7575 lines
508 KiB
Plaintext
7575 lines
508 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=tetrazine_MP5.inp
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Output=tetrazine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145463/Gau-20952.inp" -scrdir="/mnt/beegfs/tmpdir/1145463/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20953.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-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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%mem=120gb
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-------------------------------
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#p MP5/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=2,16=1,25=1,30=1,116=2/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=5,10=1/1,4;
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9/5=5/16,15;
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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 Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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---------
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tetrazine
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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. 2.38208
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C 0. 0. -2.38208
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N 2.25673 0. 1.24973
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N -2.25673 0. 1.24973
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N 2.25673 0. -1.24973
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N -2.25673 0. -1.24973
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H 0. 0. 4.41851
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H 0. 0. -4.41851
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NAtoms= 8 NQM= 8 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
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IAtWgt= 12 12 14 14 14 14 1 1
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AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250
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NucSpn= 0 0 2 2 2 2 1 1
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AtZEff= 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 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4
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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 1.260543
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2 6 0 0.000000 0.000000 -1.260543
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3 7 0 1.194211 0.000000 0.661330
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4 7 0 -1.194211 0.000000 0.661330
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5 7 0 1.194211 0.000000 -0.661330
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6 7 0 -1.194211 0.000000 -0.661330
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7 1 0 0.000000 0.000000 2.338174
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8 1 0 0.000000 0.000000 -2.338174
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.521087 0.000000
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3 N 1.336113 2.262684 0.000000
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4 N 1.336113 2.262684 2.388423 0.000000
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5 N 2.262684 1.336113 1.322660 2.730200 0.000000
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6 N 2.262684 1.336113 2.730200 1.322660 2.388423
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7 H 1.077631 3.598718 2.058628 2.058628 3.228493
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8 H 3.598718 1.077631 3.228493 3.228493 2.058628
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6 7 8
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6 N 0.000000
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7 H 3.228493 0.000000
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8 H 2.058628 4.676349 0.000000
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Stoichiometry C2H2N4
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Framework group D2H[C2"(HC.CH),SG(N4)]
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Deg. of freedom 4
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Full point group D2H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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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 1.260543
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2 6 0 0.000000 0.000000 -1.260543
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3 7 0 0.000000 1.194211 0.661330
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4 7 0 0.000000 -1.194211 0.661330
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5 7 0 0.000000 1.194211 -0.661330
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6 7 0 0.000000 -1.194211 -0.661330
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7 1 0 0.000000 0.000000 2.338174
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8 1 0 0.000000 0.000000 -2.338174
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475
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Leave Link 202 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.1
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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 142 were deleted.
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There are 22 symmetry adapted cartesian basis functions of AG symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 15 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 5 symmetry adapted cartesian basis functions of AU symmetry.
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There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 14 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 20 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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94 basis functions, 212 primitive gaussians, 100 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 212.8576748110 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= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8
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NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8
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Leave Link 302 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.2
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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= -294.758814856445
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Alpha Orbitals:
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Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
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(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
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(AG) (B2G) (B1U) (B3G)
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Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
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(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
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(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
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(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
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(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
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(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
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(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
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(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
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(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
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Beta Orbitals:
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Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
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(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
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(AG) (B2G) (B1U) (B3G)
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Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
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(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
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(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
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(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
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(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
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(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
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(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
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(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
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(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
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The electronic state of the initial guess is 1-AG.
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Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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Leave Link 401 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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UHF open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11339634.
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IVT= 50706 IEndB= 50706 NGot= 16106127360 MDV= 16103452433
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LenX= 16103452433 LenY= 16103441992
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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= 4465 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= -294.526372633995
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DIIS: error= 4.48D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02
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ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01
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IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-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= 0.444 Goal= None Shift= 0.000
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Gap= 0.444 Goal= None Shift= 0.000
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GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F
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DIIS: error= 5.41D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03
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ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01
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IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
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Coeff-Com: -0.218D-01 0.102D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.206D-01 0.102D+01
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Gap= 0.447 Goal= None Shift= 0.000
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Gap= 0.447 Goal= None Shift= 0.000
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RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -294.615467440877 Delta-E= -0.002590957737 Rises=F Damp=F
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DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -294.615467440877 IErMin= 3 ErrMin= 1.47D-03
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ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02
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IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
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Coeff-Com: -0.148D-01 0.114D+00 0.901D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.145D-01 0.112D+00 0.902D+00
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Gap= 0.450 Goal= None Shift= 0.000
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Gap= 0.450 Goal= None Shift= 0.000
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RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -294.615707191043 Delta-E= -0.000239750166 Rises=F Damp=F
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DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -294.615707191043 IErMin= 4 ErrMin= 6.77D-04
|
|
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
|
|
Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -294.615739433274 Delta-E= -0.000032242230 Rises=F Damp=F
|
|
DIIS: error= 1.50D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04
|
|
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
|
|
Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -294.615742799296 Delta-E= -0.000003366023 Rises=F Damp=F
|
|
DIIS: error= 3.73D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -294.615742799296 IErMin= 6 ErrMin= 3.73D-05
|
|
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
|
|
Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -294.615743025928 Delta-E= -0.000000226632 Rises=F Damp=F
|
|
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -294.615743025928 IErMin= 7 ErrMin= 1.55D-05
|
|
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
|
|
Coeff-Com: 0.138D+01
|
|
Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
|
|
Coeff: 0.138D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -294.615743072650 Delta-E= -0.000000046721 Rises=F Damp=F
|
|
DIIS: error= 3.24D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06
|
|
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
|
|
Coeff-Com: -0.375D+00 0.131D+01
|
|
Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
|
|
Coeff: -0.375D+00 0.131D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -294.615743073675 Delta-E= -0.000000001026 Rises=F Damp=F
|
|
DIIS: error= 4.41D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07
|
|
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
|
|
Coeff-Com: 0.113D-01-0.207D+00 0.119D+01
|
|
Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
|
|
Coeff: 0.113D-01-0.207D+00 0.119D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F
|
|
DIIS: error= 4.65D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08
|
|
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
|
|
Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
|
|
Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
|
|
Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.64D-11 OVMax= 3.20D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -294.615743073694 Delta-E= 0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 5.15D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09
|
|
ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
|
|
Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
|
|
Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
|
|
Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
Gap= 0.451 Goal= None Shift= 0.000
|
|
RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 7.28D-12 OVMax= 4.31D-08
|
|
|
|
SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.23D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 5.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
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 1.17D-04
|
|
Largest core mixing into a valence orbital is 5.64D-05
|
|
Largest valence mixing into a core orbital is 1.17D-04
|
|
Largest core mixing into a valence orbital is 5.64D-05
|
|
Range of M.O.s used for correlation: 7 94
|
|
NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73
|
|
Leave Link 801 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 88 LenV= 16105728554
|
|
LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727
|
|
LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0
|
|
NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232
|
|
LnScr1= 19464192 LExtra= 0 Total= 102520071
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 88.
|
|
(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.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 88 LenV= 16105728554
|
|
LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671
|
|
LTotAB= 0 MaxLAS= 6375248 LenRXY= 0
|
|
NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232
|
|
LnScr1= 19464192 LExtra= 0 Total= 64247415
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 88.
|
|
(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.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00
|
|
alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00
|
|
beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00
|
|
ANorm= 0.1148348963D+01
|
|
E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03
|
|
Leave Link 804 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 31.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
|
|
CIDS: MDV= 16106127360.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=F.
|
|
Using DO4UQ or CC4UQ for 2nd and later iterations.
|
|
MP4(SDTQ)
|
|
=========
|
|
E(PMP3)= -0.29551520003D+03
|
|
MP4(D)= -0.26355576D-01
|
|
MP4(S)= -0.97631282D-02
|
|
MP4(R+Q)= 0.27330193D-01
|
|
Time for triples= 355.99 seconds.
|
|
MP4(T)= -0.50324862D-01
|
|
E3= -0.35339684D-02 EUMP3= -0.29551520003D+03
|
|
E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03
|
|
E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03
|
|
E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03
|
|
Largest amplitude= 8.25D-02
|
|
|
|
S**2, projected HF & approx projected MPn energies after annihilation of
|
|
unwanted spin states (see manual for definitions):
|
|
|
|
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
|
|
annihilated
|
|
s+1 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
|
|
s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
|
|
s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
|
|
s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
|
|
s+1 to s+5 0.00000 0.00000 -294.615743
|
|
s+1 to s+6 0.00000 0.00000 -294.615743
|
|
|
|
Leave Link 916 at Thu Nov 5 20:39:08 2020, MaxMem= 16106127360 cpu: 467.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
|
|
UMP5: MDV=**********.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
MP5
|
|
===
|
|
Saving the triples amplitudes on disk, using 660906960 words of disk space.
|
|
Time for triples= 2116.80 seconds.
|
|
Disk space used for TT scratch files : 1312932375 words
|
|
E5TTaaa = 0.32030945D-04
|
|
E5TTaab = -0.14452382D-02
|
|
E5TTabb = -0.14452382D-02
|
|
E5TTbbb = 0.32030945D-04
|
|
E5TT = -0.28264146D-02
|
|
E5TQ2 = 0.13378446D-01
|
|
EQQ2 = -0.87466060D-02
|
|
EMP5QQ(I) = 0.17918963576D-02
|
|
Time for triples= 3982.55 seconds.
|
|
EMP5DT = 0.85215156989D-02
|
|
EMP5(ST+TQ(I)) = 0.44399101101D-02
|
|
EMP5DQ = 0.20588605584D-02
|
|
EMP5DD = -0.44263044811D-02
|
|
EMP5SS = -0.20413091982D-02
|
|
EMP5SD = 0.21509517229D-02
|
|
DEMP5 = 0.14300945755D-01 MP5 = -0.29556001246D+03
|
|
Pade Approximates from MP energies
|
|
[1,0] = -0.29551521403D+03
|
|
[1,1] = -0.29551144136D+03
|
|
[2,1] = -0.29556554030D+03
|
|
Leave Link 915 at Thu Nov 5 22:16:07 2020, MaxMem= 16106127360 cpu: 43633.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Alpha Orbitals:
|
|
Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U)
|
|
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U)
|
|
(AG) (B1G) (B2G) (B3G)
|
|
Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U)
|
|
(B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U)
|
|
(B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G)
|
|
(B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G)
|
|
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
|
|
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U)
|
|
(B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU)
|
|
(B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U)
|
|
(AG) (B1U) (B1U) (B3G) (B3G) (B1U)
|
|
Beta Orbitals:
|
|
Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U)
|
|
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U)
|
|
(AG) (B1G) (B2G) (B3G)
|
|
Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U)
|
|
(B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U)
|
|
(B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G)
|
|
(B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G)
|
|
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
|
|
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U)
|
|
(B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU)
|
|
(B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U)
|
|
(AG) (B1U) (B1U) (B3G) (B3G) (B1U)
|
|
The electronic state is 1-AG.
|
|
Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
|
|
Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
|
|
Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
|
|
Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
|
|
Alpha occ. eigenvalues -- -0.41619
|
|
Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366
|
|
Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321
|
|
Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270
|
|
Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353
|
|
Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637
|
|
Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872
|
|
Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012
|
|
Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225
|
|
Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688
|
|
Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312
|
|
Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552
|
|
Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774
|
|
Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341
|
|
Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188
|
|
Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514
|
|
Beta occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
|
|
Beta occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
|
|
Beta occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
|
|
Beta occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
|
|
Beta occ. eigenvalues -- -0.41619
|
|
Beta virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366
|
|
Beta virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321
|
|
Beta virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270
|
|
Beta virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353
|
|
Beta virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637
|
|
Beta virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872
|
|
Beta virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012
|
|
Beta virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225
|
|
Beta virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688
|
|
Beta virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312
|
|
Beta virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552
|
|
Beta virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774
|
|
Beta virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341
|
|
Beta virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188
|
|
Beta virt. eigenvalues -- 3.22141 3.43104 3.76514
|
|
Alpha Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O
|
|
Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
|
|
1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513
|
|
2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264
|
|
3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153
|
|
10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513
|
|
16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264
|
|
17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153
|
|
24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014
|
|
30 2S 0.00832 0.00844 0.00820 0.00844 0.00052
|
|
31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007
|
|
34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162
|
|
37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039
|
|
38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006
|
|
41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014
|
|
44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052
|
|
45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007
|
|
48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162
|
|
51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039
|
|
52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006
|
|
55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014
|
|
58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052
|
|
59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007
|
|
62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162
|
|
65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039
|
|
66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006
|
|
69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014
|
|
72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052
|
|
73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007
|
|
76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162
|
|
79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039
|
|
80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006
|
|
83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018
|
|
86 2S 0.00000 0.00069 0.00000 0.00046 0.00114
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028
|
|
90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018
|
|
91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028
|
|
6 7 8 9 10
|
|
(AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O
|
|
Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
|
|
1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000
|
|
2 2S 0.01234 0.14216 0.00000 0.23941 0.00000
|
|
3 3S -0.00213 0.01780 0.00000 0.11035 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860
|
|
6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760
|
|
9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000
|
|
10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747
|
|
13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000
|
|
16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000
|
|
17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.11250 0.00000 -0.23860
|
|
20 4PZ 0.00032 0.07020 0.00000 -0.05542 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00050 0.00000 -0.01760
|
|
23 5PZ 0.00117 -0.01277 0.00000 -0.02485 0.00000
|
|
24 6D 0 0.00022 -0.00183 0.00000 0.00743 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.02543 0.00000 -0.02747
|
|
27 6D+2 -0.00066 -0.01127 0.00000 0.01897 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.00018 -0.09465 -0.10703 -0.07248 -0.09196
|
|
30 2S 0.00029 0.19515 0.22455 0.15394 0.20240
|
|
31 3S -0.00092 0.16362 0.18595 0.15363 0.21089
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00005 -0.06048 -0.03136 -0.08185 -0.06488
|
|
34 4PZ -0.00010 -0.06249 -0.08684 0.07240 0.09942
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00071 -0.03252 -0.01829 -0.03697 -0.02750
|
|
37 5PZ -0.00010 -0.01681 -0.02027 0.01796 0.04576
|
|
38 6D 0 -0.00003 0.00927 0.01642 -0.01018 -0.00718
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00014 0.00138 0.00189 -0.00933 -0.01095
|
|
41 6D+2 0.00022 -0.00782 -0.00283 -0.01065 -0.00654
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.00018 -0.09465 0.10703 -0.07248 0.09196
|
|
44 2S 0.00029 0.19515 -0.22455 0.15394 -0.20240
|
|
45 3S -0.00092 0.16362 -0.18595 0.15363 -0.21089
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00005 0.06048 -0.03136 0.08185 -0.06488
|
|
48 4PZ -0.00010 -0.06249 0.08684 0.07240 -0.09942
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00071 0.03252 -0.01829 0.03697 -0.02750
|
|
51 5PZ -0.00010 -0.01681 0.02027 0.01796 -0.04576
|
|
52 6D 0 -0.00003 0.00927 -0.01642 -0.01018 0.00718
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00014 -0.00138 0.00189 0.00933 -0.01095
|
|
55 6D+2 0.00022 -0.00782 0.00283 -0.01065 0.00654
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.00018 -0.09465 -0.10703 0.07248 0.09196
|
|
58 2S 0.00029 0.19515 0.22455 -0.15394 -0.20240
|
|
59 3S -0.00092 0.16362 0.18595 -0.15363 -0.21089
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00005 -0.06048 -0.03136 0.08185 0.06488
|
|
62 4PZ 0.00010 0.06249 0.08684 0.07240 0.09942
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00071 -0.03252 -0.01829 0.03697 0.02750
|
|
65 5PZ 0.00010 0.01681 0.02027 0.01796 0.04576
|
|
66 6D 0 -0.00003 0.00927 0.01642 0.01018 0.00718
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00014 -0.00138 -0.00189 -0.00933 -0.01095
|
|
69 6D+2 0.00022 -0.00782 -0.00283 0.01065 0.00654
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.00018 -0.09465 0.10703 0.07248 -0.09196
|
|
72 2S 0.00029 0.19515 -0.22455 -0.15394 0.20240
|
|
73 3S -0.00092 0.16362 -0.18595 -0.15363 0.21089
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00005 0.06048 -0.03136 -0.08185 0.06488
|
|
76 4PZ 0.00010 0.06249 -0.08684 0.07240 -0.09942
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.00071 0.03252 -0.01829 -0.03697 0.02750
|
|
79 5PZ 0.00010 0.01681 -0.02027 0.01796 -0.04576
|
|
80 6D 0 -0.00003 0.00927 -0.01642 0.01018 -0.00718
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00014 0.00138 -0.00189 0.00933 -0.01095
|
|
83 6D+2 0.00022 -0.00782 0.00283 0.01065 -0.00654
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.00018 0.02416 0.00000 0.07806 0.00000
|
|
86 2S 0.00130 -0.00593 0.00000 0.00999 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00517 0.00000 0.00520
|
|
89 3PZ 0.00026 -0.00609 0.00000 -0.01275 0.00000
|
|
90 8 H 1S -0.00018 0.02416 0.00000 -0.07806 0.00000
|
|
91 2S 0.00130 -0.00593 0.00000 -0.00999 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00517 0.00000 -0.00520
|
|
94 3PZ -0.00026 0.00609 0.00000 -0.01275 0.00000
|
|
11 12 13 14 15
|
|
(AG)--O (B2U)--O (AG)--O (B1U)--O (B3U)--O
|
|
Eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
|
|
1 1 C 1S -0.10699 0.00000 -0.00980 -0.04415 0.00000
|
|
2 2S 0.23633 0.00000 0.01289 0.09252 0.00000
|
|
3 3S 0.16994 0.00000 0.04349 0.08794 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
|
|
