000
|
|
73 3S 0.00000 0.40419 0.00000 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 -0.12620 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.02293 0.19783
|
|
76 4PZ 0.00000 0.17230 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 -0.03393 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.20870 0.35999
|
|
79 5PZ 0.00000 -0.20921 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.03223 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.02496 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.04771 0.05324
|
|
83 6D+2 0.00000 -0.05582 0.00000 0.00000 0.00000
|
|
84 6D-2 -0.04370 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.14874 0.00000 0.00000 0.00000
|
|
86 2S 0.00000 1.78908 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00438 -0.04823
|
|
89 3PZ 0.00000 0.17893 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.01421 0.00000 0.12838 -0.05598
|
|
91 2S 0.00000 -0.10218 0.00000 -1.43663 -0.39343
|
|
92 3PX -0.00248 0.00000 -0.00770 0.00000 0.00000
|
|
93 3PY 0.00000 -0.00743 0.00000 0.12559 0.03458
|
|
94 3PZ 0.00000 0.02131 0.00000 -0.08058 -0.08564
|
|
95 9 H 1S 0.00000 -0.01421 0.00000 -0.12838 0.05598
|
|
96 2S 0.00000 -0.10218 0.00000 1.43663 0.39343
|
|
97 3PX 0.00248 0.00000 -0.00770 0.00000 0.00000
|
|
98 3PY 0.00000 0.00743 0.00000 0.12559 0.03458
|
|
99 3PZ 0.00000 0.02131 0.00000 0.08058 0.08564
|
|
100 10 H 1S 0.00000 0.13932 0.00000 -0.12445 -0.21550
|
|
101 2S 0.00000 -0.72397 0.00000 1.04064 -1.06451
|
|
102 3PX 0.00469 0.00000 -0.01122 0.00000 0.00000
|
|
103 3PY 0.00000 0.08708 0.00000 -0.08389 0.11799
|
|
104 3PZ 0.00000 0.06162 0.00000 -0.06244 -0.01030
|
|
105 11 H 1S 0.00000 0.13932 0.00000 0.12445 0.21550
|
|
106 2S 0.00000 -0.72397 0.00000 -1.04064 1.06451
|
|
107 3PX -0.00469 0.00000 -0.01122 0.00000 0.00000
|
|
108 3PY 0.00000 -0.08708 0.00000 -0.08389 0.11799
|
|
109 3PZ 0.00000 0.06162 0.00000 0.06244 0.01030
|
|
51 52 53 54 55
|
|
(A1)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.96946 0.99233 1.05752 1.08512 1.08741
|
|
1 1 C 1S 0.01347 0.02343 0.00000 -0.00708 0.00000
|
|
2 2S -0.26881 0.45413 0.00000 -0.62061 0.00000
|
|
3 3S 2.57304 -0.66424 0.00000 2.50685 0.00000
|
|
4 4PX 0.00000 0.00000 -0.10877 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.50548
|
|
6 4PZ -0.16744 -0.56112 0.00000 0.01533 0.00000
|
|
7 5PX 0.00000 0.00000 0.00667 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 4.67514
|
|
9 5PZ 1.80713 2.05669 0.00000 -0.04566 0.00000
|
|
10 6D 0 0.10576 -0.05371 0.00000 -0.04966 0.00000
|
|
11 6D+1 0.00000 0.00000 0.33259 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.25199
|
|
13 6D+2 -0.06355 -0.08003 0.00000 0.01102 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.01576 -0.00842 0.00000 -0.00314 0.00832
|
|
16 2S -0.20798 0.37400 0.00000 -0.12746 0.59848
|
|
17 3S -0.70064 -1.59407 0.00000 0.06454 -2.71975
|
|
18 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
|
|
19 4PY -0.55752 -0.04734 0.00000 -0.07046 -0.06511
|
|
20 4PZ 0.33513 0.08062 0.00000 -0.11500 -0.36815
|
|
21 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
|
|
22 5PY 2.50522 0.55122 0.00000 0.71597 1.20288
|
|
23 5PZ -1.27005 -0.66018 0.00000 0.94426 3.24706
|
|
24 6D 0 -0.07313 -0.00863 0.00000 0.09191 0.15676
|
|
25 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
|
|
26 6D-1 -0.07825 0.05191 0.00000 -0.03852 -0.14985
|
|
27 6D+2 0.04061 0.06681 0.00000 0.05374 0.03142
|
|
28 6D-2 0.00000 0.00000 -0.27651 0.00000 0.00000
|
|
29 3 C 1S -0.01576 -0.00842 0.00000 -0.00314 -0.00832
|
|
30 2S -0.20798 0.37400 0.00000 -0.12746 -0.59848
|
|
31 3S -0.70064 -1.59407 0.00000 0.06454 2.71975
|
|
32 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
|
|
33 4PY 0.55752 0.04734 0.00000 0.07046 -0.06511
|
|
34 4PZ 0.33513 0.08062 0.00000 -0.11500 0.36815
|
|
35 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
|
|
36 5PY -2.50522 -0.55122 0.00000 -0.71597 1.20288
|
|
37 5PZ -1.27005 -0.66018 0.00000 0.94426 -3.24706
|
|
38 6D 0 -0.07313 -0.00863 0.00000 0.09191 -0.15676
|
|
39 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
|
|
40 6D-1 0.07825 -0.05191 0.00000 0.03852 -0.14985
|
|
41 6D+2 0.04061 0.06681 0.00000 0.05374 -0.03142
|
|
42 6D-2 0.00000 0.00000 0.27651 0.00000 0.00000
|
|
43 4 C 1S 0.01847 0.02886 0.00000 0.01594 0.00660
|
|
44 2S -0.30776 0.17678 0.00000 0.88783 0.61575
|
|
45 3S 1.69916 -0.25671 0.00000 -1.98594 -3.36924
|
|
46 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
|
|
47 4PY 0.04123 0.46985 0.00000 0.03734 0.12321
|
|
48 4PZ 0.06144 0.20997 0.00000 0.15014 -0.07166
|
|
49 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
|
|
50 5PY -0.78253 -0.97382 0.00000 -0.87288 -0.29083
|
|
51 5PZ -0.38908 -0.82292 0.00000 -0.23984 0.65848
|
|
52 6D 0 0.05603 0.08581 0.00000 -0.08173 -0.03667
|
|
53 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
|
|
54 6D-1 0.02731 -0.13149 0.00000 0.05758 0.08587
|
|
55 6D+2 -0.07291 0.05748 0.00000 -0.17076 -0.01339
|
|
56 6D-2 0.00000 0.00000 -0.25955 0.00000 0.00000
|
|
57 5 C 1S 0.01847 0.02886 0.00000 0.01594 -0.00660
|
|
58 2S -0.30776 0.17678 0.00000 0.88783 -0.61575
|
|
59 3S 1.69916 -0.25671 0.00000 -1.98594 3.36924
|
|
60 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
|
|
61 4PY -0.04123 -0.46985 0.00000 -0.03734 0.12321
|
|
62 4PZ 0.06144 0.20997 0.00000 0.15014 0.07166
|
|
63 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
|
|
64 5PY 0.78253 0.97382 0.00000 0.87288 -0.29083
|
|
65 5PZ -0.38908 -0.82292 0.00000 -0.23984 -0.65848
|
|
66 6D 0 0.05603 0.08581 0.00000 -0.08173 0.03667
|
|
67 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
|
|
68 6D-1 -0.02731 0.13149 0.00000 -0.05758 0.08587
|
|
69 6D+2 -0.07291 0.05748 0.00000 -0.17076 0.01339
|
|
70 6D-2 0.00000 0.00000 0.25955 0.00000 0.00000
|
|
71 6 N 1S -0.00227 -0.02712 0.00000 0.03488 0.00000
|
|
72 2S 0.13063 0.18803 0.00000 -0.14922 0.00000
|
|
73 3S -1.10933 -0.36328 0.00000 -0.09645 0.00000
|
|
74 4PX 0.00000 0.00000 -0.05256 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.17724
|
|
76 4PZ -0.25317 -0.03145 0.00000 -0.37948 0.00000
|
|
77 5PX 0.00000 0.00000 -0.07315 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 0.83885
|
|
79 5PZ 0.36697 0.03728 0.00000 1.06444 0.00000
|
|
80 6D 0 -0.02768 -0.04117 0.00000 0.06887 0.00000
|
|
81 6D+1 0.00000 0.00000 -0.06961 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02982
|
|
83 6D+2 0.03167 0.04172 0.00000 -0.08733 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00264 0.20069 0.00000 -0.10817 0.00000
|
|
86 2S 0.47569 1.40738 0.00000 -0.27093 0.00000
|
|
87 3PX 0.00000 0.00000 -0.14155 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.03239
|
|
89 3PZ -0.01940 0.16735 0.00000 -0.06708 0.00000
|
|
90 8 H 1S -0.21582 0.05266 0.00000 0.00774 0.14205
|
|
91 2S -1.59656 -0.08015 0.00000 -0.12536 0.42764
|
|
92 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
|
|
93 3PY 0.13400 -0.03148 0.00000 0.00675 -0.09261
|
|
94 3PZ -0.07220 0.01326 0.00000 -0.00556 0.01255
|
|
95 9 H 1S -0.21582 0.05266 0.00000 0.00774 -0.14205
|
|
96 2S -1.59656 -0.08015 0.00000 -0.12536 -0.42764
|
|
97 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
|
|
98 3PY -0.13400 0.03148 0.00000 -0.00675 -0.09261
|
|
99 3PZ -0.07220 0.01326 0.00000 -0.00556 -0.01255
|
|
100 10 H 1S 0.03024 0.07853 0.00000 0.14327 0.06569
|
|
101 2S 0.03793 1.02066 0.00000 0.72823 0.26309
|
|
102 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
|
|
103 3PY 0.04367 -0.12909 0.00000 -0.07003 -0.07206
|
|
104 3PZ 0.01514 -0.07838 0.00000 -0.04658 -0.04622
|
|
105 11 H 1S 0.03024 0.07853 0.00000 0.14327 -0.06569
|
|
106 2S 0.03793 1.02066 0.00000 0.72823 -0.26309
|
|
107 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
|
|
108 3PY -0.04367 0.12909 0.00000 0.07003 -0.07206
|
|
109 3PZ 0.01514 -0.07838 0.00000 -0.04658 0.04622
|
|
56 57 58 59 60
|
|
(A1)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.13954 1.16194 1.16739 1.19376 1.21619
|
|
1 1 C 1S 0.01119 0.00000 0.00000 0.00000 -0.03288
|
|
2 2S 0.92360 0.00000 0.00000 0.00000 -0.24509
|
|
3 3S -2.28563 0.00000 0.00000 0.00000 4.50832
|
|
4 4PX 0.00000 0.05200 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.04442 0.00000
|
|
6 4PZ 0.03344 0.00000 0.00000 0.00000 0.34004
|
|
7 5PX 0.00000 -0.27315 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 -0.54666 0.00000
|
|
9 5PZ 0.85337 0.00000 0.00000 0.00000 -0.78100
|
|
10 6D 0 0.14608 0.00000 0.00000 0.00000 -0.01538
|
|
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.13114 0.00000
|
|
13 6D+2 -0.03950 0.00000 0.00000 0.00000 -0.15013
|
|
14 6D-2 0.00000 0.00000 0.38824 0.00000 0.00000
|
|
15 2 C 1S 0.01338 0.00000 0.00000 -0.03074 0.01551
|
|
16 2S 0.23190 0.00000 0.00000 -0.87285 0.43190
|
|
17 3S -2.63739 0.00000 0.00000 3.73599 -1.92947
|
|
18 4PX 0.00000 -0.08790 -0.01358 0.00000 0.00000
|
|
19 4PY 0.16700 0.00000 0.00000 -0.10809 -0.06367
|
|
20 4PZ 0.15198 0.00000 0.00000 -0.06005 0.05719
|
|
21 5PX 0.00000 0.36694 -0.01251 0.00000 0.00000
|
|
22 5PY 0.20616 0.00000 0.00000 0.96868 2.02075
|
|
23 5PZ -2.46671 0.00000 0.00000 0.88034 0.36340
|
|
24 6D 0 -0.11446 0.00000 0.00000 0.12067 -0.02093
|
|
25 6D+1 0.00000 -0.03347 -0.30781 0.00000 0.00000
|
|
26 6D-1 0.14098 0.00000 0.00000 0.03567 0.03473
|
|
27 6D+2 -0.07977 0.00000 0.00000 0.08586 -0.03077
|
|
28 6D-2 0.00000 -0.01153 -0.17150 0.00000 0.00000
|
|
29 3 C 1S 0.01338 0.00000 0.00000 0.03074 0.01551
|
|
30 2S 0.23190 0.00000 0.00000 0.87285 0.43190
|
|
31 3S -2.63739 0.00000 0.00000 -3.73599 -1.92947
|
|
32 4PX 0.00000 -0.08790 0.01358 0.00000 0.00000
|
|
33 4PY -0.16700 0.00000 0.00000 -0.10809 0.06367
|
|
34 4PZ 0.15198 0.00000 0.00000 0.06005 0.05719
|
|
35 5PX 0.00000 0.36694 0.01251 0.00000 0.00000
|
|
36 5PY -0.20616 0.00000 0.00000 0.96868 -2.02075
|
|
37 5PZ -2.46671 0.00000 0.00000 -0.88034 0.36340
|
|
38 6D 0 -0.11446 0.00000 0.00000 -0.12067 -0.02093
|
|
39 6D+1 0.00000 -0.03347 0.30781 0.00000 0.00000
|
|
40 6D-1 -0.14098 0.00000 0.00000 0.03567 -0.03473
|
|
41 6D+2 -0.07977 0.00000 0.00000 -0.08586 -0.03077
|
|
42 6D-2 0.00000 0.01153 -0.17150 0.00000 0.00000
|
|
43 4 C 1S -0.01890 0.00000 0.00000 0.02995 0.00428
|
|
44 2S -0.22024 0.00000 0.00000 0.76338 -0.01039
|
|
45 3S 3.72417 0.00000 0.00000 -3.32261 0.01936
|
|
46 4PX 0.00000 0.11658 0.08076 0.00000 0.00000
|
|
47 4PY -0.30938 0.00000 0.00000 0.09301 0.10256
|
|
48 4PZ 0.28179 0.00000 0.00000 -0.09374 0.16655
|
|
49 5PX 0.00000 -0.66370 -0.00161 0.00000 0.00000
|
|
50 5PY -0.48810 0.00000 0.00000 -1.04750 -1.87225
|
|
51 5PZ -2.33510 0.00000 0.00000 0.95623 -0.76038
|
|
52 6D 0 0.03936 0.00000 0.00000 -0.12087 0.12261
|
|
53 6D+1 0.00000 -0.04092 0.29126 0.00000 0.00000
|
|
54 6D-1 0.04788 0.00000 0.00000 0.05454 0.10018
|
|
55 6D+2 -0.16093 0.00000 0.00000 -0.07361 0.00766
|
|
56 6D-2 0.00000 0.08890 -0.12851 0.00000 0.00000
|
|
57 5 C 1S -0.01890 0.00000 0.00000 -0.02995 0.00428
|
|
58 2S -0.22024 0.00000 0.00000 -0.76338 -0.01039
|
|
59 3S 3.72417 0.00000 0.00000 3.32261 0.01936
|
|
60 4PX 0.00000 0.11658 -0.08076 0.00000 0.00000
|
|
61 4PY 0.30938 0.00000 0.00000 0.09301 -0.10256
|
|
62 4PZ 0.28179 0.00000 0.00000 0.09374 0.16655
|
|
63 5PX 0.00000 -0.66370 0.00161 0.00000 0.00000
|
|
64 5PY 0.48810 0.00000 0.00000 -1.04750 1.87225
|
|
65 5PZ -2.33510 0.00000 0.00000 -0.95623 -0.76038
|
|
66 6D 0 0.03936 0.00000 0.00000 0.12087 0.12261
|
|
67 6D+1 0.00000 -0.04092 -0.29126 0.00000 0.00000
|
|
68 6D-1 -0.04788 0.00000 0.00000 0.05454 -0.10018
|
|
69 6D+2 -0.16093 0.00000 0.00000 0.07361 0.00766
|
|
70 6D-2 0.00000 -0.08890 -0.12851 0.00000 0.00000
|
|
71 6 N 1S 0.06407 0.00000 0.00000 0.00000 0.01955
|
|
72 2S -0.18170 0.00000 0.00000 0.00000 -0.16992
|
|
73 3S -0.91717 0.00000 0.00000 0.00000 -1.03986
|
|
74 4PX 0.00000 -1.00077 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 -0.03114 0.00000
|
|
76 4PZ -0.32544 0.00000 0.00000 0.00000 0.33119
|
|
77 5PX 0.00000 1.56754 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.30328 0.00000
|
|
79 5PZ 1.81414 0.00000 0.00000 0.00000 0.05480
|
|
80 6D 0 0.02594 0.00000 0.00000 0.00000 -0.04928
|
|
81 6D+1 0.00000 0.05199 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 -0.04203 0.00000
|
|
83 6D+2 -0.02848 0.00000 0.00000 0.00000 0.04053
|
|
84 6D-2 0.00000 0.00000 0.10404 0.00000 0.00000
|
|
85 7 H 1S 0.23140 0.00000 0.00000 0.00000 -0.72063
|
|
86 2S 0.46934 0.00000 0.00000 0.00000 -0.74212
|
|
87 3PX 0.00000 -0.03013 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 -0.03622 0.00000
|
|
89 3PZ 0.06665 0.00000 0.00000 0.00000 -0.05515
|
|
90 8 H 1S -0.25514 0.00000 0.00000 -0.43685 -0.29526
|
|
91 2S -0.24353 0.00000 0.00000 -0.58255 -0.34632
|
|
92 3PX 0.00000 0.04853 -0.01916 0.00000 0.00000
|
|
93 3PY -0.07683 0.00000 0.00000 0.06839 -0.01531
|
|
94 3PZ 0.04793 0.00000 0.00000 -0.02319 0.09691
|
|
95 9 H 1S -0.25514 0.00000 0.00000 0.43685 -0.29526
|
|
96 2S -0.24353 0.00000 0.00000 0.58255 -0.34632
|
|
97 3PX 0.00000 0.04853 0.01916 0.00000 0.00000
|
|
98 3PY 0.07683 0.00000 0.00000 0.06839 0.01531
|
|
99 3PZ 0.04793 0.00000 0.00000 0.02319 0.09691
|
|
100 10 H 1S 0.09997 0.00000 0.00000 0.41957 0.54097
|
|
101 2S 0.25411 0.00000 0.00000 0.50674 0.71717
|
|
102 3PX 0.00000 -0.06873 0.05547 0.00000 0.00000
|
|
103 3PY 0.08682 0.00000 0.00000 -0.05371 0.00884
