3899 lines
250 KiB
Plaintext
3899 lines
250 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SO2.inp
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Output=SO2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7668.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7669.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:48:56 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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S
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O 1 SO
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O 1 SO 2 OSO
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Variables:
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SO 1.44255
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OSO 119.22405
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NAtoms= 3 NQM= 3 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
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IAtWgt= 32 16 16
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AtmWgt= 31.9720718 15.9949146 15.9949146
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NucSpn= 0 0 0
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000
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AtZNuc= 16.0000000 8.0000000 8.0000000
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Leave Link 101 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.442554
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3 8 0 1.258942 0.000000 -0.704292
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 S 0.000000
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2 O 1.442554 0.000000
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3 O 1.442554 2.488752 0.000000
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Stoichiometry O2S
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Framework group C2V[C2(S),SGV(O2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.364860
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2 8 0 0.000000 1.244376 -0.364860
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3 8 0 0.000000 -1.244376 -0.364860
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---------------------------------------------------------------------
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Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
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Leave Link 202 at Fri Apr 5 16:48:56 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 14 primitive shells out of 103 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
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0.1570000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503
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0.5070000000D-01 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503
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0.3990000000D-01 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503
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0.4790000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503
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0.1520000000D+00 0.1000000000D+01
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Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 2.351529695114 -0.689485531503
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 2.351529695114 -0.689485531503
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.351529695114 -0.689485531503
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 2.351529695114 -0.689485531503
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 2.351529695114 -0.689485531503
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 2.351529695114 -0.689485531503
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 2.351529695114 -0.689485531503
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 2.351529695114 -0.689485531503
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 2.351529695114 -0.689485531503
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0.3320000000D+00 0.1000000000D+01
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Atom O3 Shell 21 S 7 bf 51 - 51 0.000000000000 -2.351529695114 -0.689485531503
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O3 Shell 22 S 7 bf 52 - 52 0.000000000000 -2.351529695114 -0.689485531503
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O3 Shell 23 S 1 bf 53 - 53 0.000000000000 -2.351529695114 -0.689485531503
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0.3023000000D+00 0.1000000000D+01
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Atom O3 Shell 24 S 1 bf 54 - 54 0.000000000000 -2.351529695114 -0.689485531503
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0.7896000000D-01 0.1000000000D+01
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Atom O3 Shell 25 P 3 bf 55 - 57 0.000000000000 -2.351529695114 -0.689485531503
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O3 Shell 26 P 1 bf 58 - 60 0.000000000000 -2.351529695114 -0.689485531503
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0.2753000000D+00 0.1000000000D+01
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Atom O3 Shell 27 P 1 bf 61 - 63 0.000000000000 -2.351529695114 -0.689485531503
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0.6856000000D-01 0.1000000000D+01
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Atom O3 Shell 28 D 1 bf 64 - 68 0.000000000000 -2.351529695114 -0.689485531503
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0.1185000000D+01 0.1000000000D+01
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Atom O3 Shell 29 D 1 bf 69 - 73 0.000000000000 -2.351529695114 -0.689485531503
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0.3320000000D+00 0.1000000000D+01
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There are 33 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 9 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 29 symmetry adapted basis functions of A1 symmetry.
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There are 9 symmetry adapted basis functions of A2 symmetry.
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There are 13 symmetry adapted basis functions of B1 symmetry.
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There are 22 symmetry adapted basis functions of B2 symmetry.
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73 basis functions, 167 primitive gaussians, 79 cartesian basis functions
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16 alpha electrons 16 beta electrons
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nuclear repulsion energy 107.5175357906 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 73 RedAO= T EigKep= 3.13D-03 NBF= 29 9 13 22
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NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 29 9 13 22
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Leave Link 302 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -546.907671970272
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
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(B2) (A1) (B1) (A2) (B2) (A1)
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Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2)
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(B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
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(B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2)
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(B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
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(B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
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(B2) (B1) (A1) (A2) (B2) (A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 16:48:57 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4635614.