5 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
|
|
6 4PZ 0.02836 0.00000 0.24925 0.29810 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
|
|
8 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
|
|
9 5PZ -0.01410 0.00000 0.07397 0.10604 0.00000
|
|
10 6D 0 -0.00514 0.00000 -0.00871 0.01659 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02255
|
|
12 6D-1 0.00000 -0.01678 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.01279 0.00000 0.00442 0.01466 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.10699 0.00000 -0.00980 0.04415 0.00000
|
|
16 2S 0.23633 0.00000 0.01289 -0.09252 0.00000
|
|
17 3S 0.16994 0.00000 0.04349 -0.08794 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
|
|
19 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
|
|
20 4PZ -0.02836 0.00000 -0.24925 0.29810 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
|
|
22 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
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23 5PZ 0.01410 0.00000 -0.07397 0.10604 0.00000
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|
24 6D 0 -0.00514 0.00000 -0.00871 -0.01659 0.00000
|
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25 6D+1 0.00000 0.00000 0.00000 0.00000 0.02255
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26 6D-1 0.00000 0.01678 0.00000 0.00000 0.00000
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27 6D+2 -0.01279 0.00000 0.00442 -0.01466 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.03371 -0.00192 -0.02750 0.04337 0.00000
|
|
30 2S -0.07649 -0.00131 0.06501 -0.10042 0.00000
|
|
31 3S -0.09166 0.01482 0.09630 -0.13204 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
33 4PY -0.11596 -0.15259 0.18828 0.03581 0.00000
|
|
34 4PZ 0.17786 0.23527 0.03781 -0.02071 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
36 5PY -0.03420 -0.06202 0.09969 0.00554 0.00000
|
|
37 5PZ 0.06286 0.09870 0.02947 -0.00202 0.00000
|
|
38 6D 0 -0.01922 -0.01805 0.00869 0.01154 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
|
|
40 6D-1 -0.00575 -0.00706 -0.01463 -0.00274 0.00000
|
|
41 6D+2 -0.00860 -0.00916 0.01197 0.00422 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
|
|
43 4 N 1S 0.03371 0.00192 -0.02750 0.04337 0.00000
|
|
44 2S -0.07649 0.00131 0.06501 -0.10042 0.00000
|
|
45 3S -0.09166 -0.01482 0.09630 -0.13204 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
47 4PY 0.11596 -0.15259 -0.18828 -0.03581 0.00000
|
|
48 4PZ 0.17786 -0.23527 0.03781 -0.02071 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
50 5PY 0.03420 -0.06202 -0.09969 -0.00554 0.00000
|
|
51 5PZ 0.06286 -0.09870 0.02947 -0.00202 0.00000
|
|
52 6D 0 -0.01922 0.01805 0.00869 0.01154 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
|
|
54 6D-1 0.00575 -0.00706 0.01463 0.00274 0.00000
|
|
55 6D+2 -0.00860 0.00916 0.01197 0.00422 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
|
|
57 5 N 1S 0.03371 -0.00192 -0.02750 -0.04337 0.00000
|
|
58 2S -0.07649 -0.00131 0.06501 0.10042 0.00000
|
|
59 3S -0.09166 0.01482 0.09630 0.13204 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
61 4PY -0.11596 -0.15259 0.18828 -0.03581 0.00000
|
|
62 4PZ -0.17786 -0.23527 -0.03781 -0.02071 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
64 5PY -0.03420 -0.06202 0.09969 -0.00554 0.00000
|
|
65 5PZ -0.06286 -0.09870 -0.02947 -0.00202 0.00000
|
|
66 6D 0 -0.01922 -0.01805 0.00869 -0.01154 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
|
|
68 6D-1 0.00575 0.00706 0.01463 -0.00274 0.00000
|
|
69 6D+2 -0.00860 -0.00916 0.01197 -0.00422 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
|
|
71 6 N 1S 0.03371 0.00192 -0.02750 -0.04337 0.00000
|
|
72 2S -0.07649 0.00131 0.06501 0.10042 0.00000
|
|
73 3S -0.09166 -0.01482 0.09630 0.13204 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
75 4PY 0.11596 -0.15259 -0.18828 0.03581 0.00000
|
|
76 4PZ -0.17786 0.23527 -0.03781 -0.02071 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
78 5PY 0.03420 -0.06202 -0.09969 0.00554 0.00000
|
|
79 5PZ -0.06286 0.09870 -0.02947 -0.00202 0.00000
|
|
80 6D 0 -0.01922 0.01805 0.00869 -0.01154 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
|
|
82 6D-1 -0.00575 0.00706 -0.01463 0.00274 0.00000
|
|
83 6D+2 -0.00860 0.00916 0.01197 -0.00422 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
|
|
85 7 H 1S 0.13583 0.00000 0.18909 0.29390 0.00000
|
|
86 2S 0.01526 0.00000 0.04136 0.06830 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
88 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
|
|
89 3PZ -0.01601 0.00000 -0.01862 -0.02374 0.00000
|
|
90 8 H 1S 0.13583 0.00000 0.18909 -0.29390 0.00000
|
|
91 2S 0.01526 0.00000 0.04136 -0.06830 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
93 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
|
|
94 3PZ 0.01601 0.00000 0.01862 -0.02374 0.00000
|
|
16 17 18 19 20
|
|
(B2U)--O (B1U)--O (AG)--O (B1G)--O (B2G)--O
|
|
Eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
|
|
1 1 C 1S 0.00000 0.05701 0.01569 0.00000 0.00000
|
|
2 2S 0.00000 -0.15100 -0.03576 0.00000 0.00000
|
|
3 3S 0.00000 -0.09827 -0.00384 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.32787
|
|
5 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.14070 -0.17035 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.24249
|
|
8 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.02802 -0.10964 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.01359 -0.03900 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
12 6D-1 0.02627 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.00715 -0.02610 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
|
|
15 2 C 1S 0.00000 -0.05701 0.01569 0.00000 0.00000
|
|
16 2S 0.00000 0.15100 -0.03576 0.00000 0.00000
|
|
17 3S 0.00000 0.09827 -0.00384 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.32787
|
|
19 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.14070 0.17035 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.24249
|
|
22 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.02802 0.10964 0.00000 0.00000
|
|
24 6D 0 0.00000 0.01359 -0.03900 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
26 6D-1 -0.02627 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00715 -0.02610 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
|
|
29 3 N 1S -0.02218 -0.05896 -0.03061 0.00000 0.00000
|
|
30 2S 0.05516 0.13913 0.06692 0.00000 0.00000
|
|
31 3S 0.08391 0.20135 0.11365 0.00000 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.28642 0.18363
|
|
33 4PY 0.25022 0.23955 0.07570 0.00000 0.00000
|
|
34 4PZ 0.18714 0.08003 0.25874 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.21970 0.13664
|
|
36 5PY 0.17478 0.17361 0.08539 0.00000 0.00000
|
|
37 5PZ 0.10238 0.08227 0.15042 0.00000 0.00000
|
|
38 6D 0 -0.00565 0.00445 -0.01720 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
|
|
40 6D-1 -0.02009 0.00570 -0.01023 0.00000 0.00000
|
|
41 6D+2 0.01049 0.01356 0.00145 0.00000 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
|
|
43 4 N 1S 0.02218 -0.05896 -0.03061 0.00000 0.00000
|
|
44 2S -0.05516 0.13913 0.06692 0.00000 0.00000
|
|
45 3S -0.08391 0.20135 0.11365 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 -0.28642 0.18363
|
|
47 4PY 0.25022 -0.23955 -0.07570 0.00000 0.00000
|
|
48 4PZ -0.18714 0.08003 0.25874 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 -0.21970 0.13664
|
|
50 5PY 0.17478 -0.17361 -0.08539 0.00000 0.00000
|
|
51 5PZ -0.10238 0.08227 0.15042 0.00000 0.00000
|
|
52 6D 0 0.00565 0.00445 -0.01720 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
|
|
54 6D-1 -0.02009 -0.00570 0.01023 0.00000 0.00000
|
|
55 6D+2 -0.01049 0.01356 0.00145 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
|
|
57 5 N 1S -0.02218 0.05896 -0.03061 0.00000 0.00000
|
|
58 2S 0.05516 -0.13913 0.06692 0.00000 0.00000
|
|
59 3S 0.08391 -0.20135 0.11365 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.28642 -0.18363
|
|
61 4PY 0.25022 -0.23955 0.07570 0.00000 0.00000
|
|
62 4PZ -0.18714 0.08003 -0.25874 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.21970 -0.13664
|
|
64 5PY 0.17478 -0.17361 0.08539 0.00000 0.00000
|
|
65 5PZ -0.10238 0.08227 -0.15042 0.00000 0.00000
|
|
66 6D 0 -0.00565 -0.00445 -0.01720 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
|
|
68 6D-1 0.02009 0.00570 0.01023 0.00000 0.00000
|
|
69 6D+2 0.01049 -0.01356 0.00145 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
|
|
71 6 N 1S 0.02218 0.05896 -0.03061 0.00000 0.00000
|
|
72 2S -0.05516 -0.13913 0.06692 0.00000 0.00000
|
|
73 3S -0.08391 -0.20135 0.11365 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 -0.28642 -0.18363
|
|
75 4PY 0.25022 0.23955 -0.07570 0.00000 0.00000
|
|
76 4PZ 0.18714 0.08003 -0.25874 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 -0.21970 -0.13664
|
|
78 5PY 0.17478 0.17361 -0.08539 0.00000 0.00000
|
|
79 5PZ 0.10238 0.08227 -0.15042 0.00000 0.00000
|
|
80 6D 0 0.00565 -0.00445 -0.01720 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
|
|
82 6D-1 0.02009 -0.00570 -0.01023 0.00000 0.00000
|
|
83 6D+2 -0.01049 -0.01356 0.00145 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
|
|
85 7 H 1S 0.00000 0.01184 -0.21082 0.00000 0.00000
|
|
86 2S 0.00000 0.02665 -0.06717 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.01089
|
|
88 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 -0.00068 0.01103 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.01184 -0.21082 0.00000 0.00000
|
|
91 2S 0.00000 -0.02665 -0.06717 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.01089
|
|
93 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00068 -0.01103 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(B3G)--O (AU)--V (B3U)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- -0.41619 0.03523 0.08577 0.20498 0.20513
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04621 0.05947
|
|
2 2S 0.00000 0.00000 0.00000 -0.06812 -0.08370
|
|
3 3S 0.00000 0.00000 0.00000 -0.81920 -1.02175
|
|
4 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
|
|
5 4PY -0.22827 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.17785 -0.16511
|
|
7 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
|
|
8 5PY 0.01771 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -1.13005 -0.79644
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.00248 -0.01311
|
|
11 6D+1 0.00000 0.00000 0.00919 0.00000 0.00000
|
|
12 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.00789 0.00075
|
|
14 6D-2 0.00000 0.05303 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.04621 0.05947
|
|
16 2S 0.00000 0.00000 0.00000 0.06812 -0.08370
|
|
17 3S 0.00000 0.00000 0.00000 0.81920 -1.02175
|
|
18 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
|
|
19 4PY 0.22827 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.17785 0.16511
|
|
21 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
|
|
22 5PY -0.01771 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -1.13005 0.79644
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00248 -0.01311
|
|
25 6D+1 0.00000 0.00000 -0.00919 0.00000 0.00000
|
|
26 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00789 0.00075
|
|
28 6D-2 0.00000 -0.05303 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.04057 0.00000 0.00000 -0.00301 0.00520
|
|
30 2S 0.09883 0.00000 0.00000 0.04260 -0.00246
|
|
31 3S 0.16038 0.00000 0.00000 -0.27530 -0.08966
|
|
32 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
|
|
33 4PY 0.29445 0.00000 0.00000 -0.02951 -0.01051
|
|
34 4PZ 0.04214 0.00000 0.00000 -0.04051 0.02833
|
|
35 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
|
|
36 5PY 0.24632 0.00000 0.00000 0.06978 0.07226
|
|
37 5PZ 0.02276 0.00000 0.00000 0.09778 0.10637
|
|
38 6D 0 0.00396 0.00000 0.00000 -0.01159 -0.00546
|
|
39 6D+1 0.00000 0.01087 0.02747 0.00000 0.00000
|
|
40 6D-1 0.01086 0.00000 0.00000 0.00474 0.00937
|
|
41 6D+2 0.01353 0.00000 0.00000 0.00101 0.00248
|
|
42 6D-2 0.00000 -0.01326 -0.01194 0.00000 0.00000
|
|
43 4 N 1S 0.04057 0.00000 0.00000 -0.00301 0.00520
|
|
44 2S -0.09883 0.00000 0.00000 0.04260 -0.00246
|
|
45 3S -0.16038 0.00000 0.00000 -0.27530 -0.08966
|
|
46 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
|
|
47 4PY 0.29445 0.00000 0.00000 0.02951 0.01051
|
|
48 4PZ -0.04214 0.00000 0.00000 -0.04051 0.02833
|
|
49 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
|
|
50 5PY 0.24632 0.00000 0.00000 -0.06978 -0.07226
|
|
51 5PZ -0.02276 0.00000 0.00000 0.09778 0.10637
|
|
52 6D 0 -0.00396 0.00000 0.00000 -0.01159 -0.00546
|
|
53 6D+1 0.00000 -0.01087 0.02747 0.00000 0.00000
|
|
54 6D-1 0.01086 0.00000 0.00000 -0.00474 -0.00937
|
|
55 6D+2 -0.01353 0.00000 0.00000 0.00101 0.00248
|
|
56 6D-2 0.00000 -0.01326 0.01194 0.00000 0.00000
|
|
57 5 N 1S 0.04057 0.00000 0.00000 0.00301 0.00520
|
|
58 2S -0.09883 0.00000 0.00000 -0.04260 -0.00246
|
|
59 3S -0.16038 0.00000 0.00000 0.27530 -0.08966
|
|
60 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
|
|
61 4PY -0.29445 0.00000 0.00000 0.02951 -0.01051
|
|
62 4PZ 0.04214 0.00000 0.00000 -0.04051 -0.02833
|
|
63 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
|
|
64 5PY -0.24632 0.00000 0.00000 -0.06978 0.07226
|
|
65 5PZ 0.02276 0.00000 0.00000 0.09778 -0.10637
|
|
66 6D 0 -0.00396 0.00000 0.00000 0.01159 -0.00546
|
|
67 6D+1 0.00000 0.01087 -0.02747 0.00000 0.00000
|
|
68 6D-1 0.01086 0.00000 0.00000 0.00474 -0.00937
|
|
69 6D+2 -0.01353 0.00000 0.00000 -0.00101 0.00248
|
|
70 6D-2 0.00000 0.01326 -0.01194 0.00000 0.00000
|
|
71 6 N 1S -0.04057 0.00000 0.00000 0.00301 0.00520
|
|
72 2S 0.09883 0.00000 0.00000 -0.04260 -0.00246
|
|
73 3S 0.16038 0.00000 0.00000 0.27530 -0.08966
|
|
74 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
|
|
75 4PY -0.29445 0.00000 0.00000 -0.02951 0.01051
|
|
76 4PZ -0.04214 0.00000 0.00000 -0.04051 -0.02833
|
|
77 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
|
|
78 5PY -0.24632 0.00000 0.00000 0.06978 -0.07226
|
|
79 5PZ -0.02276 0.00000 0.00000 0.09778 -0.10637
|
|
80 6D 0 0.00396 0.00000 0.00000 0.01159 -0.00546
|
|
81 6D+1 0.00000 -0.01087 -0.02747 0.00000 0.00000
|
|
82 6D-1 0.01086 0.00000 0.00000 -0.00474 0.00937
|
|
83 6D+2 0.01353 0.00000 0.00000 -0.00101 0.00248
|
|
84 6D-2 0.00000 0.01326 0.01194 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.03799 0.01039
|
|
86 2S 0.00000 0.00000 0.00000 1.79984 1.62967
|
|
87 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
|
|
88 3PY -0.00917 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.01612 -0.01832
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -0.03799 0.01039
|
|
91 2S 0.00000 0.00000 0.00000 -1.79984 1.62967
|
|
92 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
|
|
93 3PY 0.00917 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.01612 0.01832
|
|
26 27 28 29 30
|
|
(B2G)--V (B3G)--V (AG)--V (B2U)--V (B1U)--V
|
|
Eigenvalues -- 0.29366 0.32588 0.35353 0.43327 0.48268
|
|
1 1 C 1S 0.00000 0.00000 -0.07160 0.00000 0.00830
|
|
2 2S 0.00000 0.00000 -0.02450 0.00000 -0.01374
|
|
3 3S 0.00000 0.00000 1.94305 0.00000 -0.67089
|
|
4 4PX 0.24853 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.12504 0.00000 0.05231 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.07954 0.00000 0.06709
|
|
7 5PX 0.60160 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.46633 0.00000 2.09888 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.93988 0.00000 -0.28409
|
|
10 6D 0 0.00000 0.00000 -0.00598 0.00000 -0.07309
|
|
11 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01583 0.00000 -0.02986 0.00000
|
|
13 6D+2 0.00000 0.00000 0.01323 0.00000 -0.04733
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.07160 0.00000 -0.00830
|
|
16 2S 0.00000 0.00000 -0.02450 0.00000 0.01374
|
|
17 3S 0.00000 0.00000 1.94305 0.00000 0.67089
|
|
18 4PX -0.24853 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.12504 0.00000 0.05231 0.00000
|
|
20 4PZ 0.00000 0.00000 0.07954 0.00000 0.06709
|
|
21 5PX -0.60160 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.46633 0.00000 2.09888 0.00000
|
|
23 5PZ 0.00000 0.00000 0.93988 0.00000 -0.28409
|
|
24 6D 0 0.00000 0.00000 -0.00598 0.00000 0.07309
|
|
25 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.01583 0.00000 0.02986 0.00000
|
|
27 6D+2 0.00000 0.00000 0.01323 0.00000 0.04733
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 0.07720 0.06149 0.05086 0.05269
|
|
30 2S 0.00000 -0.09738 -0.09609 -0.02505 -0.08165
|
|
31 3S 0.00000 -1.28112 -1.01451 -1.45308 -0.97689
|
|
32 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.04529 0.13865 -0.00339 -0.10192
|
|
34 4PZ 0.00000 0.11305 -0.04269 -0.13851 0.26910
|
|
35 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.38616 0.62501 0.35899 -0.15801
|
|
37 5PZ 0.00000 -0.01571 -0.15291 -0.44617 0.99226
|
|
38 6D 0 0.00000 0.02669 -0.01773 0.01505 0.01884
|
|
39 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.00040 0.00275 0.01932 -0.01216
|
|
41 6D+2 0.00000 0.01044 0.01746 0.01827 0.00513
|
|
42 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.00000 -0.07720 0.06149 -0.05086 0.05269
|
|
44 2S 0.00000 0.09738 -0.09609 0.02505 -0.08165
|
|
45 3S 0.00000 1.28112 -1.01451 1.45308 -0.97689
|
|
46 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.04529 -0.13865 -0.00339 0.10192
|
|
48 4PZ 0.00000 -0.11305 -0.04269 0.13851 0.26910
|
|
49 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.38616 -0.62501 0.35899 0.15801
|
|
51 5PZ 0.00000 0.01571 -0.15291 0.44617 0.99226
|
|
52 6D 0 0.00000 -0.02669 -0.01773 -0.01505 0.01884
|
|
53 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 -0.00040 -0.00275 0.01932 0.01216
|
|
55 6D+2 0.00000 -0.01044 0.01746 -0.01827 0.00513
|
|
56 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 -0.07720 0.06149 0.05086 -0.05269
|
|
58 2S 0.00000 0.09738 -0.09609 -0.02505 0.08165
|
|
59 3S 0.00000 1.28112 -1.01451 -1.45308 0.97689
|
|
60 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.04529 0.13865 -0.00339 0.10192
|
|
62 4PZ 0.00000 0.11305 0.04269 0.13851 0.26910
|
|
63 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 -0.38616 0.62501 0.35899 0.15801
|
|
65 5PZ 0.00000 -0.01571 0.15291 0.44617 0.99226
|
|
66 6D 0 0.00000 -0.02669 -0.01773 0.01505 -0.01884
|
|
67 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.00040 -0.00275 -0.01932 -0.01216
|
|
69 6D+2 0.00000 -0.01044 0.01746 0.01827 -0.00513
|
|
70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.07720 0.06149 -0.05086 -0.05269
|
|
72 2S 0.00000 -0.09738 -0.09609 0.02505 0.08165
|
|
73 3S 0.00000 -1.28112 -1.01451 1.45308 0.97689
|
|
74 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 -0.04529 -0.13865 -0.00339 -0.10192
|
|
76 4PZ 0.00000 -0.11305 0.04269 -0.13851 0.26910
|
|
77 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 -0.38616 -0.62501 0.35899 -0.15801
|
|
79 5PZ 0.00000 0.01571 0.15291 -0.44617 0.99226
|
|
80 6D 0 0.00000 0.02669 -0.01773 -0.01505 -0.01884
|
|
81 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 -0.00040 0.00275 -0.01932 0.01216
|
|
83 6D+2 0.00000 0.01044 0.01746 -0.01827 -0.00513
|
|
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.04389 0.00000 -0.24006
|
|
86 2S 0.00000 0.00000 0.07498 0.00000 0.44252
|
|
87 3PX 0.02459 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.01183 0.00000 0.01227 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00070 0.00000 -0.04172
|
|
90 8 H 1S 0.00000 0.00000 -0.04389 0.00000 0.24006
|
|
91 2S 0.00000 0.00000 0.07498 0.00000 -0.44252
|
|
92 3PX -0.02459 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 -0.01183 0.00000 0.01227 0.00000
|
|
94 3PZ 0.00000 0.00000 -0.00070 0.00000 -0.04172
|
|
31 32 33 34 35
|
|
(B1U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
|
|
Eigenvalues -- 0.51321 0.60619 0.64646 0.68436 0.69138
|
|
1 1 C 1S -0.09670 0.00000 0.00000 0.00000 0.00290
|
|
2 2S -0.12621 0.00000 0.00000 0.00000 -0.53057
|
|
3 3S 2.94323 0.00000 0.00000 0.00000 0.76248
|
|
4 4PX 0.00000 0.00000 -0.69156 -0.71006 0.00000
|
|
5 4PY 0.00000 -0.16052 0.00000 0.00000 0.00000
|
|
6 4PZ -0.03581 0.00000 0.00000 0.00000 0.44964
|
|
7 5PX 0.00000 0.00000 0.79033 0.91869 0.00000
|
|
8 5PY 0.00000 2.31136 0.00000 0.00000 0.00000
|
|
9 5PZ -1.89408 0.00000 0.00000 0.00000 -0.55047
|
|
10 6D 0 -0.03701 0.00000 0.00000 0.00000 -0.19760
|
|
11 6D+1 0.00000 0.00000 0.02186 0.06792 0.00000
|
|
12 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00935 0.00000 0.00000 0.00000 -0.03786
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.09670 0.00000 0.00000 0.00000 0.00290
|
|
16 2S 0.12621 0.00000 0.00000 0.00000 -0.53057
|
|
17 3S -2.94323 0.00000 0.00000 0.00000 0.76248
|
|
18 4PX 0.00000 0.00000 -0.69156 0.71006 0.00000
|
|
19 4PY 0.00000 0.16052 0.00000 0.00000 0.00000
|
|
20 4PZ -0.03581 0.00000 0.00000 0.00000 -0.44964
|
|
21 5PX 0.00000 0.00000 0.79033 -0.91869 0.00000
|
|
22 5PY 0.00000 -2.31136 0.00000 0.00000 0.00000
|
|
23 5PZ -1.89408 0.00000 0.00000 0.00000 0.55047
|
|
24 6D 0 0.03701 0.00000 0.00000 0.00000 -0.19760
|
|
25 6D+1 0.00000 0.00000 -0.02186 0.06792 0.00000
|
|
26 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00935 0.00000 0.00000 0.00000 -0.03786
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.06716 -0.02959 0.00000 0.00000 0.00326
|
|
30 2S -0.05402 0.11673 0.00000 0.00000 0.03234
|
|
31 3S -1.73607 -0.16685 0.00000 0.00000 -0.35119
|
|
32 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
|
|
33 4PY 0.14094 -0.10001 0.00000 0.00000 -0.12819
|
|
34 4PZ -0.06266 -0.29871 0.00000 0.00000 -0.09016
|
|
35 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
|
|
36 5PY 0.96660 0.51717 0.00000 0.00000 0.12924
|
|
37 5PZ 0.09435 -1.44811 0.00000 0.00000 0.12834
|
|
38 6D 0 -0.01336 -0.01545 0.00000 0.00000 0.02881
|
|
39 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
|
|
40 6D-1 0.00660 0.03085 0.00000 0.00000 0.03628
|
|
41 6D+2 0.02732 0.02854 0.00000 0.00000 0.07857
|
|
42 6D-2 0.00000 0.00000 0.03342 0.04406 0.00000
|
|
43 4 N 1S 0.06716 0.02959 0.00000 0.00000 0.00326
|
|
44 2S -0.05402 -0.11673 0.00000 0.00000 0.03234
|
|
45 3S -1.73607 0.16685 0.00000 0.00000 -0.35119
|
|
46 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
|
|
47 4PY -0.14094 -0.10001 0.00000 0.00000 0.12819
|
|
48 4PZ -0.06266 0.29871 0.00000 0.00000 -0.09016
|
|
49 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
|
|
50 5PY -0.96660 0.51717 0.00000 0.00000 -0.12924
|
|
51 5PZ 0.09435 1.44811 0.00000 0.00000 0.12834
|
|
52 6D 0 -0.01336 0.01545 0.00000 0.00000 0.02881
|
|
53 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
|
|
54 6D-1 -0.00660 0.03085 0.00000 0.00000 -0.03628
|
|
55 6D+2 0.02732 -0.02854 0.00000 0.00000 0.07857
|
|
56 6D-2 0.00000 0.00000 -0.03342 -0.04406 0.00000
|
|
57 5 N 1S -0.06716 0.02959 0.00000 0.00000 0.00326
|
|
58 2S 0.05402 -0.11673 0.00000 0.00000 0.03234
|
|
59 3S 1.73607 0.16685 0.00000 0.00000 -0.35119
|
|
60 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
|
|
61 4PY -0.14094 0.10001 0.00000 0.00000 -0.12819
|
|
62 4PZ -0.06266 -0.29871 0.00000 0.00000 0.09016
|
|
63 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
|
|
64 5PY -0.96660 -0.51717 0.00000 0.00000 0.12924
|
|
65 5PZ 0.09435 -1.44811 0.00000 0.00000 -0.12834
|
|
66 6D 0 0.01336 0.01545 0.00000 0.00000 0.02881
|
|
67 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
|
|
68 6D-1 0.00660 0.03085 0.00000 0.00000 -0.03628
|
|
69 6D+2 -0.02732 -0.02854 0.00000 0.00000 0.07857
|
|
70 6D-2 0.00000 0.00000 0.03342 -0.04406 0.00000
|
|
71 6 N 1S -0.06716 -0.02959 0.00000 0.00000 0.00326
|
|
72 2S 0.05402 0.11673 0.00000 0.00000 0.03234
|
|
73 3S 1.73607 -0.16685 0.00000 0.00000 -0.35119
|
|
74 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
|
|
75 4PY 0.14094 0.10001 0.00000 0.00000 0.12819
|
|
76 4PZ -0.06266 0.29871 0.00000 0.00000 0.09016
|
|
77 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
|
|
78 5PY 0.96660 -0.51717 0.00000 0.00000 -0.12924
|
|
79 5PZ 0.09435 1.44811 0.00000 0.00000 -0.12834
|
|
80 6D 0 0.01336 -0.01545 0.00000 0.00000 0.02881
|
|
81 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
|
|
82 6D-1 -0.00660 0.03085 0.00000 0.00000 0.03628
|
|
83 6D+2 -0.02732 0.02854 0.00000 0.00000 0.07857
|
|
84 6D-2 0.00000 0.00000 -0.03342 0.04406 0.00000
|
|
85 7 H 1S -0.27033 0.00000 0.00000 0.00000 -0.37196
|
|
86 2S 0.60149 0.00000 0.00000 0.00000 0.37415
|
|
87 3PX 0.00000 0.00000 -0.03089 -0.01252 0.00000
|
|
88 3PY 0.00000 -0.02309 0.00000 0.00000 0.00000
|
|
89 3PZ -0.02365 0.00000 0.00000 0.00000 -0.12290
|
|
90 8 H 1S 0.27033 0.00000 0.00000 0.00000 -0.37196
|
|
91 2S -0.60149 0.00000 0.00000 0.00000 0.37415
|
|
92 3PX 0.00000 0.00000 -0.03089 0.01252 0.00000
|
|
93 3PY 0.00000 0.02309 0.00000 0.00000 0.00000
|
|
94 3PZ -0.02365 0.00000 0.00000 0.00000 0.12290
|
|
36 37 38 39 40
|
|
(B2U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
|
|
Eigenvalues -- 0.69270 0.72478 0.83202 0.87211 0.89848
|
|
1 1 C 1S 0.00000 0.05576 -0.00097 0.00000 0.00000
|
|
2 2S 0.00000 -0.54767 -0.14563 0.00000 0.00000
|
|
3 3S 0.00000 0.62480 -0.39393 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.68431 0.00000 0.00000 0.17972 -0.51438
|
|
6 4PZ 0.00000 0.20885 0.61190 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.53755 0.00000 0.00000 0.44508 -0.13888
|
|
9 5PZ 0.00000 -0.57279 -0.89197 0.00000 0.00000
|
|
10 6D 0 0.00000 0.16792 -0.23198 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.14503 0.00000 0.00000 -0.21358 -0.23806
|
|
13 6D+2 0.00000 -0.09553 -0.05813 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.05576 0.00097 0.00000 0.00000
|
|
16 2S 0.00000 -0.54767 0.14563 0.00000 0.00000
|
|
17 3S 0.00000 0.62480 0.39393 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.68431 0.00000 0.00000 0.17972 0.51438
|
|
20 4PZ 0.00000 -0.20885 0.61190 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.53755 0.00000 0.00000 0.44508 0.13888
|
|
23 5PZ 0.00000 0.57279 -0.89197 0.00000 0.00000
|
|
24 6D 0 0.00000 0.16792 0.23198 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.14503 0.00000 0.00000 0.21358 -0.23806
|
|
27 6D+2 0.00000 -0.09553 0.05813 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.02429 -0.00921 -0.04738 0.02047 0.00782
|
|
30 2S -0.02139 -0.02694 0.14587 -0.21515 0.05376
|
|
31 3S 0.08242 -0.15391 0.39667 -0.35847 -0.73658
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.10841 -0.06849 -0.03602 -0.30334 -0.31684
|
|
34 4PZ -0.10986 0.14531 -0.07408 0.11894 0.17728
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.08389 0.13771 -0.24792 0.56968 0.13911
|
|
37 5PZ -0.04589 0.06725 -0.49895 -0.37180 0.82082
|
|
38 6D 0 0.01044 -0.01269 0.00894 -0.05845 0.00106
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.09599 0.07469 0.00556 0.03905 0.03470
|
|
41 6D+2 -0.05200 0.03488 0.04750 -0.00688 0.04093
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.02429 -0.00921 -0.04738 -0.02047 -0.00782
|
|
44 2S 0.02139 -0.02694 0.14587 0.21515 -0.05376
|
|
45 3S -0.08242 -0.15391 0.39667 0.35847 0.73658
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.10841 0.06849 0.03602 -0.30334 -0.31684
|
|
48 4PZ 0.10986 0.14531 -0.07408 -0.11894 -0.17728
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.08389 -0.13771 0.24792 0.56968 0.13911
|
|
51 5PZ 0.04589 0.06725 -0.49895 0.37180 -0.82082
|
|
52 6D 0 -0.01044 -0.01269 0.00894 0.05845 -0.00106
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.09599 -0.07469 -0.00556 0.03905 0.03470
|
|
55 6D+2 0.05200 0.03488 0.04750 0.00688 -0.04093
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.02429 -0.00921 0.04738 0.02047 -0.00782
|
|
58 2S -0.02139 -0.02694 -0.14587 -0.21515 -0.05376
|
|
59 3S 0.08242 -0.15391 -0.39667 -0.35847 0.73658
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.10841 -0.06849 0.03602 -0.30334 0.31684
|
|
62 4PZ 0.10986 -0.14531 -0.07408 -0.11894 0.17728
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.08389 0.13771 0.24792 0.56968 -0.13911
|
|
65 5PZ 0.04589 -0.06725 -0.49895 0.37180 0.82082
|
|
66 6D 0 0.01044 -0.01269 -0.00894 -0.05845 -0.00106
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.09599 -0.07469 0.00556 -0.03905 0.03470
|
|
69 6D+2 -0.05200 0.03488 -0.04750 -0.00688 -0.04093
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.02429 -0.00921 0.04738 -0.02047 0.00782
|
|
72 2S 0.02139 -0.02694 -0.14587 0.21515 0.05376
|
|
73 3S -0.08242 -0.15391 -0.39667 0.35847 -0.73658
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.10841 0.06849 -0.03602 -0.30334 0.31684
|
|
76 4PZ -0.10986 -0.14531 -0.07408 0.11894 -0.17728
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.08389 -0.13771 -0.24792 0.56968 -0.13911
|
|
79 5PZ -0.04589 -0.06725 -0.49895 -0.37180 -0.82082
|
|
80 6D 0 -0.01044 -0.01269 -0.00894 0.05845 0.00106
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.09599 0.07469 -0.00556 -0.03905 0.03470
|
|
83 6D+2 0.05200 0.03488 -0.04750 0.00688 0.04093
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.54557 -0.23272 0.00000 0.00000
|
|
86 2S 0.00000 -0.37068 1.03656 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.06170 0.00000 0.00000 -0.05363 -0.07461
|
|
89 3PZ 0.00000 0.11093 -0.18672 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.54557 0.23272 0.00000 0.00000
|
|
91 2S 0.00000 -0.37068 -1.03656 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.06170 0.00000 0.00000 -0.05363 0.07461
|
|
94 3PZ 0.00000 -0.11093 -0.18672 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B1U)--V (AG)--V (AG)--V (B1U)--V (B1G)--V
|
|
Eigenvalues -- 0.91353 0.91401 0.96359 0.97374 0.97798
|
|
1 1 C 1S 0.02603 -0.02683 -0.01685 -0.01595 0.00000
|
|
2 2S -0.89406 -0.50330 -0.71408 -0.70314 0.00000
|
|
3 3S 2.38370 -0.18939 2.34125 0.76109 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.03461 -0.08321 -0.46066 -0.24377 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.02437 0.83347 1.23299 2.18912 0.00000
|
|
10 6D 0 0.09225 0.07511 0.13013 -0.15727 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 -0.07093 0.20943 -0.00989 0.06883 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
|
|
15 2 C 1S -0.02603 -0.02683 -0.01685 0.01595 0.00000
|
|
16 2S 0.89406 -0.50330 -0.71408 0.70314 0.00000
|
|