|
|
104 3PZ 0.05398 0.00000 0.00000 -0.00597 0.02034
|
|
105 11 H 1S 0.09997 0.00000 0.00000 -0.41957 0.54097
|
|
106 2S 0.25411 0.00000 0.00000 -0.50674 0.71717
|
|
107 3PX 0.00000 -0.06873 -0.05547 0.00000 0.00000
|
|
108 3PY -0.08682 0.00000 0.00000 -0.05371 -0.00884
|
|
109 3PZ 0.05398 0.00000 0.00000 0.00597 0.02034
|
|
61 62 63 64 65
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.22472 1.24567 1.27507 1.31457 1.34709
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00135 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.53497 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.27308 0.00000
|
|
4 4PX 0.00000 0.00000 -0.22242 0.00000 0.00000
|
|
5 4PY -0.09543 0.00000 0.00000 0.00000 0.03466
|
|
6 4PZ 0.00000 0.00000 0.00000 0.13017 0.00000
|
|
7 5PX 0.00000 0.00000 0.24984 0.00000 0.00000
|
|
8 5PY 2.98476 0.00000 0.00000 0.00000 -1.19689
|
|
9 5PZ 0.00000 0.00000 0.00000 2.02636 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.13096 0.00000
|
|
11 6D+1 0.00000 0.00000 0.41121 0.00000 0.00000
|
|
12 6D-1 0.03823 0.00000 0.00000 0.00000 -0.28028
|
|
13 6D+2 0.00000 0.00000 0.00000 0.07606 0.00000
|
|
14 6D-2 0.00000 -0.08067 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00766 0.00000 0.00000 -0.00567 -0.01867
|
|
16 2S -0.10800 0.00000 0.00000 -0.67070 -0.55201
|
|
17 3S -1.34220 0.00000 0.00000 1.60966 1.45929
|
|
18 4PX 0.00000 0.17183 0.00105 0.00000 0.00000
|
|
19 4PY 0.08909 0.00000 0.00000 0.08873 0.27565
|
|
20 4PZ -0.23498 0.00000 0.00000 -0.00668 0.01317
|
|
21 5PX 0.00000 -0.18821 0.03275 0.00000 0.00000
|
|
22 5PY 0.56619 0.00000 0.00000 1.53871 -3.09692
|
|
23 5PZ 2.51121 0.00000 0.00000 -0.37924 0.27202
|
|
24 6D 0 -0.07260 0.00000 0.00000 0.06458 0.00535
|
|
25 6D+1 0.00000 -0.13729 -0.13811 0.00000 0.00000
|
|
26 6D-1 -0.02653 0.00000 0.00000 0.12700 -0.10274
|
|
27 6D+2 0.05603 0.00000 0.00000 0.10076 0.00817
|
|
28 6D-2 0.00000 0.33846 -0.13689 0.00000 0.00000
|
|
29 3 C 1S -0.00766 0.00000 0.00000 -0.00567 0.01867
|
|
30 2S 0.10800 0.00000 0.00000 -0.67070 0.55201
|
|
31 3S 1.34220 0.00000 0.00000 1.60966 -1.45929
|
|
32 4PX 0.00000 -0.17183 0.00105 0.00000 0.00000
|
|
33 4PY 0.08909 0.00000 0.00000 -0.08873 0.27565
|
|
34 4PZ 0.23498 0.00000 0.00000 -0.00668 -0.01317
|
|
35 5PX 0.00000 0.18821 0.03275 0.00000 0.00000
|
|
36 5PY 0.56619 0.00000 0.00000 -1.53871 -3.09692
|
|
37 5PZ -2.51121 0.00000 0.00000 -0.37924 -0.27202
|
|
38 6D 0 0.07260 0.00000 0.00000 0.06458 -0.00535
|
|
39 6D+1 0.00000 0.13729 -0.13811 0.00000 0.00000
|
|
40 6D-1 -0.02653 0.00000 0.00000 -0.12700 -0.10274
|
|
41 6D+2 -0.05603 0.00000 0.00000 0.10076 -0.00817
|
|
42 6D-2 0.00000 0.33846 0.13689 0.00000 0.00000
|
|
43 4 C 1S 0.01026 0.00000 0.00000 0.00761 0.00609
|
|
44 2S -0.26385 0.00000 0.00000 0.55060 -0.04566
|
|
45 3S 0.19146 0.00000 0.00000 -1.37401 -3.49602
|
|
46 4PX 0.00000 0.13289 0.09232 0.00000 0.00000
|
|
47 4PY 0.29931 0.00000 0.00000 0.01334 0.12712
|
|
48 4PZ -0.02223 0.00000 0.00000 -0.20758 -0.02612
|
|
49 5PX 0.00000 -0.16730 -0.17830 0.00000 0.00000
|
|
50 5PY -2.57082 0.00000 0.00000 -0.82240 2.66887
|
|
51 5PZ 0.87281 0.00000 0.00000 0.68966 -1.43948
|
|
52 6D 0 -0.11473 0.00000 0.00000 -0.02416 -0.03574
|
|
53 6D+1 0.00000 0.17420 0.28031 0.00000 0.00000
|
|
54 6D-1 -0.17186 0.00000 0.00000 0.03720 0.19921
|
|
55 6D+2 -0.11114 0.00000 0.00000 0.01282 0.23719
|
|
56 6D-2 0.00000 0.25178 0.18014 0.00000 0.00000
|
|
57 5 C 1S -0.01026 0.00000 0.00000 0.00761 -0.00609
|
|
58 2S 0.26385 0.00000 0.00000 0.55060 0.04566
|
|
59 3S -0.19146 0.00000 0.00000 -1.37401 3.49602
|
|
60 4PX 0.00000 -0.13289 0.09232 0.00000 0.00000
|
|
61 4PY 0.29931 0.00000 0.00000 -0.01334 0.12712
|
|
62 4PZ 0.02223 0.00000 0.00000 -0.20758 0.02612
|
|
63 5PX 0.00000 0.16730 -0.17830 0.00000 0.00000
|
|
64 5PY -2.57082 0.00000 0.00000 0.82240 2.66887
|
|
65 5PZ -0.87281 0.00000 0.00000 0.68966 1.43948
|
|
66 6D 0 0.11473 0.00000 0.00000 -0.02416 0.03574
|
|
67 6D+1 0.00000 -0.17420 0.28031 0.00000 0.00000
|
|
68 6D-1 -0.17186 0.00000 0.00000 -0.03720 0.19921
|
|
69 6D+2 0.11114 0.00000 0.00000 0.01282 -0.23719
|
|
70 6D-2 0.00000 0.25178 -0.18014 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.00000 0.00281 0.00000
|
|
72 2S 0.00000 0.00000 0.00000 0.06914 0.00000
|
|
73 3S 0.00000 0.00000 0.00000 -0.50471 0.00000
|
|
74 4PX 0.00000 0.00000 0.01251 0.00000 0.00000
|
|
75 4PY 0.57935 0.00000 0.00000 0.00000 -0.37629
|
|
76 4PZ 0.00000 0.00000 0.00000 0.34045 0.00000
|
|
77 5PX 0.00000 0.00000 0.08199 0.00000 0.00000
|
|
78 5PY -1.95518 0.00000 0.00000 0.00000 3.73912
|
|
79 5PZ 0.00000 0.00000 0.00000 -0.55345 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00803 0.00000
|
|
81 6D+1 0.00000 0.00000 0.08143 0.00000 0.00000
|
|
82 6D-1 0.09649 0.00000 0.00000 0.00000 0.00102
|
|
83 6D+2 0.00000 0.00000 0.00000 -0.01846 0.00000
|
|
84 6D-2 0.00000 0.01602 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.70631 0.00000
|
|
86 2S 0.00000 0.00000 0.00000 0.84776 0.00000
|
|
87 3PX 0.00000 0.00000 -0.32967 0.00000 0.00000
|
|
88 3PY 0.05231 0.00000 0.00000 0.00000 0.07724
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.08285 0.00000
|
|
90 8 H 1S 0.40912 0.00000 0.00000 -0.58738 0.58743
|
|
91 2S 0.40626 0.00000 0.00000 -0.74434 0.83345
|
|
92 3PX 0.00000 0.23778 -0.01379 0.00000 0.00000
|
|
93 3PY 0.02071 0.00000 0.00000 -0.02406 0.05330
|
|
94 3PZ 0.01947 0.00000 0.00000 0.00960 -0.03894
|
|
95 9 H 1S -0.40912 0.00000 0.00000 -0.58738 -0.58743
|
|
96 2S -0.40626 0.00000 0.00000 -0.74434 -0.83345
|
|
97 3PX 0.00000 -0.23778 -0.01379 0.00000 0.00000
|
|
98 3PY 0.02071 0.00000 0.00000 0.02406 0.05330
|
|
99 3PZ -0.01947 0.00000 0.00000 0.00960 0.03894
|
|
100 10 H 1S 0.51135 0.00000 0.00000 0.28370 0.01348
|
|
101 2S 0.51552 0.00000 0.00000 0.30787 -0.15480
|
|
102 3PX 0.00000 0.17832 0.20133 0.00000 0.00000
|
|
103 3PY 0.06216 0.00000 0.00000 -0.02697 -0.04256
|
|
104 3PZ -0.05361 0.00000 0.00000 0.04859 -0.02043
|
|
105 11 H 1S -0.51135 0.00000 0.00000 0.28370 -0.01348
|
|
106 2S -0.51552 0.00000 0.00000 0.30787 0.15480
|
|
107 3PX 0.00000 -0.17832 0.20133 0.00000 0.00000
|
|
108 3PY 0.06216 0.00000 0.00000 0.02697 -0.04256
|
|
109 3PZ 0.05361 0.00000 0.00000 0.04859 0.02043
|
|
66 67 68 69 70
|
|
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.37207 1.43832 1.49972 1.50933 1.56188
|
|
1 1 C 1S 0.00000 0.00000 -0.08475 0.04459 0.00000
|
|
2 2S 0.00000 0.00000 -1.05757 0.49401 0.00000
|
|
3 3S 0.00000 0.00000 6.83649 -6.25234 0.00000
|
|
4 4PX 0.00000 0.08147 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.31626
|
|
6 4PZ 0.00000 0.00000 -0.19497 -0.07914 0.00000
|
|
7 5PX 0.00000 -0.08573 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.02264
|
|
9 5PZ 0.00000 0.00000 4.91726 -4.51367 0.00000
|
|
10 6D 0 0.00000 0.00000 0.35160 0.15370 0.00000
|
|
11 6D+1 0.00000 0.05405 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.13606
|
|
13 6D+2 0.00000 0.00000 -0.09850 -0.13354 0.00000
|
|
14 6D-2 0.26567 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.03121 -0.07435 -0.04274
|
|
16 2S 0.00000 0.00000 0.43568 -0.88155 -0.41531
|
|
17 3S 0.00000 0.00000 -5.02140 6.60973 3.65226
|
|
18 4PX -0.12289 -0.09777 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.13764 0.01485 0.07633
|
|
20 4PZ 0.00000 0.00000 0.09933 -0.14223 0.09854
|
|
21 5PX 0.15750 0.29310 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 2.89098 -2.83636 -2.57658
|
|
23 5PZ 0.00000 0.00000 -1.46109 1.71502 1.87311
|
|
24 6D 0 0.00000 0.00000 0.15660 0.02631 0.01808
|
|
25 6D+1 0.00878 0.36824 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.14449 -0.08410 -0.10953
|
|
27 6D+2 0.00000 0.00000 -0.08658 -0.37906 -0.02488
|
|
28 6D-2 -0.15342 0.00949 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 0.00000 0.03121 -0.07435 0.04274
|
|
30 2S 0.00000 0.00000 0.43568 -0.88155 0.41531
|
|
31 3S 0.00000 0.00000 -5.02140 6.60973 -3.65226
|
|
32 4PX 0.12289 -0.09777 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.00000 -0.13764 -0.01485 0.07633
|
|
34 4PZ 0.00000 0.00000 0.09933 -0.14223 -0.09854
|
|
35 5PX -0.15750 0.29310 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -2.89098 2.83636 -2.57658
|
|
37 5PZ 0.00000 0.00000 -1.46109 1.71502 -1.87311
|
|
38 6D 0 0.00000 0.00000 0.15660 0.02631 -0.01808
|
|
39 6D+1 -0.00878 0.36824 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.14449 0.08410 -0.10953
|
|
41 6D+2 0.00000 0.00000 -0.08658 -0.37906 0.02488
|
|
42 6D-2 -0.15342 -0.00949 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.00000 -0.02527 -0.00213 0.05030
|
|
44 2S 0.00000 0.00000 -0.22567 -0.05511 0.73255
|
|
45 3S 0.00000 0.00000 2.32668 -2.70920 -2.64040
|
|
46 4PX 0.08746 -0.07300 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 0.06602 0.11359 -0.28520
|
|
48 4PZ 0.00000 0.00000 -0.12000 0.09345 0.11341
|
|
49 5PX -0.24937 -0.42353 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 0.04808 0.92427 2.47363
|
|
51 5PZ 0.00000 0.00000 -0.48997 1.76471 2.97493
|
|
52 6D 0 0.00000 0.00000 0.18648 -0.09105 -0.08591
|
|
53 6D+1 -0.13865 -0.16328 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.15084 0.10321 -0.25708
|
|
55 6D+2 0.00000 0.00000 -0.19313 -0.25377 -0.13797
|
|
56 6D-2 0.42000 0.46069 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00000 -0.02527 -0.00213 -0.05030
|
|
58 2S 0.00000 0.00000 -0.22567 -0.05511 -0.73255
|
|
59 3S 0.00000 0.00000 2.32668 -2.70920 2.64040
|
|
60 4PX -0.08746 -0.07300 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.06602 -0.11359 -0.28520
|
|
62 4PZ 0.00000 0.00000 -0.12000 0.09345 -0.11341
|
|
63 5PX 0.24937 -0.42353 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 -0.04808 -0.92427 2.47363
|
|
65 5PZ 0.00000 0.00000 -0.48997 1.76471 -2.97493
|
|
66 6D 0 0.00000 0.00000 0.18648 -0.09105 0.08591
|
|
67 6D+1 0.13865 -0.16328 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.15084 -0.10321 -0.25708
|
|
69 6D+2 0.00000 0.00000 -0.19313 -0.25377 0.13797
|
|
70 6D-2 0.42000 -0.46069 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 -0.00426 -0.01972 0.00000
|
|
72 2S 0.00000 0.00000 -0.47029 0.26266 0.00000
|
|
73 3S 0.00000 0.00000 0.38279 0.37473 0.00000
|
|
74 4PX 0.00000 0.12063 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 0.19975
|
|
76 4PZ 0.00000 0.00000 0.06589 0.19388 0.00000
|
|
77 5PX 0.00000 0.62041 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 -1.46399
|
|
79 5PZ 0.00000 0.00000 -0.32755 -0.71780 0.00000
|
|
80 6D 0 0.00000 0.00000 -0.02694 0.14101 0.00000
|
|
81 6D+1 0.00000 0.23322 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.11178
|
|
83 6D+2 0.00000 0.00000 0.01862 -0.09393 0.00000
|
|
84 6D-2 -0.17449 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.26725 -0.71445 0.00000
|
|
86 2S 0.00000 0.00000 1.22275 -1.03212 0.00000
|
|
87 3PX 0.00000 0.05347 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.01282
|
|
89 3PZ 0.00000 0.00000 -0.12392 0.20435 0.00000
|
|
90 8 H 1S 0.00000 0.00000 -0.51053 -0.13173 0.43070
|
|
91 2S 0.00000 0.00000 -0.69268 0.65466 0.90142
|
|
92 3PX -0.20689 -0.18113 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.17512 0.08604 0.12746
|
|
94 3PZ 0.00000 0.00000 0.03902 0.01435 -0.06332
|
|
95 9 H 1S 0.00000 0.00000 -0.51053 -0.13173 -0.43070
|
|
96 2S 0.00000 0.00000 -0.69268 0.65466 -0.90142
|
|
97 3PX 0.20689 -0.18113 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.17512 -0.08604 0.12746
|
|
99 3PZ 0.00000 0.00000 0.03902 0.01435 0.06332
|
|
100 10 H 1S 0.00000 0.00000 -0.43369 -0.44845 -0.67000
|
|
101 2S 0.00000 0.00000 -0.14764 -0.32458 -1.13701
|
|
102 3PX 0.26137 0.06924 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.01196 -0.14056 -0.11237
|
|
104 3PZ 0.00000 0.00000 -0.07346 0.07029 -0.08868
|
|
105 11 H 1S 0.00000 0.00000 -0.43369 -0.44845 0.67000
|
|
106 2S 0.00000 0.00000 -0.14764 -0.32458 1.13701
|
|
107 3PX -0.26137 0.06924 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 -0.01196 0.14056 -0.11237
|
|
109 3PZ 0.00000 0.00000 -0.07346 0.07029 0.08868
|
|
71 72 73 74 75
|
|
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.74368 1.74711 1.74822 1.76940 1.84412
|
|
1 1 C 1S 0.00000 0.03292 0.00000 0.00000 0.02916
|
|
2 2S 0.00000 0.64524 0.00000 0.00000 -0.12280
|
|
3 3S 0.00000 -3.34199 0.00000 0.00000 -1.85300
|
|
4 4PX 0.18044 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.09374 0.00000 0.00000
|
|
6 4PZ 0.00000 0.09714 0.00000 0.00000 -0.16265
|
|
7 5PX 1.03072 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.20381 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.99166 0.00000 0.00000 -0.86248
|
|
10 6D 0 0.00000 0.15950 0.00000 0.00000 0.08097
|
|
11 6D+1 0.37309 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.31514 0.00000 0.00000
|
|
13 6D+2 0.00000 0.25951 0.00000 0.00000 0.13951
|
|
14 6D-2 0.00000 0.00000 0.00000 0.57969 0.00000
|
|
15 2 C 1S 0.00000 -0.01809 0.00014 0.00000 -0.01945
|
|
16 2S 0.00000 -0.00167 -0.12216 0.00000 0.14698
|
|
17 3S 0.00000 2.98260 0.02285 0.00000 2.14748
|
|
18 4PX -0.10362 0.00000 0.00000 -0.21484 0.00000
|
|
19 4PY 0.00000 -0.03806 0.20341 0.00000 -0.11743
|
|
20 4PZ 0.00000 0.06921 0.23008 0.00000 0.04908
|
|
21 5PX -0.82394 0.00000 0.00000 -0.52094 0.00000
|
|
22 5PY 0.00000 -1.47569 -0.36731 0.00000 -0.60473
|
|