|
|
IVT= 38501 IEndB= 38501 NGot= 33554432 MDV= 31627175
|
|
LenX= 31627175 LenY= 31620493
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -547.043561945057
|
|
DIIS: error= 5.89D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -547.043561945057 IErMin= 1 ErrMin= 5.89D-02
|
|
ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01
|
|
IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.411 Goal= None Shift= 0.000
|
|
GapD= 0.411 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.40D-03 MaxDP=1.21D-01 OVMax= 1.94D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -547.107648568456 Delta-E= -0.064086623399 Rises=F Damp=F
|
|
DIIS: error= 4.05D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -547.107648568456 IErMin= 2 ErrMin= 4.05D-02
|
|
ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 2.78D-01
|
|
IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
|
|
Coeff-Com: 0.394D+00 0.606D+00
|
|
Coeff-En: 0.342D+00 0.658D+00
|
|
Coeff: 0.373D+00 0.627D+00
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=3.65D-03 MaxDP=5.99D-02 DE=-6.41D-02 OVMax= 1.01D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -547.202553517780 Delta-E= -0.094904949324 Rises=F Damp=F
|
|
DIIS: error= 9.52D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -547.202553517780 IErMin= 3 ErrMin= 9.52D-03
|
|
ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.31D-01
|
|
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
|
|
Coeff-Com: -0.363D-01 0.106D+00 0.930D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.328D-01 0.960D-01 0.937D+00
|
|
Gap= 0.490 Goal= None Shift= 0.000
|
|
RMSDP=6.69D-04 MaxDP=1.28D-02 DE=-9.49D-02 OVMax= 1.85D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -547.205691351416 Delta-E= -0.003137833636 Rises=F Damp=F
|
|
DIIS: error= 1.31D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -547.205691351416 IErMin= 4 ErrMin= 1.31D-03
|
|
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 3.75D-03
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
|
|
Coeff-Com: 0.482D-02-0.519D-01-0.260D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.475D-02-0.512D-01-0.256D+00 0.130D+01
|
|
Gap= 0.493 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-3.14D-03 OVMax= 5.97D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -547.205857885267 Delta-E= -0.000166533851 Rises=F Damp=F
|
|
DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -547.205857885267 IErMin= 5 ErrMin= 2.73D-04
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|
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 6.71D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
|
|
Coeff-Com: 0.255D-02-0.173D-02-0.356D-01-0.183D+00 0.122D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.254D-02-0.172D-02-0.355D-01-0.183D+00 0.122D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=6.26D-05 MaxDP=8.40D-04 DE=-1.67D-04 OVMax= 2.23D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -547.205875067954 Delta-E= -0.000017182687 Rises=F Damp=F
|
|
DIIS: error= 8.52D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -547.205875067954 IErMin= 6 ErrMin= 8.52D-05
|
|
ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.85D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01
|
|
Coeff: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=2.01D-05 MaxDP=3.44D-04 DE=-1.72D-05 OVMax= 7.20D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -547.205876563827 Delta-E= -0.000001495873 Rises=F Damp=F
|
|
DIIS: error= 1.32D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -547.205876563827 IErMin= 7 ErrMin= 1.32D-05
|
|
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.48D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00
|
|
Coeff-Com: 0.118D+01
|
|
Coeff: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00
|
|
Coeff: 0.118D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=3.72D-06 MaxDP=7.01D-05 DE=-1.50D-06 OVMax= 8.79D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -547.205876600984 Delta-E= -0.000000037157 Rises=F Damp=F
|
|
DIIS: error= 3.18D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -547.205876600984 IErMin= 8 ErrMin= 3.18D-06
|
|
ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.62D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01
|
|
Coeff-Com: -0.196D+00 0.120D+01
|
|
Coeff: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01
|
|
Coeff: -0.196D+00 0.120D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=6.14D-07 MaxDP=8.40D-06 DE=-3.72D-08 OVMax= 1.89D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -547.205876602421 Delta-E= -0.000000001437 Rises=F Damp=F
|
|
DIIS: error= 4.58D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -547.205876602421 IErMin= 9 ErrMin= 4.58D-07
|
|
ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.31D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02
|
|
Coeff-Com: 0.108D-01-0.274D+00 0.126D+01
|
|
Coeff: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02
|
|
Coeff: 0.108D-01-0.274D+00 0.126D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=1.27D-07 MaxDP=2.23D-06 DE=-1.44D-09 OVMax= 4.67D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -547.205876602486 Delta-E= -0.000000000065 Rises=F Damp=F
|
|
DIIS: error= 1.28D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -547.205876602486 IErMin=10 ErrMin= 1.28D-07
|
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.79D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02
|
|
Coeff-Com: 0.434D-02 0.526D-01-0.512D+00 0.146D+01
|
|
Coeff: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02
|
|
Coeff: 0.434D-02 0.526D-01-0.512D+00 0.146D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=4.90D-08 MaxDP=7.49D-07 DE=-6.53D-11 OVMax= 1.29D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -547.205876602491 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 3.74D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -547.205876602491 IErMin=11 ErrMin= 3.74D-08
|
|
ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.51D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04
|
|
Coeff-Com: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01
|
|
Coeff: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04
|
|
Coeff: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-08 MaxDP=2.02D-07 DE=-5.34D-12 OVMax= 2.89D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -547.205876602494 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.14D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -547.205876602494 IErMin=12 ErrMin= 1.14D-08
|
|
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-15 BMatP= 1.25D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03
|
|
Coeff-Com: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01
|
|
Coeff: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03
|
|
Coeff: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01
|
|
Gap= 0.494 Goal= None Shift= 0.000
|
|
RMSDP=3.77D-09 MaxDP=6.83D-08 DE=-2.61D-12 OVMax= 9.09D-08
|
|
|
|
SCF Done: E(ROHF) = -547.205876602 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.38D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.467853228558D+02 PE=-1.514858153601D+03 EE= 3.133494183524D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:48:58 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 7.35D-06
|
|
Largest core mixing into a valence orbital is 5.77D-06
|
|
Largest valence mixing into a core orbital is 7.35D-06
|
|
Largest core mixing into a valence orbital is 5.77D-06
|
|
Range of M.O.s used for correlation: 2 73
|
|
NBasis= 73 NAE= 16 NBE= 16 NFC= 1 NFV= 0
|
|
NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57
|
|
Singles contribution to E2= -0.6489804981D-15
|
|
Leave Link 801 at Fri Apr 5 16:48:59 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 15 LenV= 33260346
|
|
LASXX= 606404 LTotXX= 606404 LenRXX= 1271207
|
|
LTotAB= 664803 MaxLAS= 2083320 LenRXY= 0
|
|
NonZer= 1877611 LenScr= 3276800 LnRSAI= 2083320
|
|
LnScr1= 3604480 LExtra= 0 Total= 10235807
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 15.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 15 LenV= 33260346
|
|
LASXX= 606404 LTotXX= 606404 LenRXX= 1021268
|
|
LTotAB= 414864 MaxLAS= 2083320 LenRXY= 0
|
|
NonZer= 1627672 LenScr= 2949120 LnRSAI= 2083320
|
|
LnScr1= 3604480 LExtra= 0 Total= 9658188
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 15.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.2734787492D-01 E2= -0.8010985686D-01
|
|
alpha-beta T2 = 0.1372333349D+00 E2= -0.4098775277D+00
|
|
beta-beta T2 = 0.2734787492D-01 E2= -0.8010985686D-01
|
|
ANorm= 0.1091755048D+01
|
|
E2 = -0.5700972415D+00 EUMP2 = -0.54777597384395D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.54720587660D+03 E(PMP2)= -0.54777597384D+03
|
|
Leave Link 804 at Fri Apr 5 16:49:02 2019, MaxMem= 33554432 cpu: 2.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4598553.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
MP4(R+Q)= -0.57461494D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.9486930D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5571212784
|
|
E3= 0.19024337D-01 EROMP3= -0.54775694951D+03
|
|
E4(SDQ)= -0.17682497D-01 ROMP4(SDQ)= -0.54777463200D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.55681905 E(Corr)= -547.76269566
|
|
NORM(A)= 0.10859603D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 9.7133493D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5503568495
|
|
DE(Corr)= -0.53826048 E(CORR)= -547.74413708 Delta= 1.86D-02
|
|
NORM(A)= 0.10834595D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 5.8801808D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5589681899
|
|
DE(Corr)= -0.54763757 E(CORR)= -547.75351418 Delta=-9.38D-03
|
|
NORM(A)= 0.10878134D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 5.3858226D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5647698458
|
|
DE(Corr)= -0.54884484 E(CORR)= -547.75472144 Delta=-1.21D-03
|
|
NORM(A)= 0.11056823D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 3.1106179D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5637316525
|
|
DE(Corr)= -0.57128034 E(CORR)= -547.77715694 Delta=-2.24D-02
|
|
NORM(A)= 0.10985377D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 5.1517381D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5637028928
|
|
DE(Corr)= -0.56235836 E(CORR)= -547.76823496 Delta= 8.92D-03
|
|
NORM(A)= 0.10998739D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 6.2942263D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5637426336
|
|
DE(Corr)= -0.56375680 E(CORR)= -547.76963340 Delta=-1.40D-03
|
|
NORM(A)= 0.11000028D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 2.2130323D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5637517449
|
|
DE(Corr)= -0.56375050 E(CORR)= -547.76962710 Delta= 6.30D-06
|
|
NORM(A)= 0.11000157D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 8.6150245D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5637458990
|
|
DE(Corr)= -0.56374037 E(CORR)= -547.76961698 Delta= 1.01D-05
|
|
NORM(A)= 0.11000184D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 2.8202558D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5637454459
|
|
DE(Corr)= -0.56374816 E(CORR)= -547.76962476 Delta=-7.78D-06
|
|
NORM(A)= 0.11000162D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 1.2316793D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5637459034
|
|
DE(Corr)= -0.56374528 E(CORR)= -547.76962188 Delta= 2.88D-06
|
|
NORM(A)= 0.11000162D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 4.0728367D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5637458018
|
|
DE(Corr)= -0.56374591 E(CORR)= -547.76962252 Delta=-6.36D-07
|
|
NORM(A)= 0.11000163D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 1.7744877D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5637461222
|
|
DE(Corr)= -0.56374604 E(CORR)= -547.76962264 Delta=-1.22D-07
|
|
NORM(A)= 0.11000166D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 660
|
|
NAB= 225 NAA= 105 NBB= 105.