17 3S -2.38370 -0.18939 2.34125 -0.76109 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.03461 0.08321 0.46066 -0.24377 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ -0.02437 -0.83347 -1.23299 2.18912 0.00000
|
|
24 6D 0 -0.09225 0.07511 0.13013 0.15727 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.07093 0.20943 -0.00989 -0.06883 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
|
|
29 3 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
|
|
30 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
|
|
31 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
|
|
33 4PY -0.33697 0.40290 -0.19237 0.21279 0.00000
|
|
34 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
|
|
36 5PY 0.53430 -0.68336 0.22353 -0.63493 0.00000
|
|
37 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
|
|
38 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
|
|
40 6D-1 0.01187 -0.01594 0.03351 0.01678 0.00000
|
|
41 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
43 4 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
|
|
44 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
|
|
45 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
|
|
47 4PY 0.33697 -0.40290 0.19237 -0.21279 0.00000
|
|
48 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
|
|
50 5PY -0.53430 0.68336 -0.22353 0.63493 0.00000
|
|
51 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
|
|
52 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
|
|
54 6D-1 -0.01187 0.01594 -0.03351 -0.01678 0.00000
|
|
55 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
57 5 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
|
|
58 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
|
|
59 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
|
|
61 4PY 0.33697 0.40290 -0.19237 -0.21279 0.00000
|
|
62 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
|
|
64 5PY -0.53430 -0.68336 0.22353 0.63493 0.00000
|
|
65 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
|
|
66 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
|
|
68 6D-1 0.01187 0.01594 -0.03351 0.01678 0.00000
|
|
69 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
71 6 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
|
|
72 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
|
|
73 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
|
|
75 4PY -0.33697 -0.40290 0.19237 0.21279 0.00000
|
|
76 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
|
|
78 5PY 0.53430 0.68336 -0.22353 -0.63493 0.00000
|
|
79 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
|
|
80 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
|
|
82 6D-1 -0.01187 -0.01594 0.03351 -0.01678 0.00000
|
|
83 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
85 7 H 1S -0.09444 -0.10515 -0.21807 -0.31419 0.00000
|
|
86 2S -0.74621 -0.54712 -1.42283 -1.22630 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 0.11238 0.05472 0.19232 0.06767 0.00000
|
|
90 8 H 1S 0.09444 -0.10515 -0.21807 0.31419 0.00000
|
|
91 2S 0.74621 -0.54712 -1.42283 1.22630 0.00000
|
|
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 0.11238 -0.05472 -0.19232 0.06767 0.00000
|
|
46 47 48 49 50
|
|
(B3G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 1.02637 1.03564 1.06904 1.09392 1.09639
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01434 0.00557
|
|
2 2S 0.00000 0.00000 0.00000 -0.31272 -0.31453
|
|
3 3S 0.00000 0.00000 0.00000 1.62257 2.66785
|
|
4 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
|
|
5 4PY 0.52536 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.09860 0.14535
|
|
7 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
|
|
8 5PY -0.72031 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.49859 -2.44539
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.34388 -0.06457
|
|
11 6D+1 0.00000 -0.10940 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.12193 -0.19552
|
|
14 6D-2 0.00000 0.00000 -0.08503 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.01434 -0.00557
|
|
16 2S 0.00000 0.00000 0.00000 -0.31272 0.31453
|
|
17 3S 0.00000 0.00000 0.00000 1.62257 -2.66785
|
|
18 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
|
|
19 4PY -0.52536 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.09860 0.14535
|
|
21 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
|
|
22 5PY 0.72031 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -0.49859 -2.44539
|
|
24 6D 0 0.00000 0.00000 0.00000 -0.34388 0.06457
|
|
25 6D+1 0.00000 0.10940 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 -0.12193 0.19552
|
|
28 6D-2 0.00000 0.00000 0.08503 0.00000 0.00000
|
|
29 3 N 1S 0.03647 0.00000 0.00000 -0.01168 0.02003
|
|
30 2S -0.07521 0.00000 0.00000 0.24833 -0.00851
|
|
31 3S -0.55005 0.00000 0.00000 -0.82417 -0.79266
|
|
32 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
|
|
33 4PY -0.20800 0.00000 0.00000 0.00446 -0.12080
|
|
34 4PZ -0.19941 0.00000 0.00000 0.30339 0.36784
|
|
35 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
|
|
36 5PY 0.90702 0.00000 0.00000 0.12388 1.02405
|
|
37 5PZ 0.72808 0.00000 0.00000 -0.81447 -0.85076
|
|
38 6D 0 -0.04480 0.00000 0.00000 -0.04720 0.06507
|
|
39 6D+1 0.00000 0.02475 -0.00040 0.00000 0.00000
|
|
40 6D-1 -0.01869 0.00000 0.00000 -0.04071 0.02063
|
|
41 6D+2 -0.04180 0.00000 0.00000 0.08116 0.05454
|
|
42 6D-2 0.00000 -0.00094 0.01953 0.00000 0.00000
|
|
43 4 N 1S -0.03647 0.00000 0.00000 -0.01168 0.02003
|
|
44 2S 0.07521 0.00000 0.00000 0.24833 -0.00851
|
|
45 3S 0.55005 0.00000 0.00000 -0.82417 -0.79266
|
|
46 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
|
|
47 4PY -0.20800 0.00000 0.00000 -0.00446 0.12080
|
|
48 4PZ 0.19941 0.00000 0.00000 0.30339 0.36784
|
|
49 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
|
|
50 5PY 0.90702 0.00000 0.00000 -0.12388 -1.02405
|
|
51 5PZ -0.72808 0.00000 0.00000 -0.81447 -0.85076
|
|
52 6D 0 0.04480 0.00000 0.00000 -0.04720 0.06507
|
|
53 6D+1 0.00000 0.02475 0.00040 0.00000 0.00000
|
|
54 6D-1 -0.01869 0.00000 0.00000 0.04071 -0.02063
|
|
55 6D+2 0.04180 0.00000 0.00000 0.08116 0.05454
|
|
56 6D-2 0.00000 0.00094 0.01953 0.00000 0.00000
|
|
57 5 N 1S -0.03647 0.00000 0.00000 -0.01168 -0.02003
|
|
58 2S 0.07521 0.00000 0.00000 0.24833 0.00851
|
|
59 3S 0.55005 0.00000 0.00000 -0.82417 0.79266
|
|
60 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
|
|
61 4PY 0.20800 0.00000 0.00000 0.00446 0.12080
|
|
62 4PZ -0.19941 0.00000 0.00000 -0.30339 0.36784
|
|
63 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
|
|
64 5PY -0.90702 0.00000 0.00000 0.12388 -1.02405
|
|
65 5PZ 0.72808 0.00000 0.00000 0.81447 -0.85076
|
|
66 6D 0 0.04480 0.00000 0.00000 -0.04720 -0.06507
|
|
67 6D+1 0.00000 -0.02475 -0.00040 0.00000 0.00000
|
|
68 6D-1 -0.01869 0.00000 0.00000 0.04071 0.02063
|
|
69 6D+2 0.04180 0.00000 0.00000 0.08116 -0.05454
|
|
70 6D-2 0.00000 -0.00094 -0.01953 0.00000 0.00000
|
|
71 6 N 1S 0.03647 0.00000 0.00000 -0.01168 -0.02003
|
|
72 2S -0.07521 0.00000 0.00000 0.24833 0.00851
|
|
73 3S -0.55005 0.00000 0.00000 -0.82417 0.79266
|
|
74 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
|
|
75 4PY 0.20800 0.00000 0.00000 -0.00446 -0.12080
|
|
76 4PZ 0.19941 0.00000 0.00000 -0.30339 0.36784
|
|
77 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
|
|
78 5PY -0.90702 0.00000 0.00000 -0.12388 1.02405
|
|
79 5PZ -0.72808 0.00000 0.00000 0.81447 -0.85076
|
|
80 6D 0 -0.04480 0.00000 0.00000 -0.04720 -0.06507
|
|
81 6D+1 0.00000 -0.02475 0.00040 0.00000 0.00000
|
|
82 6D-1 -0.01869 0.00000 0.00000 -0.04071 -0.02063
|
|
83 6D+2 -0.04180 0.00000 0.00000 0.08116 -0.05454
|
|
84 6D-2 0.00000 0.00094 -0.01953 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -0.00644 0.59439
|
|
86 2S 0.00000 0.00000 0.00000 -0.40414 0.66419
|
|
87 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
|
|
88 3PY 0.02195 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.01649 0.08392
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -0.00644 -0.59439
|
|
91 2S 0.00000 0.00000 0.00000 -0.40414 -0.66419
|
|
92 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
|
|
93 3PY -0.02195 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.01649 0.08392
|
|
51 52 53 54 55
|
|
(B2U)--V (B3U)--V (B2G)--V (B1G)--V (B2G)--V
|
|
Eigenvalues -- 1.13872 1.16099 1.17680 1.27904 1.29213
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.06420 0.03240 0.00000 -0.10355
|
|
5 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.33233 -0.61404 0.00000 0.54267
|
|
8 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
|
|
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 0.51503 0.03922 0.00000 -0.53105
|
|
12 6D-1 0.06968 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 0.54183 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.06420 -0.03240 0.00000 0.10355
|
|
19 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 -0.33233 0.61404 0.00000 -0.54267
|
|
22 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 -0.51503 0.03922 0.00000 -0.53105
|
|
26 6D-1 -0.06968 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.54183 0.00000
|
|
29 3 N 1S -0.00569 0.00000 0.00000 0.00000 0.00000
|
|
30 2S -0.13958 0.00000 0.00000 0.00000 0.00000
|
|
31 3S -0.51995 0.00000 0.00000 0.00000 0.00000
|
|
32 4PX 0.00000 -0.09768 -0.50299 -0.11147 0.00248
|
|
33 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
34 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.28753 1.02309 -0.01993 -0.35935
|
|
36 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.76082 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.09695 0.00000 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.04936 -0.00454 0.16778 -0.03487
|
|
40 6D-1 -0.07803 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-2 0.00000 0.11549 0.02251 -0.10063 -0.07140
|
|
43 4 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
44 2S 0.13958 0.00000 0.00000 0.00000 0.00000
|
|
45 3S 0.51995 0.00000 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 -0.09768 -0.50299 0.11147 0.00248
|
|
47 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
48 4PZ -0.34598 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.28753 1.02309 0.01993 -0.35935
|
|
50 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
51 5PZ 0.76082 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.09695 0.00000 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.04936 -0.00454 -0.16778 -0.03487
|
|
54 6D-1 -0.07803 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.08406 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 -0.11549 -0.02251 -0.10063 0.07140
|
|
57 5 N 1S -0.00569 0.00000 0.00000 0.00000 0.00000
|
|
58 2S -0.13958 0.00000 0.00000 0.00000 0.00000
|
|
59 3S -0.51995 0.00000 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 -0.09768 0.50299 -0.11147 -0.00248
|
|
61 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ -0.34598 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.28753 -1.02309 -0.01993 0.35935
|
|
64 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.76082 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.09695 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 -0.04936 -0.00454 -0.16778 -0.03487
|
|
68 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.11549 -0.02251 -0.10063 0.07140
|
|
71 6 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
72 2S 0.13958 0.00000 0.00000 0.00000 0.00000
|
|
73 3S 0.51995 0.00000 0.00000 0.00000 0.00000
|
|
74 4PX 0.00000 -0.09768 0.50299 0.11147 -0.00248
|
|
75 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
76 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.28753 -1.02309 0.01993 0.35935
|
|
78 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
79 5PZ -0.76082 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.09695 0.00000 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 -0.04936 -0.00454 0.16778 -0.03487
|
|
82 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.08406 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 -0.11549 0.02251 -0.10063 -0.07140
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.21241 -0.11237 0.00000 -0.29366
|
|
88 3PY -0.04851 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 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.21241 0.11237 0.00000 0.29366
|
|
93 3PY -0.04851 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B3G)--V (B1U)--V (AU)--V (B2U)--V (AG)--V
|
|
Eigenvalues -- 1.35012 1.38233 1.47488 1.54369 1.57601
|
|
1 1 C 1S 0.00000 0.01712 0.00000 0.00000 -0.00521
|
|
2 2S 0.00000 0.46649 0.00000 0.00000 -0.03085
|
|
3 3S 0.00000 1.97973 0.00000 0.00000 -0.89966
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.23978 0.00000 0.00000 0.01518 0.00000
|
|
6 4PZ 0.00000 -0.24390 0.00000 0.00000 0.05511
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -2.58701 0.00000 0.00000 -1.81827 0.00000
|
|
9 5PZ 0.00000 1.87038 0.00000 0.00000 1.92646
|
|
10 6D 0 0.00000 -0.14153 0.00000 0.00000 0.31595
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.11564 0.00000 0.00000 0.30835 0.00000
|
|
13 6D+2 0.00000 -0.25514 0.00000 0.00000 0.02818
|
|
14 6D-2 0.00000 0.00000 0.67020 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.01712 0.00000 0.00000 -0.00521
|
|
16 2S 0.00000 -0.46649 0.00000 0.00000 -0.03085
|
|
17 3S 0.00000 -1.97973 0.00000 0.00000 -0.89966
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.23978 0.00000 0.00000 0.01518 0.00000
|
|
20 4PZ 0.00000 -0.24390 0.00000 0.00000 -0.05511
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 2.58701 0.00000 0.00000 -1.81827 0.00000
|
|
23 5PZ 0.00000 1.87038 0.00000 0.00000 -1.92646
|
|
24 6D 0 0.00000 0.14153 0.00000 0.00000 0.31595
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.11564 0.00000 0.00000 -0.30835 0.00000
|
|
27 6D+2 0.00000 0.25514 0.00000 0.00000 0.02818
|
|
28 6D-2 0.00000 0.00000 -0.67020 0.00000 0.00000
|
|
29 3 N 1S -0.00111 -0.00427 0.00000 -0.00969 -0.02874
|
|
30 2S 0.31289 0.03016 0.00000 -0.84376 -0.64788
|
|
31 3S -1.36783 1.13464 0.00000 2.17612 1.46861
|
|
32 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
|
|
33 4PY 0.03965 -0.21619 0.00000 0.03378 0.01327
|
|
34 4PZ -0.42822 0.09601 0.00000 -0.17144 0.23403
|
|
35 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
|
|
36 5PY -0.91737 1.05575 0.00000 -0.50358 -0.62698
|
|
37 5PZ 3.17150 -1.94799 0.00000 0.66288 -0.44653
|
|
38 6D 0 -0.11090 0.05504 0.00000 -0.06163 -0.12234
|
|
39 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
|
|
40 6D-1 0.02594 -0.00825 0.00000 0.03386 0.04557
|
|
41 6D+2 -0.00716 -0.05350 0.00000 0.09521 0.00523
|
|
42 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
|
|
43 4 N 1S 0.00111 -0.00427 0.00000 0.00969 -0.02874
|
|
44 2S -0.31289 0.03016 0.00000 0.84376 -0.64788
|
|
45 3S 1.36783 1.13464 0.00000 -2.17612 1.46861
|
|
46 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
|
|
47 4PY 0.03965 0.21619 0.00000 0.03378 -0.01327
|
|
48 4PZ 0.42822 0.09601 0.00000 0.17144 0.23403
|
|
49 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
|
|
50 5PY -0.91737 -1.05575 0.00000 -0.50358 0.62698
|
|
51 5PZ -3.17150 -1.94799 0.00000 -0.66288 -0.44653
|
|
52 6D 0 0.11090 0.05504 0.00000 0.06163 -0.12234
|
|
53 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
|
|
54 6D-1 0.02594 0.00825 0.00000 0.03386 -0.04557
|
|
55 6D+2 0.00716 -0.05350 0.00000 -0.09521 0.00523
|
|
56 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
|
|
57 5 N 1S 0.00111 0.00427 0.00000 -0.00969 -0.02874
|
|
58 2S -0.31289 -0.03016 0.00000 -0.84376 -0.64788
|
|
59 3S 1.36783 -1.13464 0.00000 2.17612 1.46861
|
|
60 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
|
|
61 4PY -0.03965 0.21619 0.00000 0.03378 0.01327
|
|
62 4PZ -0.42822 0.09601 0.00000 0.17144 -0.23403
|
|
63 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
|
|
64 5PY 0.91737 -1.05575 0.00000 -0.50358 -0.62698
|
|
65 5PZ 3.17150 -1.94799 0.00000 -0.66288 0.44653
|
|
66 6D 0 0.11090 -0.05504 0.00000 -0.06163 -0.12234
|
|
67 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
|
|
68 6D-1 0.02594 -0.00825 0.00000 -0.03386 -0.04557
|
|
69 6D+2 0.00716 0.05350 0.00000 0.09521 0.00523
|
|
70 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
|
|
71 6 N 1S -0.00111 0.00427 0.00000 0.00969 -0.02874
|
|
72 2S 0.31289 -0.03016 0.00000 0.84376 -0.64788
|
|
73 3S -1.36783 -1.13464 0.00000 -2.17612 1.46861
|
|
74 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
|
|
75 4PY -0.03965 -0.21619 0.00000 0.03378 -0.01327
|
|
76 4PZ 0.42822 0.09601 0.00000 -0.17144 -0.23403
|
|
77 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
|
|
78 5PY 0.91737 1.05575 0.00000 -0.50358 0.62698
|
|
79 5PZ -3.17150 -1.94799 0.00000 0.66288 0.44653
|
|
80 6D 0 -0.11090 -0.05504 0.00000 0.06163 -0.12234
|
|
81 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
|
|
82 6D-1 0.02594 0.00825 0.00000 -0.03386 0.04557
|
|
83 6D+2 -0.00716 0.05350 0.00000 -0.09521 0.00523
|
|
84 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.69141 0.00000 0.00000 -0.74153
|
|
86 2S 0.00000 -0.85897 0.00000 0.00000 -0.53665
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.13836 0.00000 0.00000 -0.12119 0.00000
|
|
89 3PZ 0.00000 -0.04524 0.00000 0.00000 -0.12366
|
|
90 8 H 1S 0.00000 0.69141 0.00000 0.00000 -0.74153
|
|
91 2S 0.00000 0.85897 0.00000 0.00000 -0.53665
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.13836 0.00000 0.00000 -0.12119 0.00000
|
|
94 3PZ 0.00000 -0.04524 0.00000 0.00000 0.12366
|
|
61 62 63 64 65
|
|
(AG)--V (B3G)--V (B3U)--V (B2U)--V (B1G)--V
|
|
Eigenvalues -- 1.62225 1.66383 1.69047 1.72519 1.78833
|
|
1 1 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.33077 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.60913 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
|
|
5 4PY 0.00000 -0.14823 0.00000 0.17146 0.00000
|
|
6 4PZ 0.01189 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
|
|
8 5PY 0.00000 -0.86275 0.00000 1.09600 0.00000
|
|
9 5PZ -0.23400 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.15208 0.00000 0.00000
|
|
12 6D-1 0.00000 0.25716 0.00000 -0.36586 0.00000
|
|
13 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
|
|
15 2 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
|
|
16 2S -0.33077 0.00000 0.00000 0.00000 0.00000
|
|
17 3S 2.60913 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
|
|
19 4PY 0.00000 0.14823 0.00000 0.17146 0.00000
|
|
20 4PZ -0.01189 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
|
|
22 5PY 0.00000 0.86275 0.00000 1.09600 0.00000
|
|
23 5PZ 0.23400 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.15208 0.00000 0.00000
|
|
26 6D-1 0.00000 0.25716 0.00000 0.36586 0.00000
|
|
27 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
|
|
29 3 N 1S 0.01956 -0.02550 0.00000 0.01939 0.00000
|
|
30 2S 0.47723 -0.84662 0.00000 0.06417 0.00000
|
|
31 3S -1.52127 2.33134 0.00000 -0.84245 0.00000
|
|
32 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
|
|
33 4PY 0.07554 0.01198 0.00000 0.20444 0.00000
|
|
34 4PZ 0.06388 -0.17411 0.00000 -0.14470 0.00000
|
|
35 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
|
|
36 5PY 0.52830 -0.65407 0.00000 0.08729 0.00000
|
|
37 5PZ -0.34859 -0.11208 0.00000 -0.06002 0.00000
|
|
38 6D 0 0.11893 0.00894 0.00000 0.01661 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.36723 0.00000 0.33071
|
|
40 6D-1 0.09541 -0.02117 0.00000 -0.09220 0.00000
|
|
41 6D+2 -0.18625 0.12426 0.00000 0.02209 0.00000
|
|
42 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
|
|
43 4 N 1S 0.01956 0.02550 0.00000 -0.01939 0.00000
|
|
44 2S 0.47723 0.84662 0.00000 -0.06417 0.00000
|
|
45 3S -1.52127 -2.33134 0.00000 0.84245 0.00000
|
|
46 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
|
|
47 4PY -0.07554 0.01198 0.00000 0.20444 0.00000
|
|
48 4PZ 0.06388 0.17411 0.00000 0.14470 0.00000
|
|
49 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
|
|
50 5PY -0.52830 -0.65407 0.00000 0.08729 0.00000
|
|
51 5PZ -0.34859 0.11208 0.00000 0.06002 0.00000
|
|
52 6D 0 0.11893 -0.00894 0.00000 -0.01661 0.00000
|
|
53 6D+1 0.00000 0.00000 -0.36723 0.00000 -0.33071
|
|
54 6D-1 -0.09541 -0.02117 0.00000 -0.09220 0.00000
|
|
55 6D+2 -0.18625 -0.12426 0.00000 -0.02209 0.00000
|
|
56 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
|
|
57 5 N 1S 0.01956 0.02550 0.00000 0.01939 0.00000
|
|
58 2S 0.47723 0.84662 0.00000 0.06417 0.00000
|
|
59 3S -1.52127 -2.33134 0.00000 -0.84245 0.00000
|
|
60 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
|
|
61 4PY 0.07554 -0.01198 0.00000 0.20444 0.00000
|
|
62 4PZ -0.06388 -0.17411 0.00000 0.14470 0.00000
|
|
63 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
|
|
64 5PY 0.52830 0.65407 0.00000 0.08729 0.00000
|
|
65 5PZ 0.34859 -0.11208 0.00000 0.06002 0.00000
|
|
66 6D 0 0.11893 -0.00894 0.00000 0.01661 0.00000
|
|
67 6D+1 0.00000 0.00000 0.36723 0.00000 -0.33071
|
|
68 6D-1 -0.09541 -0.02117 0.00000 0.09220 0.00000
|
|
69 6D+2 -0.18625 -0.12426 0.00000 0.02209 0.00000
|
|
70 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
|
|
71 6 N 1S 0.01956 -0.02550 0.00000 -0.01939 0.00000
|
|
72 2S 0.47723 -0.84662 0.00000 -0.06417 0.00000
|
|
73 3S -1.52127 2.33134 0.00000 0.84245 0.00000
|
|
74 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
|
|
75 4PY -0.07554 -0.01198 0.00000 0.20444 0.00000
|
|
76 4PZ -0.06388 0.17411 0.00000 -0.14470 0.00000
|
|
77 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
|
|
78 5PY -0.52830 0.65407 0.00000 0.08729 0.00000
|
|
79 5PZ 0.34859 0.11208 0.00000 -0.06002 0.00000
|
|
80 6D 0 0.11893 0.00894 0.00000 -0.01661 0.00000
|
|
81 6D+1 0.00000 0.00000 0.36723 0.00000 0.33071
|
|
82 6D-1 0.09541 -0.02117 0.00000 0.09220 0.00000
|
|
83 6D+2 -0.18625 0.12426 0.00000 -0.02209 0.00000
|
|
84 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
|
|
85 7 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
|
|
86 2S -0.11077 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
|
|
88 3PY 0.00000 -0.33390 0.00000 -0.60372 0.00000
|
|
89 3PZ -0.04469 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.11077 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
|
|
93 3PY 0.00000 0.33390 0.00000 -0.60372 0.00000
|
|
94 3PZ 0.04469 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 1.79688 1.86355 1.89485 1.89884 1.97973
|
|
1 1 C 1S 0.00000 0.00000 0.03485 -0.05659 0.00000
|
|
2 2S 0.00000 0.00000 0.17890 -0.60571 0.00000
|
|
3 3S 0.00000 0.00000 -0.25266 3.32296 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.16154
|
|
5 4PY -0.29037 0.21727 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.07140 -0.06939 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.34951
|
|
8 5PY -1.09590 0.15875 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.20031 -2.03309 0.00000
|
|
10 6D 0 0.00000 0.00000 0.01222 0.46934 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
|
|
12 6D-1 0.43932 -0.32319 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.61793 -0.42261 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.03485 0.05659 0.00000
|
|
16 2S 0.00000 0.00000 0.17890 0.60571 0.00000
|
|
17 3S 0.00000 0.00000 -0.25266 -3.32296 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.16154
|
|
19 4PY 0.29037 0.21727 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.07140 -0.06939 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.34951
|
|
22 5PY 1.09590 0.15875 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 -0.20031 -2.03309 0.00000
|
|
24 6D 0 0.00000 0.00000 0.01222 -0.46934 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
|
|
26 6D-1 0.43932 0.32319 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.61793 0.42261 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.03593 0.00483 -0.00974 0.03789 0.00000
|
|
30 2S -0.29318 -0.15069 0.43987 0.63004 0.00000
|
|
31 3S 2.00025 -0.05672 -0.09968 -3.15056 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
|
|
33 4PY -0.31240 0.33247 -0.20282 0.14319 0.00000
|
|
34 4PZ 0.06565 -0.06593 0.12187 0.08538 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
|
|
36 5PY -0.06786 -0.12529 0.07721 0.72366 0.00000
|
|
37 5PZ -0.45888 -0.03051 -0.05668 0.49839 0.00000
|
|
38 6D 0 0.02579 -0.11170 -0.09430 0.02127 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
40 6D-1 -0.00422 0.27096 0.19572 0.08611 0.00000
|
|
41 6D+2 0.03362 -0.21565 -0.11566 -0.09548 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
|
|
43 4 N 1S 0.03593 -0.00483 -0.00974 0.03789 0.00000
|
|
44 2S 0.29318 0.15069 0.43987 0.63004 0.00000
|
|
45 3S -2.00025 0.05672 -0.09968 -3.15056 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
|
|
47 4PY -0.31240 0.33247 0.20282 -0.14319 0.00000
|
|
48 4PZ -0.06565 0.06593 0.12187 0.08538 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
|
|
50 5PY -0.06786 -0.12529 -0.07721 -0.72366 0.00000
|
|
51 5PZ 0.45888 0.03051 -0.05668 0.49839 0.00000
|
|
52 6D 0 -0.02579 0.11170 -0.09430 0.02127 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
54 6D-1 -0.00422 0.27096 -0.19572 -0.08611 0.00000
|
|
55 6D+2 -0.03362 0.21565 -0.11566 -0.09548 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
|
|
57 5 N 1S 0.03593 0.00483 -0.00974 -0.03789 0.00000
|
|
58 2S 0.29318 -0.15069 0.43987 -0.63004 0.00000
|
|
59 3S -2.00025 -0.05672 -0.09968 3.15056 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
|
|
61 4PY 0.31240 0.33247 -0.20282 -0.14319 0.00000
|
|
62 4PZ 0.06565 0.06593 -0.12187 0.08538 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
|
|
64 5PY 0.06786 -0.12529 0.07721 -0.72366 0.00000
|
|
65 5PZ -0.45888 0.03051 0.05668 0.49839 0.00000
|
|
66 6D 0 -0.02579 -0.11170 -0.09430 -0.02127 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
68 6D-1 -0.00422 -0.27096 -0.19572 0.08611 0.00000
|
|
69 6D+2 -0.03362 -0.21565 -0.11566 0.09548 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
|
|
71 6 N 1S -0.03593 -0.00483 -0.00974 -0.03789 0.00000
|
|
72 2S -0.29318 0.15069 0.43987 -0.63004 0.00000
|
|
73 3S 2.00025 0.05672 -0.09968 3.15056 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
|
|
75 4PY 0.31240 0.33247 0.20282 0.14319 0.00000
|
|
76 4PZ -0.06565 -0.06593 -0.12187 0.08538 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
|
|
78 5PY 0.06786 -0.12529 -0.07721 0.72366 0.00000
|
|
79 5PZ 0.45888 -0.03051 0.05668 0.49839 0.00000
|
|
80 6D 0 0.02579 0.11170 -0.09430 -0.02127 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
82 6D-1 -0.00422 -0.27096 0.19572 -0.08611 0.00000
|
|
83 6D+2 0.03362 0.21565 -0.11566 0.09548 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
|
|
85 7 H 1S 0.00000 0.00000 -0.07876 -0.23369 0.00000
|
|
86 2S 0.00000 0.00000 0.03693 0.57610 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.77375
|
|
88 3PY 0.54266 0.15518 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 -0.04595 -0.20193 0.00000
|
|
90 8 H 1S 0.00000 0.00000 -0.07876 0.23369 0.00000
|
|
91 2S 0.00000 0.00000 0.03693 -0.57610 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.77375
|
|
93 3PY -0.54266 0.15518 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.04595 -0.20193 0.00000
|
|
71 72 73 74 75
|
|
(B3U)--V (B1U)--V (B1U)--V (B2U)--V (B3U)--V
|
|
Eigenvalues -- 1.98312 2.02406 2.18253 2.31677 2.36442
|
|
1 1 C 1S 0.00000 0.03750 -0.05799 0.00000 0.00000
|
|
2 2S 0.00000 -0.02285 -0.26600 0.00000 0.00000
|
|
3 3S 0.00000 -2.69590 0.41970 0.00000 0.00000
|
|
4 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
|
|
5 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
|
|
6 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
|
|
7 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
|
|
8 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
|
|
9 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
|
|
10 6D 0 0.00000 0.32986 0.07534 0.00000 0.00000
|
|
11 6D+1 -0.32852 0.00000 0.00000 0.00000 0.58151
|
|
12 6D-1 0.00000 0.00000 0.00000 0.48879 0.00000
|
|
13 6D+2 0.00000 0.50009 -0.72130 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.03750 0.05799 0.00000 0.00000
|
|
16 2S 0.00000 0.02285 0.26600 0.00000 0.00000
|
|
17 3S 0.00000 2.69590 -0.41970 0.00000 0.00000
|
|
18 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
|
|
19 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
|
|
20 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
|
|
21 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
|
|
22 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
|
|
23 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.32986 -0.07534 0.00000 0.00000
|
|
25 6D+1 0.32852 0.00000 0.00000 0.00000 -0.58151
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.48879 0.00000
|
|
27 6D+2 0.00000 -0.50009 0.72130 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 -0.04417 -0.02128 0.00642 0.00000
|
|
30 2S 0.00000 -0.60417 -0.75760 -0.05745 0.00000
|
|
31 3S 0.00000 3.58709 1.81980 -0.53421 0.00000
|
|
32 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
33 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
|
|
34 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
|
|
35 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
36 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
|
|
37 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
|
|
38 6D 0 0.00000 -0.04885 0.03785 0.26057 0.00000
|
|
39 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
|
|
40 6D-1 0.00000 0.08222 -0.06514 0.15806 0.00000
|
|
41 6D+2 0.00000 0.02959 0.19993 -0.22862 0.00000
|
|
42 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
|
|
43 4 N 1S 0.00000 -0.04417 -0.02128 -0.00642 0.00000
|
|
44 2S 0.00000 -0.60417 -0.75760 0.05745 0.00000
|
|
45 3S 0.00000 3.58709 1.81980 0.53421 0.00000
|
|
46 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
47 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
|
|
48 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
|
|
49 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
50 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
|
|
51 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
|
|
52 6D 0 0.00000 -0.04885 0.03785 -0.26057 0.00000
|
|
53 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
|
|
54 6D-1 0.00000 -0.08222 0.06514 0.15806 0.00000
|
|
55 6D+2 0.00000 0.02959 0.19993 0.22862 0.00000
|
|
56 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
|
|
57 5 N 1S 0.00000 0.04417 0.02128 0.00642 0.00000
|
|
58 2S 0.00000 0.60417 0.75760 -0.05745 0.00000
|
|