23 5PZ 0.00000 0.70592 -0.56178 0.00000 0.18878
|
|
24 6D 0 0.00000 -0.17639 -0.25499 0.00000 -0.21708
|
|
25 6D+1 0.10163 0.00000 0.00000 -0.28278 0.00000
|
|
26 6D-1 0.00000 -0.21460 0.11655 0.00000 0.06223
|
|
27 6D+2 0.00000 0.04242 -0.15777 0.00000 -0.08923
|
|
28 6D-2 0.37530 0.00000 0.00000 0.17421 0.00000
|
|
29 3 C 1S 0.00000 -0.01809 -0.00014 0.00000 -0.01945
|
|
30 2S 0.00000 -0.00167 0.12216 0.00000 0.14698
|
|
31 3S 0.00000 2.98260 -0.02285 0.00000 2.14748
|
|
32 4PX -0.10362 0.00000 0.00000 0.21484 0.00000
|
|
33 4PY 0.00000 0.03806 0.20341 0.00000 0.11743
|
|
34 4PZ 0.00000 0.06921 -0.23008 0.00000 0.04908
|
|
35 5PX -0.82394 0.00000 0.00000 0.52094 0.00000
|
|
36 5PY 0.00000 1.47569 -0.36731 0.00000 0.60473
|
|
37 5PZ 0.00000 0.70592 0.56178 0.00000 0.18878
|
|
38 6D 0 0.00000 -0.17639 0.25499 0.00000 -0.21708
|
|
39 6D+1 0.10163 0.00000 0.00000 0.28278 0.00000
|
|
40 6D-1 0.00000 0.21460 0.11655 0.00000 -0.06223
|
|
41 6D+2 0.00000 0.04242 0.15777 0.00000 -0.08923
|
|
42 6D-2 -0.37530 0.00000 0.00000 0.17421 0.00000
|
|
43 4 C 1S 0.00000 0.03102 -0.01045 0.00000 0.00013
|
|
44 2S 0.00000 0.29637 0.10946 0.00000 0.35115
|
|
45 3S 0.00000 -3.03097 -0.05494 0.00000 -0.64577
|
|
46 4PX -0.00910 0.00000 0.00000 0.11105 0.00000
|
|
47 4PY 0.00000 0.20099 0.00717 0.00000 -0.13637
|
|
48 4PZ 0.00000 -0.14725 -0.13229 0.00000 -0.04586
|
|
49 5PX 0.39161 0.00000 0.00000 0.47084 0.00000
|
|
50 5PY 0.00000 1.48641 -0.15849 0.00000 -0.33548
|
|
51 5PZ 0.00000 0.58169 0.01135 0.00000 1.47401
|
|
52 6D 0 0.00000 -0.21482 -0.22557 0.00000 -0.23649
|
|
53 6D+1 -0.24250 0.00000 0.00000 -0.43879 0.00000
|
|
54 6D-1 0.00000 0.37949 -0.02688 0.00000 -0.17925
|
|
55 6D+2 0.00000 0.33327 -0.17172 0.00000 -0.19150
|
|
56 6D-2 0.06092 0.00000 0.00000 0.07626 0.00000
|
|
57 5 C 1S 0.00000 0.03102 0.01045 0.00000 0.00013
|
|
58 2S 0.00000 0.29637 -0.10946 0.00000 0.35115
|
|
59 3S 0.00000 -3.03097 0.05494 0.00000 -0.64577
|
|
60 4PX -0.00910 0.00000 0.00000 -0.11105 0.00000
|
|
61 4PY 0.00000 -0.20099 0.00717 0.00000 0.13637
|
|
62 4PZ 0.00000 -0.14725 0.13229 0.00000 -0.04586
|
|
63 5PX 0.39161 0.00000 0.00000 -0.47084 0.00000
|
|
64 5PY 0.00000 -1.48641 -0.15849 0.00000 0.33548
|
|
65 5PZ 0.00000 0.58169 -0.01135 0.00000 1.47401
|
|
66 6D 0 0.00000 -0.21482 0.22557 0.00000 -0.23649
|
|
67 6D+1 -0.24250 0.00000 0.00000 0.43879 0.00000
|
|
68 6D-1 0.00000 -0.37949 -0.02688 0.00000 0.17925
|
|
69 6D+2 0.00000 0.33327 0.17172 0.00000 -0.19150
|
|
70 6D-2 -0.06092 0.00000 0.00000 0.07626 0.00000
|
|
71 6 N 1S 0.00000 -0.06776 0.00000 0.00000 0.03995
|
|
72 2S 0.00000 -0.80287 0.00000 0.00000 -0.00938
|
|
73 3S 0.00000 4.35298 0.00000 0.00000 -1.56144
|
|
74 4PX 0.14213 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 -0.42784 0.00000 0.00000
|
|
76 4PZ 0.00000 -0.20533 0.00000 0.00000 0.40540
|
|
77 5PX -0.22163 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.70127 0.00000 0.00000
|
|
79 5PZ 0.00000 -1.17885 0.00000 0.00000 -0.30076
|
|
80 6D 0 0.00000 0.02487 0.00000 0.00000 -0.04596
|
|
81 6D+1 -0.01772 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.01178 0.00000 0.00000
|
|
83 6D+2 0.00000 0.14847 0.00000 0.00000 0.00988
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.17378 0.00000
|
|
85 7 H 1S 0.00000 -0.31304 0.00000 0.00000 -0.07787
|
|
86 2S 0.00000 -0.34197 0.00000 0.00000 -0.17015
|
|
87 3PX -0.51783 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 -0.28350 0.00000 0.00000
|
|
89 3PZ 0.00000 0.13805 0.00000 0.00000 0.11848
|
|
90 8 H 1S 0.00000 -0.09340 -0.04847 0.00000 -0.10949
|
|
91 2S 0.00000 0.39681 0.03615 0.00000 0.17361
|
|
92 3PX 0.39072 0.00000 0.00000 0.26803 0.00000
|
|
93 3PY 0.00000 -0.05469 0.05050 0.00000 0.13027
|
|
94 3PZ 0.00000 0.02706 0.19199 0.00000 0.18860
|
|
95 9 H 1S 0.00000 -0.09340 0.04847 0.00000 -0.10949
|
|
96 2S 0.00000 0.39681 -0.03615 0.00000 0.17361
|
|
97 3PX 0.39072 0.00000 0.00000 -0.26803 0.00000
|
|
98 3PY 0.00000 0.05469 0.05050 0.00000 -0.13027
|
|
99 3PZ 0.00000 0.02706 -0.19199 0.00000 0.18860
|
|
100 10 H 1S 0.00000 -0.16127 -0.02006 0.00000 -0.05599
|
|
101 2S 0.00000 -0.17862 0.13378 0.00000 -0.12255
|
|
102 3PX -0.14960 0.00000 0.00000 -0.31232 0.00000
|
|
103 3PY 0.00000 -0.08737 0.17403 0.00000 0.29094
|
|
104 3PZ 0.00000 -0.03927 -0.29966 0.00000 -0.45496
|
|
105 11 H 1S 0.00000 -0.16127 0.02006 0.00000 -0.05599
|
|
106 2S 0.00000 -0.17862 -0.13378 0.00000 -0.12255
|
|
107 3PX -0.14960 0.00000 0.00000 0.31232 0.00000
|
|
108 3PY 0.00000 0.08737 0.17403 0.00000 -0.29094
|
|
109 3PZ 0.00000 -0.03927 0.29966 0.00000 -0.45496
|
|
76 77 78 79 80
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.84550 1.88947 1.89999 1.91163 1.92276
|
|
1 1 C 1S 0.00000 0.00000 -0.00125 0.00000 0.02790
|
|
2 2S 0.00000 0.00000 0.53108 0.00000 0.55603
|
|
3 3S 0.00000 0.00000 1.49581 0.00000 -0.32729
|
|
4 4PX 0.00000 -0.06224 0.00000 0.00000 0.00000
|
|
5 4PY 0.20787 0.00000 0.00000 0.25586 0.00000
|
|
6 4PZ 0.00000 0.00000 0.26340 0.00000 0.07441
|
|
7 5PX 0.00000 -0.07222 0.00000 0.00000 0.00000
|
|
8 5PY -1.07871 0.00000 0.00000 0.51507 0.00000
|
|
9 5PZ 0.00000 0.00000 -1.66816 0.00000 -0.13811
|
|
10 6D 0 0.00000 0.00000 0.15163 0.00000 -0.38806
|
|
11 6D+1 0.00000 0.37288 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.32356 0.00000 0.00000 0.06711 0.00000
|
|
13 6D+2 0.00000 0.00000 0.11928 0.00000 0.27234
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.01855 0.00000 -0.01088 -0.01319 0.01530
|
|
16 2S 0.28899 0.00000 -0.15274 -0.58435 0.44218
|
|
17 3S 1.46449 0.00000 2.01633 0.00180 -0.50078
|
|
18 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000
|
|
19 4PY -0.12782 0.00000 -0.03870 0.18431 -0.04741
|
|
20 4PZ 0.15526 0.00000 -0.11055 0.00646 0.18580
|
|
21 5PX 0.00000 0.01088 0.00000 0.00000 0.00000
|
|
22 5PY 0.78790 0.00000 0.67804 -0.13134 0.24686
|
|
23 5PZ 0.28241 0.00000 2.37354 0.29021 -0.21136
|
|
24 6D 0 0.09996 0.00000 0.08767 -0.00977 -0.06757
|
|
25 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.16925 0.00000 -0.29477 -0.24520 0.11260
|
|
27 6D+2 -0.02605 0.00000 0.08070 -0.29962 0.14352
|
|
28 6D-2 0.00000 -0.17273 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.01855 0.00000 -0.01088 0.01319 0.01530
|
|
30 2S -0.28899 0.00000 -0.15274 0.58435 0.44218
|
|
31 3S -1.46449 0.00000 2.01633 -0.00180 -0.50078
|
|
32 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000
|
|
33 4PY -0.12782 0.00000 0.03870 0.18431 0.04741
|
|
34 4PZ -0.15526 0.00000 -0.11055 -0.00646 0.18580
|
|
35 5PX 0.00000 0.01088 0.00000 0.00000 0.00000
|
|
36 5PY 0.78790 0.00000 -0.67804 -0.13134 -0.24686
|
|
37 5PZ -0.28241 0.00000 2.37354 -0.29021 -0.21136
|
|
38 6D 0 -0.09996 0.00000 0.08767 0.00977 -0.06757
|
|
39 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.16925 0.00000 0.29477 -0.24520 -0.11260
|
|
41 6D+2 0.02605 0.00000 0.08070 0.29962 0.14352
|
|
42 6D-2 0.00000 0.17273 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00231 0.00000 0.01526 -0.02029 -0.02042
|
|
44 2S -0.25039 0.00000 0.06266 -0.37182 -0.33775
|
|
45 3S 0.20904 0.00000 -2.06624 0.70233 1.05349
|
|
46 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000
|
|
47 4PY -0.01343 0.00000 -0.03044 0.06067 -0.09428
|
|
48 4PZ 0.23775 0.00000 0.12040 -0.00046 0.13837
|
|
49 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000
|
|
50 5PY -1.17214 0.00000 -1.07972 -0.21260 -0.18052
|
|
51 5PZ 1.00750 0.00000 1.34793 -0.03638 0.08366
|
|
52 6D 0 -0.18023 0.00000 0.04087 0.10540 -0.07325
|
|
53 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
54 6D-1 0.05409 0.00000 -0.18825 0.21648 0.23440
|
|
55 6D+2 -0.24686 0.00000 -0.06104 -0.27099 -0.32476
|
|
56 6D-2 0.00000 -0.18355 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.00231 0.00000 0.01526 0.02029 -0.02042
|
|
58 2S 0.25039 0.00000 0.06266 0.37182 -0.33775
|
|
59 3S -0.20904 0.00000 -2.06624 -0.70233 1.05349
|
|
60 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000
|
|
61 4PY -0.01343 0.00000 0.03044 0.06067 0.09428
|
|
62 4PZ -0.23775 0.00000 0.12040 0.00046 0.13837
|
|
63 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000
|
|
64 5PY -1.17214 0.00000 1.07972 -0.21260 0.18052
|
|
65 5PZ -1.00750 0.00000 1.34793 0.03638 0.08366
|
|
66 6D 0 0.18023 0.00000 0.04087 -0.10540 -0.07325
|
|
67 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
68 6D-1 0.05409 0.00000 0.18825 0.21648 -0.23440
|
|
69 6D+2 0.24686 0.00000 -0.06104 0.27099 -0.32476
|
|
70 6D-2 0.00000 0.18355 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.02375 0.00000 0.01612
|
|
72 2S 0.00000 0.00000 0.29595 0.00000 0.14467
|
|
73 3S 0.00000 0.00000 -1.84027 0.00000 -1.02177
|
|
74 4PX 0.00000 -0.10516 0.00000 0.00000 0.00000
|
|
75 4PY -0.09082 0.00000 0.00000 0.29440 0.00000
|
|
76 4PZ 0.00000 0.00000 0.08765 0.00000 0.33988
|
|
77 5PX 0.00000 0.18954 0.00000 0.00000 0.00000
|
|
78 5PY -0.80514 0.00000 0.00000 -0.58736 0.00000
|
|
79 5PZ 0.00000 0.00000 0.01987 0.00000 -0.11314
|
|
80 6D 0 0.00000 0.00000 -0.18685 0.00000 0.31829
|
|
81 6D+1 0.00000 -0.08090 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.00513 0.00000 0.00000 0.06125 0.00000
|
|
83 6D+2 0.00000 0.00000 -0.06322 0.00000 -0.01119
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.64760 0.00000 0.26627
|
|
86 2S 0.00000 0.00000 -0.39853 0.00000 -0.14525
|
|
87 3PX 0.00000 0.56064 0.00000 0.00000 0.00000
|
|
88 3PY 0.45482 0.00000 0.00000 -0.36288 0.00000
|
|
89 3PZ 0.00000 0.00000 0.09880 0.00000 -0.21162
|
|
90 8 H 1S -0.37752 0.00000 -0.17619 -0.20776 0.09313
|
|
91 2S -0.11100 0.00000 0.15694 0.17945 -0.10614
|
|
92 3PX 0.00000 0.48819 0.00000 0.00000 0.00000
|
|
93 3PY -0.15530 0.00000 -0.28698 -0.23673 -0.05064
|
|
94 3PZ -0.22058 0.00000 -0.47284 0.01187 -0.23977
|
|
95 9 H 1S 0.37752 0.00000 -0.17619 0.20776 0.09313
|
|
96 2S 0.11100 0.00000 0.15694 -0.17945 -0.10614
|
|
97 3PX 0.00000 0.48819 0.00000 0.00000 0.00000
|
|
98 3PY -0.15530 0.00000 0.28698 -0.23673 0.05064
|
|
99 3PZ 0.22058 0.00000 -0.47284 -0.01187 -0.23977
|
|
100 10 H 1S -0.06363 0.00000 0.33735 -0.26798 -0.39314
|
|
101 2S 0.15286 0.00000 0.03974 0.11768 0.07914
|
|
102 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
|
|
103 3PY 0.12805 0.00000 0.13893 -0.26621 -0.12778
|
|
104 3PZ -0.41506 0.00000 -0.20266 0.05784 -0.12274
|
|
105 11 H 1S 0.06363 0.00000 0.33735 0.26798 -0.39314
|
|
106 2S -0.15286 0.00000 0.03974 -0.11768 0.07914
|
|
107 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
|
|
108 3PY 0.12805 0.00000 -0.13893 -0.26621 0.12778
|
|
109 3PZ 0.41506 0.00000 -0.20266 -0.05784 -0.12274
|
|
81 82 83 84 85
|
|
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.96997 1.99406 2.02176 2.02617 2.06663
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00752 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.46568 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -5.12836 0.00000
|
|
4 4PX 0.00000 -0.18174 0.00000 0.00000 0.23863
|
|
5 4PY 0.00000 0.00000 -0.00433 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00934 0.00000
|
|
7 5PX 0.00000 -0.02738 0.00000 0.00000 0.14051
|
|
8 5PY 0.00000 0.00000 4.59745 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -3.01994 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.19371 0.00000
|
|
11 6D+1 0.00000 0.41912 0.00000 0.00000 0.23332
|
|
12 6D-1 0.00000 0.00000 0.20787 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.49033 0.00000
|
|
14 6D-2 -0.15527 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.00667 -0.07444 0.00000
|
|
16 2S 0.00000 0.00000 -0.07122 -0.87303 0.00000
|
|
17 3S 0.00000 0.00000 -1.61497 6.07606 0.00000
|
|
18 4PX -0.11317 -0.03115 0.00000 0.00000 0.14393
|
|
19 4PY 0.00000 0.00000 0.14052 0.32251 0.00000
|
|
20 4PZ 0.00000 0.00000 0.10337 0.23867 0.00000
|
|
21 5PX -0.09211 -0.17808 0.00000 0.00000 0.07724
|
|
22 5PY 0.00000 0.00000 1.32493 -3.10473 0.00000
|
|
23 5PZ 0.00000 0.00000 3.50876 2.11752 0.00000
|
|
24 6D 0 0.00000 0.00000 0.37320 0.26763 0.00000
|
|
25 6D+1 0.06809 -0.05144 0.00000 0.00000 0.61254
|
|
26 6D-1 0.00000 0.00000 0.09567 0.00209 0.00000
|
|
27 6D+2 0.00000 0.00000 0.04504 -0.02488 0.00000
|
|
28 6D-2 -0.41754 -0.16634 0.00000 0.00000 0.36332
|
|
29 3 C 1S 0.00000 0.00000 0.00667 -0.07444 0.00000
|
|
30 2S 0.00000 0.00000 0.07122 -0.87303 0.00000
|
|
31 3S 0.00000 0.00000 1.61497 6.07606 0.00000
|
|
32 4PX 0.11317 -0.03115 0.00000 0.00000 0.14393
|
|
33 4PY 0.00000 0.00000 0.14052 -0.32251 0.00000
|
|
34 4PZ 0.00000 0.00000 -0.10337 0.23867 0.00000
|
|
35 5PX 0.09211 -0.17808 0.00000 0.00000 0.07724
|
|
36 5PY 0.00000 0.00000 1.32493 3.10473 0.00000
|
|
37 5PZ 0.00000 0.00000 -3.50876 2.11752 0.00000
|
|
38 6D 0 0.00000 0.00000 -0.37320 0.26763 0.00000
|
|
39 6D+1 -0.06809 -0.05144 0.00000 0.00000 0.61254
|
|
40 6D-1 0.00000 0.00000 0.09567 -0.00209 0.00000
|
|
41 6D+2 0.00000 0.00000 -0.04504 -0.02488 0.00000
|
|
42 6D-2 -0.41754 0.16634 0.00000 0.00000 -0.36332
|
|
43 4 C 1S 0.00000 0.00000 -0.00144 0.02452 0.00000
|
|
44 2S 0.00000 0.00000 -0.26386 -0.03572 0.00000
|
|
45 3S 0.00000 0.00000 -1.79536 -4.84602 0.00000
|
|
46 4PX -0.08404 0.13438 0.00000 0.00000 -0.09751
|
|
47 4PY 0.00000 0.00000 -0.05517 0.10095 0.00000
|
|
48 4PZ 0.00000 0.00000 0.40278 0.20021 0.00000
|
|
49 5PX -0.02947 0.35063 0.00000 0.00000 -0.05308
|
|
50 5PY 0.00000 0.00000 -1.45455 2.04386 0.00000
|