59 3S 0.00000 -3.58709 -1.81980 -0.53421 0.00000
|
|
60 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
61 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
|
|
62 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
|
|
63 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
64 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
|
|
65 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
|
|
66 6D 0 0.00000 0.04885 -0.03785 0.26057 0.00000
|
|
67 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
|
|
68 6D-1 0.00000 0.08222 -0.06514 -0.15806 0.00000
|
|
69 6D+2 0.00000 -0.02959 -0.19993 -0.22862 0.00000
|
|
70 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
|
|
71 6 N 1S 0.00000 0.04417 0.02128 -0.00642 0.00000
|
|
72 2S 0.00000 0.60417 0.75760 0.05745 0.00000
|
|
73 3S 0.00000 -3.58709 -1.81980 0.53421 0.00000
|
|
74 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
75 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
|
|
76 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
|
|
77 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
78 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
|
|
79 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
|
|
80 6D 0 0.00000 0.04885 -0.03785 -0.26057 0.00000
|
|
81 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
|
|
82 6D-1 0.00000 -0.08222 0.06514 -0.15806 0.00000
|
|
83 6D+2 0.00000 -0.02959 -0.19993 0.22862 0.00000
|
|
84 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
|
|
85 7 H 1S 0.00000 -0.46852 -0.11801 0.00000 0.00000
|
|
86 2S 0.00000 -0.49626 -0.08552 0.00000 0.00000
|
|
87 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
|
|
88 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
|
|
89 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.46852 0.11801 0.00000 0.00000
|
|
91 2S 0.00000 0.49626 0.08552 0.00000 0.00000
|
|
92 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
|
|
93 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
|
|
94 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(AG)--V (B3G)--V (B1G)--V (AU)--V (B2G)--V
|
|
Eigenvalues -- 2.36552 2.41289 2.44666 2.51908 2.55265
|
|
1 1 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.46246 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.24584 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.18932
|
|
5 4PY 0.00000 0.02062 0.00000 0.00000 0.00000
|
|
6 4PZ 0.48627 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.19368
|
|
8 5PY 0.00000 1.31810 0.00000 0.00000 0.00000
|
|
9 5PZ 0.81310 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
|
|
12 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.69679 0.38946 0.00000
|
|
15 2 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
16 2S 0.46246 0.00000 0.00000 0.00000 0.00000
|
|
17 3S -0.24584 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.18932
|
|
19 4PY 0.00000 -0.02062 0.00000 0.00000 0.00000
|
|
20 4PZ -0.48627 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.19368
|
|
22 5PY 0.00000 -1.31810 0.00000 0.00000 0.00000
|
|
23 5PZ -0.81310 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
|
|
26 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.69679 -0.38946 0.00000
|
|
29 3 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
|
|
30 2S -0.46320 0.57081 0.00000 0.00000 0.00000
|
|
31 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
|
|
32 4PX 0.00000 0.00000 -0.09251 -0.00116 0.03726
|
|
33 4PY 0.06168 -0.31467 0.00000 0.00000 0.00000
|
|
34 4PZ 0.13010 -0.00815 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.16311 -0.36699 -0.15876
|
|
36 5PY -0.26901 0.74839 0.00000 0.00000 0.00000
|
|
37 5PZ -0.29269 -1.16940 0.00000 0.00000 0.00000
|
|
38 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.28230 0.32164 -0.26852
|
|
40 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
|
|
42 6D-2 0.00000 0.00000 0.43512 0.47655 0.50926
|
|
43 4 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
|
|
44 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
|
|
45 3S 0.66631 0.34150 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.09251 0.00116 0.03726
|
|
47 4PY -0.06168 -0.31467 0.00000 0.00000 0.00000
|
|
48 4PZ 0.13010 0.00815 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.16311 0.36699 -0.15876
|
|
50 5PY 0.26901 0.74839 0.00000 0.00000 0.00000
|
|
51 5PZ -0.29269 1.16940 0.00000 0.00000 0.00000
|
|
52 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.28230 -0.32164 -0.26852
|
|
54 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.43512 0.47655 -0.50926
|
|
57 5 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
|
|
58 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
|
|
59 3S 0.66631 0.34150 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 -0.09251 0.00116 -0.03726
|
|
61 4PY 0.06168 0.31467 0.00000 0.00000 0.00000
|
|
62 4PZ -0.13010 -0.00815 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 -0.16311 0.36699 0.15876
|
|
64 5PY -0.26901 -0.74839 0.00000 0.00000 0.00000
|
|
65 5PZ 0.29269 -1.16940 0.00000 0.00000 0.00000
|
|
66 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.28230 0.32164 -0.26852
|
|
68 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.43512 -0.47655 -0.50926
|
|
71 6 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
|
|
72 2S -0.46320 0.57081 0.00000 0.00000 0.00000
|
|
73 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.09251 -0.00116 -0.03726
|
|
75 4PY -0.06168 0.31467 0.00000 0.00000 0.00000
|
|
76 4PZ -0.13010 0.00815 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.16311 -0.36699 0.15876
|
|
78 5PY 0.26901 -0.74839 0.00000 0.00000 0.00000
|
|
79 5PZ 0.29269 1.16940 0.00000 0.00000 0.00000
|
|
80 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 -0.28230 -0.32164 -0.26852
|
|
82 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.43512 -0.47655 0.50926
|
|
85 7 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
|
|
86 2S -0.51388 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.10786
|
|
88 3PY 0.00000 -0.52379 0.00000 0.00000 0.00000
|
|
89 3PZ 0.72225 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.51388 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.10786
|
|
93 3PY 0.00000 0.52379 0.00000 0.00000 0.00000
|
|
94 3PZ -0.72225 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(AG)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 2.60774 2.63835 2.66536 2.75444 2.76997
|
|
1 1 C 1S -0.02894 0.00000 -0.02636 0.00000 -0.04356
|
|
2 2S 0.53668 0.00000 0.12291 0.00000 0.21558
|
|
3 3S 1.26536 0.00000 -0.17198 0.00000 1.63006
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.80547 0.00000 -0.49270 0.00000
|
|
6 4PZ -0.64546 0.00000 0.85468 0.00000 0.23368
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -1.15337 0.00000 0.24472 0.00000
|
|
9 5PZ -0.38325 0.00000 1.14776 0.00000 -0.30481
|
|
10 6D 0 -0.30254 0.00000 0.46892 0.00000 0.02959
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.19273 0.00000 0.52477 0.00000
|
|
13 6D+2 -0.48149 0.00000 -0.08671 0.00000 -0.57770
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.02894 0.00000 0.02636 0.00000 -0.04356
|
|
16 2S 0.53668 0.00000 -0.12291 0.00000 0.21558
|
|
17 3S 1.26536 0.00000 0.17198 0.00000 1.63006
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.80547 0.00000 0.49270 0.00000
|
|
20 4PZ 0.64546 0.00000 0.85468 0.00000 -0.23368
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.15337 0.00000 -0.24472 0.00000
|
|
23 5PZ 0.38325 0.00000 1.14776 0.00000 0.30481
|
|
24 6D 0 -0.30254 0.00000 -0.46892 0.00000 0.02959
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.19273 0.00000 0.52477 0.00000
|
|
27 6D+2 -0.48149 0.00000 0.08671 0.00000 -0.57770
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.03134 -0.03631 -0.03610 -0.05030 0.01909
|
|
30 2S 0.09374 -0.50288 -0.42134 -0.35978 0.35514
|
|
31 3S -1.11702 1.64932 1.97238 2.13106 -0.99875
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.17929 -0.06184 0.02499 -0.10899 0.15889
|
|
34 4PZ -0.01161 0.00834 -0.04831 -0.04687 -0.33628
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.53978 -0.62244 -0.54372 -0.60131 0.33385
|
|
37 5PZ -0.40729 0.49720 -0.77155 -1.10194 0.03924
|
|
38 6D 0 0.16176 -0.02467 0.14558 0.16141 -0.39645
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.42524 -0.37456 0.18605 0.17224 0.18118
|
|
41 6D+2 0.37040 -0.41713 -0.22055 -0.56071 0.09670
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.03134 0.03631 -0.03610 0.05030 0.01909
|
|
44 2S 0.09374 0.50288 -0.42134 0.35978 0.35514
|
|
45 3S -1.11702 -1.64932 1.97238 -2.13106 -0.99875
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.17929 -0.06184 -0.02499 -0.10899 -0.15889
|
|
48 4PZ -0.01161 -0.00834 -0.04831 0.04687 -0.33628
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.53978 -0.62244 0.54372 -0.60131 -0.33385
|
|
51 5PZ -0.40729 -0.49720 -0.77155 1.10194 0.03924
|
|
52 6D 0 0.16176 0.02467 0.14558 -0.16141 -0.39645
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.42524 -0.37456 -0.18605 0.17224 -0.18118
|
|
55 6D+2 0.37040 0.41713 -0.22055 0.56071 0.09670
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.03134 -0.03631 0.03610 0.05030 0.01909
|
|
58 2S 0.09374 -0.50288 0.42134 0.35978 0.35514
|
|
59 3S -1.11702 1.64932 -1.97238 -2.13106 -0.99875
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.17929 -0.06184 -0.02499 0.10899 0.15889
|
|
62 4PZ 0.01161 -0.00834 -0.04831 -0.04687 0.33628
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.53978 -0.62244 0.54372 0.60131 0.33385
|
|
65 5PZ 0.40729 -0.49720 -0.77155 -1.10194 -0.03924
|
|
66 6D 0 0.16176 -0.02467 -0.14558 -0.16141 -0.39645
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.42524 0.37456 0.18605 0.17224 -0.18118
|
|
69 6D+2 0.37040 -0.41713 0.22055 0.56071 0.09670
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.03134 0.03631 0.03610 -0.05030 0.01909
|
|
72 2S 0.09374 0.50288 0.42134 -0.35978 0.35514
|
|
73 3S -1.11702 -1.64932 -1.97238 2.13106 -0.99875
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.17929 -0.06184 0.02499 0.10899 -0.15889
|
|
76 4PZ 0.01161 0.00834 -0.04831 0.04687 0.33628
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.53978 -0.62244 -0.54372 0.60131 -0.33385
|
|
79 5PZ 0.40729 0.49720 -0.77155 1.10194 -0.03924
|
|
80 6D 0 0.16176 0.02467 -0.14558 0.16141 -0.39645
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.42524 0.37456 -0.18605 0.17224 0.18118
|
|
83 6D+2 0.37040 0.41713 0.22055 -0.56071 0.09670
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.24932 0.00000 -0.93691 0.00000 -0.36518
|
|
86 2S 0.11025 0.00000 -0.60192 0.00000 -0.21206
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.14429 0.00000 -0.22644 0.00000
|
|
89 3PZ -0.29876 0.00000 0.88336 0.00000 0.44015
|
|
90 8 H 1S 0.24932 0.00000 0.93691 0.00000 -0.36518
|
|
91 2S 0.11025 0.00000 0.60192 0.00000 -0.21206
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.14429 0.00000 0.22644 0.00000
|
|
94 3PZ 0.29876 0.00000 0.88336 0.00000 -0.44015
|
|
86 87 88 89 90
|
|
(B2G)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 2.81341 3.00858 3.01115 3.08034 3.10869
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01132 0.01657
|
|
2 2S 0.00000 0.00000 0.00000 0.54336 -0.87381
|
|
3 3S 0.00000 0.00000 0.00000 1.52879 -3.08532
|
|
4 4PX -0.00591 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.45999 -0.09528
|
|
7 5PX 0.21091 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.08929 1.15496
|
|
10 6D 0 0.00000 0.00000 0.00000 1.08524 -0.64868
|
|
11 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.89248 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.22191 0.18097
|
|
14 6D-2 0.00000 -0.53468 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.01132 -0.01657
|
|
16 2S 0.00000 0.00000 0.00000 0.54336 0.87381
|
|
17 3S 0.00000 0.00000 0.00000 1.52879 3.08532
|
|
18 4PX 0.00591 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.45999 -0.09528
|
|
21 5PX -0.21091 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.08929 1.15496
|
|
24 6D 0 0.00000 0.00000 0.00000 1.08524 0.64868
|
|
25 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.89248 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.22191 -0.18097
|
|
28 6D-2 0.00000 0.53468 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 0.00000 0.00017 0.02631 -0.07927
|
|
30 2S 0.00000 0.00000 0.53020 0.46660 -0.76639
|
|
31 3S 0.00000 0.00000 -0.34875 -0.81082 3.66862
|
|
32 4PX -0.01482 0.00664 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.00000 -0.24339 -0.13685 -0.01515
|
|
34 4PZ 0.00000 0.00000 -0.09321 0.09827 -0.15119
|
|
35 5PX -0.39144 0.02919 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.02874 0.44796 -1.21127
|
|
37 5PZ 0.00000 0.00000 -0.04398 0.05624 -0.80349
|
|
38 6D 0 0.00000 0.00000 -0.43321 0.15790 0.15746
|
|
39 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00522 -0.16738 -0.02773
|
|
41 6D+2 0.00000 0.00000 -0.20859 0.32242 -0.50459
|
|
42 6D-2 0.23019 -0.32581 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.00000 0.00000 -0.00017 0.02631 -0.07927
|
|
44 2S 0.00000 0.00000 -0.53020 0.46660 -0.76639
|
|
45 3S 0.00000 0.00000 0.34875 -0.81082 3.66862
|
|
46 4PX -0.01482 -0.00664 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 -0.24339 0.13685 0.01515
|
|
48 4PZ 0.00000 0.00000 0.09321 0.09827 -0.15119
|
|
49 5PX -0.39144 -0.02919 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 -0.02874 -0.44796 1.21127
|
|
51 5PZ 0.00000 0.00000 0.04398 0.05624 -0.80349
|
|
52 6D 0 0.00000 0.00000 0.43321 0.15790 0.15746
|
|
53 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00522 0.16738 0.02773
|
|
55 6D+2 0.00000 0.00000 0.20859 0.32242 -0.50459
|
|
56 6D-2 -0.23019 -0.32581 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00017 0.02631 0.07927
|
|
58 2S 0.00000 0.00000 0.53020 0.46660 0.76639
|
|
59 3S 0.00000 0.00000 -0.34875 -0.81082 -3.66862
|
|
60 4PX 0.01482 -0.00664 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.24339 -0.13685 0.01515
|
|
62 4PZ 0.00000 0.00000 0.09321 -0.09827 -0.15119
|
|
63 5PX 0.39144 -0.02919 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 -0.02874 0.44796 1.21127
|
|
65 5PZ 0.00000 0.00000 0.04398 -0.05624 -0.80349
|
|
66 6D 0 0.00000 0.00000 -0.43321 0.15790 -0.15746
|
|
67 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.00522 0.16738 -0.02773
|
|
69 6D+2 0.00000 0.00000 -0.20859 0.32242 0.50459
|
|
70 6D-2 -0.23019 0.32581 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 -0.00017 0.02631 0.07927
|
|
72 2S 0.00000 0.00000 -0.53020 0.46660 0.76639
|
|
73 3S 0.00000 0.00000 0.34875 -0.81082 -3.66862
|
|
74 4PX 0.01482 0.00664 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 -0.24339 0.13685 -0.01515
|
|
76 4PZ 0.00000 0.00000 -0.09321 -0.09827 -0.15119
|
|
77 5PX 0.39144 0.02919 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 -0.02874 -0.44796 -1.21127
|
|
79 5PZ 0.00000 0.00000 -0.04398 -0.05624 -0.80349
|
|
80 6D 0 0.00000 0.00000 0.43321 0.15790 -0.15746
|
|
81 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.00522 -0.16738 0.02773
|
|
83 6D+2 0.00000 0.00000 0.20859 0.32242 0.50459
|
|
84 6D-2 0.23019 0.32581 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -1.13042 0.76862
|
|
86 2S 0.00000 0.00000 0.00000 -0.25269 0.05686
|
|
87 3PX 0.16853 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.85787 -0.71218
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -1.13042 -0.76862
|
|
91 2S 0.00000 0.00000 0.00000 -0.25269 -0.05686
|
|
92 3PX -0.16853 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.85787 -0.71218
|
|
91 92 93 94
|
|
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
|
|
Eigenvalues -- 3.20188 3.22141 3.43104 3.76514
|
|
1 1 C 1S 0.00452 0.00000 0.00000 0.03051
|
|
2 2S 0.37641 0.00000 0.00000 -0.13118
|
|
3 3S 0.25287 0.00000 0.00000 -1.14221
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.68149 0.15550 0.00000
|
|
6 4PZ -0.41794 0.00000 0.00000 0.34206
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.12970 0.46693 0.00000
|
|
9 5PZ 0.40621 0.00000 0.00000 0.94419
|
|
10 6D 0 -0.24884 0.00000 0.00000 0.82543
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.07485 -0.64584 0.00000
|
|
13 6D+2 -0.12121 0.00000 0.00000 0.69697
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00452 0.00000 0.00000 -0.03051
|
|
16 2S -0.37641 0.00000 0.00000 0.13118
|
|
17 3S -0.25287 0.00000 0.00000 1.14221
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.68149 -0.15550 0.00000
|
|
20 4PZ -0.41794 0.00000 0.00000 0.34206
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.12970 -0.46693 0.00000
|
|
23 5PZ 0.40621 0.00000 0.00000 0.94419
|
|
24 6D 0 0.24884 0.00000 0.00000 -0.82543
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.07485 -0.64584 0.00000
|
|
27 6D+2 0.12121 0.00000 0.00000 -0.69697
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.03947 0.01753 -0.05291 -0.04679
|
|
30 2S -0.06379 0.25819 -0.25991 -0.02255
|
|
31 3S 1.57724 -0.52754 1.52452 1.81492
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.02206 -0.04455 0.16792 -0.11697
|
|
34 4PZ -0.29151 0.01700 -0.33820 -0.00579
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.29609 0.47671 0.19635 -0.30937
|
|
37 5PZ -1.41472 -0.97754 -1.28669 -0.33174
|
|
38 6D 0 0.68558 0.10209 0.84918 0.50816
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.36820 0.65003 -0.01449 -0.70539
|
|
41 6D+2 0.20333 0.22107 0.12391 -0.04825
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.03947 -0.01753 0.05291 -0.04679
|
|
44 2S -0.06379 -0.25819 0.25991 -0.02255
|
|
45 3S 1.57724 0.52754 -1.52452 1.81492
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.02206 -0.04455 0.16792 0.11697
|
|
48 4PZ -0.29151 -0.01700 0.33820 -0.00579
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.29609 0.47671 0.19635 0.30937
|
|
51 5PZ -1.41472 0.97754 1.28669 -0.33174
|
|
52 6D 0 0.68558 -0.10209 -0.84918 0.50816
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.36820 0.65003 -0.01449 0.70539
|
|
55 6D+2 0.20333 -0.22107 -0.12391 -0.04825
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.03947 -0.01753 0.05291 0.04679
|
|
58 2S 0.06379 -0.25819 0.25991 0.02255
|
|
59 3S -1.57724 0.52754 -1.52452 -1.81492
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.02206 0.04455 -0.16792 0.11697
|
|
62 4PZ -0.29151 0.01700 -0.33820 -0.00579
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.29609 -0.47671 -0.19635 0.30937
|
|
65 5PZ -1.41472 -0.97754 -1.28669 -0.33174
|
|
66 6D 0 -0.68558 -0.10209 -0.84918 -0.50816
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.36820 0.65003 -0.01449 -0.70539
|
|
69 6D+2 -0.20333 -0.22107 -0.12391 0.04825
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.03947 0.01753 -0.05291 0.04679
|
|
72 2S 0.06379 0.25819 -0.25991 0.02255
|
|
73 3S -1.57724 -0.52754 1.52452 -1.81492
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.02206 0.04455 -0.16792 -0.11697
|
|
76 4PZ -0.29151 -0.01700 0.33820 -0.00579
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.29609 -0.47671 -0.19635 -0.30937
|
|
79 5PZ -1.41472 0.97754 1.28669 -0.33174
|
|
80 6D 0 -0.68558 0.10209 0.84918 -0.50816
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.36820 0.65003 -0.01449 0.70539
|
|
83 6D+2 -0.20333 0.22107 0.12391 0.04825
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.17618 0.00000 0.00000 -0.60189
|
|
86 2S -0.03322 0.00000 0.00000 -0.23751
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 -0.20822 0.34393 0.00000
|
|
89 3PZ -0.27387 0.00000 0.00000 0.28925
|
|
90 8 H 1S -0.17618 0.00000 0.00000 0.60189
|
|
91 2S 0.03322 0.00000 0.00000 0.23751
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.20822 -0.34393 0.00000
|
|
94 3PZ -0.27387 0.00000 0.00000 0.28925
|
|
Beta Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O
|
|
Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
|
|
1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513
|
|
2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264
|
|
3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153
|
|
10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513
|
|
16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264
|
|
17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153
|
|
24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014
|
|
30 2S 0.00832 0.00844 0.00820 0.00844 0.00052
|
|
31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007
|
|
34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162
|
|
37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039
|
|
38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006
|
|
41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014
|
|
44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052
|
|
45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007
|
|
48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162
|
|
51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039
|
|
52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006
|
|
55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014
|
|
58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052
|
|
59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007
|
|
62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162
|
|
65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039
|
|
66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006
|
|
69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014
|
|
72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052
|
|
73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007
|
|
76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162
|
|
79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039
|
|
80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006
|
|
83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018
|
|
86 2S 0.00000 0.00069 0.00000 0.00046 0.00114
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028
|
|
90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018
|
|
91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028
|
|
6 7 8 9 10
|
|
(AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O
|
|
Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
|
|
1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000
|
|
2 2S 0.01234 0.14216 0.00000 0.23941 0.00000
|
|
3 3S -0.00213 0.01780 0.00000 0.11035 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860
|
|
6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760
|
|
9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000
|
|
10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747
|
|
13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000
|
|
16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000
|
|
17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.11250 0.00000 -0.23860
|
|
20 4PZ 0.00032 0.07020 0.00000 -0.05542 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00050 0.00000 -0.01760
|
|
23 5PZ 0.00117 -0.01277 0.00000 -0.02485 0.00000
|
|
24 6D 0 0.00022 -0.00183 0.00000 0.00743 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.02543 0.00000 -0.02747
|
|
27 6D+2 -0.00066 -0.01127 0.00000 0.01897 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.00018 -0.09465 -0.10703 -0.07248 -0.09196
|
|
30 2S 0.00029 0.19515 0.22455 0.15394 0.20240
|
|
31 3S -0.00092 0.16362 0.18595 0.15363 0.21089
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.00005 -0.06048 -0.03136 -0.08185 -0.06488
|
|
34 4PZ -0.00010 -0.06249 -0.08684 0.07240 0.09942
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00071 -0.03252 -0.01829 -0.03697 -0.02750
|
|
37 5PZ -0.00010 -0.01681 -0.02027 0.01796 0.04576
|
|
38 6D 0 -0.00003 0.00927 0.01642 -0.01018 -0.00718
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00014 0.00138 0.00189 -0.00933 -0.01095
|
|
41 6D+2 0.00022 -0.00782 -0.00283 -0.01065 -0.00654
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.00018 -0.09465 0.10703 -0.07248 0.09196
|
|
44 2S 0.00029 0.19515 -0.22455 0.15394 -0.20240
|
|
45 3S -0.00092 0.16362 -0.18595 0.15363 -0.21089
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00005 0.06048 -0.03136 0.08185 -0.06488
|
|
48 4PZ -0.00010 -0.06249 0.08684 0.07240 -0.09942
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00071 0.03252 -0.01829 0.03697 -0.02750
|
|
51 5PZ -0.00010 -0.01681 0.02027 0.01796 -0.04576
|
|
52 6D 0 -0.00003 0.00927 -0.01642 -0.01018 0.00718
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00014 -0.00138 0.00189 0.00933 -0.01095
|
|
55 6D+2 0.00022 -0.00782 0.00283 -0.01065 0.00654
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.00018 -0.09465 -0.10703 0.07248 0.09196
|
|
58 2S 0.00029 0.19515 0.22455 -0.15394 -0.20240
|
|
59 3S -0.00092 0.16362 0.18595 -0.15363 -0.21089
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00005 -0.06048 -0.03136 0.08185 0.06488
|
|
62 4PZ 0.00010 0.06249 0.08684 0.07240 0.09942
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00071 -0.03252 -0.01829 0.03697 0.02750
|
|
65 5PZ 0.00010 0.01681 0.02027 0.01796 0.04576
|
|
66 6D 0 -0.00003 0.00927 0.01642 0.01018 0.00718
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00014 -0.00138 -0.00189 -0.00933 -0.01095
|
|
69 6D+2 0.00022 -0.00782 -0.00283 0.01065 0.00654
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.00018 -0.09465 0.10703 0.07248 -0.09196
|
|
72 2S 0.00029 0.19515 -0.22455 -0.15394 0.20240
|
|
73 3S -0.00092 0.16362 -0.18595 -0.15363 0.21089
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00005 0.06048 -0.03136 -0.08185 0.06488
|
|
76 4PZ 0.00010 0.06249 -0.08684 0.07240 -0.09942
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.00071 0.03252 -0.01829 -0.03697 0.02750
|
|
79 5PZ 0.00010 0.01681 -0.02027 0.01796 -0.04576
|
|
80 6D 0 -0.00003 0.00927 -0.01642 0.01018 -0.00718
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00014 0.00138 -0.00189 0.00933 -0.01095
|
|
83 6D+2 0.00022 -0.00782 0.00283 0.01065 -0.00654
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S -0.00018 0.02416 0.00000 0.07806 0.00000
|
|
86 2S 0.00130 -0.00593 0.00000 0.00999 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00517 0.00000 0.00520
|
|
89 3PZ 0.00026 -0.00609 0.00000 -0.01275 0.00000
|
|
90 8 H 1S -0.00018 0.02416 0.00000 -0.07806 0.00000
|
|
91 2S 0.00130 -0.00593 0.00000 -0.00999 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00517 0.00000 -0.00520
|
|
94 3PZ -0.00026 0.00609 0.00000 -0.01275 0.00000
|
|
11 12 13 14 15
|
|
(AG)--O (B2U)--O (AG)--O (B1U)--O (B3U)--O
|
|
Eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
|
|
1 1 C 1S -0.10699 0.00000 -0.00980 -0.04415 0.00000
|
|
2 2S 0.23633 0.00000 0.01289 0.09252 0.00000
|
|
3 3S 0.16994 0.00000 0.04349 0.08794 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
|
|
5 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
|
|
6 4PZ 0.02836 0.00000 0.24925 0.29810 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
|
|
8 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
|
|
9 5PZ -0.01410 0.00000 0.07397 0.10604 0.00000
|
|
10 6D 0 -0.00514 0.00000 -0.00871 0.01659 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02255
|
|
12 6D-1 0.00000 -0.01678 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.01279 0.00000 0.00442 0.01466 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.10699 0.00000 -0.00980 0.04415 0.00000
|
|
16 2S 0.23633 0.00000 0.01289 -0.09252 0.00000
|
|
17 3S 0.16994 0.00000 0.04349 -0.08794 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
|
|
19 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
|
|
20 4PZ -0.02836 0.00000 -0.24925 0.29810 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.11380
|
|
22 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
|
|
23 5PZ 0.01410 0.00000 -0.07397 0.10604 0.00000
|
|
24 6D 0 -0.00514 0.00000 -0.00871 -0.01659 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.02255
|
|
26 6D-1 0.00000 0.01678 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.01279 0.00000 0.00442 -0.01466 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.03371 -0.00192 -0.02750 0.04337 0.00000
|
|
30 2S -0.07649 -0.00131 0.06501 -0.10042 0.00000
|
|
31 3S -0.09166 0.01482 0.09630 -0.13204 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
33 4PY -0.11596 -0.15259 0.18828 0.03581 0.00000
|
|
34 4PZ 0.17786 0.23527 0.03781 -0.02071 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
36 5PY -0.03420 -0.06202 0.09969 0.00554 0.00000
|
|
37 5PZ 0.06286 0.09870 0.02947 -0.00202 0.00000
|
|
38 6D 0 -0.01922 -0.01805 0.00869 0.01154 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
|
|
40 6D-1 -0.00575 -0.00706 -0.01463 -0.00274 0.00000
|
|
41 6D+2 -0.00860 -0.00916 0.01197 0.00422 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
|
|
43 4 N 1S 0.03371 0.00192 -0.02750 0.04337 0.00000
|
|
44 2S -0.07649 0.00131 0.06501 -0.10042 0.00000
|
|
45 3S -0.09166 -0.01482 0.09630 -0.13204 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
47 4PY 0.11596 -0.15259 -0.18828 -0.03581 0.00000
|
|
48 4PZ 0.17786 -0.23527 0.03781 -0.02071 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
50 5PY 0.03420 -0.06202 -0.09969 -0.00554 0.00000
|
|
51 5PZ 0.06286 -0.09870 0.02947 -0.00202 0.00000
|
|
52 6D 0 -0.01922 0.01805 0.00869 0.01154 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
|
|
54 6D-1 0.00575 -0.00706 0.01463 0.00274 0.00000
|
|
55 6D+2 -0.00860 0.00916 0.01197 0.00422 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
|
|
57 5 N 1S 0.03371 -0.00192 -0.02750 -0.04337 0.00000
|
|
58 2S -0.07649 -0.00131 0.06501 0.10042 0.00000
|
|
59 3S -0.09166 0.01482 0.09630 0.13204 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
61 4PY -0.11596 -0.15259 0.18828 -0.03581 0.00000
|
|
62 4PZ -0.17786 -0.23527 -0.03781 -0.02071 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
64 5PY -0.03420 -0.06202 0.09969 -0.00554 0.00000
|
|
65 5PZ -0.06286 -0.09870 -0.02947 -0.00202 0.00000
|
|
66 6D 0 -0.01922 -0.01805 0.00869 -0.01154 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
|
|
68 6D-1 0.00575 0.00706 0.01463 -0.00274 0.00000
|
|
69 6D+2 -0.00860 -0.00916 0.01197 -0.00422 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
|
|
71 6 N 1S 0.03371 0.00192 -0.02750 -0.04337 0.00000
|
|
72 2S -0.07649 0.00131 0.06501 0.10042 0.00000
|
|
73 3S -0.09166 -0.01482 0.09630 0.13204 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
|
|
75 4PY 0.11596 -0.15259 -0.18828 0.03581 0.00000
|
|
76 4PZ -0.17786 0.23527 -0.03781 -0.02071 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
|
|
78 5PY 0.03420 -0.06202 -0.09969 0.00554 0.00000
|
|
79 5PZ -0.06286 0.09870 -0.02947 -0.00202 0.00000
|
|
80 6D 0 -0.01922 0.01805 0.00869 -0.01154 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
|
|
82 6D-1 -0.00575 0.00706 -0.01463 0.00274 0.00000
|
|
83 6D+2 -0.00860 0.00916 0.01197 -0.00422 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
|
|
85 7 H 1S 0.13583 0.00000 0.18909 0.29390 0.00000
|
|
86 2S 0.01526 0.00000 0.04136 0.06830 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
88 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
|
|
89 3PZ -0.01601 0.00000 -0.01862 -0.02374 0.00000
|
|
90 8 H 1S 0.13583 0.00000 0.18909 -0.29390 0.00000
|
|
91 2S 0.01526 0.00000 0.04136 -0.06830 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
93 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
|
|
94 3PZ 0.01601 0.00000 0.01862 -0.02374 0.00000
|
|
16 17 18 19 20
|
|
(B2U)--O (B1U)--O (AG)--O (B1G)--O (B2G)--O
|
|
Eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
|
|
1 1 C 1S 0.00000 0.05701 0.01569 0.00000 0.00000
|
|
2 2S 0.00000 -0.15100 -0.03576 0.00000 0.00000
|
|
3 3S 0.00000 -0.09827 -0.00384 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.32787
|
|
5 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.14070 -0.17035 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.24249
|
|
8 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.02802 -0.10964 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.01359 -0.03900 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
12 6D-1 0.02627 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.00715 -0.02610 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
|
|
15 2 C 1S 0.00000 -0.05701 0.01569 0.00000 0.00000
|
|
16 2S 0.00000 0.15100 -0.03576 0.00000 0.00000
|
|
17 3S 0.00000 0.09827 -0.00384 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.32787
|
|
19 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.14070 0.17035 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.24249
|
|
22 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.02802 0.10964 0.00000 0.00000
|
|
24 6D 0 0.00000 0.01359 -0.03900 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
26 6D-1 -0.02627 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00715 -0.02610 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
|
|
29 3 N 1S -0.02218 -0.05896 -0.03061 0.00000 0.00000
|
|
30 2S 0.05516 0.13913 0.06692 0.00000 0.00000
|
|
31 3S 0.08391 0.20135 0.11365 0.00000 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.28642 0.18363
|
|
33 4PY 0.25022 0.23955 0.07570 0.00000 0.00000
|
|
34 4PZ 0.18714 0.08003 0.25874 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.21970 0.13664
|
|
36 5PY 0.17478 0.17361 0.08539 0.00000 0.00000
|
|
37 5PZ 0.10238 0.08227 0.15042 0.00000 0.00000
|
|
38 6D 0 -0.00565 0.00445 -0.01720 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
|
|
40 6D-1 -0.02009 0.00570 -0.01023 0.00000 0.00000
|
|
41 6D+2 0.01049 0.01356 0.00145 0.00000 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
|
|
43 4 N 1S 0.02218 -0.05896 -0.03061 0.00000 0.00000
|
|
44 2S -0.05516 0.13913 0.06692 0.00000 0.00000
|
|
45 3S -0.08391 0.20135 0.11365 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 -0.28642 0.18363
|
|
47 4PY 0.25022 -0.23955 -0.07570 0.00000 0.00000
|
|
48 4PZ -0.18714 0.08003 0.25874 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 -0.21970 0.13664
|
|
50 5PY 0.17478 -0.17361 -0.08539 0.00000 0.00000
|
|
51 5PZ -0.10238 0.08227 0.15042 0.00000 0.00000
|
|
52 6D 0 0.00565 0.00445 -0.01720 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
|
|
54 6D-1 -0.02009 -0.00570 0.01023 0.00000 0.00000
|
|
55 6D+2 -0.01049 0.01356 0.00145 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
|
|
57 5 N 1S -0.02218 0.05896 -0.03061 0.00000 0.00000
|
|
58 2S 0.05516 -0.13913 0.06692 0.00000 0.00000
|
|
59 3S 0.08391 -0.20135 0.11365 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.28642 -0.18363
|
|
61 4PY 0.25022 -0.23955 0.07570 0.00000 0.00000
|
|
62 4PZ -0.18714 0.08003 -0.25874 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.21970 -0.13664
|
|
64 5PY 0.17478 -0.17361 0.08539 0.00000 0.00000
|
|
65 5PZ -0.10238 0.08227 -0.15042 0.00000 0.00000
|
|
66 6D 0 -0.00565 -0.00445 -0.01720 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
|
|
68 6D-1 0.02009 0.00570 0.01023 0.00000 0.00000
|
|
69 6D+2 0.01049 -0.01356 0.00145 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
|
|
71 6 N 1S 0.02218 0.05896 -0.03061 0.00000 0.00000
|
|
72 2S -0.05516 -0.13913 0.06692 0.00000 0.00000
|
|
73 3S -0.08391 -0.20135 0.11365 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 -0.28642 -0.18363
|
|
75 4PY 0.25022 0.23955 -0.07570 0.00000 0.00000
|
|
76 4PZ 0.18714 0.08003 -0.25874 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 -0.21970 -0.13664
|
|
78 5PY 0.17478 0.17361 -0.08539 0.00000 0.00000
|
|
79 5PZ 0.10238 0.08227 -0.15042 0.00000 0.00000
|
|
80 6D 0 0.00565 -0.00445 -0.01720 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
|
|
82 6D-1 0.02009 -0.00570 -0.01023 0.00000 0.00000
|
|
83 6D+2 -0.01049 -0.01356 0.00145 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
|
|
85 7 H 1S 0.00000 0.01184 -0.21082 0.00000 0.00000
|
|
86 2S 0.00000 0.02665 -0.06717 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.01089
|
|
88 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 -0.00068 0.01103 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.01184 -0.21082 0.00000 0.00000
|
|
91 2S 0.00000 -0.02665 -0.06717 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.01089
|
|
93 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00068 -0.01103 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(B3G)--O (AU)--V (B3U)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- -0.41619 0.03523 0.08577 0.20498 0.20513
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04621 0.05947
|
|
2 2S 0.00000 0.00000 0.00000 -0.06812 -0.08370
|
|
3 3S 0.00000 0.00000 0.00000 -0.81920 -1.02175
|
|
4 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
|
|
5 4PY -0.22827 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.17785 -0.16511
|
|
7 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
|
|
8 5PY 0.01771 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -1.13005 -0.79644
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.00248 -0.01311
|
|
11 6D+1 0.00000 0.00000 0.00919 0.00000 0.00000
|
|
12 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.00789 0.00075
|
|
14 6D-2 0.00000 0.05303 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.04621 0.05947
|
|
16 2S 0.00000 0.00000 0.00000 0.06812 -0.08370
|
|
17 3S 0.00000 0.00000 0.00000 0.81920 -1.02175
|
|
18 4PX 0.00000 0.00000 0.34789 0.00000 0.00000
|
|
19 4PY 0.22827 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.17785 0.16511
|
|
21 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
|
|
22 5PY -0.01771 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -1.13005 0.79644
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00248 -0.01311
|
|
25 6D+1 0.00000 0.00000 -0.00919 0.00000 0.00000
|
|
26 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00789 0.00075
|
|
28 6D-2 0.00000 -0.05303 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.04057 0.00000 0.00000 -0.00301 0.00520
|
|
30 2S 0.09883 0.00000 0.00000 0.04260 -0.00246
|
|
31 3S 0.16038 0.00000 0.00000 -0.27530 -0.08966
|
|
32 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
|
|
33 4PY 0.29445 0.00000 0.00000 -0.02951 -0.01051
|
|
34 4PZ 0.04214 0.00000 0.00000 -0.04051 0.02833
|
|
35 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
|
|
36 5PY 0.24632 0.00000 0.00000 0.06978 0.07226
|
|
37 5PZ 0.02276 0.00000 0.00000 0.09778 0.10637
|
|
38 6D 0 0.00396 0.00000 0.00000 -0.01159 -0.00546
|
|
39 6D+1 0.00000 0.01087 0.02747 0.00000 0.00000
|
|
40 6D-1 0.01086 0.00000 0.00000 0.00474 0.00937
|
|
41 6D+2 0.01353 0.00000 0.00000 0.00101 0.00248
|
|
42 6D-2 0.00000 -0.01326 -0.01194 0.00000 0.00000
|
|
43 4 N 1S 0.04057 0.00000 0.00000 -0.00301 0.00520
|
|
44 2S -0.09883 0.00000 0.00000 0.04260 -0.00246
|
|
45 3S -0.16038 0.00000 0.00000 -0.27530 -0.08966
|
|
46 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
|
|
47 4PY 0.29445 0.00000 0.00000 0.02951 0.01051
|
|
48 4PZ -0.04214 0.00000 0.00000 -0.04051 0.02833
|
|
49 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
|
|
50 5PY 0.24632 0.00000 0.00000 -0.06978 -0.07226
|
|
51 5PZ -0.02276 0.00000 0.00000 0.09778 0.10637
|
|
52 6D 0 -0.00396 0.00000 0.00000 -0.01159 -0.00546
|
|
53 6D+1 0.00000 -0.01087 0.02747 0.00000 0.00000
|
|
54 6D-1 0.01086 0.00000 0.00000 -0.00474 -0.00937
|
|
55 6D+2 -0.01353 0.00000 0.00000 0.00101 0.00248
|
|
56 6D-2 0.00000 -0.01326 0.01194 0.00000 0.00000
|
|
57 5 N 1S 0.04057 0.00000 0.00000 0.00301 0.00520
|
|
58 2S -0.09883 0.00000 0.00000 -0.04260 -0.00246
|
|
59 3S -0.16038 0.00000 0.00000 0.27530 -0.08966
|
|
60 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
|
|
61 4PY -0.29445 0.00000 0.00000 0.02951 -0.01051
|
|
62 4PZ 0.04214 0.00000 0.00000 -0.04051 -0.02833
|
|
63 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
|
|
64 5PY -0.24632 0.00000 0.00000 -0.06978 0.07226
|
|
65 5PZ 0.02276 0.00000 0.00000 0.09778 -0.10637
|
|
66 6D 0 -0.00396 0.00000 0.00000 0.01159 -0.00546
|
|
67 6D+1 0.00000 0.01087 -0.02747 0.00000 0.00000
|
|
68 6D-1 0.01086 0.00000 0.00000 0.00474 -0.00937
|
|
69 6D+2 -0.01353 0.00000 0.00000 -0.00101 0.00248
|
|
70 6D-2 0.00000 0.01326 -0.01194 0.00000 0.00000
|
|
71 6 N 1S -0.04057 0.00000 0.00000 0.00301 0.00520
|
|
72 2S 0.09883 0.00000 0.00000 -0.04260 -0.00246
|
|
73 3S 0.16038 0.00000 0.00000 0.27530 -0.08966
|
|
74 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
|
|
75 4PY -0.29445 0.00000 0.00000 -0.02951 0.01051
|
|
76 4PZ -0.04214 0.00000 0.00000 -0.04051 -0.02833
|
|
77 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
|
|
78 5PY -0.24632 0.00000 0.00000 0.06978 -0.07226
|
|
79 5PZ -0.02276 0.00000 0.00000 0.09778 -0.10637
|
|
80 6D 0 0.00396 0.00000 0.00000 0.01159 -0.00546
|
|
81 6D+1 0.00000 -0.01087 -0.02747 0.00000 0.00000
|
|
82 6D-1 0.01086 0.00000 0.00000 -0.00474 0.00937
|
|
83 6D+2 0.01353 0.00000 0.00000 -0.00101 0.00248
|
|
84 6D-2 0.00000 0.01326 0.01194 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.03799 0.01039
|
|
86 2S 0.00000 0.00000 0.00000 1.79984 1.62967
|
|
87 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
|
|
88 3PY -0.00917 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.01612 -0.01832
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -0.03799 0.01039
|
|
91 2S 0.00000 0.00000 0.00000 -1.79984 1.62967
|
|
92 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
|
|
93 3PY 0.00917 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.01612 0.01832
|
|
26 27 28 29 30
|
|
(B2G)--V (B3G)--V (AG)--V (B2U)--V (B1U)--V
|
|
Eigenvalues -- 0.29366 0.32588 0.35353 0.43327 0.48268
|
|
1 1 C 1S 0.00000 0.00000 -0.07160 0.00000 0.00830
|
|
2 2S 0.00000 0.00000 -0.02450 0.00000 -0.01374
|
|
3 3S 0.00000 0.00000 1.94305 0.00000 -0.67089
|
|
4 4PX 0.24853 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.12504 0.00000 0.05231 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.07954 0.00000 0.06709
|
|
7 5PX 0.60160 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.46633 0.00000 2.09888 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.93988 0.00000 -0.28409
|
|
10 6D 0 0.00000 0.00000 -0.00598 0.00000 -0.07309
|
|
11 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01583 0.00000 -0.02986 0.00000
|
|
13 6D+2 0.00000 0.00000 0.01323 0.00000 -0.04733
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.07160 0.00000 -0.00830
|
|
16 2S 0.00000 0.00000 -0.02450 0.00000 0.01374
|
|
17 3S 0.00000 0.00000 1.94305 0.00000 0.67089
|
|
18 4PX -0.24853 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.12504 0.00000 0.05231 0.00000
|
|
20 4PZ 0.00000 0.00000 0.07954 0.00000 0.06709
|
|
21 5PX -0.60160 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.46633 0.00000 2.09888 0.00000
|
|
23 5PZ 0.00000 0.00000 0.93988 0.00000 -0.28409
|
|
24 6D 0 0.00000 0.00000 -0.00598 0.00000 0.07309
|
|
25 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.01583 0.00000 0.02986 0.00000
|
|
27 6D+2 0.00000 0.00000 0.01323 0.00000 0.04733
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 0.07720 0.06149 0.05086 0.05269
|
|
30 2S 0.00000 -0.09738 -0.09609 -0.02505 -0.08165
|
|
31 3S 0.00000 -1.28112 -1.01451 -1.45308 -0.97689
|
|
32 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.04529 0.13865 -0.00339 -0.10192
|
|
34 4PZ 0.00000 0.11305 -0.04269 -0.13851 0.26910
|
|
35 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.38616 0.62501 0.35899 -0.15801
|
|
37 5PZ 0.00000 -0.01571 -0.15291 -0.44617 0.99226
|
|
38 6D 0 0.00000 0.02669 -0.01773 0.01505 0.01884
|
|
39 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.00040 0.00275 0.01932 -0.01216
|
|
41 6D+2 0.00000 0.01044 0.01746 0.01827 0.00513
|
|
42 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.00000 -0.07720 0.06149 -0.05086 0.05269
|
|
44 2S 0.00000 0.09738 -0.09609 0.02505 -0.08165
|
|
45 3S 0.00000 1.28112 -1.01451 1.45308 -0.97689
|
|
46 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.04529 -0.13865 -0.00339 0.10192
|
|
48 4PZ 0.00000 -0.11305 -0.04269 0.13851 0.26910
|
|
49 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.38616 -0.62501 0.35899 0.15801
|
|
51 5PZ 0.00000 0.01571 -0.15291 0.44617 0.99226
|
|
52 6D 0 0.00000 -0.02669 -0.01773 -0.01505 0.01884
|
|
53 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 -0.00040 -0.00275 0.01932 0.01216
|
|
55 6D+2 0.00000 -0.01044 0.01746 -0.01827 0.00513
|
|
56 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 -0.07720 0.06149 0.05086 -0.05269
|
|
58 2S 0.00000 0.09738 -0.09609 -0.02505 0.08165
|
|
59 3S 0.00000 1.28112 -1.01451 -1.45308 0.97689
|
|
60 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.04529 0.13865 -0.00339 0.10192
|
|
62 4PZ 0.00000 0.11305 0.04269 0.13851 0.26910
|
|
63 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 -0.38616 0.62501 0.35899 0.15801
|
|
65 5PZ 0.00000 -0.01571 0.15291 0.44617 0.99226
|
|
66 6D 0 0.00000 -0.02669 -0.01773 0.01505 -0.01884
|
|
67 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.00040 -0.00275 -0.01932 -0.01216
|
|
69 6D+2 0.00000 -0.01044 0.01746 0.01827 -0.00513
|
|
70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.07720 0.06149 -0.05086 -0.05269
|
|
72 2S 0.00000 -0.09738 -0.09609 0.02505 0.08165
|
|
73 3S 0.00000 -1.28112 -1.01451 1.45308 0.97689
|
|
74 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 -0.04529 -0.13865 -0.00339 -0.10192
|
|
76 4PZ 0.00000 -0.11305 0.04269 -0.13851 0.26910
|
|
77 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 -0.38616 -0.62501 0.35899 -0.15801
|
|
79 5PZ 0.00000 0.01571 0.15291 -0.44617 0.99226
|
|
80 6D 0 0.00000 0.02669 -0.01773 -0.01505 -0.01884
|
|
81 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 -0.00040 0.00275 -0.01932 0.01216
|
|
83 6D+2 0.00000 0.01044 0.01746 -0.01827 -0.00513
|
|
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.04389 0.00000 -0.24006
|
|
86 2S 0.00000 0.00000 0.07498 0.00000 0.44252
|
|
87 3PX 0.02459 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.01183 0.00000 0.01227 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00070 0.00000 -0.04172
|
|
90 8 H 1S 0.00000 0.00000 -0.04389 0.00000 0.24006
|
|
91 2S 0.00000 0.00000 0.07498 0.00000 -0.44252
|
|
92 3PX -0.02459 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 -0.01183 0.00000 0.01227 0.00000
|
|
94 3PZ 0.00000 0.00000 -0.00070 0.00000 -0.04172
|
|
31 32 33 34 35
|
|
(B1U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
|
|
Eigenvalues -- 0.51321 0.60619 0.64646 0.68436 0.69138
|
|
1 1 C 1S -0.09670 0.00000 0.00000 0.00000 0.00290
|
|
2 2S -0.12621 0.00000 0.00000 0.00000 -0.53057
|
|
3 3S 2.94323 0.00000 0.00000 0.00000 0.76248
|
|
4 4PX 0.00000 0.00000 -0.69156 -0.71006 0.00000
|
|
5 4PY 0.00000 -0.16052 0.00000 0.00000 0.00000
|
|
6 4PZ -0.03581 0.00000 0.00000 0.00000 0.44964
|
|
7 5PX 0.00000 0.00000 0.79033 0.91869 0.00000
|
|
8 5PY 0.00000 2.31136 0.00000 0.00000 0.00000
|
|
9 5PZ -1.89408 0.00000 0.00000 0.00000 -0.55047
|
|
10 6D 0 -0.03701 0.00000 0.00000 0.00000 -0.19760
|
|
11 6D+1 0.00000 0.00000 0.02186 0.06792 0.00000
|
|
12 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00935 0.00000 0.00000 0.00000 -0.03786
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.09670 0.00000 0.00000 0.00000 0.00290
|
|
16 2S 0.12621 0.00000 0.00000 0.00000 -0.53057
|
|
17 3S -2.94323 0.00000 0.00000 0.00000 0.76248
|
|
18 4PX 0.00000 0.00000 -0.69156 0.71006 0.00000
|
|
19 4PY 0.00000 0.16052 0.00000 0.00000 0.00000
|
|
20 4PZ -0.03581 0.00000 0.00000 0.00000 -0.44964
|
|
21 5PX 0.00000 0.00000 0.79033 -0.91869 0.00000
|
|
22 5PY 0.00000 -2.31136 0.00000 0.00000 0.00000
|
|
23 5PZ -1.89408 0.00000 0.00000 0.00000 0.55047
|
|
24 6D 0 0.03701 0.00000 0.00000 0.00000 -0.19760
|
|
25 6D+1 0.00000 0.00000 -0.02186 0.06792 0.00000
|
|
26 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00935 0.00000 0.00000 0.00000 -0.03786
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.06716 -0.02959 0.00000 0.00000 0.00326
|
|
30 2S -0.05402 0.11673 0.00000 0.00000 0.03234
|
|
31 3S -1.73607 -0.16685 0.00000 0.00000 -0.35119
|
|
32 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
|
|
33 4PY 0.14094 -0.10001 0.00000 0.00000 -0.12819
|
|
34 4PZ -0.06266 -0.29871 0.00000 0.00000 -0.09016
|
|
35 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
|
|
36 5PY 0.96660 0.51717 0.00000 0.00000 0.12924
|
|
37 5PZ 0.09435 -1.44811 0.00000 0.00000 0.12834
|
|
38 6D 0 -0.01336 -0.01545 0.00000 0.00000 0.02881
|
|
39 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
|
|
40 6D-1 0.00660 0.03085 0.00000 0.00000 0.03628
|
|
41 6D+2 0.02732 0.02854 0.00000 0.00000 0.07857
|
|
42 6D-2 0.00000 0.00000 0.03342 0.04406 0.00000
|
|
43 4 N 1S 0.06716 0.02959 0.00000 0.00000 0.00326
|
|
44 2S -0.05402 -0.11673 0.00000 0.00000 0.03234
|
|
45 3S -1.73607 0.16685 0.00000 0.00000 -0.35119
|
|
46 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
|
|
47 4PY -0.14094 -0.10001 0.00000 0.00000 0.12819
|
|
48 4PZ -0.06266 0.29871 0.00000 0.00000 -0.09016
|
|
49 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
|
|
50 5PY -0.96660 0.51717 0.00000 0.00000 -0.12924
|
|
51 5PZ 0.09435 1.44811 0.00000 0.00000 0.12834
|
|
52 6D 0 -0.01336 0.01545 0.00000 0.00000 0.02881
|
|
53 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
|
|
54 6D-1 -0.00660 0.03085 0.00000 0.00000 -0.03628
|
|
55 6D+2 0.02732 -0.02854 0.00000 0.00000 0.07857
|
|
56 6D-2 0.00000 0.00000 -0.03342 -0.04406 0.00000
|
|
57 5 N 1S -0.06716 0.02959 0.00000 0.00000 0.00326
|
|
58 2S 0.05402 -0.11673 0.00000 0.00000 0.03234
|
|
59 3S 1.73607 0.16685 0.00000 0.00000 -0.35119
|
|
60 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
|
|
61 4PY -0.14094 0.10001 0.00000 0.00000 -0.12819
|
|
62 4PZ -0.06266 -0.29871 0.00000 0.00000 0.09016
|
|
63 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
|
|
64 5PY -0.96660 -0.51717 0.00000 0.00000 0.12924
|
|
65 5PZ 0.09435 -1.44811 0.00000 0.00000 -0.12834
|
|
66 6D 0 0.01336 0.01545 0.00000 0.00000 0.02881
|
|
67 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
|
|
68 6D-1 0.00660 0.03085 0.00000 0.00000 -0.03628
|
|
69 6D+2 -0.02732 -0.02854 0.00000 0.00000 0.07857
|
|
70 6D-2 0.00000 0.00000 0.03342 -0.04406 0.00000
|
|
71 6 N 1S -0.06716 -0.02959 0.00000 0.00000 0.00326
|
|
72 2S 0.05402 0.11673 0.00000 0.00000 0.03234
|
|
73 3S 1.73607 -0.16685 0.00000 0.00000 -0.35119
|
|
74 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
|
|
75 4PY 0.14094 0.10001 0.00000 0.00000 0.12819
|
|
76 4PZ -0.06266 0.29871 0.00000 0.00000 0.09016
|
|
77 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
|
|
78 5PY 0.96660 -0.51717 0.00000 0.00000 -0.12924
|
|
79 5PZ 0.09435 1.44811 0.00000 0.00000 -0.12834
|
|
80 6D 0 0.01336 -0.01545 0.00000 0.00000 0.02881
|
|
81 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
|
|
82 6D-1 -0.00660 0.03085 0.00000 0.00000 0.03628
|
|
83 6D+2 -0.02732 0.02854 0.00000 0.00000 0.07857
|
|
84 6D-2 0.00000 0.00000 -0.03342 0.04406 0.00000
|
|
85 7 H 1S -0.27033 0.00000 0.00000 0.00000 -0.37196
|
|
86 2S 0.60149 0.00000 0.00000 0.00000 0.37415
|
|
87 3PX 0.00000 0.00000 -0.03089 -0.01252 0.00000
|
|
88 3PY 0.00000 -0.02309 0.00000 0.00000 0.00000
|
|
89 3PZ -0.02365 0.00000 0.00000 0.00000 -0.12290
|
|
90 8 H 1S 0.27033 0.00000 0.00000 0.00000 -0.37196
|
|
91 2S -0.60149 0.00000 0.00000 0.00000 0.37415
|
|
92 3PX 0.00000 0.00000 -0.03089 0.01252 0.00000
|
|
93 3PY 0.00000 0.02309 0.00000 0.00000 0.00000
|
|
94 3PZ -0.02365 0.00000 0.00000 0.00000 0.12290
|
|
36 37 38 39 40
|
|
(B2U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
|
|
Eigenvalues -- 0.69270 0.72478 0.83202 0.87211 0.89848
|
|
1 1 C 1S 0.00000 0.05576 -0.00097 0.00000 0.00000
|
|
2 2S 0.00000 -0.54767 -0.14563 0.00000 0.00000
|
|
3 3S 0.00000 0.62480 -0.39393 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.68431 0.00000 0.00000 0.17972 -0.51438
|
|
6 4PZ 0.00000 0.20885 0.61190 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.53755 0.00000 0.00000 0.44508 -0.13888
|
|
9 5PZ 0.00000 -0.57279 -0.89197 0.00000 0.00000
|
|
10 6D 0 0.00000 0.16792 -0.23198 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.14503 0.00000 0.00000 -0.21358 -0.23806
|
|
13 6D+2 0.00000 -0.09553 -0.05813 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.05576 0.00097 0.00000 0.00000
|
|
16 2S 0.00000 -0.54767 0.14563 0.00000 0.00000
|
|
17 3S 0.00000 0.62480 0.39393 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.68431 0.00000 0.00000 0.17972 0.51438
|
|
20 4PZ 0.00000 -0.20885 0.61190 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.53755 0.00000 0.00000 0.44508 0.13888
|
|
23 5PZ 0.00000 0.57279 -0.89197 0.00000 0.00000
|
|
24 6D 0 0.00000 0.16792 0.23198 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.14503 0.00000 0.00000 0.21358 -0.23806
|
|
27 6D+2 0.00000 -0.09553 0.05813 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.02429 -0.00921 -0.04738 0.02047 0.00782
|
|
30 2S -0.02139 -0.02694 0.14587 -0.21515 0.05376
|
|
31 3S 0.08242 -0.15391 0.39667 -0.35847 -0.73658
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.10841 -0.06849 -0.03602 -0.30334 -0.31684
|
|
34 4PZ -0.10986 0.14531 -0.07408 0.11894 0.17728
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.08389 0.13771 -0.24792 0.56968 0.13911
|
|
37 5PZ -0.04589 0.06725 -0.49895 -0.37180 0.82082
|
|
38 6D 0 0.01044 -0.01269 0.00894 -0.05845 0.00106
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.09599 0.07469 0.00556 0.03905 0.03470
|
|
41 6D+2 -0.05200 0.03488 0.04750 -0.00688 0.04093
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.02429 -0.00921 -0.04738 -0.02047 -0.00782
|
|
44 2S 0.02139 -0.02694 0.14587 0.21515 -0.05376
|
|
45 3S -0.08242 -0.15391 0.39667 0.35847 0.73658
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.10841 0.06849 0.03602 -0.30334 -0.31684
|
|
48 4PZ 0.10986 0.14531 -0.07408 -0.11894 -0.17728
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.08389 -0.13771 0.24792 0.56968 0.13911
|
|
51 5PZ 0.04589 0.06725 -0.49895 0.37180 -0.82082
|
|
52 6D 0 -0.01044 -0.01269 0.00894 0.05845 -0.00106
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.09599 -0.07469 -0.00556 0.03905 0.03470
|
|
55 6D+2 0.05200 0.03488 0.04750 0.00688 -0.04093
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.02429 -0.00921 0.04738 0.02047 -0.00782
|
|
58 2S -0.02139 -0.02694 -0.14587 -0.21515 -0.05376
|
|
59 3S 0.08242 -0.15391 -0.39667 -0.35847 0.73658
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.10841 -0.06849 0.03602 -0.30334 0.31684
|
|
62 4PZ 0.10986 -0.14531 -0.07408 -0.11894 0.17728
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.08389 0.13771 0.24792 0.56968 -0.13911
|
|
65 5PZ 0.04589 -0.06725 -0.49895 0.37180 0.82082
|
|
66 6D 0 0.01044 -0.01269 -0.00894 -0.05845 -0.00106
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.09599 -0.07469 0.00556 -0.03905 0.03470
|
|
69 6D+2 -0.05200 0.03488 -0.04750 -0.00688 -0.04093
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.02429 -0.00921 0.04738 -0.02047 0.00782
|
|
72 2S 0.02139 -0.02694 -0.14587 0.21515 0.05376
|
|
73 3S -0.08242 -0.15391 -0.39667 0.35847 -0.73658
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY 0.10841 0.06849 -0.03602 -0.30334 0.31684
|
|
76 4PZ -0.10986 -0.14531 -0.07408 0.11894 -0.17728
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.08389 -0.13771 -0.24792 0.56968 -0.13911
|
|
79 5PZ -0.04589 -0.06725 -0.49895 -0.37180 -0.82082
|
|
80 6D 0 -0.01044 -0.01269 -0.00894 0.05845 0.00106
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.09599 0.07469 -0.00556 -0.03905 0.03470
|
|
83 6D+2 0.05200 0.03488 -0.04750 0.00688 0.04093
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.54557 -0.23272 0.00000 0.00000
|
|
86 2S 0.00000 -0.37068 1.03656 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.06170 0.00000 0.00000 -0.05363 -0.07461
|
|
89 3PZ 0.00000 0.11093 -0.18672 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.54557 0.23272 0.00000 0.00000
|
|
91 2S 0.00000 -0.37068 -1.03656 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.06170 0.00000 0.00000 -0.05363 0.07461
|
|
94 3PZ 0.00000 -0.11093 -0.18672 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B1U)--V (AG)--V (AG)--V (B1U)--V (B1G)--V
|
|
Eigenvalues -- 0.91353 0.91401 0.96359 0.97374 0.97798
|
|
1 1 C 1S 0.02603 -0.02683 -0.01685 -0.01595 0.00000
|
|
2 2S -0.89406 -0.50330 -0.71408 -0.70314 0.00000
|
|
3 3S 2.38370 -0.18939 2.34125 0.76109 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.03461 -0.08321 -0.46066 -0.24377 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.02437 0.83347 1.23299 2.18912 0.00000
|
|
10 6D 0 0.09225 0.07511 0.13013 -0.15727 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 -0.07093 0.20943 -0.00989 0.06883 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
|
|
15 2 C 1S -0.02603 -0.02683 -0.01685 0.01595 0.00000
|
|
16 2S 0.89406 -0.50330 -0.71408 0.70314 0.00000
|
|
17 3S -2.38370 -0.18939 2.34125 -0.76109 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.03461 0.08321 0.46066 -0.24377 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ -0.02437 -0.83347 -1.23299 2.18912 0.00000
|
|
24 6D 0 -0.09225 0.07511 0.13013 0.15727 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.07093 0.20943 -0.00989 -0.06883 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.14403
|
|
29 3 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
|
|
30 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
|
|
31 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
|
|
33 4PY -0.33697 0.40290 -0.19237 0.21279 0.00000
|
|
34 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
|
|
36 5PY 0.53430 -0.68336 0.22353 -0.63493 0.00000
|
|
37 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
|
|
38 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
|
|
40 6D-1 0.01187 -0.01594 0.03351 0.01678 0.00000
|
|
41 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
43 4 N 1S -0.00407 -0.01705 0.01033 -0.02434 0.00000
|
|
44 2S 0.11402 -0.00691 -0.06968 -0.04818 0.00000
|
|
45 3S -0.92887 0.55981 -0.10163 1.37367 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
|
|
47 4PY 0.33697 -0.40290 0.19237 -0.21279 0.00000
|
|
48 4PZ -0.18794 -0.00390 -0.11858 0.17983 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
|
|
50 5PY -0.53430 0.68336 -0.22353 0.63493 0.00000
|
|
51 5PZ 0.27358 0.14562 -0.08978 -1.06075 0.00000
|
|
52 6D 0 -0.04141 0.00725 0.00970 0.04669 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
|
|
54 6D-1 -0.01187 0.01594 -0.03351 -0.01678 0.00000
|
|
55 6D+2 0.06101 -0.01095 0.00112 0.01887 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
57 5 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
|
|
58 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
|
|
59 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.48489
|
|
61 4PY 0.33697 0.40290 -0.19237 -0.21279 0.00000
|
|
62 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.49556
|
|
64 5PY -0.53430 -0.68336 0.22353 0.63493 0.00000
|
|
65 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
|
|
66 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
|
|
68 6D-1 0.01187 0.01594 -0.03351 0.01678 0.00000
|
|
69 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
71 6 N 1S 0.00407 -0.01705 0.01033 0.02434 0.00000
|
|
72 2S -0.11402 -0.00691 -0.06968 0.04818 0.00000
|
|
73 3S 0.92887 0.55981 -0.10163 -1.37367 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.48489
|
|
75 4PY -0.33697 -0.40290 0.19237 0.21279 0.00000
|
|
76 4PZ -0.18794 0.00390 0.11858 0.17983 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.49556
|
|
78 5PY 0.53430 0.68336 -0.22353 -0.63493 0.00000
|
|
79 5PZ 0.27358 -0.14562 0.08978 -1.06075 0.00000
|
|
80 6D 0 0.04141 0.00725 0.00970 -0.04669 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.04404
|
|
82 6D-1 -0.01187 -0.01594 0.03351 -0.01678 0.00000
|
|
83 6D+2 -0.06101 -0.01095 0.00112 -0.01887 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.03501
|
|
85 7 H 1S -0.09444 -0.10515 -0.21807 -0.31419 0.00000
|
|
86 2S -0.74621 -0.54712 -1.42283 -1.22630 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 0.11238 0.05472 0.19232 0.06767 0.00000
|
|
90 8 H 1S 0.09444 -0.10515 -0.21807 0.31419 0.00000
|
|
91 2S 0.74621 -0.54712 -1.42283 1.22630 0.00000
|
|
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 0.11238 -0.05472 -0.19232 0.06767 0.00000
|
|
46 47 48 49 50
|
|
(B3G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 1.02637 1.03564 1.06904 1.09392 1.09639
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01434 0.00557
|
|
2 2S 0.00000 0.00000 0.00000 -0.31272 -0.31453
|
|
3 3S 0.00000 0.00000 0.00000 1.62257 2.66785
|
|
4 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
|
|
5 4PY 0.52536 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.09860 0.14535