|
51 5PZ 0.00000 0.00000 0.98611 1.81197 0.00000
|
|
52 6D 0 0.00000 0.00000 -0.04711 -0.02062 0.00000
|
|
53 6D+1 -0.22110 0.20722 0.00000 0.00000 0.71115
|
|
54 6D-1 0.00000 0.00000 -0.22922 0.10154 0.00000
|
|
55 6D+2 0.00000 0.00000 -0.13712 0.07011 0.00000
|
|
56 6D-2 -0.31834 0.22776 0.00000 0.00000 -0.13101
|
|
57 5 C 1S 0.00000 0.00000 0.00144 0.02452 0.00000
|
|
58 2S 0.00000 0.00000 0.26386 -0.03572 0.00000
|
|
59 3S 0.00000 0.00000 1.79536 -4.84602 0.00000
|
|
60 4PX 0.08404 0.13438 0.00000 0.00000 -0.09751
|
|
61 4PY 0.00000 0.00000 -0.05517 -0.10095 0.00000
|
|
62 4PZ 0.00000 0.00000 -0.40278 0.20021 0.00000
|
|
63 5PX 0.02947 0.35063 0.00000 0.00000 -0.05308
|
|
64 5PY 0.00000 0.00000 -1.45455 -2.04386 0.00000
|
|
65 5PZ 0.00000 0.00000 -0.98611 1.81197 0.00000
|
|
66 6D 0 0.00000 0.00000 0.04711 -0.02062 0.00000
|
|
67 6D+1 0.22110 0.20722 0.00000 0.00000 0.71115
|
|
68 6D-1 0.00000 0.00000 -0.22922 -0.10154 0.00000
|
|
69 6D+2 0.00000 0.00000 0.13712 0.07011 0.00000
|
|
70 6D-2 -0.31834 -0.22776 0.00000 0.00000 0.13101
|
|
71 6 N 1S 0.00000 0.00000 0.00000 -0.06074 0.00000
|
|
72 2S 0.00000 0.00000 0.00000 -1.38784 0.00000
|
|
73 3S 0.00000 0.00000 0.00000 4.93955 0.00000
|
|
74 4PX 0.00000 0.17248 0.00000 0.00000 -0.16180
|
|
75 4PY 0.00000 0.00000 -0.32920 0.00000 0.00000
|
|
76 4PZ 0.00000 0.00000 0.00000 0.04375 0.00000
|
|
77 5PX 0.00000 -0.41433 0.00000 0.00000 -0.15710
|
|
78 5PY 0.00000 0.00000 -0.36858 0.00000 0.00000
|
|
79 5PZ 0.00000 0.00000 0.00000 -1.75593 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 -0.16637 0.00000
|
|
81 6D+1 0.00000 0.30809 0.00000 0.00000 -0.06122
|
|
82 6D-1 0.00000 0.00000 -0.01245 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.12092 0.00000
|
|
84 6D-2 -0.12128 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -0.08244 0.00000
|
|
86 2S 0.00000 0.00000 0.00000 -0.72610 0.00000
|
|
87 3PX 0.00000 0.59323 0.00000 0.00000 0.00608
|
|
88 3PY 0.00000 0.00000 -0.57894 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.15454 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.35637 0.26598 0.00000
|
|
91 2S 0.00000 0.00000 0.11273 0.83181 0.00000
|
|
92 3PX 0.57420 0.23413 0.00000 0.00000 -0.15605
|
|
93 3PY 0.00000 0.00000 -0.13671 0.14616 0.00000
|
|
94 3PZ 0.00000 0.00000 -0.48591 -0.15206 0.00000
|
|
95 9 H 1S 0.00000 0.00000 -0.35637 0.26598 0.00000
|
|
96 2S 0.00000 0.00000 -0.11273 0.83181 0.00000
|
|
97 3PX -0.57420 0.23413 0.00000 0.00000 -0.15605
|
|
98 3PY 0.00000 0.00000 -0.13671 -0.14616 0.00000
|
|
99 3PZ 0.00000 0.00000 0.48591 -0.15206 0.00000
|
|
100 10 H 1S 0.00000 0.00000 0.38883 -0.14529 0.00000
|
|
101 2S 0.00000 0.00000 0.17056 -0.57806 0.00000
|
|
102 3PX 0.50569 -0.58134 0.00000 0.00000 -0.17442
|
|
103 3PY 0.00000 0.00000 0.08507 0.11024 0.00000
|
|
104 3PZ 0.00000 0.00000 -0.03294 -0.24618 0.00000
|
|
105 11 H 1S 0.00000 0.00000 -0.38883 -0.14529 0.00000
|
|
106 2S 0.00000 0.00000 -0.17056 -0.57806 0.00000
|
|
107 3PX -0.50569 -0.58134 0.00000 0.00000 -0.17442
|
|
108 3PY 0.00000 0.00000 0.08507 -0.11024 0.00000
|
|
109 3PZ 0.00000 0.00000 0.03294 -0.24618 0.00000
|
|
86 87 88 89 90
|
|
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.13164 2.16326 2.17636 2.22261 2.23627
|
|
1 1 C 1S 0.00000 0.00000 -0.08215 0.00000 0.01134
|
|
2 2S 0.00000 0.00000 -0.12660 0.00000 0.67538
|
|
3 3S 0.00000 0.00000 5.26740 0.00000 0.17899
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.45141 0.81016 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.28069 0.00000 0.38672
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -1.12918 3.66471 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 2.56639 0.00000 0.33566
|
|
10 6D 0 0.00000 0.00000 0.08060 0.00000 -0.14566
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.72589 0.44477 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.66826 0.00000 -0.19202
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00567 0.00000
|
|
15 2 C 1S -0.04145 0.05916 0.01870 0.00000 0.04722
|
|
16 2S 0.13882 0.41465 0.12664 0.00000 -0.12500
|
|
17 3S 1.64072 -2.17085 -2.01820 0.00000 -2.60588
|
|
18 4PX 0.00000 0.00000 0.00000 -0.15958 0.00000
|
|
19 4PY -0.24195 0.19293 0.33363 0.00000 0.18071
|
|
20 4PZ 0.04451 0.35908 0.59040 0.00000 -0.34324
|
|
21 5PX 0.00000 0.00000 0.00000 -0.05717 0.00000
|
|
22 5PY -0.84120 1.98279 2.05110 0.00000 0.39805
|
|
23 5PZ -0.30651 2.02413 0.37538 0.00000 -1.41328
|
|
24 6D 0 0.52241 0.06202 0.42368 0.00000 -0.32808
|
|
25 6D+1 0.00000 0.00000 0.00000 0.58118 0.00000
|
|
26 6D-1 0.02986 -0.39903 -0.36424 0.00000 -0.24441
|
|
27 6D+2 -0.22166 0.57534 0.23654 0.00000 0.36673
|
|
28 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
|
|
29 3 C 1S 0.04145 -0.05916 0.01870 0.00000 0.04722
|
|
30 2S -0.13882 -0.41465 0.12664 0.00000 -0.12500
|
|
31 3S -1.64072 2.17085 -2.01820 0.00000 -2.60588
|
|
32 4PX 0.00000 0.00000 0.00000 0.15958 0.00000
|
|
33 4PY -0.24195 0.19293 -0.33363 0.00000 -0.18071
|
|
34 4PZ -0.04451 -0.35908 0.59040 0.00000 -0.34324
|
|
35 5PX 0.00000 0.00000 0.00000 0.05717 0.00000
|
|
36 5PY -0.84120 1.98279 -2.05110 0.00000 -0.39805
|
|
37 5PZ 0.30651 -2.02413 0.37538 0.00000 -1.41328
|
|
38 6D 0 -0.52241 -0.06202 0.42368 0.00000 -0.32808
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.58118 0.00000
|
|
40 6D-1 0.02986 -0.39903 0.36424 0.00000 0.24441
|
|
41 6D+2 0.22166 -0.57534 0.23654 0.00000 0.36673
|
|
42 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
|
|
43 4 C 1S 0.00285 0.05825 0.03470 0.00000 -0.03906
|
|
44 2S -0.33729 0.38286 -0.02048 0.00000 -0.36045
|
|
45 3S 0.08977 -1.45824 0.28199 0.00000 2.78552
|
|
46 4PX 0.00000 0.00000 0.00000 -0.19792 0.00000
|
|
47 4PY 0.02231 -0.01541 -0.08504 0.00000 0.08053
|
|
48 4PZ 0.38088 -0.06158 0.24655 0.00000 -0.44514
|
|
49 5PX 0.00000 0.00000 0.00000 -0.15196 0.00000
|
|
50 5PY 0.02538 -0.21565 -0.97229 0.00000 -0.38478
|
|
51 5PZ 0.29422 1.40814 0.62525 0.00000 -1.34676
|
|
52 6D 0 -0.10216 -0.14029 -0.40563 0.00000 0.68733
|
|
53 6D+1 0.00000 0.00000 0.00000 0.04425 0.00000
|
|
54 6D-1 0.08780 0.21421 0.12598 0.00000 0.17380
|
|
55 6D+2 0.07915 0.37423 0.24725 0.00000 -0.04908
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
|
|
57 5 C 1S -0.00285 -0.05825 0.03470 0.00000 -0.03906
|
|
58 2S 0.33729 -0.38286 -0.02048 0.00000 -0.36045
|
|
59 3S -0.08977 1.45824 0.28199 0.00000 2.78552
|
|
60 4PX 0.00000 0.00000 0.00000 0.19792 0.00000
|
|
61 4PY 0.02231 -0.01541 0.08504 0.00000 -0.08053
|
|
62 4PZ -0.38088 0.06158 0.24655 0.00000 -0.44514
|
|
63 5PX 0.00000 0.00000 0.00000 0.15196 0.00000
|
|
64 5PY 0.02538 -0.21565 0.97229 0.00000 0.38478
|
|
65 5PZ -0.29422 -1.40814 0.62525 0.00000 -1.34676
|
|
66 6D 0 0.10216 0.14029 -0.40563 0.00000 0.68733
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.04425 0.00000
|
|
68 6D-1 0.08780 0.21421 -0.12598 0.00000 -0.17380
|
|
69 6D+2 -0.07915 -0.37423 0.24725 0.00000 -0.04908
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.02916 0.00000 -0.00241
|
|
72 2S 0.00000 0.00000 1.23188 0.00000 0.34022
|
|
73 3S 0.00000 0.00000 -2.86603 0.00000 -0.80923
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.15245 0.50959 0.00000 0.00000 0.00000
|
|
76 4PZ 0.00000 0.00000 -0.12777 0.00000 -0.27789
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.35174 -0.75634 0.00000 0.00000 0.00000
|
|
79 5PZ 0.00000 0.00000 0.57356 0.00000 0.50369
|
|
80 6D 0 0.00000 0.00000 0.12647 0.00000 -0.12893
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.01764 -0.10784 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 -0.08384 0.00000 -0.25074
|
|
84 6D-2 0.00000 0.00000 0.00000 0.39097 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00195 0.00000 0.12625
|
|
86 2S 0.00000 0.00000 0.66567 0.00000 -0.01944
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.45079 -0.46019 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 -0.11476 0.00000 0.02363
|
|
90 8 H 1S -0.06443 0.10241 -0.17499 0.00000 0.05519
|
|
91 2S 0.16367 -0.25231 -0.35638 0.00000 -0.23183
|
|
92 3PX 0.00000 0.00000 0.00000 -0.00230 0.00000
|
|
93 3PY 0.28292 -0.04234 0.00545 0.00000 0.15420
|
|
94 3PZ 0.40819 0.01681 0.14963 0.00000 0.29029
|
|
95 9 H 1S 0.06443 -0.10241 -0.17499 0.00000 0.05519
|
|
96 2S -0.16367 0.25231 -0.35638 0.00000 -0.23183
|
|
97 3PX 0.00000 0.00000 0.00000 0.00230 0.00000
|
|
98 3PY 0.28292 -0.04234 -0.00545 0.00000 -0.15420
|
|
99 3PZ -0.40819 -0.01681 0.14963 0.00000 0.29029
|
|
100 10 H 1S -0.05338 0.04084 0.12109 0.00000 -0.07529
|
|
101 2S -0.04032 -0.23080 0.06624 0.00000 0.27844
|
|
102 3PX 0.00000 0.00000 0.00000 0.22877 0.00000
|
|
103 3PY 0.10495 0.04018 0.01669 0.00000 -0.01717
|
|
104 3PZ -0.17477 -0.23873 -0.20070 0.00000 -0.29560
|
|
105 11 H 1S 0.05338 -0.04084 0.12109 0.00000 -0.07529
|
|
106 2S 0.04032 0.23080 0.06624 0.00000 0.27844
|
|
107 3PX 0.00000 0.00000 0.00000 -0.22877 0.00000
|
|
108 3PY 0.10495 0.04018 -0.01669 0.00000 0.01717
|
|
109 3PZ 0.17477 0.23873 -0.20070 0.00000 -0.29560
|
|
91 92 93 94 95
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 2.27421 2.27565 2.29470 2.36215 2.42896
|
|
1 1 C 1S 0.00000 0.00000 -0.08510 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.86997 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 5.35146 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.03311 0.00000
|
|
5 4PY 0.14907 0.00000 0.00000 0.00000 -0.33344
|
|
6 4PZ 0.00000 0.00000 0.56942 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.05174 0.00000
|
|
8 5PY 0.10767 0.00000 0.00000 0.00000 -0.79944
|
|
9 5PZ 0.00000 0.00000 2.43761 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.43929 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.83357 0.00000
|
|
12 6D-1 0.04727 0.00000 0.00000 0.00000 -0.20808
|
|
13 6D+2 0.00000 0.00000 -0.46378 0.00000 0.00000
|
|
14 6D-2 0.00000 0.08361 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.05159 0.00000 0.05394 0.00000 -0.00130
|
|
16 2S 0.45100 0.00000 0.53651 0.00000 0.61306
|
|
17 3S -3.14729 0.00000 -3.74149 0.00000 0.37003
|
|
18 4PX 0.00000 -0.00429 0.00000 -0.09770 0.00000
|
|
19 4PY 0.22721 0.00000 0.43637 0.00000 0.00739
|
|
20 4PZ -0.40834 0.00000 -0.05421 0.00000 0.39284
|
|
21 5PX 0.00000 -0.00177 0.00000 0.06584 0.00000
|
|
22 5PY 0.85479 0.00000 1.76852 0.00000 -0.83598
|
|
23 5PZ -1.52255 0.00000 -0.29589 0.00000 -0.51007
|
|
24 6D 0 -0.20594 0.00000 -0.10817 0.00000 0.14675
|
|
25 6D+1 0.00000 0.48757 0.00000 -0.29097 0.00000
|
|
26 6D-1 0.18208 0.00000 0.04874 0.00000 0.24530
|
|
27 6D+2 0.35507 0.00000 0.40928 0.00000 -0.11177
|
|
28 6D-2 0.00000 -0.43348 0.00000 0.49176 0.00000
|
|
29 3 C 1S -0.05159 0.00000 0.05394 0.00000 0.00130
|
|
30 2S -0.45100 0.00000 0.53651 0.00000 -0.61306
|
|
31 3S 3.14729 0.00000 -3.74149 0.00000 -0.37003
|
|
32 4PX 0.00000 0.00429 0.00000 -0.09770 0.00000
|
|
33 4PY 0.22721 0.00000 -0.43637 0.00000 0.00739
|
|
34 4PZ 0.40834 0.00000 -0.05421 0.00000 -0.39284
|
|
35 5PX 0.00000 0.00177 0.00000 0.06584 0.00000
|
|
36 5PY 0.85479 0.00000 -1.76852 0.00000 -0.83598
|
|
37 5PZ 1.52255 0.00000 -0.29589 0.00000 0.51007
|
|
38 6D 0 0.20594 0.00000 -0.10817 0.00000 -0.14675
|
|
39 6D+1 0.00000 -0.48757 0.00000 -0.29097 0.00000
|
|
40 6D-1 0.18208 0.00000 -0.04874 0.00000 0.24530
|
|
41 6D+2 -0.35507 0.00000 0.40928 0.00000 0.11177
|
|
42 6D-2 0.00000 -0.43348 0.00000 -0.49176 0.00000
|
|
43 4 C 1S -0.07477 0.00000 -0.00936 0.00000 0.04323
|
|
44 2S -0.66202 0.00000 0.04328 0.00000 -0.33111
|
|
45 3S 3.66996 0.00000 1.12173 0.00000 -2.14541
|
|
46 4PX 0.00000 -0.03895 0.00000 0.01347 0.00000
|
|
47 4PY -0.22152 0.00000 -0.11231 0.00000 0.01102
|
|
48 4PZ -0.26748 0.00000 -0.13916 0.00000 -0.09881
|
|
49 5PX 0.00000 -0.02532 0.00000 -0.16703 0.00000
|
|
50 5PY -1.08108 0.00000 -0.22109 0.00000 1.43100
|
|
51 5PZ -1.55719 0.00000 -0.50463 0.00000 -1.06390
|
|
52 6D 0 0.46337 0.00000 0.02877 0.00000 -0.81536
|
|
53 6D+1 0.00000 0.45894 0.00000 -0.27021 0.00000
|
|
54 6D-1 0.15354 0.00000 -0.05651 0.00000 0.24740
|
|
55 6D+2 -0.38159 0.00000 -0.09427 0.00000 0.12971
|
|
56 6D-2 0.00000 0.46925 0.00000 0.19065 0.00000
|
|
57 5 C 1S 0.07477 0.00000 -0.00936 0.00000 -0.04323
|
|
58 2S 0.66202 0.00000 0.04328 0.00000 0.33111
|
|
59 3S -3.66996 0.00000 1.12173 0.00000 2.14541
|
|
60 4PX 0.00000 0.03895 0.00000 0.01347 0.00000
|
|
61 4PY -0.22152 0.00000 0.11231 0.00000 0.01102
|
|
62 4PZ 0.26748 0.00000 -0.13916 0.00000 0.09881
|
|
63 5PX 0.00000 0.02532 0.00000 -0.16703 0.00000
|
|
64 5PY -1.08108 0.00000 0.22109 0.00000 1.43100
|
|
65 5PZ 1.55719 0.00000 -0.50463 0.00000 1.06390
|
|
66 6D 0 -0.46337 0.00000 0.02877 0.00000 0.81536
|
|
67 6D+1 0.00000 -0.45894 0.00000 -0.27021 0.00000
|
|
68 6D-1 0.15354 0.00000 0.05651 0.00000 0.24740
|
|
69 6D+2 0.38159 0.00000 -0.09427 0.00000 -0.12971
|
|
70 6D-2 0.00000 0.46925 0.00000 -0.19065 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.00460 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 -0.21245 0.00000 0.00000
|
|
73 3S 0.00000 0.00000 -0.12196 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 -0.03219 0.00000
|
|
75 4PY -0.12646 0.00000 0.00000 0.00000 0.09133
|
|
76 4PZ 0.00000 0.00000 0.13675 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.40820 0.00000
|
|
78 5PY -0.45339 0.00000 0.00000 0.00000 2.53785
|
|