|
|
7 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
|
|
8 5PY -0.72031 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.49859 -2.44539
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.34388 -0.06457
|
|
11 6D+1 0.00000 -0.10940 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.12193 -0.19552
|
|
14 6D-2 0.00000 0.00000 -0.08503 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.01434 -0.00557
|
|
16 2S 0.00000 0.00000 0.00000 -0.31272 0.31453
|
|
17 3S 0.00000 0.00000 0.00000 1.62257 -2.66785
|
|
18 4PX 0.00000 0.15780 0.00000 0.00000 0.00000
|
|
19 4PY -0.52536 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.09860 0.14535
|
|
21 5PX 0.00000 -0.51136 0.00000 0.00000 0.00000
|
|
22 5PY 0.72031 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -0.49859 -2.44539
|
|
24 6D 0 0.00000 0.00000 0.00000 -0.34388 0.06457
|
|
25 6D+1 0.00000 0.10940 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.14139 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 -0.12193 0.19552
|
|
28 6D-2 0.00000 0.00000 0.08503 0.00000 0.00000
|
|
29 3 N 1S 0.03647 0.00000 0.00000 -0.01168 0.02003
|
|
30 2S -0.07521 0.00000 0.00000 0.24833 -0.00851
|
|
31 3S -0.55005 0.00000 0.00000 -0.82417 -0.79266
|
|
32 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
|
|
33 4PY -0.20800 0.00000 0.00000 0.00446 -0.12080
|
|
34 4PZ -0.19941 0.00000 0.00000 0.30339 0.36784
|
|
35 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
|
|
36 5PY 0.90702 0.00000 0.00000 0.12388 1.02405
|
|
37 5PZ 0.72808 0.00000 0.00000 -0.81447 -0.85076
|
|
38 6D 0 -0.04480 0.00000 0.00000 -0.04720 0.06507
|
|
39 6D+1 0.00000 0.02475 -0.00040 0.00000 0.00000
|
|
40 6D-1 -0.01869 0.00000 0.00000 -0.04071 0.02063
|
|
41 6D+2 -0.04180 0.00000 0.00000 0.08116 0.05454
|
|
42 6D-2 0.00000 -0.00094 0.01953 0.00000 0.00000
|
|
43 4 N 1S -0.03647 0.00000 0.00000 -0.01168 0.02003
|
|
44 2S 0.07521 0.00000 0.00000 0.24833 -0.00851
|
|
45 3S 0.55005 0.00000 0.00000 -0.82417 -0.79266
|
|
46 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
|
|
47 4PY -0.20800 0.00000 0.00000 -0.00446 0.12080
|
|
48 4PZ 0.19941 0.00000 0.00000 0.30339 0.36784
|
|
49 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
|
|
50 5PY 0.90702 0.00000 0.00000 -0.12388 -1.02405
|
|
51 5PZ -0.72808 0.00000 0.00000 -0.81447 -0.85076
|
|
52 6D 0 0.04480 0.00000 0.00000 -0.04720 0.06507
|
|
53 6D+1 0.00000 0.02475 0.00040 0.00000 0.00000
|
|
54 6D-1 -0.01869 0.00000 0.00000 0.04071 -0.02063
|
|
55 6D+2 0.04180 0.00000 0.00000 0.08116 0.05454
|
|
56 6D-2 0.00000 0.00094 0.01953 0.00000 0.00000
|
|
57 5 N 1S -0.03647 0.00000 0.00000 -0.01168 -0.02003
|
|
58 2S 0.07521 0.00000 0.00000 0.24833 0.00851
|
|
59 3S 0.55005 0.00000 0.00000 -0.82417 0.79266
|
|
60 4PX 0.00000 -0.49248 0.50594 0.00000 0.00000
|
|
61 4PY 0.20800 0.00000 0.00000 0.00446 0.12080
|
|
62 4PZ -0.19941 0.00000 0.00000 -0.30339 0.36784
|
|
63 5PX 0.00000 0.54650 -0.82082 0.00000 0.00000
|
|
64 5PY -0.90702 0.00000 0.00000 0.12388 -1.02405
|
|
65 5PZ 0.72808 0.00000 0.00000 0.81447 -0.85076
|
|
66 6D 0 0.04480 0.00000 0.00000 -0.04720 -0.06507
|
|
67 6D+1 0.00000 -0.02475 -0.00040 0.00000 0.00000
|
|
68 6D-1 -0.01869 0.00000 0.00000 0.04071 0.02063
|
|
69 6D+2 0.04180 0.00000 0.00000 0.08116 -0.05454
|
|
70 6D-2 0.00000 -0.00094 -0.01953 0.00000 0.00000
|
|
71 6 N 1S 0.03647 0.00000 0.00000 -0.01168 -0.02003
|
|
72 2S -0.07521 0.00000 0.00000 0.24833 0.00851
|
|
73 3S -0.55005 0.00000 0.00000 -0.82417 0.79266
|
|
74 4PX 0.00000 -0.49248 -0.50594 0.00000 0.00000
|
|
75 4PY 0.20800 0.00000 0.00000 -0.00446 -0.12080
|
|
76 4PZ 0.19941 0.00000 0.00000 -0.30339 0.36784
|
|
77 5PX 0.00000 0.54650 0.82082 0.00000 0.00000
|
|
78 5PY -0.90702 0.00000 0.00000 -0.12388 1.02405
|
|
79 5PZ -0.72808 0.00000 0.00000 0.81447 -0.85076
|
|
80 6D 0 -0.04480 0.00000 0.00000 -0.04720 -0.06507
|
|
81 6D+1 0.00000 -0.02475 0.00040 0.00000 0.00000
|
|
82 6D-1 -0.01869 0.00000 0.00000 -0.04071 -0.02063
|
|
83 6D+2 -0.04180 0.00000 0.00000 0.08116 -0.05454
|
|
84 6D-2 0.00000 0.00094 -0.01953 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -0.00644 0.59439
|
|
86 2S 0.00000 0.00000 0.00000 -0.40414 0.66419
|
|
87 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
|
|
88 3PY 0.02195 0.00000 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.01649 0.08392
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -0.00644 -0.59439
|
|
91 2S 0.00000 0.00000 0.00000 -0.40414 -0.66419
|
|
92 3PX 0.00000 -0.09442 0.00000 0.00000 0.00000
|
|
93 3PY -0.02195 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.01649 0.08392
|
|
51 52 53 54 55
|
|
(B2U)--V (B3U)--V (B2G)--V (B1G)--V (B2G)--V
|
|
Eigenvalues -- 1.13872 1.16099 1.17680 1.27904 1.29213
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.06420 0.03240 0.00000 -0.10355
|
|
5 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.33233 -0.61404 0.00000 0.54267
|
|
8 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
|
|
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 0.51503 0.03922 0.00000 -0.53105
|
|
12 6D-1 0.06968 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 0.54183 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.06420 -0.03240 0.00000 0.10355
|
|
19 4PY -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 -0.33233 0.61404 0.00000 -0.54267
|
|
22 5PY 0.84892 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 -0.51503 0.03922 0.00000 -0.53105
|
|
26 6D-1 -0.06968 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.54183 0.00000
|
|
29 3 N 1S -0.00569 0.00000 0.00000 0.00000 0.00000
|
|
30 2S -0.13958 0.00000 0.00000 0.00000 0.00000
|
|
31 3S -0.51995 0.00000 0.00000 0.00000 0.00000
|
|
32 4PX 0.00000 -0.09768 -0.50299 -0.11147 0.00248
|
|
33 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
34 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.28753 1.02309 -0.01993 -0.35935
|
|
36 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.76082 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.09695 0.00000 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.04936 -0.00454 0.16778 -0.03487
|
|
40 6D-1 -0.07803 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-2 0.00000 0.11549 0.02251 -0.10063 -0.07140
|
|
43 4 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
44 2S 0.13958 0.00000 0.00000 0.00000 0.00000
|
|
45 3S 0.51995 0.00000 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 -0.09768 -0.50299 0.11147 0.00248
|
|
47 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
48 4PZ -0.34598 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.28753 1.02309 0.01993 -0.35935
|
|
50 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
51 5PZ 0.76082 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.09695 0.00000 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.04936 -0.00454 -0.16778 -0.03487
|
|
54 6D-1 -0.07803 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.08406 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 -0.11549 -0.02251 -0.10063 0.07140
|
|
57 5 N 1S -0.00569 0.00000 0.00000 0.00000 0.00000
|
|
58 2S -0.13958 0.00000 0.00000 0.00000 0.00000
|
|
59 3S -0.51995 0.00000 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 -0.09768 0.50299 -0.11147 -0.00248
|
|
61 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ -0.34598 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.28753 -1.02309 -0.01993 0.35935
|
|
64 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.76082 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.09695 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 -0.04936 -0.00454 -0.16778 -0.03487
|
|
68 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.08406 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.11549 -0.02251 -0.10063 0.07140
|
|
71 6 N 1S 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
72 2S 0.13958 0.00000 0.00000 0.00000 0.00000
|
|
73 3S 0.51995 0.00000 0.00000 0.00000 0.00000
|
|
74 4PX 0.00000 -0.09768 0.50299 0.11147 -0.00248
|
|
75 4PY 0.22241 0.00000 0.00000 0.00000 0.00000
|
|
76 4PZ 0.34598 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.28753 -1.02309 0.01993 0.35935
|
|
78 5PY -0.23398 0.00000 0.00000 0.00000 0.00000
|
|
79 5PZ -0.76082 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.09695 0.00000 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 -0.04936 -0.00454 0.16778 -0.03487
|
|
82 6D-1 0.07803 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.08406 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 -0.11549 0.02251 -0.10063 -0.07140
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.21241 -0.11237 0.00000 -0.29366
|
|
88 3PY -0.04851 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 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.21241 0.11237 0.00000 0.29366
|
|
93 3PY -0.04851 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B3G)--V (B1U)--V (AU)--V (B2U)--V (AG)--V
|
|
Eigenvalues -- 1.35012 1.38233 1.47488 1.54369 1.57601
|
|
1 1 C 1S 0.00000 0.01712 0.00000 0.00000 -0.00521
|
|
2 2S 0.00000 0.46649 0.00000 0.00000 -0.03085
|
|
3 3S 0.00000 1.97973 0.00000 0.00000 -0.89966
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.23978 0.00000 0.00000 0.01518 0.00000
|
|
6 4PZ 0.00000 -0.24390 0.00000 0.00000 0.05511
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -2.58701 0.00000 0.00000 -1.81827 0.00000
|
|
9 5PZ 0.00000 1.87038 0.00000 0.00000 1.92646
|
|
10 6D 0 0.00000 -0.14153 0.00000 0.00000 0.31595
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.11564 0.00000 0.00000 0.30835 0.00000
|
|
13 6D+2 0.00000 -0.25514 0.00000 0.00000 0.02818
|
|
14 6D-2 0.00000 0.00000 0.67020 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.01712 0.00000 0.00000 -0.00521
|
|
16 2S 0.00000 -0.46649 0.00000 0.00000 -0.03085
|
|
17 3S 0.00000 -1.97973 0.00000 0.00000 -0.89966
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.23978 0.00000 0.00000 0.01518 0.00000
|
|
20 4PZ 0.00000 -0.24390 0.00000 0.00000 -0.05511
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 2.58701 0.00000 0.00000 -1.81827 0.00000
|
|
23 5PZ 0.00000 1.87038 0.00000 0.00000 -1.92646
|
|
24 6D 0 0.00000 0.14153 0.00000 0.00000 0.31595
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.11564 0.00000 0.00000 -0.30835 0.00000
|
|
27 6D+2 0.00000 0.25514 0.00000 0.00000 0.02818
|
|
28 6D-2 0.00000 0.00000 -0.67020 0.00000 0.00000
|
|
29 3 N 1S -0.00111 -0.00427 0.00000 -0.00969 -0.02874
|
|
30 2S 0.31289 0.03016 0.00000 -0.84376 -0.64788
|
|
31 3S -1.36783 1.13464 0.00000 2.17612 1.46861
|
|
32 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
|
|
33 4PY 0.03965 -0.21619 0.00000 0.03378 0.01327
|
|
34 4PZ -0.42822 0.09601 0.00000 -0.17144 0.23403
|
|
35 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
|
|
36 5PY -0.91737 1.05575 0.00000 -0.50358 -0.62698
|
|
37 5PZ 3.17150 -1.94799 0.00000 0.66288 -0.44653
|
|
38 6D 0 -0.11090 0.05504 0.00000 -0.06163 -0.12234
|
|
39 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
|
|
40 6D-1 0.02594 -0.00825 0.00000 0.03386 0.04557
|
|
41 6D+2 -0.00716 -0.05350 0.00000 0.09521 0.00523
|
|
42 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
|
|
43 4 N 1S 0.00111 -0.00427 0.00000 0.00969 -0.02874
|
|
44 2S -0.31289 0.03016 0.00000 0.84376 -0.64788
|
|
45 3S 1.36783 1.13464 0.00000 -2.17612 1.46861
|
|
46 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
|
|
47 4PY 0.03965 0.21619 0.00000 0.03378 -0.01327
|
|
48 4PZ 0.42822 0.09601 0.00000 0.17144 0.23403
|
|
49 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
|
|
50 5PY -0.91737 -1.05575 0.00000 -0.50358 0.62698
|
|
51 5PZ -3.17150 -1.94799 0.00000 -0.66288 -0.44653
|
|
52 6D 0 0.11090 0.05504 0.00000 0.06163 -0.12234
|
|
53 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
|
|
54 6D-1 0.02594 0.00825 0.00000 0.03386 -0.04557
|
|
55 6D+2 0.00716 -0.05350 0.00000 -0.09521 0.00523
|
|
56 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
|
|
57 5 N 1S 0.00111 0.00427 0.00000 -0.00969 -0.02874
|
|
58 2S -0.31289 -0.03016 0.00000 -0.84376 -0.64788
|
|
59 3S 1.36783 -1.13464 0.00000 2.17612 1.46861
|
|
60 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
|
|
61 4PY -0.03965 0.21619 0.00000 0.03378 0.01327
|
|
62 4PZ -0.42822 0.09601 0.00000 0.17144 -0.23403
|
|
63 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
|
|
64 5PY 0.91737 -1.05575 0.00000 -0.50358 -0.62698
|
|
65 5PZ 3.17150 -1.94799 0.00000 -0.66288 0.44653
|
|
66 6D 0 0.11090 -0.05504 0.00000 -0.06163 -0.12234
|
|
67 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
|
|
68 6D-1 0.02594 -0.00825 0.00000 -0.03386 -0.04557
|
|
69 6D+2 0.00716 0.05350 0.00000 0.09521 0.00523
|
|
70 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
|
|
71 6 N 1S -0.00111 0.00427 0.00000 0.00969 -0.02874
|
|
72 2S 0.31289 -0.03016 0.00000 0.84376 -0.64788
|
|
73 3S -1.36783 -1.13464 0.00000 -2.17612 1.46861
|
|
74 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
|
|
75 4PY -0.03965 -0.21619 0.00000 0.03378 -0.01327
|
|
76 4PZ 0.42822 0.09601 0.00000 -0.17144 -0.23403
|
|
77 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
|
|
78 5PY 0.91737 1.05575 0.00000 -0.50358 0.62698
|
|
79 5PZ -3.17150 -1.94799 0.00000 0.66288 0.44653
|
|
80 6D 0 -0.11090 -0.05504 0.00000 0.06163 -0.12234
|
|
81 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
|
|
82 6D-1 0.02594 0.00825 0.00000 -0.03386 0.04557
|
|
83 6D+2 -0.00716 0.05350 0.00000 -0.09521 0.00523
|
|
84 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.69141 0.00000 0.00000 -0.74153
|
|
86 2S 0.00000 -0.85897 0.00000 0.00000 -0.53665
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.13836 0.00000 0.00000 -0.12119 0.00000
|
|
89 3PZ 0.00000 -0.04524 0.00000 0.00000 -0.12366
|
|
90 8 H 1S 0.00000 0.69141 0.00000 0.00000 -0.74153
|
|
91 2S 0.00000 0.85897 0.00000 0.00000 -0.53665
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.13836 0.00000 0.00000 -0.12119 0.00000
|
|
94 3PZ 0.00000 -0.04524 0.00000 0.00000 0.12366
|
|
61 62 63 64 65
|
|
(AG)--V (B3G)--V (B3U)--V (B2U)--V (B1G)--V
|
|
Eigenvalues -- 1.62225 1.66383 1.69047 1.72519 1.78833
|
|
1 1 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.33077 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.60913 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
|
|
5 4PY 0.00000 -0.14823 0.00000 0.17146 0.00000
|
|
6 4PZ 0.01189 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
|
|
8 5PY 0.00000 -0.86275 0.00000 1.09600 0.00000
|
|
9 5PZ -0.23400 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.15208 0.00000 0.00000
|
|
12 6D-1 0.00000 0.25716 0.00000 -0.36586 0.00000
|
|
13 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
|
|
15 2 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
|
|
16 2S -0.33077 0.00000 0.00000 0.00000 0.00000
|
|
17 3S 2.60913 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
|
|
19 4PY 0.00000 0.14823 0.00000 0.17146 0.00000
|
|
20 4PZ -0.01189 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
|
|
22 5PY 0.00000 0.86275 0.00000 1.09600 0.00000
|
|
23 5PZ 0.23400 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.15208 0.00000 0.00000
|
|
26 6D-1 0.00000 0.25716 0.00000 0.36586 0.00000
|
|
27 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
|
|
29 3 N 1S 0.01956 -0.02550 0.00000 0.01939 0.00000
|
|
30 2S 0.47723 -0.84662 0.00000 0.06417 0.00000
|
|
31 3S -1.52127 2.33134 0.00000 -0.84245 0.00000
|
|
32 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
|
|
33 4PY 0.07554 0.01198 0.00000 0.20444 0.00000
|
|
34 4PZ 0.06388 -0.17411 0.00000 -0.14470 0.00000
|
|
35 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
|
|
36 5PY 0.52830 -0.65407 0.00000 0.08729 0.00000
|
|
37 5PZ -0.34859 -0.11208 0.00000 -0.06002 0.00000
|
|
38 6D 0 0.11893 0.00894 0.00000 0.01661 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.36723 0.00000 0.33071
|
|
40 6D-1 0.09541 -0.02117 0.00000 -0.09220 0.00000
|
|
41 6D+2 -0.18625 0.12426 0.00000 0.02209 0.00000
|
|
42 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
|
|
43 4 N 1S 0.01956 0.02550 0.00000 -0.01939 0.00000
|
|
44 2S 0.47723 0.84662 0.00000 -0.06417 0.00000
|
|
45 3S -1.52127 -2.33134 0.00000 0.84245 0.00000
|
|
46 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
|
|
47 4PY -0.07554 0.01198 0.00000 0.20444 0.00000
|
|
48 4PZ 0.06388 0.17411 0.00000 0.14470 0.00000
|
|
49 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
|
|
50 5PY -0.52830 -0.65407 0.00000 0.08729 0.00000
|
|
51 5PZ -0.34859 0.11208 0.00000 0.06002 0.00000
|
|
52 6D 0 0.11893 -0.00894 0.00000 -0.01661 0.00000
|
|
53 6D+1 0.00000 0.00000 -0.36723 0.00000 -0.33071
|
|
54 6D-1 -0.09541 -0.02117 0.00000 -0.09220 0.00000
|
|
55 6D+2 -0.18625 -0.12426 0.00000 -0.02209 0.00000
|
|
56 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
|
|
57 5 N 1S 0.01956 0.02550 0.00000 0.01939 0.00000
|
|
58 2S 0.47723 0.84662 0.00000 0.06417 0.00000
|
|
59 3S -1.52127 -2.33134 0.00000 -0.84245 0.00000
|
|
60 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
|
|
61 4PY 0.07554 -0.01198 0.00000 0.20444 0.00000
|
|
62 4PZ -0.06388 -0.17411 0.00000 0.14470 0.00000
|
|
63 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
|
|
64 5PY 0.52830 0.65407 0.00000 0.08729 0.00000
|
|
65 5PZ 0.34859 -0.11208 0.00000 0.06002 0.00000
|
|
66 6D 0 0.11893 -0.00894 0.00000 0.01661 0.00000
|
|
67 6D+1 0.00000 0.00000 0.36723 0.00000 -0.33071
|
|
68 6D-1 -0.09541 -0.02117 0.00000 0.09220 0.00000
|
|
69 6D+2 -0.18625 -0.12426 0.00000 0.02209 0.00000
|
|
70 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
|
|
71 6 N 1S 0.01956 -0.02550 0.00000 -0.01939 0.00000
|
|
72 2S 0.47723 -0.84662 0.00000 -0.06417 0.00000
|
|
73 3S -1.52127 2.33134 0.00000 0.84245 0.00000
|
|
74 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
|
|
75 4PY -0.07554 -0.01198 0.00000 0.20444 0.00000
|
|
76 4PZ -0.06388 0.17411 0.00000 -0.14470 0.00000
|
|
77 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
|
|
78 5PY -0.52830 0.65407 0.00000 0.08729 0.00000
|
|
79 5PZ 0.34859 0.11208 0.00000 -0.06002 0.00000
|
|
80 6D 0 0.11893 0.00894 0.00000 -0.01661 0.00000
|
|
81 6D+1 0.00000 0.00000 0.36723 0.00000 0.33071
|
|
82 6D-1 0.09541 -0.02117 0.00000 0.09220 0.00000
|
|
83 6D+2 -0.18625 0.12426 0.00000 -0.02209 0.00000
|
|
84 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
|
|
85 7 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
|
|
86 2S -0.11077 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
|
|
88 3PY 0.00000 -0.33390 0.00000 -0.60372 0.00000
|
|
89 3PZ -0.04469 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.11077 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
|
|
93 3PY 0.00000 0.33390 0.00000 -0.60372 0.00000
|
|
94 3PZ 0.04469 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 1.79688 1.86355 1.89485 1.89884 1.97973
|
|
1 1 C 1S 0.00000 0.00000 0.03485 -0.05659 0.00000
|
|
2 2S 0.00000 0.00000 0.17890 -0.60571 0.00000
|
|
3 3S 0.00000 0.00000 -0.25266 3.32296 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.16154
|
|
5 4PY -0.29037 0.21727 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.07140 -0.06939 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.34951
|
|
8 5PY -1.09590 0.15875 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.20031 -2.03309 0.00000
|
|
10 6D 0 0.00000 0.00000 0.01222 0.46934 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
|
|
12 6D-1 0.43932 -0.32319 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.61793 -0.42261 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.03485 0.05659 0.00000
|
|
16 2S 0.00000 0.00000 0.17890 0.60571 0.00000
|
|
17 3S 0.00000 0.00000 -0.25266 -3.32296 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.16154
|
|
19 4PY 0.29037 0.21727 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.07140 -0.06939 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.34951
|
|
22 5PY 1.09590 0.15875 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 -0.20031 -2.03309 0.00000
|
|
24 6D 0 0.00000 0.00000 0.01222 -0.46934 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
|
|
26 6D-1 0.43932 0.32319 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.61793 0.42261 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.03593 0.00483 -0.00974 0.03789 0.00000
|
|
30 2S -0.29318 -0.15069 0.43987 0.63004 0.00000
|
|
31 3S 2.00025 -0.05672 -0.09968 -3.15056 0.00000
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
|
|
33 4PY -0.31240 0.33247 -0.20282 0.14319 0.00000
|
|
34 4PZ 0.06565 -0.06593 0.12187 0.08538 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
|
|
36 5PY -0.06786 -0.12529 0.07721 0.72366 0.00000
|
|
37 5PZ -0.45888 -0.03051 -0.05668 0.49839 0.00000
|
|
38 6D 0 0.02579 -0.11170 -0.09430 0.02127 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
40 6D-1 -0.00422 0.27096 0.19572 0.08611 0.00000
|
|
41 6D+2 0.03362 -0.21565 -0.11566 -0.09548 0.00000
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
|
|
43 4 N 1S 0.03593 -0.00483 -0.00974 0.03789 0.00000
|
|
44 2S 0.29318 0.15069 0.43987 0.63004 0.00000
|
|
45 3S -2.00025 0.05672 -0.09968 -3.15056 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
|
|
47 4PY -0.31240 0.33247 0.20282 -0.14319 0.00000
|
|
48 4PZ -0.06565 0.06593 0.12187 0.08538 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
|
|
50 5PY -0.06786 -0.12529 -0.07721 -0.72366 0.00000
|
|
51 5PZ 0.45888 0.03051 -0.05668 0.49839 0.00000
|
|
52 6D 0 -0.02579 0.11170 -0.09430 0.02127 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
54 6D-1 -0.00422 0.27096 -0.19572 -0.08611 0.00000
|
|
55 6D+2 -0.03362 0.21565 -0.11566 -0.09548 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
|
|
57 5 N 1S 0.03593 0.00483 -0.00974 -0.03789 0.00000
|
|
58 2S 0.29318 -0.15069 0.43987 -0.63004 0.00000
|
|
59 3S -2.00025 -0.05672 -0.09968 3.15056 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
|
|
61 4PY 0.31240 0.33247 -0.20282 -0.14319 0.00000
|
|
62 4PZ 0.06565 0.06593 -0.12187 0.08538 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
|
|
64 5PY 0.06786 -0.12529 0.07721 -0.72366 0.00000
|
|
65 5PZ -0.45888 0.03051 0.05668 0.49839 0.00000
|
|
66 6D 0 -0.02579 -0.11170 -0.09430 -0.02127 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
68 6D-1 -0.00422 -0.27096 -0.19572 0.08611 0.00000
|
|
69 6D+2 -0.03362 -0.21565 -0.11566 0.09548 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
|
|
71 6 N 1S -0.03593 -0.00483 -0.00974 -0.03789 0.00000
|
|
72 2S -0.29318 0.15069 0.43987 -0.63004 0.00000
|
|
73 3S 2.00025 0.05672 -0.09968 3.15056 0.00000
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
|
|
75 4PY 0.31240 0.33247 0.20282 0.14319 0.00000
|
|
76 4PZ -0.06565 -0.06593 -0.12187 0.08538 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
|
|
78 5PY 0.06786 -0.12529 -0.07721 0.72366 0.00000
|
|
79 5PZ 0.45888 -0.03051 0.05668 0.49839 0.00000
|
|
80 6D 0 0.02579 0.11170 -0.09430 -0.02127 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
82 6D-1 -0.00422 -0.27096 0.19572 -0.08611 0.00000
|
|
83 6D+2 0.03362 0.21565 -0.11566 0.09548 0.00000
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
|
|
85 7 H 1S 0.00000 0.00000 -0.07876 -0.23369 0.00000
|
|
86 2S 0.00000 0.00000 0.03693 0.57610 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.77375
|
|
88 3PY 0.54266 0.15518 0.00000 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 -0.04595 -0.20193 0.00000
|
|
90 8 H 1S 0.00000 0.00000 -0.07876 0.23369 0.00000
|
|
91 2S 0.00000 0.00000 0.03693 -0.57610 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.77375
|
|
93 3PY -0.54266 0.15518 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.04595 -0.20193 0.00000
|
|
71 72 73 74 75
|
|
(B3U)--V (B1U)--V (B1U)--V (B2U)--V (B3U)--V
|
|
Eigenvalues -- 1.98312 2.02406 2.18253 2.31677 2.36442
|
|
1 1 C 1S 0.00000 0.03750 -0.05799 0.00000 0.00000
|
|
2 2S 0.00000 -0.02285 -0.26600 0.00000 0.00000
|
|
3 3S 0.00000 -2.69590 0.41970 0.00000 0.00000
|
|
4 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
|
|
5 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
|
|
6 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
|
|
7 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
|
|
8 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
|
|
9 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
|
|
10 6D 0 0.00000 0.32986 0.07534 0.00000 0.00000
|
|
11 6D+1 -0.32852 0.00000 0.00000 0.00000 0.58151
|
|
12 6D-1 0.00000 0.00000 0.00000 0.48879 0.00000
|
|
13 6D+2 0.00000 0.50009 -0.72130 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.03750 0.05799 0.00000 0.00000
|
|
16 2S 0.00000 0.02285 0.26600 0.00000 0.00000
|
|
17 3S 0.00000 2.69590 -0.41970 0.00000 0.00000
|
|
18 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
|
|
19 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
|
|
20 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
|
|
21 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
|
|
22 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
|
|
23 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.32986 -0.07534 0.00000 0.00000
|
|
25 6D+1 0.32852 0.00000 0.00000 0.00000 -0.58151
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.48879 0.00000
|
|
27 6D+2 0.00000 -0.50009 0.72130 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 -0.04417 -0.02128 0.00642 0.00000
|
|
30 2S 0.00000 -0.60417 -0.75760 -0.05745 0.00000
|
|
31 3S 0.00000 3.58709 1.81980 -0.53421 0.00000
|
|
32 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
33 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
|
|
34 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
|
|
35 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
36 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
|
|
37 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
|
|
38 6D 0 0.00000 -0.04885 0.03785 0.26057 0.00000
|
|
39 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
|
|
40 6D-1 0.00000 0.08222 -0.06514 0.15806 0.00000
|
|
41 6D+2 0.00000 0.02959 0.19993 -0.22862 0.00000
|
|
42 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
|
|
43 4 N 1S 0.00000 -0.04417 -0.02128 -0.00642 0.00000
|
|
44 2S 0.00000 -0.60417 -0.75760 0.05745 0.00000
|
|
45 3S 0.00000 3.58709 1.81980 0.53421 0.00000
|
|
46 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
47 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
|
|
48 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
|
|
49 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
50 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
|
|
51 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
|
|
52 6D 0 0.00000 -0.04885 0.03785 -0.26057 0.00000
|
|
53 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
|
|
54 6D-1 0.00000 -0.08222 0.06514 0.15806 0.00000
|
|
55 6D+2 0.00000 0.02959 0.19993 0.22862 0.00000
|
|
56 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
|
|
57 5 N 1S 0.00000 0.04417 0.02128 0.00642 0.00000
|
|
58 2S 0.00000 0.60417 0.75760 -0.05745 0.00000
|
|
59 3S 0.00000 -3.58709 -1.81980 -0.53421 0.00000
|
|
60 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
61 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
|
|
62 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
|
|
63 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
64 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
|
|
65 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
|
|
66 6D 0 0.00000 0.04885 -0.03785 0.26057 0.00000
|
|
67 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
|
|
68 6D-1 0.00000 0.08222 -0.06514 -0.15806 0.00000
|
|
69 6D+2 0.00000 -0.02959 -0.19993 -0.22862 0.00000
|
|
70 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
|
|
71 6 N 1S 0.00000 0.04417 0.02128 -0.00642 0.00000
|
|
72 2S 0.00000 0.60417 0.75760 0.05745 0.00000
|
|
73 3S 0.00000 -3.58709 -1.81980 0.53421 0.00000
|
|
74 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
|
|
75 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
|
|
76 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
|
|
77 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
|
|
78 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
|
|
79 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
|
|
80 6D 0 0.00000 0.04885 -0.03785 -0.26057 0.00000
|
|
81 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
|
|
82 6D-1 0.00000 -0.08222 0.06514 -0.15806 0.00000
|
|
83 6D+2 0.00000 -0.02959 -0.19993 0.22862 0.00000
|
|
84 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
|
|
85 7 H 1S 0.00000 -0.46852 -0.11801 0.00000 0.00000
|
|
86 2S 0.00000 -0.49626 -0.08552 0.00000 0.00000
|
|
87 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
|
|
88 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
|
|
89 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.46852 0.11801 0.00000 0.00000
|
|
91 2S 0.00000 0.49626 0.08552 0.00000 0.00000
|
|
92 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
|
|
93 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
|
|
94 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(AG)--V (B3G)--V (B1G)--V (AU)--V (B2G)--V
|
|
Eigenvalues -- 2.36552 2.41289 2.44666 2.51908 2.55265
|
|
1 1 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.46246 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.24584 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.18932
|
|
5 4PY 0.00000 0.02062 0.00000 0.00000 0.00000
|
|
6 4PZ 0.48627 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.19368
|
|
8 5PY 0.00000 1.31810 0.00000 0.00000 0.00000
|
|
9 5PZ 0.81310 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
|
|
12 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.69679 0.38946 0.00000
|
|
15 2 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
16 2S 0.46246 0.00000 0.00000 0.00000 0.00000
|
|
17 3S -0.24584 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.18932
|
|
19 4PY 0.00000 -0.02062 0.00000 0.00000 0.00000
|
|
20 4PZ -0.48627 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.19368
|
|
22 5PY 0.00000 -1.31810 0.00000 0.00000 0.00000
|
|
23 5PZ -0.81310 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
|
|
26 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.69679 -0.38946 0.00000
|
|
29 3 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
|
|
30 2S -0.46320 0.57081 0.00000 0.00000 0.00000
|
|
31 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