79 5PZ 0.00000 0.00000 0.00740 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.16115 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.53748 0.00000
|
|
82 6D-1 0.11909 0.00000 0.00000 0.00000 -0.26926
|
|
83 6D+2 0.00000 0.00000 0.05896 0.00000 0.00000
|
|
84 6D-2 0.00000 0.10726 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.08293 0.00000 0.00000
|
|
86 2S 0.00000 0.00000 0.82422 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.60971 0.00000
|
|
88 3PY -0.09678 0.00000 0.00000 0.00000 -0.00753
|
|
89 3PZ 0.00000 0.00000 0.57937 0.00000 0.00000
|
|
90 8 H 1S 0.09287 0.00000 0.06201 0.00000 0.06053
|
|
91 2S -0.53555 0.00000 -0.53710 0.00000 0.02925
|
|
92 3PX 0.00000 0.47962 0.00000 -0.39952 0.00000
|
|
93 3PY 0.38667 0.00000 0.28929 0.00000 0.12204
|
|
94 3PZ -0.03591 0.00000 -0.29357 0.00000 -0.17618
|
|
95 9 H 1S -0.09287 0.00000 0.06201 0.00000 -0.06053
|
|
96 2S 0.53555 0.00000 -0.53710 0.00000 -0.02925
|
|
97 3PX 0.00000 -0.47962 0.00000 -0.39952 0.00000
|
|
98 3PY 0.38667 0.00000 -0.28929 0.00000 0.12204
|
|
99 3PZ 0.03591 0.00000 -0.29357 0.00000 0.17618
|
|
100 10 H 1S -0.07933 0.00000 -0.01103 0.00000 0.12708
|
|
101 2S 0.59278 0.00000 0.08165 0.00000 0.14171
|
|
102 3PX 0.00000 -0.47242 0.00000 0.03288 0.00000
|
|
103 3PY -0.25566 0.00000 -0.12867 0.00000 -0.55389
|
|
104 3PZ -0.23858 0.00000 0.07076 0.00000 0.23297
|
|
105 11 H 1S 0.07933 0.00000 -0.01103 0.00000 -0.12708
|
|
106 2S -0.59278 0.00000 0.08165 0.00000 -0.14171
|
|
107 3PX 0.00000 0.47242 0.00000 0.03288 0.00000
|
|
108 3PY -0.25566 0.00000 0.12867 0.00000 -0.55389
|
|
109 3PZ 0.23858 0.00000 0.07076 0.00000 -0.23297
|
|
96 97 98 99 100
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.54184 2.64935 2.73361 2.77409 2.79076
|
|
1 1 C 1S -0.00583 0.00000 -0.01913 0.00000 0.00000
|
|
2 2S 0.09780 0.00000 -0.51908 0.00000 0.00000
|
|
3 3S 0.53727 0.00000 0.41246 0.00000 0.00000
|
|
4 4PX 0.00000 0.10608 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.23366 0.00000
|
|
6 4PZ 0.06574 0.00000 0.70967 0.00000 0.00000
|
|
7 5PX 0.00000 0.08734 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 -0.24107 0.00000
|
|
9 5PZ 0.09720 0.00000 0.68065 0.00000 0.00000
|
|
10 6D 0 0.08432 0.00000 -0.52554 0.00000 0.00000
|
|
11 6D+1 0.00000 0.42211 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.56052 0.00000
|
|
13 6D+2 0.01651 0.00000 -0.31019 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.37158
|
|
15 2 C 1S 0.00032 0.00000 0.01357 -0.07206 0.00000
|
|
16 2S 0.01385 0.00000 -0.55575 -0.26218 0.00000
|
|
17 3S 0.37533 0.00000 -0.90886 3.22912 0.00000
|
|
18 4PX 0.00000 -0.03884 0.00000 0.00000 -0.04850
|
|
19 4PY 0.02776 0.00000 -0.50130 0.72297 0.00000
|
|
20 4PZ -0.01230 0.00000 0.42061 -0.08952 0.00000
|
|
21 5PX 0.00000 -0.10734 0.00000 0.00000 -0.02942
|
|
22 5PY 0.19896 0.00000 -0.23242 -0.21506 0.00000
|
|
23 5PZ 0.29810 0.00000 0.36988 0.82760 0.00000
|
|
24 6D 0 0.03519 0.00000 0.02622 0.24412 0.00000
|
|
25 6D+1 0.00000 -0.17356 0.00000 0.00000 -0.38978
|
|
26 6D-1 -0.06993 0.00000 0.25693 -0.04104 0.00000
|
|
27 6D+2 0.07636 0.00000 0.39387 -0.50604 0.00000
|
|
28 6D-2 0.00000 0.44754 0.00000 0.00000 -0.22123
|
|
29 3 C 1S 0.00032 0.00000 0.01357 0.07206 0.00000
|
|
30 2S 0.01385 0.00000 -0.55575 0.26218 0.00000
|
|
31 3S 0.37533 0.00000 -0.90886 -3.22912 0.00000
|
|
32 4PX 0.00000 -0.03884 0.00000 0.00000 0.04850
|
|
33 4PY -0.02776 0.00000 0.50130 0.72297 0.00000
|
|
34 4PZ -0.01230 0.00000 0.42061 0.08952 0.00000
|
|
35 5PX 0.00000 -0.10734 0.00000 0.00000 0.02942
|
|
36 5PY -0.19896 0.00000 0.23242 -0.21506 0.00000
|
|
37 5PZ 0.29810 0.00000 0.36988 -0.82760 0.00000
|
|
38 6D 0 0.03519 0.00000 0.02622 -0.24412 0.00000
|
|
39 6D+1 0.00000 -0.17356 0.00000 0.00000 0.38978
|
|
40 6D-1 0.06993 0.00000 -0.25693 -0.04104 0.00000
|
|
41 6D+2 0.07636 0.00000 0.39387 0.50604 0.00000
|
|
42 6D-2 0.00000 -0.44754 0.00000 0.00000 -0.22123
|
|
43 4 C 1S -0.00365 0.00000 -0.00483 0.04868 0.00000
|
|
44 2S 0.12648 0.00000 -0.10750 0.42393 0.00000
|
|
45 3S -0.51236 0.00000 -0.34214 -1.87700 0.00000
|
|
46 4PX 0.00000 0.10624 0.00000 0.00000 -0.07499
|
|
47 4PY 0.78736 0.00000 -0.03339 -0.10687 0.00000
|
|
48 4PZ 0.17132 0.00000 -0.05286 0.23893 0.00000
|
|
49 5PX 0.00000 0.19529 0.00000 0.00000 -0.02153
|
|
50 5PY 0.50437 0.00000 0.18289 0.36132 0.00000
|
|
51 5PZ 0.54677 0.00000 0.12951 1.46297 0.00000
|
|
52 6D 0 0.13668 0.00000 0.06139 -0.05728 0.00000
|
|
53 6D+1 0.00000 -0.12079 0.00000 0.00000 -0.55093
|
|
54 6D-1 0.30028 0.00000 -0.16663 0.36701 0.00000
|
|
55 6D+2 0.04828 0.00000 -0.00872 0.28688 0.00000
|
|
56 6D-2 0.00000 -0.60233 0.00000 0.00000 0.40595
|
|
57 5 C 1S -0.00365 0.00000 -0.00483 -0.04868 0.00000
|
|
58 2S 0.12648 0.00000 -0.10750 -0.42393 0.00000
|
|
59 3S -0.51236 0.00000 -0.34214 1.87700 0.00000
|
|
60 4PX 0.00000 0.10624 0.00000 0.00000 0.07499
|
|
61 4PY -0.78736 0.00000 0.03339 -0.10687 0.00000
|
|
62 4PZ 0.17132 0.00000 -0.05286 -0.23893 0.00000
|
|
63 5PX 0.00000 0.19529 0.00000 0.00000 0.02153
|
|
64 5PY -0.50437 0.00000 -0.18289 0.36132 0.00000
|
|
65 5PZ 0.54677 0.00000 0.12951 -1.46297 0.00000
|
|
66 6D 0 0.13668 0.00000 0.06139 0.05728 0.00000
|
|
67 6D+1 0.00000 -0.12079 0.00000 0.00000 0.55093
|
|
68 6D-1 -0.30028 0.00000 0.16663 0.36701 0.00000
|
|
69 6D+2 0.04828 0.00000 -0.00872 -0.28688 0.00000
|
|
70 6D-2 0.00000 0.60233 0.00000 0.00000 0.40595
|
|
71 6 N 1S -0.04169 0.00000 -0.01017 0.00000 0.00000
|
|
72 2S -0.45188 0.00000 -0.35849 0.00000 0.00000
|
|
73 3S 1.73316 0.00000 0.59933 0.00000 0.00000
|
|
74 4PX 0.00000 -0.02704 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.46181 0.00000
|
|
76 4PZ -0.05443 0.00000 0.10893 0.00000 0.00000
|
|
77 5PX 0.00000 -0.48745 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 -0.74451 0.00000
|
|
79 5PZ -0.99065 0.00000 -0.33443 0.00000 0.00000
|
|
80 6D 0 0.52903 0.00000 0.17718 0.00000 0.00000
|
|
81 6D+1 0.00000 0.86744 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.21812 0.00000
|
|
83 6D+2 -0.49047 0.00000 -0.02477 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 1.07575
|
|
85 7 H 1S -0.09492 0.00000 0.83956 0.00000 0.00000
|
|
86 2S 0.03590 0.00000 0.42912 0.00000 0.00000
|
|
87 3PX 0.00000 0.21676 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.39182 0.00000
|
|
89 3PZ -0.04375 0.00000 0.86459 0.00000 0.00000
|
|
90 8 H 1S -0.07406 0.00000 0.91144 -0.75786 0.00000
|
|
91 2S -0.04905 0.00000 0.45717 -0.20093 0.00000
|
|
92 3PX 0.00000 -0.26679 0.00000 0.00000 0.03237
|
|
93 3PY 0.04184 0.00000 -0.84970 0.58611 0.00000
|
|
94 3PZ -0.01305 0.00000 0.38829 -0.43838 0.00000
|
|
95 9 H 1S -0.07406 0.00000 0.91144 0.75786 0.00000
|
|
96 2S -0.04905 0.00000 0.45717 0.20093 0.00000
|
|
97 3PX 0.00000 -0.26679 0.00000 0.00000 -0.03237
|
|
98 3PY -0.04184 0.00000 0.84970 0.58611 0.00000
|
|
99 3PZ -0.01305 0.00000 0.38829 0.43838 0.00000
|
|
100 10 H 1S -0.57599 0.00000 0.11903 -0.13581 0.00000
|
|
101 2S -0.46761 0.00000 -0.06650 -0.28206 0.00000
|
|
102 3PX 0.00000 0.28661 0.00000 0.00000 0.00902
|
|
103 3PY 0.75235 0.00000 -0.10246 0.18166 0.00000
|
|
104 3PZ 0.28915 0.00000 -0.06450 -0.17153 0.00000
|
|
105 11 H 1S -0.57599 0.00000 0.11903 0.13581 0.00000
|
|
106 2S -0.46761 0.00000 -0.06650 0.28206 0.00000
|
|
107 3PX 0.00000 0.28661 0.00000 0.00000 -0.00902
|
|
108 3PY -0.75235 0.00000 0.10246 0.18166 0.00000
|
|
109 3PZ 0.28915 0.00000 -0.06450 0.17153 0.00000
|
|
101 102 103 104 105
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.80519 2.82216 2.91121 3.05154 3.09415
|
|
1 1 C 1S -0.13075 0.00000 -0.00794 0.00000 0.04308
|
|
2 2S -0.29427 0.00000 -0.78262 0.00000 0.71880
|
|
3 3S 7.51056 0.00000 -1.95000 0.00000 -2.56688
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.34269 0.00000 -0.52573 0.00000
|
|
6 4PZ -0.66072 0.00000 -0.29332 0.00000 -0.23718
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.31341 0.00000 2.14635 0.00000
|
|
9 5PZ 2.58233 0.00000 -1.35185 0.00000 -1.49253
|
|
10 6D 0 0.35679 0.00000 -0.04928 0.00000 0.76232
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.21840 0.00000 -1.26598 0.00000
|
|
13 6D+2 -0.94495 0.00000 0.21769 0.00000 0.41052
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.07851 0.03898 -0.06872 0.03352 -0.01860
|
|
16 2S 0.13735 0.67282 -0.40742 0.54782 0.01209
|
|
17 3S -5.29264 -1.45304 3.84971 -0.71921 2.17592
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.09708 0.31147 -0.02562 -0.36676 -0.18468
|
|
20 4PZ 0.21897 -0.14691 -0.20760 -0.32825 0.01937
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 2.26354 0.60812 -0.81546 1.04831 -1.29435
|
|
23 5PZ -0.62654 -0.64695 1.35188 1.57640 0.41240
|
|
24 6D 0 -0.73789 -0.20814 -0.15269 -0.79073 0.57895
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.07972 -0.48192 0.62801 0.38668 -0.13809
|
|
27 6D+2 0.24761 -0.04298 -0.53179 -0.40382 0.21992
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.07851 -0.03898 -0.06872 -0.03352 -0.01860
|
|
30 2S 0.13735 -0.67282 -0.40742 -0.54782 0.01209
|
|
31 3S -5.29264 1.45304 3.84971 0.71921 2.17592
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.09708 0.31147 0.02562 -0.36676 0.18468
|
|
34 4PZ 0.21897 0.14691 -0.20760 0.32825 0.01937
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -2.26354 0.60812 0.81546 1.04831 1.29435
|
|
37 5PZ -0.62654 0.64695 1.35188 -1.57640 0.41240
|
|
38 6D 0 -0.73789 0.20814 -0.15269 0.79073 0.57895
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.07972 -0.48192 -0.62801 0.38668 0.13809
|
|
41 6D+2 0.24761 0.04298 -0.53179 0.40382 0.21992
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00008 -0.03189 0.05772 0.03868 0.00672
|
|
44 2S 0.25720 0.18142 -0.09118 0.79553 -0.74488
|
|
45 3S 1.82832 1.48699 -3.73600 -0.51709 -2.29676
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.01542 0.67712 -0.02767 -0.23005 -0.16053
|
|
48 4PZ -0.50684 0.22436 -0.39568 -0.21369 -0.10103
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.63113 0.28386 0.30886 -0.84881 0.71130
|
|
51 5PZ -0.91212 -0.63841 1.20716 1.22423 0.22387
|
|
52 6D 0 0.08755 -0.17425 0.28159 0.14670 -0.19953
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.18662 0.26142 0.36359 0.12841 -0.63962
|
|
55 6D+2 -0.02148 -0.53237 0.75960 0.10846 0.31846
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00008 0.03189 0.05772 -0.03868 0.00672
|
|
58 2S 0.25720 -0.18142 -0.09118 -0.79553 -0.74488
|
|
59 3S 1.82832 -1.48699 -3.73600 0.51709 -2.29676
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.01542 0.67712 0.02767 -0.23005 0.16053
|
|
62 4PZ -0.50684 -0.22436 -0.39568 0.21369 -0.10103
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.63113 0.28386 -0.30886 -0.84881 -0.71130
|
|
65 5PZ -0.91212 0.63841 1.20716 -1.22423 0.22387
|
|
66 6D 0 0.08755 0.17425 0.28159 -0.14670 -0.19953
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.18662 0.26142 -0.36359 0.12841 0.63962
|
|
69 6D+2 -0.02148 0.53237 0.75960 -0.10846 0.31846
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00240 0.00000 -0.05248 0.00000 -0.07412
|
|
72 2S -0.11409 0.00000 0.04487 0.00000 -1.19810
|
|
73 3S -0.59147 0.00000 2.27522 0.00000 3.21159
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 -0.14656 0.00000 0.23077 0.00000
|
|
76 4PZ 0.04419 0.00000 -0.32532 0.00000 0.13945
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.55127 0.00000 -1.49619 0.00000
|
|
79 5PZ 0.27663 0.00000 -1.20698 0.00000 -1.15301
|
|
80 6D 0 0.05063 0.00000 0.27635 0.00000 0.34674
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 -0.08462 0.00000 0.46448 0.00000
|
|
83 6D+2 -0.16372 0.00000 -0.45248 0.00000 -0.39106
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.88118 0.00000 0.04338 0.00000 -0.72984
|
|
86 2S 0.09063 0.00000 -0.23208 0.00000 -0.40759
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 -0.26536 0.00000 -0.72171 0.00000
|
|
89 3PZ -0.95544 0.00000 0.21410 0.00000 -0.51471
|
|
90 8 H 1S 0.16447 -0.54256 -0.10819 -0.07357 0.17796
|
|
91 2S -0.32874 -0.35156 0.14040 -0.00792 0.31178
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.39679 0.50817 -0.09177 -0.18556 0.12812
|
|
94 3PZ -0.14485 -0.20639 -0.40284 -0.50913 0.33386
|
|
95 9 H 1S 0.16447 0.54256 -0.10819 0.07357 0.17796
|
|
96 2S -0.32874 0.35156 0.14040 0.00792 0.31178
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.39679 0.50817 0.09177 -0.18556 -0.12812
|
|
99 3PZ -0.14485 0.20639 -0.40284 0.50913 0.33386
|
|
100 10 H 1S 0.14863 -0.87303 0.53047 0.03635 0.78273
|
|
101 2S 0.19367 -0.27765 0.12361 -0.00226 0.10330
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY -0.13267 0.59510 -0.17164 0.11118 -0.66347
|
|
104 3PZ 0.11423 0.67425 -0.61640 -0.12723 -0.25306
|
|
105 11 H 1S 0.14863 0.87303 0.53047 -0.03635 0.78273
|
|
106 2S 0.19367 0.27765 0.12361 0.00226 0.10330
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.13267 0.59510 0.17164 0.11118 0.66347
|
|
109 3PZ 0.11423 -0.67425 -0.61640 0.12723 -0.25306
|
|
106 107 108 109
|
|
(B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.21995 3.27232 3.30283 3.91263
|
|
1 1 C 1S 0.00000 0.03426 0.00000 -0.04110
|
|
2 2S 0.00000 -0.06140 0.00000 -0.16745
|
|
3 3S 0.00000 -2.09351 0.00000 1.45257
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.31558 0.00000 -0.34672 0.00000
|
|
6 4PZ 0.00000 0.38923 0.00000 -0.38348
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.05174 0.00000 -0.00231 0.00000
|
|
9 5PZ 0.00000 -0.28828 0.00000 0.24923
|
|
10 6D 0 0.00000 -0.86869 0.00000 1.53789
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.39574 0.00000 0.23902 0.00000
|
|
13 6D+2 0.00000 -0.10610 0.00000 0.58601
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.02139 -0.01594 0.01639 0.03890
|
|
16 2S -0.16155 0.25713 -0.24406 0.20345
|
|
17 3S 0.53241 1.48008 -0.91530 -1.43726
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.04275 0.20155 -0.29710 -0.35526
|
|
20 4PZ -0.36768 0.28762 0.26761 0.17798
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.19626 -0.58441 -0.19007 0.07787
|
|
23 5PZ 0.10805 0.11598 -0.05165 -0.11845
|
|
24 6D 0 -0.34157 -0.07039 0.21099 0.63742
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.18598 -0.33919 1.02007 1.24697
|
|
27 6D+2 -0.35249 -0.30857 0.45860 0.63794
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.02139 -0.01594 -0.01639 0.03890
|
|
30 2S 0.16155 0.25713 0.24406 0.20345
|
|
31 3S -0.53241 1.48008 0.91530 -1.43726
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.04275 -0.20155 -0.29710 0.35526
|
|
34 4PZ 0.36768 0.28762 -0.26761 0.17798
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.19626 0.58441 -0.19007 -0.07787
|
|
37 5PZ -0.10805 0.11598 0.05165 -0.11845
|
|
38 6D 0 0.34157 -0.07039 -0.21099 0.63742
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.18598 0.33919 1.02007 -1.24697
|
|
41 6D+2 0.35249 -0.30857 -0.45860 0.63794
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.02239 0.03212 -0.02359 -0.00084
|
|
44 2S -0.26024 -0.24266 0.08708 -0.08289
|
|
45 3S -1.26578 -1.52178 0.91966 0.63098
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.46087 0.33507 0.40324 0.17758
|
|
48 4PZ -0.47230 -0.20163 0.28433 0.19053
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.48794 0.72294 0.22275 0.19391
|
|
51 5PZ -0.32211 0.01632 -0.07580 -0.23168
|
|
52 6D 0 0.56830 -0.66622 0.00408 -0.39375
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.37718 0.19263 1.13367 1.13317
|
|
55 6D+2 0.51188 -0.03281 -0.34186 -0.24214
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.02239 0.03212 0.02359 -0.00084
|
|
58 2S 0.26024 -0.24266 -0.08708 -0.08289
|
|
59 3S 1.26578 -1.52178 -0.91966 0.63098
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.46087 -0.33507 0.40324 -0.17758
|
|
62 4PZ 0.47230 -0.20163 -0.28433 0.19053
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.48794 -0.72294 0.22275 -0.19391
|
|
65 5PZ 0.32211 0.01632 0.07580 -0.23168
|
|
66 6D 0 -0.56830 -0.66622 -0.00408 -0.39375
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.37718 -0.19263 1.13367 -1.13317
|
|
69 6D+2 -0.51188 -0.03281 0.34186 -0.24214
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 -0.06936 0.00000 -0.00117
|
|
72 2S 0.00000 -0.66905 0.00000 0.38904
|
|
73 3S 0.00000 2.86559 0.00000 0.32925
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.34046 0.00000 0.41053 0.00000
|
|
76 4PZ 0.00000 0.02281 0.00000 -0.08005
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 1.48427 0.00000 0.14827 0.00000
|
|
79 5PZ 0.00000 -0.52186 0.00000 0.26132
|
|
80 6D 0 0.00000 -0.62700 0.00000 -0.69842
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -1.29339 0.00000 -0.10638 0.00000
|
|
83 6D+2 0.00000 -0.89029 0.00000 -0.50401
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.89264 0.00000 -1.15525
|
|
86 2S 0.00000 0.15825 0.00000 -0.05302
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.14499 0.00000 0.19705 0.00000
|
|
89 3PZ 0.00000 0.61885 0.00000 -0.68825
|
|
90 8 H 1S -0.19389 -0.42709 1.00985 1.10681
|
|
91 2S -0.03656 0.02464 0.19643 0.07964
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.05397 0.26634 -0.66788 -0.55967
|
|
94 3PZ -0.26507 -0.20627 0.20331 0.31931
|
|
95 9 H 1S 0.19389 -0.42709 -1.00985 1.10681
|
|
96 2S 0.03656 0.02464 -0.19643 0.07964
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.05397 -0.26634 -0.66788 0.55967
|
|
99 3PZ 0.26507 -0.20627 -0.20331 0.31931
|
|
100 10 H 1S 0.11538 -0.05416 -1.03653 -0.76106
|
|
101 2S -0.00218 -0.02505 -0.22335 -0.07761
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.13030 -0.20222 0.68975 0.36784
|
|
104 3PZ -0.28443 0.27036 0.24657 0.22704
|
|
105 11 H 1S -0.11538 -0.05416 1.03653 -0.76106
|
|
106 2S 0.00218 -0.02505 0.22335 -0.07761
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.13030 0.20222 0.68975 -0.36784
|
|
109 3PZ 0.28443 0.27036 -0.24657 0.22704
|
|
Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06292
|
|
2 2S -0.11186 0.29894
|
|
3 3S -0.12362 0.20919 0.18480
|
|
4 4PX 0.00000 0.00000 0.00000 0.27665
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42217
|
|
6 4PZ -0.00330 0.01505 -0.02487 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.19265 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.14119
|
|
9 5PZ -0.01364 0.02391 0.01567 0.00000 0.00000
|
|
10 6D 0 0.00030 0.00112 0.00426 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01577 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.03143
|
|
13 6D+2 0.00431 -0.01073 -0.00449 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01615 -0.03328 0.00062 0.00000 -0.06481
|
|
16 2S -0.03253 0.06144 0.01022 0.00000 0.13296
|
|
17 3S -0.00298 0.01243 -0.01832 0.00000 0.09248
|
|
18 4PX 0.00000 0.00000 0.00000 0.19552 0.00000
|
|
19 4PY 0.06304 -0.13185 -0.10069 0.00000 -0.22736
|
|
20 4PZ 0.03944 -0.08206 -0.04396 0.00000 -0.15183
|
|
21 5PX 0.00000 0.00000 0.00000 0.14068 0.00000
|
|
22 5PY 0.01366 -0.03556 -0.01218 0.00000 -0.10124
|
|
23 5PZ 0.01300 -0.02931 -0.00847 0.00000 -0.05031
|
|
24 6D 0 0.00190 -0.00466 -0.00296 0.00000 0.00335
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00641 0.00000
|
|
26 6D-1 -0.00777 0.01565 0.01399 0.00000 0.02187
|
|
27 6D+2 0.00508 -0.00900 -0.00430 0.00000 -0.00214
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.01709 0.00000
|
|
29 3 C 1S 0.01615 -0.03328 0.00062 0.00000 0.06481
|
|
30 2S -0.03253 0.06144 0.01022 0.00000 -0.13296
|
|
31 3S -0.00298 0.01243 -0.01832 0.00000 -0.09248
|
|
32 4PX 0.00000 0.00000 0.00000 0.19552 0.00000
|
|
33 4PY -0.06304 0.13185 0.10069 0.00000 -0.22736
|
|
34 4PZ 0.03944 -0.08206 -0.04396 0.00000 0.15183
|
|
35 5PX 0.00000 0.00000 0.00000 0.14068 0.00000
|
|
36 5PY -0.01366 0.03556 0.01218 0.00000 -0.10124
|
|
37 5PZ 0.01300 -0.02931 -0.00847 0.00000 0.05031
|
|
38 6D 0 0.00190 -0.00466 -0.00296 0.00000 -0.00335
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.00641 0.00000
|
|
40 6D-1 0.00777 -0.01565 -0.01399 0.00000 0.02187
|
|
41 6D+2 0.00508 -0.00900 -0.00430 0.00000 0.00214
|
|
42 6D-2 0.00000 0.00000 0.00000 0.01709 0.00000
|
|
43 4 C 1S -0.00332 0.00536 0.02689 0.00000 0.00738
|
|
44 2S 0.00614 -0.01145 -0.03756 0.00000 -0.01990
|
|
45 3S 0.00489 -0.00893 -0.00723 0.00000 -0.02044
|
|
46 4PX 0.00000 0.00000 0.00000 0.00737 0.00000
|
|
47 4PY -0.00334 0.00467 0.04842 0.00000 0.00878
|
|
48 4PZ -0.01302 0.03168 0.02189 0.00000 0.03461
|
|
49 5PX 0.00000 0.00000 0.00000 -0.01919 0.00000
|
|
50 5PY -0.00677 0.01435 0.00544 0.00000 0.01736
|
|
51 5PZ -0.00635 0.01300 0.01303 0.00000 0.01151
|
|
52 6D 0 -0.00036 0.00053 0.00437 0.00000 0.00111
|
|
53 6D+1 0.00000 0.00000 0.00000 -0.01683 0.00000
|
|
54 6D-1 -0.00360 0.00775 0.00601 0.00000 0.01533
|
|
55 6D+2 -0.00096 0.00116 0.00605 0.00000 0.00021
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00735 0.00000
|
|
57 5 C 1S -0.00332 0.00536 0.02689 0.00000 -0.00738
|
|
58 2S 0.00614 -0.01145 -0.03756 0.00000 0.01990
|
|
59 3S 0.00489 -0.00893 -0.00723 0.00000 0.02044
|
|
60 4PX 0.00000 0.00000 0.00000 0.00737 0.00000
|
|
61 4PY 0.00334 -0.00467 -0.04842 0.00000 0.00878
|
|
62 4PZ -0.01302 0.03168 0.02189 0.00000 -0.03461
|
|
63 5PX 0.00000 0.00000 0.00000 -0.01919 0.00000
|
|
64 5PY 0.00677 -0.01435 -0.00544 0.00000 0.01736
|
|
65 5PZ -0.00635 0.01300 0.01303 0.00000 -0.01151
|
|
66 6D 0 -0.00036 0.00053 0.00437 0.00000 -0.00111
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.01683 0.00000
|
|
68 6D-1 0.00360 -0.00775 -0.00601 0.00000 0.01533
|
|
69 6D+2 -0.00096 0.00116 0.00605 0.00000 -0.00021
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.00735 0.00000
|
|
71 6 N 1S -0.00190 0.00077 0.01505 0.00000 0.00000
|
|
72 2S 0.00312 -0.00213 -0.00366 0.00000 0.00000
|
|
73 3S -0.00117 0.00575 0.00628 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 -0.11047 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01778
|
|
76 4PZ -0.00776 0.01115 0.12276 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 -0.10033 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 -0.00616
|
|
79 5PZ -0.00269 0.00237 0.08733 0.00000 0.00000
|
|
80 6D 0 0.00115 -0.00244 -0.00704 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00446 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161
|
|
83 6D+2 0.00067 -0.00177 0.00107 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.08019 0.15130 0.14006 0.00000 0.00000
|
|
86 2S -0.01203 0.02455 0.03425 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.01006 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.01074
|
|
89 3PZ -0.01132 0.01986 0.01588 0.00000 0.00000
|
|
90 8 H 1S 0.01462 -0.03241 -0.05990 0.00000 -0.05458
|
|
91 2S 0.00939 -0.01779 -0.03151 0.00000 -0.04637
|
|
92 3PX 0.00000 0.00000 0.00000 0.00697 0.00000
|
|
93 3PY 0.00053 -0.00131 0.00171 0.00000 -0.00464
|
|
94 3PZ 0.00147 -0.00295 -0.00328 0.00000 -0.00320
|
|
95 9 H 1S 0.01462 -0.03241 -0.05990 0.00000 0.05458
|
|
96 2S 0.00939 -0.01779 -0.03151 0.00000 0.04637
|
|
97 3PX 0.00000 0.00000 0.00000 0.00697 0.00000
|
|
98 3PY -0.00053 0.00131 -0.00171 0.00000 -0.00464
|
|
99 3PZ 0.00147 -0.00295 -0.00328 0.00000 0.00320
|
|
100 10 H 1S -0.00746 0.01730 0.01863 0.00000 0.02904
|
|
101 2S -0.00382 0.00926 0.01000 0.00000 0.02730
|
|
102 3PX 0.00000 0.00000 0.00000 0.00041 0.00000
|
|
103 3PY -0.00010 0.00013 0.00056 0.00000 0.00100
|
|
104 3PZ 0.00016 -0.00023 -0.00179 0.00000 -0.00017
|
|
105 11 H 1S -0.00746 0.01730 0.01863 0.00000 -0.02904
|
|
106 2S -0.00382 0.00926 0.01000 0.00000 -0.02730
|
|
107 3PX 0.00000 0.00000 0.00000 0.00041 0.00000
|
|
108 3PY 0.00010 -0.00013 -0.00056 0.00000 0.00100
|
|
109 3PZ 0.00016 -0.00023 -0.00179 0.00000 0.00017
|
|
6 7 8 9 10
|
|
6 4PZ 0.39592
|
|
7 5PX 0.00000 0.13541
|
|
8 5PY 0.00000 0.00000 0.04988
|
|
9 5PZ 0.13394 0.00000 0.00000 0.05278
|
|
10 6D 0 -0.02061 0.00000 0.00000 -0.00750 0.00278
|
|
11 6D+1 0.00000 0.01071 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00981 0.00000 0.00000
|
|
13 6D+2 -0.01493 0.00000 0.00000 -0.00556 0.00174
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.03745 0.00000 -0.01817 -0.00141 0.00234
|
|
16 2S 0.07605 0.00000 0.04267 0.00991 -0.00536
|
|
17 3S 0.07506 0.00000 0.02783 0.00842 -0.00579
|
|
18 4PX 0.00000 0.13258 0.00000 0.00000 0.00000
|
|
19 4PY -0.13296 0.00000 -0.06947 -0.05807 -0.00319
|
|
20 4PZ -0.07412 0.00000 -0.05888 -0.04581 0.01879
|
|
21 5PX 0.00000 0.09689 0.00000 0.00000 0.00000
|
|
22 5PY -0.05533 0.00000 -0.03088 -0.01933 0.00041
|
|
23 5PZ -0.01627 0.00000 -0.01886 -0.01340 0.00741
|
|
24 6D 0 -0.01769 0.00000 0.00074 -0.00808 0.00198
|
|
25 6D+1 0.00000 -0.00522 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00094 0.00000 0.00823 0.00146 0.00072
|
|
27 6D+2 -0.01339 0.00000 -0.00093 -0.00514 0.00110
|
|
28 6D-2 0.00000 -0.01185 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.03745 0.00000 0.01817 -0.00141 0.00234
|
|
30 2S 0.07605 0.00000 -0.04267 0.00991 -0.00536
|
|
31 3S 0.07506 0.00000 -0.02783 0.00842 -0.00579
|
|
32 4PX 0.00000 0.13258 0.00000 0.00000 0.00000
|
|
33 4PY 0.13296 0.00000 -0.06947 0.05807 0.00319
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106 2S -0.00731 0.00000 -0.00074 -0.00021 0.00873
|
|
107 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
108 3PY -0.00088 0.00000 0.00003 0.00000 0.00037
|
|
109 3PZ -0.00040 0.00000 0.00004 0.00001 0.00017
|
|
91 92 93 94 95
|
|
91 2S 0.05314
|
|
92 3PX 0.00000 0.00041
|
|
93 3PY -0.00810 0.00000 0.00215
|
|
94 3PZ 0.00416 0.00000 -0.00099 0.00080
|
|
95 9 H 1S -0.01132 0.00000 -0.00004 -0.00058 0.38375
|
|
96 2S -0.00468 0.00000 -0.00002 -0.00085 0.13290
|
|
97 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
98 3PY 0.00002 0.00000 0.00003 -0.00001 0.02658
|
|
99 3PZ -0.00085 0.00000 0.00001 0.00006 0.01397
|
|
100 10 H 1S -0.01581 0.00000 -0.00072 -0.00340 0.00703
|
|
101 2S -0.00934 0.00000 0.00037 -0.00221 0.00873
|
|
102 3PX 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
103 3PY -0.00032 0.00000 0.00016 0.00002 -0.00037
|
|
104 3PZ 0.00236 0.00000 0.00000 -0.00003 0.00017
|
|
105 11 H 1S 0.01414 0.00000 0.00033 -0.00023 -0.02481
|
|
106 2S 0.00927 0.00000 0.00011 0.00001 -0.02047
|
|
107 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
108 3PY 0.00063 0.00000 -0.00003 -0.00002 0.00144
|
|
109 3PZ 0.00030 0.00000 0.00000 -0.00003 0.00285
|
|
96 97 98 99 100
|
|
96 2S 0.05314
|
|
97 3PX 0.00000 0.00041
|
|
98 3PY 0.00810 0.00000 0.00215
|
|
99 3PZ 0.00416 0.00000 0.00099 0.00080
|
|
100 10 H 1S 0.01414 0.00000 -0.00033 -0.00023 0.38868
|
|
101 2S 0.00927 0.00000 -0.00011 0.00001 0.12237
|
|
102 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
103 3PY -0.00063 0.00000 -0.00003 0.00002 -0.02553
|
|
104 3PZ 0.00030 0.00000 0.00000 -0.00003 -0.01679
|
|
105 11 H 1S -0.01581 0.00000 0.00072 -0.00340 -0.00986