|
|
32 4PX 0.00000 0.00000 -0.09251 -0.00116 0.03726
|
|
33 4PY 0.06168 -0.31467 0.00000 0.00000 0.00000
|
|
34 4PZ 0.13010 -0.00815 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.16311 -0.36699 -0.15876
|
|
36 5PY -0.26901 0.74839 0.00000 0.00000 0.00000
|
|
37 5PZ -0.29269 -1.16940 0.00000 0.00000 0.00000
|
|
38 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.28230 0.32164 -0.26852
|
|
40 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
|
|
42 6D-2 0.00000 0.00000 0.43512 0.47655 0.50926
|
|
43 4 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
|
|
44 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
|
|
45 3S 0.66631 0.34150 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.09251 0.00116 0.03726
|
|
47 4PY -0.06168 -0.31467 0.00000 0.00000 0.00000
|
|
48 4PZ 0.13010 0.00815 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.16311 0.36699 -0.15876
|
|
50 5PY 0.26901 0.74839 0.00000 0.00000 0.00000
|
|
51 5PZ -0.29269 1.16940 0.00000 0.00000 0.00000
|
|
52 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.28230 -0.32164 -0.26852
|
|
54 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.43512 0.47655 -0.50926
|
|
57 5 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
|
|
58 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
|
|
59 3S 0.66631 0.34150 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 -0.09251 0.00116 -0.03726
|
|
61 4PY 0.06168 0.31467 0.00000 0.00000 0.00000
|
|
62 4PZ -0.13010 -0.00815 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 -0.16311 0.36699 0.15876
|
|
64 5PY -0.26901 -0.74839 0.00000 0.00000 0.00000
|
|
65 5PZ 0.29269 -1.16940 0.00000 0.00000 0.00000
|
|
66 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.28230 0.32164 -0.26852
|
|
68 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.43512 -0.47655 -0.50926
|
|
71 6 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
|
|
72 2S -0.46320 0.57081 0.00000 0.00000 0.00000
|
|
73 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.09251 -0.00116 -0.03726
|
|
75 4PY -0.06168 0.31467 0.00000 0.00000 0.00000
|
|
76 4PZ -0.13010 0.00815 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.16311 -0.36699 0.15876
|
|
78 5PY 0.26901 -0.74839 0.00000 0.00000 0.00000
|
|
79 5PZ 0.29269 1.16940 0.00000 0.00000 0.00000
|
|
80 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 -0.28230 -0.32164 -0.26852
|
|
82 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00000 0.43512 -0.47655 0.50926
|
|
85 7 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
|
|
86 2S -0.51388 0.00000 0.00000 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.10786
|
|
88 3PY 0.00000 -0.52379 0.00000 0.00000 0.00000
|
|
89 3PZ 0.72225 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.51388 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.10786
|
|
93 3PY 0.00000 0.52379 0.00000 0.00000 0.00000
|
|
94 3PZ -0.72225 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(AG)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 2.60774 2.63835 2.66536 2.75444 2.76997
|
|
1 1 C 1S -0.02894 0.00000 -0.02636 0.00000 -0.04356
|
|
2 2S 0.53668 0.00000 0.12291 0.00000 0.21558
|
|
3 3S 1.26536 0.00000 -0.17198 0.00000 1.63006
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.80547 0.00000 -0.49270 0.00000
|
|
6 4PZ -0.64546 0.00000 0.85468 0.00000 0.23368
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -1.15337 0.00000 0.24472 0.00000
|
|
9 5PZ -0.38325 0.00000 1.14776 0.00000 -0.30481
|
|
10 6D 0 -0.30254 0.00000 0.46892 0.00000 0.02959
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.19273 0.00000 0.52477 0.00000
|
|
13 6D+2 -0.48149 0.00000 -0.08671 0.00000 -0.57770
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.02894 0.00000 0.02636 0.00000 -0.04356
|
|
16 2S 0.53668 0.00000 -0.12291 0.00000 0.21558
|
|
17 3S 1.26536 0.00000 0.17198 0.00000 1.63006
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.80547 0.00000 0.49270 0.00000
|
|
20 4PZ 0.64546 0.00000 0.85468 0.00000 -0.23368
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.15337 0.00000 -0.24472 0.00000
|
|
23 5PZ 0.38325 0.00000 1.14776 0.00000 0.30481
|
|
24 6D 0 -0.30254 0.00000 -0.46892 0.00000 0.02959
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.19273 0.00000 0.52477 0.00000
|
|
27 6D+2 -0.48149 0.00000 0.08671 0.00000 -0.57770
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.03134 -0.03631 -0.03610 -0.05030 0.01909
|
|
30 2S 0.09374 -0.50288 -0.42134 -0.35978 0.35514
|
|
31 3S -1.11702 1.64932 1.97238 2.13106 -0.99875
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.17929 -0.06184 0.02499 -0.10899 0.15889
|
|
34 4PZ -0.01161 0.00834 -0.04831 -0.04687 -0.33628
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.53978 -0.62244 -0.54372 -0.60131 0.33385
|
|
37 5PZ -0.40729 0.49720 -0.77155 -1.10194 0.03924
|
|
38 6D 0 0.16176 -0.02467 0.14558 0.16141 -0.39645
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.42524 -0.37456 0.18605 0.17224 0.18118
|
|
41 6D+2 0.37040 -0.41713 -0.22055 -0.56071 0.09670
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.03134 0.03631 -0.03610 0.05030 0.01909
|
|
44 2S 0.09374 0.50288 -0.42134 0.35978 0.35514
|
|
45 3S -1.11702 -1.64932 1.97238 -2.13106 -0.99875
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.17929 -0.06184 -0.02499 -0.10899 -0.15889
|
|
48 4PZ -0.01161 -0.00834 -0.04831 0.04687 -0.33628
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.53978 -0.62244 0.54372 -0.60131 -0.33385
|
|
51 5PZ -0.40729 -0.49720 -0.77155 1.10194 0.03924
|
|
52 6D 0 0.16176 0.02467 0.14558 -0.16141 -0.39645
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.42524 -0.37456 -0.18605 0.17224 -0.18118
|
|
55 6D+2 0.37040 0.41713 -0.22055 0.56071 0.09670
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.03134 -0.03631 0.03610 0.05030 0.01909
|
|
58 2S 0.09374 -0.50288 0.42134 0.35978 0.35514
|
|
59 3S -1.11702 1.64932 -1.97238 -2.13106 -0.99875
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.17929 -0.06184 -0.02499 0.10899 0.15889
|
|
62 4PZ 0.01161 -0.00834 -0.04831 -0.04687 0.33628
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.53978 -0.62244 0.54372 0.60131 0.33385
|
|
65 5PZ 0.40729 -0.49720 -0.77155 -1.10194 -0.03924
|
|
66 6D 0 0.16176 -0.02467 -0.14558 -0.16141 -0.39645
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.42524 0.37456 0.18605 0.17224 -0.18118
|
|
69 6D+2 0.37040 -0.41713 0.22055 0.56071 0.09670
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.03134 0.03631 0.03610 -0.05030 0.01909
|
|
72 2S 0.09374 0.50288 0.42134 -0.35978 0.35514
|
|
73 3S -1.11702 -1.64932 -1.97238 2.13106 -0.99875
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.17929 -0.06184 0.02499 0.10899 -0.15889
|
|
76 4PZ 0.01161 0.00834 -0.04831 0.04687 0.33628
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY -0.53978 -0.62244 -0.54372 0.60131 -0.33385
|
|
79 5PZ 0.40729 0.49720 -0.77155 1.10194 -0.03924
|
|
80 6D 0 0.16176 0.02467 -0.14558 0.16141 -0.39645
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.42524 0.37456 -0.18605 0.17224 0.18118
|
|
83 6D+2 0.37040 0.41713 0.22055 -0.56071 0.09670
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.24932 0.00000 -0.93691 0.00000 -0.36518
|
|
86 2S 0.11025 0.00000 -0.60192 0.00000 -0.21206
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.14429 0.00000 -0.22644 0.00000
|
|
89 3PZ -0.29876 0.00000 0.88336 0.00000 0.44015
|
|
90 8 H 1S 0.24932 0.00000 0.93691 0.00000 -0.36518
|
|
91 2S 0.11025 0.00000 0.60192 0.00000 -0.21206
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.14429 0.00000 0.22644 0.00000
|
|
94 3PZ 0.29876 0.00000 0.88336 0.00000 -0.44015
|
|
86 87 88 89 90
|
|
(B2G)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 2.81341 3.00858 3.01115 3.08034 3.10869
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01132 0.01657
|
|
2 2S 0.00000 0.00000 0.00000 0.54336 -0.87381
|
|
3 3S 0.00000 0.00000 0.00000 1.52879 -3.08532
|
|
4 4PX -0.00591 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.45999 -0.09528
|
|
7 5PX 0.21091 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.08929 1.15496
|
|
10 6D 0 0.00000 0.00000 0.00000 1.08524 -0.64868
|
|
11 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.89248 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.22191 0.18097
|
|
14 6D-2 0.00000 -0.53468 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.01132 -0.01657
|
|
16 2S 0.00000 0.00000 0.00000 0.54336 0.87381
|
|
17 3S 0.00000 0.00000 0.00000 1.52879 3.08532
|
|
18 4PX 0.00591 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.45999 -0.09528
|
|
21 5PX -0.21091 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.08929 1.15496
|
|
24 6D 0 0.00000 0.00000 0.00000 1.08524 0.64868
|
|
25 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.89248 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.22191 -0.18097
|
|
28 6D-2 0.00000 0.53468 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 0.00000 0.00017 0.02631 -0.07927
|
|
30 2S 0.00000 0.00000 0.53020 0.46660 -0.76639
|
|
31 3S 0.00000 0.00000 -0.34875 -0.81082 3.66862
|
|
32 4PX -0.01482 0.00664 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.00000 -0.24339 -0.13685 -0.01515
|
|
34 4PZ 0.00000 0.00000 -0.09321 0.09827 -0.15119
|
|
35 5PX -0.39144 0.02919 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.02874 0.44796 -1.21127
|
|
37 5PZ 0.00000 0.00000 -0.04398 0.05624 -0.80349
|
|
38 6D 0 0.00000 0.00000 -0.43321 0.15790 0.15746
|
|
39 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00522 -0.16738 -0.02773
|
|
41 6D+2 0.00000 0.00000 -0.20859 0.32242 -0.50459
|
|
42 6D-2 0.23019 -0.32581 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.00000 0.00000 -0.00017 0.02631 -0.07927
|
|
44 2S 0.00000 0.00000 -0.53020 0.46660 -0.76639
|
|
45 3S 0.00000 0.00000 0.34875 -0.81082 3.66862
|
|
46 4PX -0.01482 -0.00664 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 -0.24339 0.13685 0.01515
|
|
48 4PZ 0.00000 0.00000 0.09321 0.09827 -0.15119
|
|
49 5PX -0.39144 -0.02919 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 -0.02874 -0.44796 1.21127
|
|
51 5PZ 0.00000 0.00000 0.04398 0.05624 -0.80349
|
|
52 6D 0 0.00000 0.00000 0.43321 0.15790 0.15746
|
|
53 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00522 0.16738 0.02773
|
|
55 6D+2 0.00000 0.00000 0.20859 0.32242 -0.50459
|
|
56 6D-2 -0.23019 -0.32581 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00017 0.02631 0.07927
|
|
58 2S 0.00000 0.00000 0.53020 0.46660 0.76639
|
|
59 3S 0.00000 0.00000 -0.34875 -0.81082 -3.66862
|
|
60 4PX 0.01482 -0.00664 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.24339 -0.13685 0.01515
|
|
62 4PZ 0.00000 0.00000 0.09321 -0.09827 -0.15119
|
|
63 5PX 0.39144 -0.02919 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 -0.02874 0.44796 1.21127
|
|
65 5PZ 0.00000 0.00000 0.04398 -0.05624 -0.80349
|
|
66 6D 0 0.00000 0.00000 -0.43321 0.15790 -0.15746
|
|
67 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.00522 0.16738 -0.02773
|
|
69 6D+2 0.00000 0.00000 -0.20859 0.32242 0.50459
|
|
70 6D-2 -0.23019 0.32581 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.00000 -0.00017 0.02631 0.07927
|
|
72 2S 0.00000 0.00000 -0.53020 0.46660 0.76639
|
|
73 3S 0.00000 0.00000 0.34875 -0.81082 -3.66862
|
|
74 4PX 0.01482 0.00664 0.00000 0.00000 0.00000
|
|
75 4PY 0.00000 0.00000 -0.24339 0.13685 -0.01515
|
|
76 4PZ 0.00000 0.00000 -0.09321 -0.09827 -0.15119
|
|
77 5PX 0.39144 0.02919 0.00000 0.00000 0.00000
|
|
78 5PY 0.00000 0.00000 -0.02874 -0.44796 -1.21127
|
|
79 5PZ 0.00000 0.00000 -0.04398 -0.05624 -0.80349
|
|
80 6D 0 0.00000 0.00000 0.43321 0.15790 -0.15746
|
|
81 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.00522 -0.16738 0.02773
|
|
83 6D+2 0.00000 0.00000 0.20859 0.32242 0.50459
|
|
84 6D-2 0.23019 0.32581 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.00000 0.00000 -1.13042 0.76862
|
|
86 2S 0.00000 0.00000 0.00000 -0.25269 0.05686
|
|
87 3PX 0.16853 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.85787 -0.71218
|
|
90 8 H 1S 0.00000 0.00000 0.00000 -1.13042 -0.76862
|
|
91 2S 0.00000 0.00000 0.00000 -0.25269 -0.05686
|
|
92 3PX -0.16853 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.85787 -0.71218
|
|
91 92 93 94
|
|
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
|
|
Eigenvalues -- 3.20188 3.22141 3.43104 3.76514
|
|
1 1 C 1S 0.00452 0.00000 0.00000 0.03051
|
|
2 2S 0.37641 0.00000 0.00000 -0.13118
|
|
3 3S 0.25287 0.00000 0.00000 -1.14221
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.68149 0.15550 0.00000
|
|
6 4PZ -0.41794 0.00000 0.00000 0.34206
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.12970 0.46693 0.00000
|
|
9 5PZ 0.40621 0.00000 0.00000 0.94419
|
|
10 6D 0 -0.24884 0.00000 0.00000 0.82543
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.07485 -0.64584 0.00000
|
|
13 6D+2 -0.12121 0.00000 0.00000 0.69697
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00452 0.00000 0.00000 -0.03051
|
|
16 2S -0.37641 0.00000 0.00000 0.13118
|
|
17 3S -0.25287 0.00000 0.00000 1.14221
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.68149 -0.15550 0.00000
|
|
20 4PZ -0.41794 0.00000 0.00000 0.34206
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -1.12970 -0.46693 0.00000
|
|
23 5PZ 0.40621 0.00000 0.00000 0.94419
|
|
24 6D 0 0.24884 0.00000 0.00000 -0.82543
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.07485 -0.64584 0.00000
|
|
27 6D+2 0.12121 0.00000 0.00000 -0.69697
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S -0.03947 0.01753 -0.05291 -0.04679
|
|
30 2S -0.06379 0.25819 -0.25991 -0.02255
|
|
31 3S 1.57724 -0.52754 1.52452 1.81492
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.02206 -0.04455 0.16792 -0.11697
|
|
34 4PZ -0.29151 0.01700 -0.33820 -0.00579
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.29609 0.47671 0.19635 -0.30937
|
|
37 5PZ -1.41472 -0.97754 -1.28669 -0.33174
|
|
38 6D 0 0.68558 0.10209 0.84918 0.50816
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.36820 0.65003 -0.01449 -0.70539
|
|
41 6D+2 0.20333 0.22107 0.12391 -0.04825
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
43 4 N 1S -0.03947 -0.01753 0.05291 -0.04679
|
|
44 2S -0.06379 -0.25819 0.25991 -0.02255
|
|
45 3S 1.57724 0.52754 -1.52452 1.81492
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.02206 -0.04455 0.16792 0.11697
|
|
48 4PZ -0.29151 -0.01700 0.33820 -0.00579
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.29609 0.47671 0.19635 0.30937
|
|
51 5PZ -1.41472 0.97754 1.28669 -0.33174
|
|
52 6D 0 0.68558 -0.10209 -0.84918 0.50816
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.36820 0.65003 -0.01449 0.70539
|
|
55 6D+2 0.20333 -0.22107 -0.12391 -0.04825
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.03947 -0.01753 0.05291 0.04679
|
|
58 2S 0.06379 -0.25819 0.25991 0.02255
|
|
59 3S -1.57724 0.52754 -1.52452 -1.81492
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.02206 0.04455 -0.16792 0.11697
|
|
62 4PZ -0.29151 0.01700 -0.33820 -0.00579
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.29609 -0.47671 -0.19635 0.30937
|
|
65 5PZ -1.41472 -0.97754 -1.28669 -0.33174
|
|
66 6D 0 -0.68558 -0.10209 -0.84918 -0.50816
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.36820 0.65003 -0.01449 -0.70539
|
|
69 6D+2 -0.20333 -0.22107 -0.12391 0.04825
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.03947 0.01753 -0.05291 0.04679
|
|
72 2S 0.06379 0.25819 -0.25991 0.02255
|
|
73 3S -1.57724 -0.52754 1.52452 -1.81492
|
|
74 4PX 0.00000 0.00000 0.00000 0.00000
|
|
75 4PY -0.02206 0.04455 -0.16792 -0.11697
|
|
76 4PZ -0.29151 -0.01700 0.33820 -0.00579
|
|
77 5PX 0.00000 0.00000 0.00000 0.00000
|
|
78 5PY 0.29609 -0.47671 -0.19635 -0.30937
|
|
79 5PZ -1.41472 0.97754 1.28669 -0.33174
|
|
80 6D 0 -0.68558 0.10209 0.84918 -0.50816
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.36820 0.65003 -0.01449 0.70539
|
|
83 6D+2 -0.20333 0.22107 0.12391 0.04825
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.17618 0.00000 0.00000 -0.60189
|
|
86 2S -0.03322 0.00000 0.00000 -0.23751
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 -0.20822 0.34393 0.00000
|
|
89 3PZ -0.27387 0.00000 0.00000 0.28925
|
|
90 8 H 1S -0.17618 0.00000 0.00000 0.60189
|
|
91 2S 0.03322 0.00000 0.00000 0.23751
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.20822 -0.34393 0.00000
|
|
94 3PZ -0.27387 0.00000 0.00000 0.28925
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03022
|
|
2 2S -0.05926 0.16650
|
|
3 3S -0.04437 0.09275 0.06070
|
|
4 4PX 0.00000 0.00000 0.00000 0.14925
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19845
|
|
6 4PZ -0.00236 -0.00091 0.02134 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10276 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00979
|
|
9 5PZ -0.00390 0.00295 0.00529 0.00000 0.00000
|
|
10 6D 0 -0.00025 0.00162 0.00084 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01115 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02097
|
|
13 6D+2 0.00192 -0.00576 -0.00218 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00224 0.00458 0.00151 0.00000 0.00000
|
|
16 2S 0.00458 -0.01118 -0.00602 0.00000 0.00000
|
|
17 3S 0.00151 -0.00602 0.00154 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 -0.06574 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01963
|
|
20 4PZ 0.00444 -0.01296 -0.00879 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.05625 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00948
|
|
23 5PZ 0.00142 -0.00373 0.00236 0.00000 0.00000
|
|
24 6D 0 0.00086 -0.00200 -0.00311 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00193 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
27 6D+2 0.00058 -0.00153 -0.00198 0.00000 0.00000
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|
86 2S -0.00672 0.01417 0.00000 -0.00658 0.01006
|
|
87 3PX 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
88 3PY 0.00104 0.00072 0.00000 0.00118 0.00032
|
|
89 3PZ -0.00048 -0.00017 0.00000 -0.00039 -0.00044
|
|
90 8 H 1S 0.00940 0.02424 0.00000 -0.00378 0.01622
|
|
91 2S 0.00930 0.01129 0.00000 0.00270 0.00559
|
|
92 3PX 0.00000 0.00000 0.00244 0.00000 0.00000
|
|
93 3PY -0.00503 0.00046 0.00000 -0.00362 0.00026
|
|
94 3PZ 0.00041 -0.00080 0.00000 -0.00005 -0.00003
|
|
66 67 68 69 70
|
|
66 6D 0 0.00178
|
|
67 6D+1 0.00000 0.00086
|
|
68 6D-1 -0.00065 0.00000 0.00118
|
|
69 6D+2 0.00055 0.00000 -0.00008 0.00102
|
|
70 6D-2 0.00000 -0.00035 0.00000 0.00000 0.00098
|
|
71 6 N 1S 0.00094 0.00000 0.00029 0.00015 0.00000
|
|
72 2S -0.00175 0.00000 -0.00052 -0.00014 0.00000
|
|
73 3S -0.00147 0.00000 -0.00026 0.00035 0.00000
|
|
74 4PX 0.00000 -0.00544 0.00000 0.00000 -0.00428
|
|
75 4PY -0.00186 0.00000 -0.00082 0.00041 0.00000
|
|
76 4PZ 0.00146 0.00000 0.00175 -0.00004 0.00000
|
|
77 5PX 0.00000 -0.00455 0.00000 0.00000 -0.00262
|
|
78 5PY 0.00004 0.00000 -0.00073 0.00133 0.00000
|
|
79 5PZ 0.00060 0.00000 0.00100 -0.00084 0.00000
|
|
80 6D 0 0.00039 0.00000 0.00013 0.00023 0.00000
|
|
81 6D+1 0.00000 -0.00020 0.00000 0.00000 0.00029
|
|
82 6D-1 -0.00013 0.00000 0.00021 -0.00005 0.00000
|
|
83 6D+2 0.00023 0.00000 0.00005 0.00017 0.00000
|
|
84 6D-2 0.00000 -0.00029 0.00000 0.00000 -0.00060
|
|
85 7 H 1S 0.00023 0.00000 -0.00011 0.00003 0.00000
|
|
86 2S 0.00036 0.00000 -0.00011 -0.00023 0.00000
|
|
87 3PX 0.00000 0.00022 0.00000 0.00000 0.00010
|
|
88 3PY 0.00012 0.00000 -0.00025 0.00006 0.00000
|
|
89 3PZ 0.00005 0.00000 -0.00006 -0.00005 0.00000
|
|
90 8 H 1S 0.00553 0.00000 0.00282 0.00117 0.00000
|
|
91 2S 0.00197 0.00000 0.00014 0.00086 0.00000
|
|
92 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00035
|
|
93 3PY -0.00002 0.00000 0.00007 -0.00026 0.00000
|
|
94 3PZ 0.00025 0.00000 0.00042 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6 N 1S 1.03914
|
|
72 2S -0.07982 0.21026
|
|
73 3S -0.10930 0.22249 0.25105
|
|
74 4PX 0.00000 0.00000 0.00000 0.16906
|
|
75 4PY 0.02226 -0.05440 -0.10486 0.00000 0.30144
|
|
76 4PZ 0.01533 -0.03311 -0.06727 0.00000 0.04197
|
|
77 5PX 0.00000 0.00000 0.00000 0.12192 0.00000
|
|
78 5PY 0.01727 -0.05081 -0.08968 0.00000 0.20406
|
|
79 5PZ 0.01254 -0.03080 -0.05059 0.00000 0.04375
|
|
80 6D 0 -0.00116 0.00292 0.00140 0.00000 -0.00677
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00773 0.00000
|
|
82 6D-1 0.00133 -0.00312 -0.00375 0.00000 0.00102
|
|
83 6D+2 0.00012 -0.00020 0.00237 0.00000 -0.01662
|
|
84 6D-2 0.00000 0.00000 0.00000 0.01214 0.00000
|
|
85 7 H 1S -0.00292 0.00836 0.01018 0.00000 0.00454
|
|
86 2S 0.00144 -0.00251 -0.00390 0.00000 0.00672
|
|
87 3PX 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
88 3PY 0.00036 -0.00072 -0.00095 0.00000 0.00104
|
|
89 3PZ 0.00033 -0.00076 -0.00111 0.00000 0.00048
|
|
90 8 H 1S 0.00986 -0.02334 -0.03868 0.00000 -0.00940
|
|
91 2S 0.00323 -0.00573 -0.00815 0.00000 -0.00930
|
|
92 3PX 0.00000 0.00000 0.00000 0.00350 0.00000
|
|
93 3PY 0.00079 -0.00101 -0.00021 0.00000 -0.00503
|
|
94 3PZ -0.00026 0.00011 -0.00097 0.00000 -0.00041
|
|
76 77 78 79 80
|
|
76 4PZ 0.22557
|
|
77 5PX 0.00000 0.08850
|
|
78 5PY 0.06026 0.00000 0.14716
|
|
79 5PZ 0.10984 0.00000 0.04428 0.05807
|
|
80 6D 0 0.01602 0.00000 -0.00197 0.00647 0.00178
|
|
81 6D+1 0.00000 0.00555 0.00000 0.00000 0.00000
|
|
82 6D-1 0.01069 0.00000 0.00099 0.00509 0.00065
|
|
83 6D+2 0.00001 0.00000 -0.01060 -0.00131 0.00055
|
|
84 6D-2 0.00000 0.00865 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.02526 0.00000 0.00538 0.01979 0.00023
|
|
86 2S 0.01417 0.00000 0.00658 0.01006 0.00036
|
|
87 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000
|
|
88 3PY -0.00072 0.00000 0.00118 -0.00032 -0.00012
|
|
89 3PZ -0.00017 0.00000 0.00039 -0.00044 0.00005
|
|
90 8 H 1S 0.02424 0.00000 0.00378 0.01622 0.00553
|
|
91 2S 0.01129 0.00000 -0.00270 0.00559 0.00197
|
|
92 3PX 0.00000 0.00244 0.00000 0.00000 0.00000
|
|
93 3PY -0.00046 0.00000 -0.00362 -0.00026 0.00002
|
|
94 3PZ -0.00080 0.00000 0.00005 -0.00003 0.00025
|
|
81 82 83 84 85
|
|
81 6D+1 0.00086
|
|
82 6D-1 0.00000 0.00118
|
|
83 6D+2 0.00000 0.00008 0.00102
|
|
84 6D-2 0.00035 0.00000 0.00000 0.00098
|
|
85 7 H 1S 0.00000 0.00011 0.00003 0.00000 0.19184
|
|
86 2S 0.00000 0.00011 -0.00023 0.00000 0.04508
|
|
87 3PX 0.00022 0.00000 0.00000 -0.00010 0.00000
|
|
88 3PY 0.00000 -0.00025 -0.00006 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00006 -0.00005 0.00000 -0.01615
|
|
90 8 H 1S 0.00000 -0.00282 0.00117 0.00000 0.00662
|
|
91 2S 0.00000 -0.00014 0.00086 0.00000 0.00274
|
|
92 3PX -0.00003 0.00000 0.00000 0.00035 0.00000
|
|
93 3PY 0.00000 0.00007 0.00026 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00042 0.00000 0.00000 0.00019
|
|
86 87 88 89 90
|
|
86 2S 0.01197
|
|
87 3PX 0.00000 0.00016
|
|
88 3PY 0.00000 0.00000 0.00018
|
|
89 3PZ -0.00349 0.00000 0.00000 0.00149
|
|
90 8 H 1S 0.00274 0.00000 0.00000 -0.00019 0.19184
|
|
91 2S 0.00102 0.00000 0.00000 0.00005 0.04508
|
|
92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
94 3PZ -0.00005 0.00000 0.00000 -0.00003 0.01615
|
|
91 92 93 94
|
|
91 2S 0.01197
|
|
92 3PX 0.00000 0.00016
|
|
93 3PY 0.00000 0.00000 0.00018
|
|
94 3PZ 0.00349 0.00000 0.00000 0.00149
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03022
|
|
2 2S -0.05926 0.16650
|
|
3 3S -0.04437 0.09275 0.06070
|
|
4 4PX 0.00000 0.00000 0.00000 0.14925
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19845
|
|
6 4PZ -0.00236 -0.00091 0.02134 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10276 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00979
|
|
9 5PZ -0.00390 0.00295 0.00529 0.00000 0.00000
|
|
10 6D 0 -0.00025 0.00162 0.00084 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01115 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02097
|
|
13 6D+2 0.00192 -0.00576 -0.00218 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00224 0.00458 0.00151 0.00000 0.00000
|
|
16 2S 0.00458 -0.01118 -0.00602 0.00000 0.00000
|
|
17 3S 0.00151 -0.00602 0.00154 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 -0.06574 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01963
|
|
20 4PZ 0.00444 -0.01296 -0.00879 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.05625 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00948
|
|
23 5PZ 0.00142 -0.00373 0.00236 0.00000 0.00000
|
|
24 6D 0 0.00086 -0.00200 -0.00311 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00193 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
27 6D+2 0.00058 -0.00153 -0.00198 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00599 -0.00909 0.00791 0.00000 -0.02424
|
|
30 2S -0.01038 0.01467 -0.01242 0.00000 0.04808
|
|
31 3S -0.00436 -0.00712 -0.02339 0.00000 0.03479
|
|
32 4PX 0.00000 0.00000 0.00000 0.10739 0.00000
|
|
33 4PY 0.03764 -0.08874 -0.04232 0.00000 -0.13949
|
|
34 4PZ -0.01397 0.02772 0.02806 0.00000 0.05993
|
|
35 5PX 0.00000 0.00000 0.00000 0.07480 0.00000
|
|
36 5PY 0.02197 -0.04900 -0.02303 0.00000 -0.08988
|
|
37 5PZ -0.00059 -0.00084 0.00481 0.00000 0.02566
|
|
38 6D 0 0.00181 -0.00454 -0.00320 0.00000 -0.00544
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00089 0.00000
|
|
40 6D-1 0.00219 -0.00433 -0.00338 0.00000 -0.00588
|
|
41 6D+2 0.00356 -0.00724 -0.00322 0.00000 -0.00795
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01069 0.00000
|
|
43 4 N 1S 0.00599 -0.00909 0.00791 0.00000 0.02424
|
|
44 2S -0.01038 0.01467 -0.01242 0.00000 -0.04808
|
|
45 3S -0.00436 -0.00712 -0.02339 0.00000 -0.03479
|
|
46 4PX 0.00000 0.00000 0.00000 0.10739 0.00000
|
|
47 4PY -0.03764 0.08874 0.04232 0.00000 -0.13949
|
|
48 4PZ -0.01397 0.02772 0.02806 0.00000 -0.05993
|
|
49 5PX 0.00000 0.00000 0.00000 0.07480 0.00000
|
|
50 5PY -0.02197 0.04900 0.02303 0.00000 -0.08988
|
|
51 5PZ -0.00059 -0.00084 0.00481 0.00000 -0.02566
|
|
52 6D 0 0.00181 -0.00454 -0.00320 0.00000 0.00544
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00089 0.00000
|
|
54 6D-1 -0.00219 0.00433 0.00338 0.00000 -0.00588
|
|
55 6D+2 0.00356 -0.00724 -0.00322 0.00000 0.00795
|
|
56 6D-2 0.00000 0.00000 0.00000 0.01069 0.00000
|
|
57 5 N 1S -0.00042 -0.00051 0.00147 0.00000 0.00107
|
|
58 2S 0.00034 0.00155 -0.00144 0.00000 -0.00338
|
|
59 3S 0.00119 0.00464 0.00554 0.00000 0.00738
|
|
60 4PX 0.00000 0.00000 0.00000 -0.01302 0.00000
|
|
61 4PY -0.00565 0.01617 0.01654 0.00000 0.02591
|
|
62 4PZ 0.00800 -0.02105 -0.03146 0.00000 -0.03173
|
|
63 5PX 0.00000 0.00000 0.00000 -0.01480 0.00000
|
|
64 5PY -0.00832 0.02006 0.01827 0.00000 0.03570
|
|
65 5PZ 0.00648 -0.01577 -0.01737 0.00000 -0.01422
|
|
66 6D 0 0.00023 -0.00045 -0.00211 0.00000 -0.00020
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00665 0.00000
|
|
68 6D-1 0.00099 -0.00236 -0.00028 0.00000 -0.00431
|
|
69 6D+2 -0.00049 0.00117 0.00105 0.00000 0.00134
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
71 6 N 1S -0.00042 -0.00051 0.00147 0.00000 -0.00107
|
|
72 2S 0.00034 0.00155 -0.00144 0.00000 0.00338
|
|
73 3S 0.00119 0.00464 0.00554 0.00000 -0.00738
|
|
74 4PX 0.00000 0.00000 0.00000 -0.01302 0.00000
|
|
75 4PY 0.00565 -0.01617 -0.01654 0.00000 0.02591
|
|
76 4PZ 0.00800 -0.02105 -0.03146 0.00000 0.03173
|
|
77 5PX 0.00000 0.00000 0.00000 -0.01480 0.00000
|
|
78 5PY 0.00832 -0.02006 -0.01827 0.00000 0.03570
|
|
79 5PZ 0.00648 -0.01577 -0.01737 0.00000 0.01422
|
|
80 6D 0 0.00023 -0.00045 -0.00211 0.00000 0.00020
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00665 0.00000
|
|
82 6D-1 -0.00099 0.00236 0.00028 0.00000 -0.00431
|
|
83 6D+2 -0.00049 0.00117 0.00105 0.00000 -0.00134
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.00291 0.00000
|
|
85 7 H 1S -0.04314 0.08960 0.06584 0.00000 0.00000
|
|
86 2S -0.00362 0.01042 0.00903 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 0.00000 0.00490 0.00000
|
|
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00512
|
|
89 3PZ 0.00539 -0.01042 -0.00711 0.00000 0.00000
|
|
90 8 H 1S 0.00007 0.00142 -0.00075 0.00000 0.00000
|
|
91 2S 0.00012 0.00101 0.00005 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 -0.00224 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00155
|
|
94 3PZ 0.00003 0.00014 0.00025 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.20861
|
|
7 5PX 0.00000 0.07175
|
|
8 5PY 0.00000 0.00000 0.00501
|
|
9 5PZ 0.07275 0.00000 0.00000 0.03052
|
|
10 6D 0 0.00790 0.00000 0.00000 0.00524 0.00214
|
|
11 6D+1 0.00000 -0.00740 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
13 6D+2 0.01039 0.00000 0.00000 0.00505 0.00155
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00444 0.00000 0.00000 -0.00142 0.00086
|
|
16 2S 0.01296 0.00000 0.00000 0.00373 -0.00200
|
|
17 3S 0.00879 0.00000 0.00000 -0.00236 -0.00311
|
|
18 4PX 0.00000 -0.05625 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00948 0.00000 0.00000
|
|
20 4PZ 0.01485 0.00000 0.00000 0.00111 -0.00101
|
|
21 5PX 0.00000 -0.04585 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00376 0.00000 0.00000
|
|
23 5PZ 0.00111 0.00000 0.00000 -0.00521 -0.00212
|
|
24 6D 0 0.00101 0.00000 0.00000 0.00212 0.00111
|
|
25 6D+1 0.00000 -0.00227 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00062 0.00000 0.00000
|
|
27 6D+2 0.00156 0.00000 0.00000 0.00140 0.00058
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.01462 0.00000 -0.00195 0.00214 0.00375
|
|
30 2S -0.02996 0.00000 0.00790 -0.00957 -0.00784
|
|
31 3S -0.02899 0.00000 0.01126 -0.01411 -0.01117
|
|
32 4PX 0.00000 0.07080 0.00000 0.00000 0.00000
|
|
33 4PY 0.08391 0.00000 0.00980 0.01904 -0.00594
|
|
34 4PZ -0.02415 0.00000 0.02214 -0.03063 -0.01319
|
|
35 5PX 0.00000 0.04984 0.00000 0.00000 0.00000
|
|
36 5PY 0.03974 0.00000 0.00984 0.00444 -0.00595
|
|
37 5PZ -0.00534 0.00000 0.01062 -0.01377 -0.00770
|
|
38 6D 0 0.00853 0.00000 -0.00114 0.00452 0.00088
|
|
39 6D+1 0.00000 0.00118 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00166 0.00000 -0.00131 0.00024 0.00050
|
|
41 6D+2 0.00680 0.00000 0.00024 0.00184 -0.00014
|
|
42 6D-2 0.00000 -0.00720 0.00000 0.00000 0.00000
|
|
43 4 N 1S 0.01462 0.00000 0.00195 0.00214 0.00375
|
|
44 2S -0.02996 0.00000 -0.00790 -0.00957 -0.00784
|
|
45 3S -0.02899 0.00000 -0.01126 -0.01411 -0.01117
|
|
46 4PX 0.00000 0.07080 0.00000 0.00000 0.00000
|
|
47 4PY -0.08391 0.00000 0.00980 -0.01904 0.00594
|
|
48 4PZ -0.02415 0.00000 -0.02214 -0.03063 -0.01319
|
|
49 5PX 0.00000 0.04984 0.00000 0.00000 0.00000
|
|
50 5PY -0.03974 0.00000 0.00984 -0.00444 0.00595
|
|
51 5PZ -0.00534 0.00000 -0.01062 -0.01377 -0.00770
|
|
52 6D 0 0.00853 0.00000 0.00114 0.00452 0.00088
|
|
53 6D+1 0.00000 0.00118 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00166 0.00000 -0.00131 -0.00024 -0.00050
|
|
55 6D+2 0.00680 0.00000 -0.00024 0.00184 -0.00014
|
|
56 6D-2 0.00000 0.00720 0.00000 0.00000 0.00000
|
|
57 5 N 1S -0.00257 0.00000 0.00125 -0.00530 -0.00046
|
|
58 2S 0.00783 0.00000 -0.00275 0.01161 0.00156
|
|
59 3S 0.01010 0.00000 -0.00184 0.01022 0.00097
|
|
60 4PX 0.00000 -0.01825 0.00000 0.00000 0.00000
|
|
61 4PY -0.01393 0.00000 0.00165 -0.00605 -0.00183
|
|
62 4PZ 0.02629 0.00000 -0.01715 0.02712 0.00925
|
|
63 5PX 0.00000 -0.01643 0.00000 0.00000 0.00000
|
|
64 5PY -0.01651 0.00000 0.00207 -0.00829 -0.00197
|
|
65 5PZ 0.02529 0.00000 -0.00821 0.01705 0.00513
|
|
66 6D 0 -0.00073 0.00000 -0.00102 0.00132 0.00047
|
|
67 6D+1 0.00000 0.00439 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00267 0.00000 0.00131 -0.00004 -0.00061
|
|
69 6D+2 -0.00071 0.00000 -0.00001 -0.00034 -0.00007
|
|
70 6D-2 0.00000 0.00287 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.00257 0.00000 -0.00125 -0.00530 -0.00046
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72 2S 0.00000 0.01177 -0.06416 0.00000 0.02261
|
|
73 3S 0.00000 0.02410 -0.04814 0.00000 0.03477
|
|
74 4PX 0.10163 0.00000 0.00000 0.07174 0.00000
|
|
75 4PY 0.00000 -0.01112 -0.00505 0.00000 -0.03418
|
|
76 4PZ 0.00000 0.00505 -0.17809 0.00000 0.02277
|
|
77 5PX 0.07174 0.00000 0.00000 0.05115 0.00000
|
|
78 5PY 0.00000 -0.03418 -0.02277 0.00000 -0.03878
|
|
79 5PZ 0.00000 -0.00004 -0.08297 0.00000 0.00836
|
|
80 6D 0 0.00000 0.00112 -0.01368 0.00000 0.00280
|
|
81 6D+1 0.01195 0.00000 0.00000 0.00869 0.00000
|
|
82 6D-1 0.00000 0.01289 -0.00910 0.00000 0.00958
|
|
83 6D+2 0.00000 0.00073 -0.00031 0.00000 0.00196
|
|
84 6D-2 0.00451 0.00000 0.00000 0.00297 0.00000
|
|
85 7 H 1S 0.00000 -0.00940 -0.02424 0.00000 0.00378
|
|
86 2S 0.00000 -0.00930 -0.01129 0.00000 -0.00270
|
|
87 3PX 0.00350 0.00000 0.00000 0.00244 0.00000
|
|
88 3PY 0.00000 -0.00503 0.00046 0.00000 -0.00362
|
|
89 3PZ 0.00000 0.00041 -0.00080 0.00000 -0.00005
|
|
90 8 H 1S 0.00000 0.00454 -0.02526 0.00000 0.00538
|
|
91 2S 0.00000 0.00672 -0.01417 0.00000 0.00658
|
|
92 3PX -0.00050 0.00000 0.00000 -0.00053 0.00000
|
|
93 3PY 0.00000 0.00104 0.00072 0.00000 0.00118
|
|
94 3PZ 0.00000 -0.00048 -0.00017 0.00000 -0.00039
|
|
51 52 53 54 55
|
|
51 5PZ 0.05807
|
|
52 6D 0 -0.00647 0.00178
|
|
53 6D+1 0.00000 0.00000 0.00086
|
|
54 6D-1 0.00509 -0.00065 0.00000 0.00118
|
|
55 6D+2 0.00131 0.00055 0.00000 -0.00008 0.00102
|
|
56 6D-2 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
57 5 N 1S -0.00072 -0.00006 0.00000 -0.00047 -0.00010
|
|
58 2S 0.00002 0.00034 0.00000 0.00103 0.00024
|
|
59 3S -0.00115 0.00116 0.00000 0.00102 0.00086
|
|
60 4PX 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
61 4PY -0.01496 0.00050 0.00000 -0.00294 -0.00014
|
|
62 4PZ -0.00571 0.00132 0.00000 0.00081 0.00057
|
|
63 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
|
|
64 5PY -0.00723 -0.00012 0.00000 -0.00259 0.00015
|
|
65 5PZ -0.00261 0.00140 0.00000 -0.00012 0.00097
|
|
66 6D 0 -0.00140 0.00001 0.00000 0.00007 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
68 6D-1 0.00012 0.00007 0.00000 0.00001 -0.00005
|
|
69 6D+2 -0.00097 0.00000 0.00000 -0.00005 -0.00001
|
|
70 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
71 6 N 1S 0.00901 -0.00480 0.00000 0.00011 0.00004
|
|
72 2S -0.02107 0.00925 0.00000 0.00009 0.00013
|
|
73 3S -0.01518 0.00755 0.00000 0.00277 -0.00028
|
|
74 4PX 0.00000 0.00000 -0.01195 0.00000 0.00000
|
|
75 4PY 0.00004 0.00112 0.00000 -0.01289 0.00073
|
|
76 4PZ -0.08297 0.01368 0.00000 -0.00910 0.00031
|
|
77 5PX 0.00000 0.00000 -0.00869 0.00000 0.00000
|
|
78 5PY -0.00836 0.00280 0.00000 -0.00958 0.00196
|
|
79 5PZ -0.03865 0.00631 0.00000 -0.00520 0.00054
|
|
80 6D 0 -0.00631 0.00113 0.00000 -0.00023 -0.00009
|
|
81 6D+1 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
82 6D-1 -0.00520 0.00023 0.00000 -0.00045 -0.00069
|
|
83 6D+2 -0.00054 -0.00009 0.00000 0.00069 -0.00006
|
|
84 6D-2 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
85 7 H 1S -0.01622 0.00553 0.00000 0.00282 0.00117
|
|
86 2S -0.00559 0.00197 0.00000 0.00014 0.00086
|
|
87 3PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
88 3PY 0.00026 0.00002 0.00000 -0.00007 0.00026
|
|
89 3PZ -0.00003 -0.00025 0.00000 -0.00042 0.00000
|
|
90 8 H 1S -0.01979 0.00023 0.00000 -0.00011 0.00003
|
|
91 2S -0.01006 0.00036 0.00000 -0.00011 -0.00023
|
|
92 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
93 3PY 0.00032 -0.00012 0.00000 0.00025 -0.00006
|
|
94 3PZ -0.00044 -0.00005 0.00000 0.00006 0.00005
|
|
56 57 58 59 60
|
|
56 6D-2 0.00098
|
|
57 5 N 1S 0.00000 1.03914
|
|
58 2S 0.00000 -0.07982 0.21026
|
|
59 3S 0.00000 -0.10930 0.22249 0.25105
|
|
60 4PX -0.00335 0.00000 0.00000 0.00000 0.16906
|
|
61 4PY 0.00000 -0.02226 0.05440 0.10486 0.00000
|
|
62 4PZ 0.00000 0.01533 -0.03311 -0.06727 0.00000
|
|
63 5PX -0.00306 0.00000 0.00000 0.00000 0.12192
|
|
64 5PY 0.00000 -0.01727 0.05081 0.08968 0.00000
|
|
65 5PZ 0.00000 0.01254 -0.03080 -0.05059 0.00000
|
|
66 6D 0 0.00000 -0.00116 0.00292 0.00140 0.00000
|
|
67 6D+1 0.00019 0.00000 0.00000 0.00000 0.00773
|
|
68 6D-1 0.00000 -0.00133 0.00312 0.00375 0.00000
|
|
69 6D+2 0.00000 0.00012 -0.00020 0.00237 0.00000
|
|
70 6D-2 0.00026 0.00000 0.00000 0.00000 -0.01214
|
|
71 6 N 1S 0.00000 0.00040 -0.00055 -0.00720 0.00000
|
|
72 2S 0.00000 -0.00055 0.00158 0.01281 0.00000
|
|
73 3S 0.00000 -0.00720 0.01281 0.02694 0.00000
|
|
74 4PX 0.00451 0.00000 0.00000 0.00000 0.00499
|
|
75 4PY 0.00000 0.00433 -0.00858 -0.01196 0.00000
|
|
76 4PZ 0.00000 0.00181 -0.00353 -0.00573 0.00000
|
|
77 5PX 0.00297 0.00000 0.00000 0.00000 -0.00394
|
|
78 5PY 0.00000 0.00097 -0.00199 -0.00160 0.00000
|
|
79 5PZ 0.00000 0.00148 -0.00585 -0.01141 0.00000
|
|
80 6D 0 0.00000 0.00094 -0.00175 -0.00147 0.00000
|
|
81 6D+1 0.00082 0.00000 0.00000 0.00000 -0.00544
|
|
82 6D-1 0.00000 -0.00029 0.00052 0.00026 0.00000
|
|
83 6D+2 0.00000 0.00015 -0.00014 0.00035 0.00000
|
|
84 6D-2 0.00012 0.00000 0.00000 0.00000 0.00428
|
|
85 7 H 1S 0.00000 -0.00292 0.00836 0.01018 0.00000
|
|
86 2S 0.00000 0.00144 -0.00251 -0.00390 0.00000
|
|
87 3PX 0.00035 0.00000 0.00000 0.00000 -0.00050
|
|
88 3PY 0.00000 -0.00036 0.00072 0.00095 0.00000
|
|
89 3PZ 0.00000 0.00033 -0.00076 -0.00111 0.00000
|
|
90 8 H 1S 0.00000 0.00986 -0.02334 -0.03868 0.00000
|
|
91 2S 0.00000 0.00323 -0.00573 -0.00815 0.00000
|
|
92 3PX -0.00010 0.00000 0.00000 0.00000 0.00350
|
|
93 3PY 0.00000 -0.00079 0.00101 0.00021 0.00000
|
|
94 3PZ 0.00000 -0.00026 0.00011 -0.00097 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.30144
|
|
62 4PZ -0.04197 0.22557
|
|
63 5PX 0.00000 0.00000 0.08850
|
|
64 5PY 0.20406 -0.06026 0.00000 0.14716
|
|
65 5PZ -0.04375 0.10984 0.00000 -0.04428 0.05807
|
|
66 6D 0 0.00677 0.01602 0.00000 0.00197 0.00647
|
|
67 6D+1 0.00000 0.00000 0.00555 0.00000 0.00000
|
|
68 6D-1 0.00102 -0.01069 0.00000 0.00099 -0.00509
|
|
69 6D+2 0.01662 0.00001 0.00000 0.01060 -0.00131
|
|
70 6D-2 0.00000 0.00000 -0.00865 0.00000 0.00000
|
|
71 6 N 1S -0.00433 0.00181 0.00000 -0.00097 0.00148
|
|
72 2S 0.00858 -0.00353 0.00000 0.00199 -0.00585
|
|
73 3S 0.01196 -0.00573 0.00000 0.00160 -0.01141
|
|
74 4PX 0.00000 0.00000 -0.00394 0.00000 0.00000
|
|
75 4PY 0.05414 0.00275 0.00000 0.05211 0.01390
|
|
76 4PZ -0.00275 0.00642 0.00000 -0.00556 0.01054
|
|
77 5PX 0.00000 0.00000 -0.00804 0.00000 0.00000
|
|
78 5PY 0.05211 0.00556 0.00000 0.04516 0.01130
|
|
79 5PZ -0.01390 0.01054 0.00000 -0.01130 0.01158
|
|
80 6D 0 0.00186 0.00146 0.00000 -0.00004 0.00060
|
|
81 6D+1 0.00000 0.00000 -0.00455 0.00000 0.00000
|
|
82 6D-1 -0.00082 -0.00175 0.00000 -0.00073 -0.00100
|
|
83 6D+2 -0.00041 -0.00004 0.00000 -0.00133 -0.00084
|
|
84 6D-2 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
85 7 H 1S -0.00454 0.02526 0.00000 -0.00538 0.01979
|
|
86 2S -0.00672 0.01417 0.00000 -0.00658 0.01006
|
|
87 3PX 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
88 3PY 0.00104 0.00072 0.00000 0.00118 0.00032
|
|
89 3PZ -0.00048 -0.00017 0.00000 -0.00039 -0.00044
|
|
90 8 H 1S 0.00940 0.02424 0.00000 -0.00378 0.01622
|
|
91 2S 0.00930 0.01129 0.00000 0.00270 0.00559
|
|
92 3PX 0.00000 0.00000 0.00244 0.00000 0.00000
|
|
93 3PY -0.00503 0.00046 0.00000 -0.00362 0.00026
|
|
94 3PZ 0.00041 -0.00080 0.00000 -0.00005 -0.00003
|
|
66 67 68 69 70
|
|
66 6D 0 0.00178
|
|
67 6D+1 0.00000 0.00086
|
|
68 6D-1 -0.00065 0.00000 0.00118
|
|
69 6D+2 0.00055 0.00000 -0.00008 0.00102
|
|
70 6D-2 0.00000 -0.00035 0.00000 0.00000 0.00098
|
|
71 6 N 1S 0.00094 0.00000 0.00029 0.00015 0.00000
|
|
72 2S -0.00175 0.00000 -0.00052 -0.00014 0.00000
|
|
73 3S -0.00147 0.00000 -0.00026 0.00035 0.00000
|
|
74 4PX 0.00000 -0.00544 0.00000 0.00000 -0.00428
|
|
75 4PY -0.00186 0.00000 -0.00082 0.00041 0.00000
|
|
76 4PZ 0.00146 0.00000 0.00175 -0.00004 0.00000
|
|
77 5PX 0.00000 -0.00455 0.00000 0.00000 -0.00262
|
|
78 5PY 0.00004 0.00000 -0.00073 0.00133 0.00000
|
|
79 5PZ 0.00060 0.00000 0.00100 -0.00084 0.00000
|
|
80 6D 0 0.00039 0.00000 0.00013 0.00023 0.00000
|
|
81 6D+1 0.00000 -0.00020 0.00000 0.00000 0.00029
|
|
82 6D-1 -0.00013 0.00000 0.00021 -0.00005 0.00000
|
|
83 6D+2 0.00023 0.00000 0.00005 0.00017 0.00000
|
|
84 6D-2 0.00000 -0.00029 0.00000 0.00000 -0.00060
|
|
85 7 H 1S 0.00023 0.00000 -0.00011 0.00003 0.00000
|
|
86 2S 0.00036 0.00000 -0.00011 -0.00023 0.00000
|
|
87 3PX 0.00000 0.00022 0.00000 0.00000 0.00010
|
|
88 3PY 0.00012 0.00000 -0.00025 0.00006 0.00000
|
|
89 3PZ 0.00005 0.00000 -0.00006 -0.00005 0.00000
|
|
90 8 H 1S 0.00553 0.00000 0.00282 0.00117 0.00000
|
|
91 2S 0.00197 0.00000 0.00014 0.00086 0.00000
|
|
92 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00035
|
|
93 3PY -0.00002 0.00000 0.00007 -0.00026 0.00000
|
|
94 3PZ 0.00025 0.00000 0.00042 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6 N 1S 1.03914
|
|
72 2S -0.07982 0.21026
|
|
73 3S -0.10930 0.22249 0.25105
|
|
74 4PX 0.00000 0.00000 0.00000 0.16906
|
|
75 4PY 0.02226 -0.05440 -0.10486 0.00000 0.30144
|
|
76 4PZ 0.01533 -0.03311 -0.06727 0.00000 0.04197
|
|
77 5PX 0.00000 0.00000 0.00000 0.12192 0.00000
|
|
78 5PY 0.01727 -0.05081 -0.08968 0.00000 0.20406
|
|
79 5PZ 0.01254 -0.03080 -0.05059 0.00000 0.04375
|
|
80 6D 0 -0.00116 0.00292 0.00140 0.00000 -0.00677
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00773 0.00000
|
|
82 6D-1 0.00133 -0.00312 -0.00375 0.00000 0.00102
|
|
83 6D+2 0.00012 -0.00020 0.00237 0.00000 -0.01662
|
|
84 6D-2 0.00000 0.00000 0.00000 0.01214 0.00000
|
|
85 7 H 1S -0.00292 0.00836 0.01018 0.00000 0.00454
|
|
86 2S 0.00144 -0.00251 -0.00390 0.00000 0.00672
|
|
87 3PX 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
88 3PY 0.00036 -0.00072 -0.00095 0.00000 0.00104
|
|
89 3PZ 0.00033 -0.00076 -0.00111 0.00000 0.00048
|
|
90 8 H 1S 0.00986 -0.02334 -0.03868 0.00000 -0.00940
|
|
91 2S 0.00323 -0.00573 -0.00815 0.00000 -0.00930
|
|
92 3PX 0.00000 0.00000 0.00000 0.00350 0.00000
|
|
93 3PY 0.00079 -0.00101 -0.00021 0.00000 -0.00503
|
|
94 3PZ -0.00026 0.00011 -0.00097 0.00000 -0.00041
|
|
76 77 78 79 80
|
|
76 4PZ 0.22557
|
|
77 5PX 0.00000 0.08850
|
|
78 5PY 0.06026 0.00000 0.14716
|
|
79 5PZ 0.10984 0.00000 0.04428 0.05807
|
|
80 6D 0 0.01602 0.00000 -0.00197 0.00647 0.00178
|
|
81 6D+1 0.00000 0.00555 0.00000 0.00000 0.00000
|
|
82 6D-1 0.01069 0.00000 0.00099 0.00509 0.00065
|
|
83 6D+2 0.00001 0.00000 -0.01060 -0.00131 0.00055
|
|
84 6D-2 0.00000 0.00865 0.00000 0.00000 0.00000
|
|
85 7 H 1S 0.02526 0.00000 0.00538 0.01979 0.00023
|
|
86 2S 0.01417 0.00000 0.00658 0.01006 0.00036
|
|
87 3PX 0.00000 -0.00053 0.00000 0.00000 0.00000
|
|
88 3PY -0.00072 0.00000 0.00118 -0.00032 -0.00012
|
|
89 3PZ -0.00017 0.00000 0.00039 -0.00044 0.00005
|
|
90 8 H 1S 0.02424 0.00000 0.00378 0.01622 0.00553
|
|
91 2S 0.01129 0.00000 -0.00270 0.00559 0.00197
|
|
92 3PX 0.00000 0.00244 0.00000 0.00000 0.00000
|
|
93 3PY -0.00046 0.00000 -0.00362 -0.00026 0.00002
|
|
94 3PZ -0.00080 0.00000 0.00005 -0.00003 0.00025
|
|
81 82 83 84 85
|
|
81 6D+1 0.00086
|
|
82 6D-1 0.00000 0.00118
|
|
83 6D+2 0.00000 0.00008 0.00102
|
|
84 6D-2 0.00035 0.00000 0.00000 0.00098
|
|
85 7 H 1S 0.00000 0.00011 0.00003 0.00000 0.19184
|
|
86 2S 0.00000 0.00011 -0.00023 0.00000 0.04508
|
|
87 3PX 0.00022 0.00000 0.00000 -0.00010 0.00000
|
|
88 3PY 0.00000 -0.00025 -0.00006 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00006 -0.00005 0.00000 -0.01615
|
|
90 8 H 1S 0.00000 -0.00282 0.00117 0.00000 0.00662
|
|
91 2S 0.00000 -0.00014 0.00086 0.00000 0.00274
|
|
92 3PX -0.00003 0.00000 0.00000 0.00035 0.00000
|
|
93 3PY 0.00000 0.00007 0.00026 0.00000 0.00000
|
|
94 3PZ 0.00000 -0.00042 0.00000 0.00000 0.00019
|
|
86 87 88 89 90
|
|
86 2S 0.01197
|
|
87 3PX 0.00000 0.00016
|
|
88 3PY 0.00000 0.00000 0.00018
|
|
89 3PZ -0.00349 0.00000 0.00000 0.00149
|
|
90 8 H 1S 0.00274 0.00000 0.00000 -0.00019 0.19184
|
|
91 2S 0.00102 0.00000 0.00000 0.00005 0.04508
|
|
92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
94 3PZ -0.00005 0.00000 0.00000 -0.00003 0.01615
|
|
91 92 93 94
|
|
91 2S 0.01197
|
|
92 3PX 0.00000 0.00016
|
|
93 3PY 0.00000 0.00000 0.00018
|
|
94 3PZ 0.00349 0.00000 0.00000 0.00149
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06043
|
|
2 2S -0.02443 0.33299
|
|
3 3S -0.01594 0.14848 0.12139
|
|
4 4PX 0.00000 0.00000 0.00000 0.29851
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39689
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10908 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01039
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
16 2S 0.00000 -0.00007 -0.00062 0.00000 0.00000
|
|
17 3S 0.00002 -0.00062 0.00050 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
20 4PZ 0.00000 -0.00018 -0.00106 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00385 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
23 5PZ 0.00006 -0.00120 0.00154 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.00007 -0.00042 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 N 1S 0.00000 -0.00030 0.00084 0.00000 -0.00152
|
|
30 2S -0.00019 0.00464 -0.00744 0.00000 0.02094
|
|
31 3S -0.00051 -0.00479 -0.02524 0.00000 0.01804
|
|
32 4PX 0.00000 0.00000 0.00000 0.01727 0.00000
|
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|
85 7 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
86 2S 0.00000 -0.00006 -0.00038 0.00000 0.00006
|
|
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 0.00001 0.00000 0.00000
|
|
90 8 H 1S 0.00001 -0.00058 -0.00645 0.00000 -0.00022
|
|
91 2S 0.00012 -0.00142 -0.00460 0.00000 -0.00092
|
|
92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
93 3PY 0.00000 0.00002 0.00002 0.00000 0.00007
|
|
94 3PZ 0.00000 0.00000 -0.00014 0.00000 -0.00001
|
|
76 77 78 79 80
|
|
76 4PZ 0.45113
|
|
77 5PX 0.00000 0.17699
|
|
78 5PY 0.00000 0.00000 0.29433
|
|
79 5PZ 0.11471 0.00000 0.00000 0.11614
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00356
|
|
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 0.00005 0.00046 0.00000
|
|
86 2S 0.00033 0.00000 0.00051 0.00195 0.00001
|
|
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 0.00001 0.00000
|
|
90 8 H 1S -0.00079 0.00000 0.00095 -0.00570 0.00019
|
|
91 2S -0.00157 0.00000 -0.00117 -0.00341 0.00010
|
|
92 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
|
|
93 3PY -0.00001 0.00000 0.00026 -0.00006 0.00000
|
|
94 3PZ 0.00003 0.00000 0.00001 0.00001 0.00001
|
|
81 82 83 84 85
|
|
81 6D+1 0.00172
|
|
82 6D-1 0.00000 0.00235
|
|
83 6D+2 0.00000 0.00000 0.00205
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00196
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
|
|
86 2S 0.00000 0.00000 0.00000 0.00000 0.06175
|
|
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 0.00016 -0.00002 0.00000 0.00000
|
|
91 2S 0.00000 0.00001 -0.00003 0.00000 0.00000
|
|
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 0.00003 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 2S 0.02394
|
|
87 3PX 0.00000 0.00032
|
|
88 3PY 0.00000 0.00000 0.00035
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00298
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
|
|
91 2S 0.00002 0.00000 0.00000 0.00000 0.06175
|
|
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
|
|
91 92 93 94
|
|
91 2S 0.02394
|
|
92 3PX 0.00000 0.00032
|
|
93 3PY 0.00000 0.00000 0.00035
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00298
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99847 0.99924 0.99924 0.00000
|
|
2 2S 0.69896 0.34948 0.34948 0.00000
|
|
3 3S 0.31939 0.15970 0.15970 0.00000
|
|
4 4PX 0.51841 0.25920 0.25920 0.00000
|
|
5 4PY 0.71086 0.35543 0.35543 0.00000
|
|
6 4PZ 0.74891 0.37445 0.37445 0.00000
|
|
7 5PX 0.37975 0.18988 0.18988 0.00000
|
|
8 5PY 0.06432 0.03216 0.03216 0.00000
|
|
9 5PZ 0.17843 0.08921 0.08921 0.00000
|
|
10 6D 0 0.03638 0.01819 0.01819 0.00000
|
|
11 6D+1 0.00895 0.00447 0.00447 0.00000
|
|
12 6D-1 0.04106 0.02053 0.02053 0.00000
|
|
13 6D+2 0.02501 0.01251 0.01251 0.00000
|
|
14 6D-2 0.01928 0.00964 0.00964 0.00000
|
|
15 2 C 1S 1.99847 0.99924 0.99924 0.00000
|
|
16 2S 0.69896 0.34948 0.34948 0.00000
|
|
17 3S 0.31939 0.15970 0.15970 0.00000
|
|
18 4PX 0.51841 0.25920 0.25920 0.00000
|
|
19 4PY 0.71086 0.35543 0.35543 0.00000
|
|
20 4PZ 0.74891 0.37445 0.37445 0.00000
|
|
21 5PX 0.37975 0.18988 0.18988 0.00000
|
|
22 5PY 0.06432 0.03216 0.03216 0.00000
|
|
23 5PZ 0.17843 0.08921 0.08921 0.00000
|
|
24 6D 0 0.03638 0.01819 0.01819 0.00000
|
|
25 6D+1 0.00895 0.00447 0.00447 0.00000
|
|
26 6D-1 0.04106 0.02053 0.02053 0.00000
|
|
27 6D+2 0.02501 0.01251 0.01251 0.00000
|
|
28 6D-2 0.01928 0.00964 0.00964 0.00000
|
|
29 3 N 1S 1.99892 0.99946 0.99946 0.00000
|
|
30 2S 0.81157 0.40579 0.40579 0.00000
|
|
31 3S 0.79819 0.39909 0.39909 0.00000
|
|
32 4PX 0.54996 0.27498 0.27498 0.00000
|
|
33 4PY 0.93105 0.46552 0.46552 0.00000
|
|
34 4PZ 0.74865 0.37432 0.37432 0.00000
|
|
35 5PX 0.46709 0.23354 0.23354 0.00000
|
|
36 5PY 0.51506 0.25753 0.25753 0.00000
|
|
37 5PZ 0.28502 0.14251 0.14251 0.00000
|
|
38 6D 0 0.02129 0.01064 0.01064 0.00000
|
|
39 6D+1 0.00953 0.00476 0.00476 0.00000
|
|
40 6D-1 0.01511 0.00755 0.00755 0.00000
|
|
41 6D+2 0.00882 0.00441 0.00441 0.00000
|
|
42 6D-2 0.00785 0.00393 0.00393 0.00000
|
|
43 4 N 1S 1.99892 0.99946 0.99946 0.00000
|
|
44 2S 0.81157 0.40579 0.40579 0.00000
|
|
45 3S 0.79819 0.39909 0.39909 0.00000
|
|
46 4PX 0.54996 0.27498 0.27498 0.00000
|
|
47 4PY 0.93105 0.46552 0.46552 0.00000
|
|
48 4PZ 0.74865 0.37432 0.37432 0.00000
|
|
49 5PX 0.46709 0.23354 0.23354 0.00000
|
|
50 5PY 0.51506 0.25753 0.25753 0.00000
|
|
51 5PZ 0.28502 0.14251 0.14251 0.00000
|
|
52 6D 0 0.02129 0.01064 0.01064 0.00000
|
|
53 6D+1 0.00953 0.00476 0.00476 0.00000
|
|
54 6D-1 0.01511 0.00755 0.00755 0.00000
|
|
55 6D+2 0.00882 0.00441 0.00441 0.00000
|
|
56 6D-2 0.00785 0.00393 0.00393 0.00000
|
|
57 5 N 1S 1.99892 0.99946 0.99946 0.00000
|
|
58 2S 0.81157 0.40579 0.40579 0.00000
|
|
59 3S 0.79819 0.39909 0.39909 0.00000
|
|
60 4PX 0.54996 0.27498 0.27498 0.00000
|
|
61 4PY 0.93105 0.46552 0.46552 0.00000
|
|
62 4PZ 0.74865 0.37432 0.37432 0.00000
|
|
63 5PX 0.46709 0.23354 0.23354 0.00000
|
|
64 5PY 0.51506 0.25753 0.25753 0.00000
|
|
65 5PZ 0.28502 0.14251 0.14251 0.00000
|
|
66 6D 0 0.02129 0.01064 0.01064 0.00000
|
|
67 6D+1 0.00953 0.00476 0.00476 0.00000
|
|
68 6D-1 0.01511 0.00755 0.00755 0.00000
|
|
69 6D+2 0.00882 0.00441 0.00441 0.00000
|
|
70 6D-2 0.00785 0.00393 0.00393 0.00000
|
|
71 6 N 1S 1.99892 0.99946 0.99946 0.00000
|
|
72 2S 0.81157 0.40579 0.40579 0.00000
|
|
73 3S 0.79819 0.39909 0.39909 0.00000
|
|
74 4PX 0.54996 0.27498 0.27498 0.00000
|
|
75 4PY 0.93105 0.46552 0.46552 0.00000
|
|
76 4PZ 0.74865 0.37432 0.37432 0.00000
|
|
77 5PX 0.46709 0.23354 0.23354 0.00000
|
|
78 5PY 0.51506 0.25753 0.25753 0.00000
|
|
79 5PZ 0.28502 0.14251 0.14251 0.00000
|
|
80 6D 0 0.02129 0.01064 0.01064 0.00000
|
|
81 6D+1 0.00953 0.00476 0.00476 0.00000
|
|
82 6D-1 0.01511 0.00755 0.00755 0.00000
|
|
83 6D+2 0.00882 0.00441 0.00441 0.00000
|
|
84 6D-2 0.00785 0.00393 0.00393 0.00000
|
|
85 7 H 1S 0.75790 0.37895 0.37895 0.00000
|
|
86 2S 0.12568 0.06284 0.06284 0.00000
|
|
87 3PX 0.00477 0.00238 0.00238 0.00000
|
|
88 3PY 0.00256 0.00128 0.00128 0.00000
|
|
89 3PZ 0.02474 0.01237 0.01237 0.00000
|
|
90 8 H 1S 0.75790 0.37895 0.37895 0.00000
|
|
91 2S 0.12568 0.06284 0.06284 0.00000
|
|
92 3PX 0.00477 0.00238 0.00238 0.00000
|
|
93 3PY 0.00256 0.00128 0.00128 0.00000
|
|
94 3PZ 0.02474 0.01237 0.01237 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.469182 -0.023485 0.521560 0.521560 -0.082574 -0.082574
|
|
2 C -0.023485 4.469182 -0.082574 -0.082574 0.521560 0.521560
|
|
3 N 0.521560 -0.082574 6.461579 -0.048736 0.349263 -0.011188
|
|
4 N 0.521560 -0.082574 -0.048736 6.461579 -0.011188 0.349263
|
|
5 N -0.082574 0.521560 0.349263 -0.011188 6.461579 -0.048736
|
|
6 N -0.082574 0.521560 -0.011188 0.349263 -0.048736 6.461579
|
|
7 H 0.425109 -0.000602 -0.024827 -0.024827 0.003008 0.003008
|
|
8 H -0.000602 0.425109 0.003008 0.003008 -0.024827 -0.024827
|
|
7 8
|
|
1 C 0.425109 -0.000602
|
|
2 C -0.000602 0.425109
|
|
3 N -0.024827 0.003008
|
|
4 N -0.024827 0.003008
|
|
5 N 0.003008 -0.024827
|
|
6 N 0.003008 -0.024827
|
|
7 H 0.534764 0.000021
|
|
8 H 0.000021 0.534764
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
3 N 0.000000 0.000000
|
|
4 N 0.000000 0.000000
|
|
5 N 0.000000 0.000000
|
|
6 N 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.251825 0.000000
|
|
2 C 0.251825 0.000000
|
|
3 N -0.168085 0.000000
|
|
4 N -0.168085 0.000000
|
|
5 N -0.168085 0.000000
|
|
6 N -0.168085 0.000000
|
|
7 H 0.084345 0.000000
|
|
8 H 0.084345 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.336170 0.000000
|
|
2 C 0.336170 0.000000
|
|
3 N -0.168085 0.000000
|
|
4 N -0.168085 0.000000
|
|
5 N -0.168085 0.000000
|
|
6 N -0.168085 0.000000
|
|
Electronic spatial extent (au): <R**2>= 371.5689
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -33.0773 YY= -44.0438 ZZ= -27.9260
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.9384 YY= -9.0281 ZZ= 7.0897
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02
|
|
Symmetry AG KE= 8.995058700796D+01
|
|
Symmetry B1G KE= 3.040541852211D+00
|
|
Symmetry B2G KE= 2.589740750057D+00
|
|
Symmetry B3G KE= 5.292761442196D+01
|
|
Symmetry AU KE= 2.129422857642D-17
|
|
Symmetry B1U KE= 8.733934581213D+01
|
|
Symmetry B2U KE= 5.591891564446D+01
|
|
Symmetry B3U KE= 2.416691839096D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (B2U)--O -15.663225 22.126678
|
|
2 (AG)--O -15.663188 22.127684
|
|
3 (B3G)--O -15.662354 22.131742
|
|
4 (B1U)--O -15.662351 22.132098
|
|
5 (B1U)--O -11.343606 16.026064
|
|
6 (AG)--O -11.343571 16.026499
|
|
7 (AG)--O -1.443313 1.898515
|
|
8 (B2U)--O -1.338839 2.179792
|
|
9 (B1U)--O -1.192893 1.995512
|
|
10 (B3G)--O -1.026530 2.159583
|
|
11 (AG)--O -0.960094 1.805912
|
|
12 (B2U)--O -0.789794 1.848573
|
|
13 (AG)--O -0.750326 1.292410
|
|
14 (B1U)--O -0.698910 1.368272
|
|
15 (B3U)--O -0.645238 1.208346
|
|
16 (B2U)--O -0.562920 1.804414
|
|
17 (B1U)--O -0.531837 2.147726
|
|
18 (AG)--O -0.524718 1.824273
|
|
19 (B1G)--O -0.494740 1.520271
|
|
20 (B2G)--O -0.433141 1.294870
|
|
21 (B3G)--O -0.416195 2.172482
|
|
22 (AU)--V 0.035234 1.824348
|
|
23 (B3U)--V 0.085765 1.438911
|
|
24 (B1U)--V 0.204981 0.612724
|
|
25 (AG)--V 0.205132 0.641099
|
|
26 (B2G)--V 0.293657 1.911716
|
|
27 (B3G)--V 0.325884 1.660355
|
|
28 (AG)--V 0.353526 1.657892
|
|
29 (B2U)--V 0.433271 1.133510
|
|
30 (B1U)--V 0.482675 2.380637
|
|
31 (B1U)--V 0.513205 1.898162
|
|
32 (B3G)--V 0.606188 2.270439
|
|
33 (B3U)--V 0.646460 1.965619
|
|
34 (B2G)--V 0.684359 1.965246
|
|
35 (AG)--V 0.691377 2.149893
|
|
36 (B2U)--V 0.692705 2.661543
|
|
37 (AG)--V 0.724781 2.197325
|
|
38 (B1U)--V 0.832016 2.612587
|
|
39 (B2U)--V 0.872111 2.086775
|
|
40 (B3G)--V 0.898481 3.183945
|
|
41 (B1U)--V 0.913528 3.076833
|
|
42 (AG)--V 0.914008 2.398543
|
|
43 (AG)--V 0.963592 2.151961
|
|
44 (B1U)--V 0.973735 2.060135
|
|
45 (B1G)--V 0.977976 2.750579
|
|
46 (B3G)--V 1.026374 2.371511
|
|
47 (B3U)--V 1.035639 2.931376
|
|
48 (AU)--V 1.069042 2.935656
|
|
49 (AG)--V 1.093922 2.202717
|
|
50 (B1U)--V 1.096387 2.725228
|
|
51 (B2U)--V 1.138721 2.373524
|
|
52 (B3U)--V 1.160992 1.837025
|
|
53 (B2G)--V 1.176804 2.951337
|
|
54 (B1G)--V 1.279040 2.168425
|
|
55 (B2G)--V 1.292134 1.914458
|
|
56 (B3G)--V 1.350117 2.924321
|
|
57 (B1U)--V 1.382330 2.151257
|
|
58 (AU)--V 1.474876 2.325529
|
|
59 (B2U)--V 1.543690 2.990595
|
|
60 (AG)--V 1.576008 2.626899
|
|
61 (AG)--V 1.622255 2.496371
|
|
62 (B3G)--V 1.663829 2.847807
|
|
63 (B3U)--V 1.690468 2.558928
|
|
64 (B2U)--V 1.725189 2.623889
|
|
65 (B1G)--V 1.788330 2.804668
|
|
66 (B3G)--V 1.796877 2.955500
|
|
67 (B2U)--V 1.863549 3.473201
|
|
68 (AG)--V 1.894851 3.255747
|
|
69 (B1U)--V 1.898837 2.803451
|
|
70 (B2G)--V 1.979726 2.579025
|
|
71 (B3U)--V 1.983119 2.708508
|
|
72 (B1U)--V 2.024064 3.369052
|
|
73 (B1U)--V 2.182533 3.622306
|
|
74 (B2U)--V 2.316771 3.521103
|
|
75 (B3U)--V 2.364415 3.202882
|
|
76 (AG)--V 2.365524 3.690919
|
|
77 (B3G)--V 2.412894 3.997689
|
|
78 (B1G)--V 2.446662 3.361301
|
|
79 (AU)--V 2.519076 3.410121
|
|
80 (B2G)--V 2.552651 3.549031
|
|
81 (AG)--V 2.607741 4.357379
|
|
82 (B2U)--V 2.638352 4.264153
|
|
83 (B1U)--V 2.665355 4.269746
|
|
84 (B3G)--V 2.754438 3.911267
|
|
85 (AG)--V 2.769968 4.471897
|
|
86 (B2G)--V 2.813408 3.743570
|
|
87 (AU)--V 3.008577 3.963912
|
|
88 (B2U)--V 3.011147 4.522327
|
|
89 (AG)--V 3.080338 4.495459
|
|
90 (B1U)--V 3.108690 4.466776
|
|
91 (B1U)--V 3.201884 4.865156
|
|
92 (B3G)--V 3.221412 4.736350
|
|
93 (B3G)--V 3.431041 5.007556
|
|
94 (B1U)--V 3.765135 5.119809
|
|
Orbital energies and kinetic energies (beta):
|
|
1 2
|
|
1 (B2U)--O -15.663225 22.126678
|
|
2 (AG)--O -15.663188 22.127684
|
|
3 (B3G)--O -15.662354 22.131742
|
|
4 (B1U)--O -15.662351 22.132098
|
|
5 (B1U)--O -11.343606 16.026064
|
|
6 (AG)--O -11.343571 16.026499
|
|
7 (AG)--O -1.443313 1.898515
|
|
8 (B2U)--O -1.338839 2.179792
|
|
9 (B1U)--O -1.192893 1.995512
|
|
10 (B3G)--O -1.026530 2.159583
|
|
11 (AG)--O -0.960094 1.805912
|
|
12 (B2U)--O -0.789794 1.848573
|
|
13 (AG)--O -0.750326 1.292410
|
|
14 (B1U)--O -0.698910 1.368272
|
|
15 (B3U)--O -0.645238 1.208346
|
|
16 (B2U)--O -0.562920 1.804414
|
|
17 (B1U)--O -0.531837 2.147726
|
|
18 (AG)--O -0.524718 1.824273
|
|
19 (B1G)--O -0.494740 1.520271
|
|
20 (B2G)--O -0.433141 1.294870
|
|
21 (B3G)--O -0.416195 2.172482
|
|
22 (AU)--V 0.035234 1.824348
|
|
23 (B3U)--V 0.085765 1.438911
|
|
24 (B1U)--V 0.204981 0.612724
|
|
25 (AG)--V 0.205132 0.641099
|
|
26 (B2G)--V 0.293657 1.911716
|
|
27 (B3G)--V 0.325884 1.660355
|
|
28 (AG)--V 0.353526 1.657892
|
|
29 (B2U)--V 0.433271 1.133510
|
|
30 (B1U)--V 0.482675 2.380637
|
|
31 (B1U)--V 0.513205 1.898162
|
|
32 (B3G)--V 0.606188 2.270439
|
|
33 (B3U)--V 0.646460 1.965619
|
|
34 (B2G)--V 0.684359 1.965246
|
|
35 (AG)--V 0.691377 2.149893
|
|
36 (B2U)--V 0.692705 2.661543
|
|
37 (AG)--V 0.724781 2.197325
|
|
38 (B1U)--V 0.832016 2.612587
|
|
39 (B2U)--V 0.872111 2.086775
|
|
40 (B3G)--V 0.898481 3.183945
|
|
41 (B1U)--V 0.913528 3.076833
|
|
42 (AG)--V 0.914008 2.398543
|
|
43 (AG)--V 0.963592 2.151961
|
|
44 (B1U)--V 0.973735 2.060135
|
|
45 (B1G)--V 0.977976 2.750579
|
|
46 (B3G)--V 1.026374 2.371511
|
|
47 (B3U)--V 1.035639 2.931376
|
|
48 (AU)--V 1.069042 2.935656
|
|
49 (AG)--V 1.093922 2.202717
|
|
50 (B1U)--V 1.096387 2.725228
|
|
51 (B2U)--V 1.138721 2.373524
|
|
52 (B3U)--V 1.160992 1.837025
|
|
53 (B2G)--V 1.176804 2.951337
|
|
54 (B1G)--V 1.279040 2.168425
|
|
55 (B2G)--V 1.292134 1.914458
|
|
56 (B3G)--V 1.350117 2.924321
|
|
57 (B1U)--V 1.382330 2.151257
|
|
58 (AU)--V 1.474876 2.325529
|
|
59 (B2U)--V 1.543690 2.990595
|
|
60 (AG)--V 1.576008 2.626899
|
|
61 (AG)--V 1.622255 2.496371
|
|
62 (B3G)--V 1.663829 2.847807
|
|
63 (B3U)--V 1.690468 2.558928
|
|
64 (B2U)--V 1.725189 2.623889
|
|
65 (B1G)--V 1.788330 2.804668
|
|
66 (B3G)--V 1.796877 2.955500
|
|
67 (B2U)--V 1.863549 3.473201
|
|
68 (AG)--V 1.894851 3.255747
|
|
69 (B1U)--V 1.898837 2.803451
|
|
70 (B2G)--V 1.979726 2.579025
|
|
71 (B3U)--V 1.983119 2.708508
|
|
72 (B1U)--V 2.024064 3.369052
|
|
73 (B1U)--V 2.182533 3.622306
|
|
74 (B2U)--V 2.316771 3.521103
|
|
75 (B3U)--V 2.364415 3.202882
|
|
76 (AG)--V 2.365524 3.690919
|
|
77 (B3G)--V 2.412894 3.997689
|
|
78 (B1G)--V 2.446662 3.361301
|
|
79 (AU)--V 2.519076 3.410121
|
|
80 (B2G)--V 2.552651 3.549031
|
|
81 (AG)--V 2.607741 4.357379
|
|
82 (B2U)--V 2.638352 4.264153
|
|
83 (B1U)--V 2.665355 4.269746
|
|
84 (B3G)--V 2.754438 3.911267
|
|
85 (AG)--V 2.769968 4.471897
|
|
86 (B2G)--V 2.813408 3.743570
|
|
87 (AU)--V 3.008577 3.963912
|
|
88 (B2U)--V 3.011147 4.522327
|
|
89 (AG)--V 3.080338 4.495459
|
|
90 (B1U)--V 3.108690 4.466776
|
|
91 (B1U)--V 3.201884 4.865156
|
|
92 (B3G)--V 3.221412 4.736350
|
|
93 (B3G)--V 3.431041 5.007556
|
|
94 (B1U)--V 3.765135 5.119809
|
|
Total kinetic energy from orbitals= 2.941834373279D+02
|
|
Leave Link 601 at Thu Nov 5 22:16:08 2020, MaxMem= 16106127360 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C2H2N4\LOOS\05-Nov-2020\0\\#p
|
|
MP5/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605433129\C
|
|
,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1.19421137
|
|
31,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942113731,0
|
|
.,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\Version=E
|
|
S64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP3=-295.5
|
|
152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDTQ=-295.5743134\MP5=-295
|
|
.5600125\PUHF=-294.6157431\PMP2-0=-295.5116661\PMP3-0=-295.5152\S2=0.\
|
|
S2-1=0.\S2A=0.\RMSD=2.273e-09\PG=D02H [C2"(H1C1.C1H1),SG(N4)]\\@
|
|
|
|
|
|
HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.
|
|
Job cpu time: 0 days 12 hours 15 minutes 45.7 seconds.
|
|
File lengths (MBytes): RWF= 50147 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Nov 5 22:16:08 2020.
|