|
|
106 2S -0.00934 0.00000 -0.00037 -0.00221 -0.01761
|
|
107 3PX 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
108 3PY 0.00032 0.00000 0.00016 -0.00002 0.00095
|
|
109 3PZ 0.00236 0.00000 0.00000 -0.00003 0.00037
|
|
101 102 103 104 105
|
|
101 2S 0.04253
|
|
102 3PX 0.00000 0.00033
|
|
103 3PY -0.00722 0.00000 0.00194
|
|
104 3PZ -0.00469 0.00000 0.00114 0.00108
|
|
105 11 H 1S -0.01761 0.00000 -0.00095 0.00037 0.38868
|
|
106 2S -0.01039 0.00000 0.00046 0.00095 0.12237
|
|
107 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
108 3PY -0.00046 0.00000 -0.00013 -0.00001 0.02553
|
|
109 3PZ 0.00095 0.00000 0.00001 0.00015 -0.01679
|
|
106 107 108 109
|
|
106 2S 0.04253
|
|
107 3PX 0.00000 0.00033
|
|
108 3PY 0.00722 0.00000 0.00194
|
|
109 3PZ -0.00469 0.00000 -0.00114 0.00108
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06292
|
|
2 2S -0.02306 0.29894
|
|
3 3S -0.02220 0.16744 0.18480
|
|
4 4PX 0.00000 0.00000 0.00000 0.27665
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42217
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10225 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07494
|
|
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 -0.00057 0.00004 0.00000 -0.00206
|
|
16 2S -0.00056 0.01160 0.00357 0.00000 0.03002
|
|
17 3S -0.00019 0.00435 -0.01057 0.00000 0.01925
|
|
18 4PX 0.00000 0.00000 0.00000 0.02030 0.00000
|
|
19 4PY -0.00200 0.02977 0.02096 0.00000 0.04770
|
|
20 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838
|
|
21 5PX 0.00000 0.00000 0.00000 0.03241 0.00000
|
|
22 5PY -0.00146 0.01687 0.00641 0.00000 0.00536
|
|
23 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850
|
|
24 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
26 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564
|
|
27 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
29 3 C 1S 0.00000 -0.00057 0.00004 0.00000 -0.00206
|
|
30 2S -0.00056 0.01160 0.00357 0.00000 0.03002
|
|
31 3S -0.00019 0.00435 -0.01057 0.00000 0.01925
|
|
32 4PX 0.00000 0.00000 0.00000 0.02030 0.00000
|
|
33 4PY -0.00200 0.02977 0.02096 0.00000 0.04770
|
|
34 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838
|
|
35 5PX 0.00000 0.00000 0.00000 0.03241 0.00000
|
|
36 5PY -0.00146 0.01687 0.00641 0.00000 0.00536
|
|
37 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850
|
|
38 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
40 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564
|
|
41 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
43 4 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
44 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011
|
|
45 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074
|
|
46 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003
|
|
48 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037
|
|
49 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
50 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009
|
|
51 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107
|
|
52 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
54 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020
|
|
55 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
57 5 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
58 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011
|
|
59 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074
|
|
60 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
61 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003
|
|
62 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037
|
|
63 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
64 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009
|
|
65 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107
|
|
66 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
68 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020
|
|
69 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
73 3S 0.00000 0.00007 0.00045 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 4PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
79 5PZ 0.00001 -0.00010 -0.01352 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.00433 0.05220 0.06489 0.00000 0.00000
|
|
86 2S -0.00109 0.01170 0.02533 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00244
|
|
89 3PZ -0.00117 0.00811 0.00389 0.00000 0.00000
|
|
90 8 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162
|
|
91 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547
|
|
92 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
93 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018
|
|
94 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001
|
|
95 9 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162
|
|
96 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547
|
|
97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
98 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018
|
|
99 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001
|
|
100 10 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
101 2S 0.00000 0.00012 0.00059 0.00000 0.00027
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
106 2S 0.00000 0.00012 0.00059 0.00000 0.00027
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.39592
|
|
7 5PX 0.00000 0.13541
|
|
8 5PY 0.00000 0.00000 0.04988
|
|
9 5PZ 0.07109 0.00000 0.00000 0.05278
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00278
|
|
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 -0.00071 0.00000 -0.00195 -0.00009 -0.00002
|
|
16 2S 0.01023 0.00000 0.02025 0.00280 0.00019
|
|
17 3S 0.00931 0.00000 0.01466 0.00264 0.00009
|
|
18 4PX 0.00000 0.03055 0.00000 0.00000 0.00000
|
|
19 4PY 0.02485 0.00000 0.00368 0.00981 0.00023
|
|
20 4PZ 0.00056 0.00000 0.00994 -0.00594 0.00343
|
|
21 5PX 0.00000 0.05745 0.00000 0.00000 0.00000
|
|
22 5PY 0.00934 0.00000 -0.00419 0.00527 -0.00004
|
|
23 5PZ -0.00211 0.00000 0.00514 -0.00577 0.00109
|
|
24 6D 0 0.00323 0.00000 0.00007 0.00119 -0.00036
|
|
25 6D+1 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00001 0.00000 0.00020 -0.00016 -0.00015
|
|
27 6D+2 0.00260 0.00000 -0.00007 0.00036 -0.00021
|
|
28 6D-2 0.00000 0.00232 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00071 0.00000 -0.00195 -0.00009 -0.00002
|
|
30 2S 0.01023 0.00000 0.02025 0.00280 0.00019
|
|
31 3S 0.00931 0.00000 0.01466 0.00264 0.00009
|
|
32 4PX 0.00000 0.03055 0.00000 0.00000 0.00000
|
|
33 4PY 0.02485 0.00000 0.00368 0.00981 0.00023
|
|
34 4PZ 0.00056 0.00000 0.00994 -0.00594 0.00343
|
|
35 5PX 0.00000 0.05745 0.00000 0.00000 0.00000
|
|
36 5PY 0.00934 0.00000 -0.00419 0.00527 -0.00004
|
|
37 5PZ -0.00211 0.00000 0.00514 -0.00577 0.00109
|
|
38 6D 0 0.00323 0.00000 0.00007 0.00119 -0.00036
|
|
39 6D+1 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00001 0.00000 0.00020 -0.00016 -0.00015
|
|
41 6D+2 0.00260 0.00000 -0.00007 0.00036 -0.00021
|
|
42 6D-2 0.00000 0.00232 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.00000 0.00010 0.00045 0.00000
|
|
44 2S -0.00022 0.00000 -0.00103 -0.00469 0.00012
|
|
45 3S -0.00371 0.00000 -0.00185 -0.00795 0.00032
|
|
46 4PX 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
47 4PY -0.00005 0.00000 -0.00013 -0.00130 -0.00002
|
|
48 4PZ -0.00065 0.00000 -0.00171 -0.00414 0.00034
|
|
49 5PX 0.00000 -0.00459 0.00000 0.00000 0.00000
|
|
50 5PY -0.00112 0.00000 0.00095 -0.00170 0.00015
|
|
51 5PZ -0.00464 0.00000 -0.00189 -0.00544 0.00021
|
|
52 6D 0 0.00009 0.00000 -0.00005 0.00002 0.00001
|
|
53 6D+1 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00025 0.00000 0.00005 0.00043 0.00003
|
|
55 6D+2 0.00000 0.00000 0.00000 -0.00004 -0.00001
|
|
56 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00000 0.00010 0.00045 0.00000
|
|
58 2S -0.00022 0.00000 -0.00103 -0.00469 0.00012
|
|
59 3S -0.00371 0.00000 -0.00185 -0.00795 0.00032
|
|
60 4PX 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
61 4PY -0.00005 0.00000 -0.00013 -0.00130 -0.00002
|
|
62 4PZ -0.00065 0.00000 -0.00171 -0.00414 0.00034
|
|
63 5PX 0.00000 -0.00459 0.00000 0.00000 0.00000
|
|
64 5PY -0.00112 0.00000 0.00095 -0.00170 0.00015
|
|
65 5PZ -0.00464 0.00000 -0.00189 -0.00544 0.00021
|
|
66 6D 0 0.00009 0.00000 -0.00005 0.00002 0.00001
|
|
67 6D+1 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00025 0.00000 0.00005 0.00043 0.00003
|
|
69 6D+2 0.00000 0.00000 0.00000 -0.00004 -0.00001
|
|
70 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
72 2S 0.00000 0.00000 0.00000 -0.00098 -0.00001
|
|
73 3S -0.00005 0.00000 0.00000 -0.00232 -0.00014
|
|
74 4PX 0.00000 -0.00102 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
76 4PZ -0.00002 0.00000 0.00000 -0.00169 -0.00001
|
|
77 5PX 0.00000 -0.00658 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
79 5PZ -0.00033 0.00000 0.00000 -0.00353 -0.00031
|
|
80 6D 0 -0.00001 0.00000 0.00000 -0.00014 0.00000
|
|
81 6D+1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.13534 0.00000 0.00000 0.05958 0.00855
|
|
86 2S 0.02681 0.00000 0.00000 0.02243 0.00076
|
|
87 3PX 0.00000 0.00207 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00103 0.00000 0.00000
|
|
89 3PZ 0.00900 0.00000 0.00000 0.00008 0.00018
|
|
90 8 H 1S -0.00002 0.00000 -0.00318 -0.00035 0.00041
|
|
91 2S 0.00012 0.00000 -0.00644 0.00000 0.00027
|
|
92 3PX 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
93 3PY 0.00001 0.00000 0.00041 -0.00001 0.00005
|
|
94 3PZ -0.00002 0.00000 0.00003 -0.00018 0.00000
|
|
95 9 H 1S -0.00002 0.00000 -0.00318 -0.00035 0.00041
|
|
96 2S 0.00012 0.00000 -0.00644 0.00000 0.00027
|
|
97 3PX 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
98 3PY 0.00001 0.00000 0.00041 -0.00001 0.00005
|
|
99 3PZ -0.00002 0.00000 0.00003 -0.00018 0.00000
|
|
100 10 H 1S 0.00000 0.00000 0.00043 0.00029 0.00000
|
|
101 2S 0.00019 0.00000 0.00134 0.00107 -0.00001
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.00043 0.00029 0.00000
|
|
106 2S 0.00019 0.00000 0.00134 0.00107 -0.00001
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00096
|
|
12 6D-1 0.00000 0.00319
|
|
13 6D+2 0.00000 0.00000 0.00163
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00202
|
|
15 2 C 1S 0.00000 -0.00057 -0.00031 0.00000 2.06287
|
|
16 2S 0.00000 0.00392 0.00187 0.00000 -0.02247
|
|
17 3S 0.00000 0.00124 0.00065 0.00000 -0.02431
|
|
18 4PX 0.00155 0.00000 0.00000 0.00398 0.00000
|
|
19 4PY 0.00000 0.00527 0.00026 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00001 0.00261 0.00000 0.00000
|
|
21 5PX 0.00096 0.00000 0.00000 0.00294 0.00000
|
|
22 5PY 0.00000 0.00023 -0.00011 0.00000 0.00000
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|
|
105 11 H 1S 0.00025 0.00000 0.00742 0.00142 0.00000
|
|
106 2S 0.00002 0.00000 0.00061 0.00008 0.00000
|
|
107 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00020
|
|
108 3PY -0.00009 0.00000 0.00012 -0.00002 0.00000
|
|
109 3PZ -0.00020 0.00000 -0.00009 -0.00006 0.00000
|
|
71 72 73 74 75
|
|
71 6 N 1S 2.07713
|
|
72 2S -0.03233 0.38833
|
|
73 3S -0.03762 0.31325 0.40632
|
|
74 4PX 0.00000 0.00000 0.00000 0.36661
|
|
75 4PY 0.00000 0.00000 0.00000 0.00000 0.42330
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.14109 0.00000
|
|
78 5PY 0.00000 0.00000 0.00000 0.00000 0.10040
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
91 2S 0.00000 0.00001 0.00008 0.00000 0.00013
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
96 2S 0.00000 0.00001 0.00008 0.00000 0.00013
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00001 -0.00054 -0.00406 0.00000 -0.00099
|
|
101 2S 0.00018 -0.00228 -0.00569 0.00000 -0.00282
|
|
102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
103 3PY 0.00000 0.00002 0.00012 0.00000 0.00010
|
|
104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
105 11 H 1S 0.00001 -0.00054 -0.00406 0.00000 -0.00099
|
|
106 2S 0.00018 -0.00228 -0.00569 0.00000 -0.00282
|
|
107 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
108 3PY 0.00000 0.00002 0.00012 0.00000 0.00010
|
|
109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 4PZ 0.61985
|
|
77 5PX 0.00000 0.20063
|
|
78 5PY 0.00000 0.00000 0.08780
|
|
79 5PZ 0.25110 0.00000 0.00000 0.38154
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00138
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
86 2S -0.00004 0.00000 0.00000 -0.00063 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00010 0.00023 0.00000
|
|
91 2S 0.00038 0.00000 0.00068 0.00282 0.00001
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00010 0.00023 0.00000
|
|
96 2S 0.00038 0.00000 0.00068 0.00282 0.00001
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00003 0.00000 -0.00421 0.00058 0.00012
|
|
101 2S 0.00005 0.00000 -0.00522 0.00037 0.00006
|
|
102 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
103 3PY 0.00001 0.00000 0.00040 0.00006 0.00001
|
|
104 3PZ -0.00002 0.00000 0.00002 -0.00028 0.00000
|
|
105 11 H 1S 0.00003 0.00000 -0.00421 0.00058 0.00012
|
|
106 2S 0.00005 0.00000 -0.00522 0.00037 0.00006
|
|
107 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
108 3PY 0.00001 0.00000 0.00040 0.00006 0.00001
|
|
109 3PZ -0.00002 0.00000 0.00002 -0.00028 0.00000
|
|
81 82 83 84 85
|
|
81 6D+1 0.00179
|
|
82 6D-1 0.00000 0.00330
|
|
83 6D+2 0.00000 0.00000 0.00089
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00096
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38473
|
|
86 2S 0.00000 0.00000 0.00000 0.00000 0.08945
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
91 2S 0.00000 0.00001 0.00000 0.00000 -0.00208
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
96 2S 0.00000 0.00001 0.00000 0.00000 -0.00208
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
100 10 H 1S 0.00000 -0.00002 0.00024 0.00000 0.00000
|
|
101 2S 0.00000 -0.00002 0.00010 0.00000 -0.00001
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 -0.00002 0.00024 0.00000 0.00000
|
|
106 2S 0.00000 -0.00002 0.00010 0.00000 -0.00001
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 2S 0.05017
|
|
87 3PX 0.00000 0.00037
|
|
88 3PY 0.00000 0.00000 0.00031
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00266
|
|
90 8 H 1S -0.00190 0.00000 -0.00002 0.00000 0.38375
|
|
91 2S -0.00393 0.00000 -0.00011 -0.00005 0.09102
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00190 0.00000 -0.00002 0.00000 0.00000
|
|
96 2S -0.00393 0.00000 -0.00011 -0.00005 -0.00001
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00002 0.00000 0.00000 0.00000 -0.00013
|
|
101 2S -0.00013 0.00000 0.00000 0.00000 -0.00165
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
105 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
106 2S -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.05314
|
|
92 3PX 0.00000 0.00041
|
|
93 3PY 0.00000 0.00000 0.00215
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00080
|
|
95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38375
|
|
96 2S -0.00008 0.00000 0.00000 0.00000 0.09102
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00127 0.00000 0.00000 -0.00002 0.00000
|
|
101 2S -0.00245 0.00000 0.00000 -0.00015 0.00000
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
106 2S 0.00005 0.00000 0.00000 0.00000 -0.00165
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
96 97 98 99 100
|
|
96 2S 0.05314
|
|
97 3PX 0.00000 0.00041
|
|
98 3PY 0.00000 0.00000 0.00215
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00080
|
|
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.38868
|
|
101 2S 0.00005 0.00000 0.00000 0.00000 0.08381
|
|
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S -0.00127 0.00000 0.00000 -0.00002 0.00000
|
|
106 2S -0.00245 0.00000 0.00000 -0.00015 -0.00003
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 2S 0.04253
|
|
102 3PX 0.00000 0.00033
|
|
103 3PY 0.00000 0.00000 0.00194
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00108
|
|
105 11 H 1S -0.00003 0.00000 0.00000 0.00000 0.38868
|
|
106 2S -0.00026 0.00000 0.00000 0.00000 0.08381
|
|
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109
|
|
106 2S 0.04253
|
|
107 3PX 0.00000 0.00033
|
|
108 3PY 0.00000 0.00000 0.00194
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00108
|
|
Gross orbital populations:
|
|
1
|
|
1 1 C 1S 1.99869
|
|
2 2S 0.67518
|
|
3 3S 0.41506
|
|
4 4PX 0.49353
|
|
5 4PY 0.76840
|
|
6 4PZ 0.73278
|
|
7 5PX 0.40581
|
|
8 5PY 0.19432
|
|
9 5PZ 0.17053
|
|
10 6D 0 0.02403
|
|
11 6D+1 0.00637
|
|
12 6D-1 0.02408
|
|
13 6D+2 0.01295
|
|
14 6D-2 0.01660
|
|
15 2 C 1S 1.99869
|
|
16 2S 0.66319
|
|
17 3S 0.47223
|
|
18 4PX 0.54925
|
|
19 4PY 0.72979
|
|
20 4PZ 0.74831
|
|
21 5PX 0.46891
|
|
22 5PY 0.21923
|
|
23 5PZ 0.19855
|
|
24 6D 0 0.02241
|
|
25 6D+1 0.01061
|
|
26 6D-1 0.02699
|
|
27 6D+2 0.00922
|
|
28 6D-2 0.00770
|
|
29 3 C 1S 1.99869
|
|
30 2S 0.66319
|
|
31 3S 0.47223
|
|
32 4PX 0.54925
|
|
33 4PY 0.72979
|
|
34 4PZ 0.74831
|
|
35 5PX 0.46891
|
|
36 5PY 0.21923
|
|
37 5PZ 0.19855
|
|
38 6D 0 0.02241
|
|
39 6D+1 0.01061
|
|
40 6D-1 0.02699
|
|
41 6D+2 0.00922
|
|
42 6D-2 0.00770
|
|
43 4 C 1S 1.99859
|
|
44 2S 0.67990
|
|
45 3S 0.36274
|
|
46 4PX 0.50157
|
|
47 4PY 0.71834
|
|
48 4PZ 0.75110
|
|
49 5PX 0.39612
|
|
50 5PY 0.16557
|
|
51 5PZ 0.12581
|
|
52 6D 0 0.02865
|
|
53 6D+1 0.01520
|
|
54 6D-1 0.04327
|
|
55 6D+2 0.01385
|
|
56 6D-2 0.01285
|
|
57 5 C 1S 1.99859
|
|
58 2S 0.67990
|
|
59 3S 0.36274
|
|
60 4PX 0.50157
|
|
61 4PY 0.71834
|
|
62 4PZ 0.75110
|
|
63 5PX 0.39612
|
|
64 5PY 0.16557
|
|
65 5PZ 0.12581
|
|
66 6D 0 0.02865
|
|
67 6D+1 0.01520
|
|
68 6D-1 0.04327
|
|
69 6D+2 0.01385
|
|
70 6D-2 0.01285
|
|
71 6 N 1S 1.99897
|
|
72 2S 0.77811
|
|
73 3S 0.78272
|
|
74 4PX 0.59747
|
|
75 4PY 0.73934
|
|
76 4PZ 0.95549
|
|
77 5PX 0.51490
|
|
78 5PY 0.29730
|
|
79 5PZ 0.64294
|
|
80 6D 0 0.00545
|
|
81 6D+1 0.00677
|
|
82 6D-1 0.02021
|
|
83 6D+2 0.00709
|
|
84 6D-2 0.00724
|
|
85 7 H 1S 0.76110
|
|
86 2S 0.17209
|
|
87 3PX 0.00517
|
|
88 3PY 0.00398
|
|
89 3PZ 0.02272
|
|
90 8 H 1S 0.76005
|
|
91 2S 0.17973
|
|
92 3PX 0.00597
|
|
93 3PY 0.01843
|
|
94 3PZ 0.00783
|
|
95 9 H 1S 0.76005
|
|
96 2S 0.17973
|
|
97 3PX 0.00597
|
|
98 3PY 0.01843
|
|
99 3PZ 0.00783
|
|
100 10 H 1S 0.76547
|
|
101 2S 0.16422
|
|
102 3PX 0.00490
|
|
103 3PY 0.01665
|
|
104 3PZ 0.00941
|
|
105 11 H 1S 0.76547
|
|
106 2S 0.16422
|
|
107 3PX 0.00490
|
|
108 3PY 0.01665
|
|
109 3PZ 0.00941
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.630955 0.546385 0.546385 -0.060578 -0.060578 -0.034881
|
|
2 C 0.546385 4.818850 -0.044916 0.544735 -0.030540 -0.047120
|
|
3 C 0.546385 -0.044916 4.818850 -0.030540 0.544735 -0.047120
|
|
4 C -0.060578 0.544735 -0.030540 4.517149 -0.109710 0.544988
|
|
5 C -0.060578 -0.030540 0.544735 -0.109710 4.517149 0.544988
|
|
6 N -0.034881 -0.047120 -0.047120 0.544988 0.544988 6.431619
|
|
7 H 0.429407 -0.037038 -0.037038 0.005213 0.005213 -0.000737
|
|
8 H -0.033813 0.416613 0.006118 -0.029208 -0.000182 0.004488
|
|
9 H -0.033813 0.006118 0.416613 -0.000182 -0.029208 0.004488
|
|
10 H 0.004426 -0.047983 -0.000026 0.428391 0.003313 -0.023362
|
|
11 H 0.004426 -0.000026 -0.047983 0.003313 0.428391 -0.023362
|
|
7 8 9 10 11
|
|
1 C 0.429407 -0.033813 -0.033813 0.004426 0.004426
|
|
2 C -0.037038 0.416613 0.006118 -0.047983 -0.000026
|
|
3 C -0.037038 0.006118 0.416613 -0.000026 -0.047983
|
|
4 C 0.005213 -0.029208 -0.000182 0.428391 0.003313
|
|
5 C 0.005213 -0.000182 -0.029208 0.003313 0.428391
|
|
6 N -0.000737 0.004488 0.004488 -0.023362 -0.023362
|
|
7 H 0.617134 -0.008380 -0.008380 -0.000163 -0.000163
|
|
8 H -0.008380 0.622279 -0.000110 -0.005851 0.000056
|
|
9 H -0.008380 -0.000110 0.622279 0.000056 -0.005851
|
|
10 H -0.000163 -0.005851 0.000056 0.602181 -0.000335
|
|
11 H -0.000163 0.000056 -0.005851 -0.000335 0.602181
|
|
Mulliken charges:
|
|
1
|
|
1 C 0.061676
|
|
2 C -0.125079
|
|
3 C -0.125079
|
|
4 C 0.186428
|
|
5 C 0.186428
|
|
6 N -0.353991
|
|
7 H 0.034935
|
|
8 H 0.027990
|
|
9 H 0.027990
|
|
10 H 0.039350
|
|
11 H 0.039350
|
|
Sum of Mulliken charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.096611
|
|
2 C -0.097089
|
|
3 C -0.097089
|
|
4 C 0.225779
|
|
5 C 0.225779
|
|
6 N -0.353991
|
|
Electronic spatial extent (au): <R**2>= 433.1170
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.2087 Tot= 2.2087
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -38.2959 YY= -29.2409 ZZ= -36.1272
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -3.7412 YY= 5.3138 ZZ= -1.5726
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7621 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.7022 XZZ= 0.0000 YZZ= 0.0000
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YYZ= 2.8062 XYZ= 0.0000
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Hexadecapole moment (field-independent basis, Debye-Ang**3):
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XXXX= -41.6390 YYYY= -247.3173 ZZZZ= -278.0620 XXXY= 0.0000
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XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
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ZZZY= 0.0000 XXYY= -58.1172 XXZZ= -55.9251 YYZZ= -79.1909
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XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
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N-N= 2.065219773519D+02 E-N=-9.882484915118D+02 KE= 2.464834063967D+02
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Symmetry A1 KE= 1.612569811794D+02
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Symmetry A2 KE= 2.103829958171D+00
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Symmetry B1 KE= 4.375034697179D+00
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Symmetry B2 KE= 7.874756056200D+01
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Orbital energies and kinetic energies (alpha):
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1 2
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1 (A1)--O -15.565782 22.126581
|
|
2 (B2)--O -11.276524 16.027591
|
|
3 (A1)--O -11.276508 16.026254
|
|
4 (A1)--O -11.261886 16.025910
|
|
5 (B2)--O -11.244217 16.025859
|
|
6 (A1)--O -11.244168 16.026416
|
|
7 (A1)--O -1.257017 1.802908
|
|
8 (A1)--O -1.089422 1.670734
|
|
9 (B2)--O -1.033131 1.615264
|
|
10 (A1)--O -0.857428 1.537060
|
|
11 (B2)--O -0.854488 1.540558
|
|
12 (A1)--O -0.719413 0.983124
|
|
13 (B2)--O -0.657705 1.552169
|
|
14 (A1)--O -0.651767 1.259966
|
|
15 (B2)--O -0.595798 1.201394
|
|
16 (A1)--O -0.573940 1.358351
|
|
17 (B1)--O -0.538406 1.007882
|
|
18 (B2)--O -0.516729 1.410945
|
|
19 (A1)--O -0.414370 1.811186
|
|
20 (B1)--O -0.380594 1.179635
|
|
21 (A2)--O -0.345326 1.051915
|
|
22 (B1)--V 0.117212 1.315614
|
|
23 (A2)--V 0.131619 1.175614
|
|
24 (A1)--V 0.183156 0.605806
|
|
25 (B2)--V 0.214617 0.569403
|
|
26 (A1)--V 0.229238 0.618102
|
|
27 (B2)--V 0.253516 0.650048
|
|
28 (A1)--V 0.260916 0.645574
|
|
29 (B1)--V 0.341711 1.447128
|
|
30 (A1)--V 0.383081 1.295029
|
|
31 (B2)--V 0.435611 1.177319
|
|
32 (A1)--V 0.467157 1.257115
|
|
33 (B2)--V 0.473078 1.367234
|
|
34 (B2)--V 0.552423 1.080116
|
|
35 (A1)--V 0.576455 1.636799
|
|
36 (A1)--V 0.637402 1.676854
|
|
37 (B1)--V 0.666773 1.853903
|
|
38 (B2)--V 0.687561 1.996412
|
|
39 (A2)--V 0.718187 1.823004
|
|
40 (A1)--V 0.724500 1.788070
|
|
41 (B2)--V 0.727036 1.900022
|
|
42 (A1)--V 0.730767 2.130135
|
|
43 (B1)--V 0.733675 1.926483
|
|
44 (A1)--V 0.789972 2.396176
|
|
45 (B2)--V 0.806212 1.942931
|
|
46 (A2)--V 0.813672 2.118600
|
|
47 (A1)--V 0.848529 2.210526
|
|
48 (B1)--V 0.850770 2.256742
|
|
49 (B2)--V 0.878255 2.313374
|
|
50 (B2)--V 0.945074 2.450988
|
|
51 (A1)--V 0.969465 2.469685
|
|
52 (A1)--V 0.992334 2.363196
|
|
53 (B1)--V 1.057517 1.690342
|
|
54 (A1)--V 1.085118 2.066225
|
|
55 (B2)--V 1.087415 2.396958
|
|
56 (A1)--V 1.139542 2.384918
|
|
57 (B1)--V 1.161937 2.972678
|
|
58 (A2)--V 1.167385 1.848758
|
|
59 (B2)--V 1.193760 1.953322
|
|
60 (A1)--V 1.216191 2.058316
|
|
61 (B2)--V 1.224723 2.559750
|
|
62 (A2)--V 1.245673 1.866274
|
|
63 (B1)--V 1.275071 1.897530
|
|
64 (A1)--V 1.314573 2.477482
|
|
65 (B2)--V 1.347091 2.150334
|
|
66 (A2)--V 1.372072 2.008369
|
|
67 (B1)--V 1.438320 2.115712
|
|
68 (A1)--V 1.499717 2.217105
|
|
69 (A1)--V 1.509335 2.293065
|
|
70 (B2)--V 1.561880 2.295634
|
|
71 (B1)--V 1.743680 2.296251
|
|
72 (A1)--V 1.747109 2.570327
|
|
73 (B2)--V 1.748219 2.627476
|
|
74 (A2)--V 1.769399 2.420311
|
|
75 (A1)--V 1.844121 2.756424
|
|
76 (B2)--V 1.845502 2.624384
|
|
77 (B1)--V 1.889475 2.359689
|
|
78 (A1)--V 1.899988 2.557620
|
|
79 (B2)--V 1.911626 2.847169
|
|
80 (A1)--V 1.922759 2.901365
|
|
81 (A2)--V 1.969969 2.427545
|
|
82 (B1)--V 1.994062 2.547341
|
|
83 (B2)--V 2.021763 2.928065
|
|
84 (A1)--V 2.026169 3.163107
|
|
85 (B1)--V 2.066632 2.794071
|
|
86 (B2)--V 2.131640 3.179429
|
|
87 (B2)--V 2.163262 3.529688
|
|
88 (A1)--V 2.176359 3.769120
|
|
89 (A2)--V 2.222606 2.970070
|
|
90 (A1)--V 2.236268 3.618739
|
|
91 (B2)--V 2.274206 3.242125
|
|
92 (A2)--V 2.275649 2.788426
|
|
93 (A1)--V 2.294698 3.334831
|
|
94 (B1)--V 2.362154 2.966845
|
|
95 (B2)--V 2.428960 3.584656
|
|
96 (A1)--V 2.541839 3.919758
|
|
97 (B1)--V 2.649348 3.393054
|
|
98 (A1)--V 2.733609 4.351385
|
|
99 (B2)--V 2.774092 4.329529
|
|
100 (A2)--V 2.790759 3.616727
|
|
101 (A1)--V 2.805194 4.220791
|
|
102 (B2)--V 2.822160 4.347214
|
|
103 (A1)--V 2.911206 4.194457
|
|
104 (B2)--V 3.051542 4.263389
|
|
105 (A1)--V 3.094145 4.343031
|
|
106 (B2)--V 3.219946 4.774772
|
|
107 (A1)--V 3.272319 4.650095
|
|
108 (B2)--V 3.302832 4.806752
|
|
109 (A1)--V 3.912625 5.190541
|
|
Total kinetic energy from orbitals= 2.464834063967D+02
|
|
Leave Link 601 at Wed Nov 4 04:08:51 2020, MaxMem= 33554432 cpu: 13.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H5N1\LOOS\04-Nov-2020\0
|
|
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyridine\\0,1\C,0,0.,0.,-1.4099
|
|
986996\C,0,0.,1.1932680671,-0.698883752\C,0,0.,-1.1932680671,-0.698883
|
|
752\C,0,0.,1.1398402671,0.6914739111\C,0,0.,-1.1398402671,0.6914739111
|
|
\N,0,0.,0.,1.3905662171\H,0,0.,0.,-2.4905276368\H,0,0.,2.1472344587,-1
|
|
.20454196\H,0,0.,-2.1472344587,-1.20454196\H,0,0.,2.0535202019,1.27183
|
|
28694\H,0,0.,-2.0535202019,1.2718328694\\Version=ES64L-G09RevD.01\Stat
|
|
e=1-A1\HF=-246.7151847\MP2=-247.5226565\MP3=-247.54922\MP4D=-247.57063
|
|
16\MP4DQ=-247.5479257\MP4SDQ=-247.5546838\CCSD=-247.5558861\CCSD(T)=-2
|
|
47.592917\RMSD=3.517e-09\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@
|
|
|
|
|
|
DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN
|
|
REARRANGED, SPELL "PEPSI COLA"?
|
|
Job cpu time: 0 days 7 hours 57 minutes 37.0 seconds.
|
|
File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Nov 4 04:08:52 2020.
|