|
|
Norm of the A-vectors is 7.6096616D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5637460678
|
|
DE(Corr)= -0.56374605 E(CORR)= -547.76962265 Delta=-1.21D-08
|
|
NORM(A)= 0.11000168D+01
|
|
CI/CC converged in 14 iterations to DelEn=-1.21D-08 Conv= 1.00D-07 ErrA1= 7.61D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.82D-02
|
|
Time for triples= 141.85 seconds.
|
|
T4(CCSD)= -0.28397473D-01
|
|
T5(CCSD)= 0.27354470D-02
|
|
CCSD(T)= -0.54779528468D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:57:49 2019, MaxMem= 33554432 cpu: 193.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1)
|
|
(B2) (A1) (B1) (B2) (A2) (A1)
|
|
Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1)
|
|
(B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
|
|
(B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2)
|
|
(A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1)
|
|
(A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
|
|
(B2) (B1) (A1) (A2) (B2) (A1) (B2)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883
|
|
Alpha occ. eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958
|
|
Alpha occ. eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816
|
|
Alpha occ. eigenvalues -- -0.49297
|
|
Alpha virt. eigenvalues -- 0.00106 0.08128 0.08334 0.08367 0.09530
|
|
Alpha virt. eigenvalues -- 0.20208 0.21174 0.22000 0.22869 0.25779
|
|
Alpha virt. eigenvalues -- 0.26185 0.26653 0.29738 0.37699 0.39454
|
|
Alpha virt. eigenvalues -- 0.42350 0.48431 0.48751 0.59447 0.67629
|
|
Alpha virt. eigenvalues -- 0.71501 0.74338 0.82154 0.91776 0.94788
|
|
Alpha virt. eigenvalues -- 0.97798 1.00729 1.02732 1.04356 1.04415
|
|
Alpha virt. eigenvalues -- 1.07040 1.21894 1.22567 1.27506 1.29152
|
|
Alpha virt. eigenvalues -- 1.33628 1.38788 1.53030 1.55050 1.60789
|
|
Alpha virt. eigenvalues -- 1.61013 1.62495 1.74027 1.82439 1.88297
|
|
Alpha virt. eigenvalues -- 2.82241 2.96413 3.54241 3.56224 3.58677
|
|
Alpha virt. eigenvalues -- 3.59448 3.61681 3.63190 3.64379 3.69237
|
|
Alpha virt. eigenvalues -- 3.70670 3.84171
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883
|
|
1 1 S 1S 1.00128 0.00000 0.00001 -0.27485 0.00000
|
|
2 2S -0.00441 0.00000 -0.00010 1.03713 0.00000
|
|
3 3S 0.00112 0.00000 0.00013 0.03937 0.00000
|
|
4 4S -0.00060 0.00000 0.00970 -0.01671 0.00000
|
|
5 5S -0.00003 0.00000 0.00269 -0.00192 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00007 0.00000 0.00000 0.99647
|
|
8 6PZ -0.00007 0.00000 0.00012 -0.00918 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00123 0.00000 0.00000 0.01014
|
|
11 7PZ -0.00012 0.00000 -0.00132 -0.00366 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00659 0.00000 0.00000 -0.00133
|
|
14 8PZ 0.00004 0.00000 -0.00376 0.00239 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00031 0.00000 0.00000 -0.00016
|
|
17 9PZ 0.00000 0.00000 -0.00014 -0.00002 0.00000
|
|
18 10D 0 -0.00004 0.00000 -0.00006 -0.00066 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00030 0.00000 0.00000 -0.00116
|
|
21 10D+2 -0.00011 0.00000 -0.00055 -0.00179 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 0.00000 -0.00002 0.00053 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00243 0.00000 0.00000 0.00066
|
|
26 11D+2 0.00007 0.00000 -0.00147 0.00171 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00001 0.70518 0.70520 -0.00019 -0.00064
|
|
29 2S 0.00005 0.01167 0.01179 0.00079 0.00068
|
|
30 3S -0.00013 -0.00696 -0.00699 -0.00074 0.00085
|
|
31 4S 0.00009 -0.00310 -0.00271 0.00319 0.00077
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00002 -0.00108 -0.00110 -0.00027 -0.00105
|
|
34 5PZ -0.00001 0.00056 0.00057 0.00017 0.00076
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00015 0.00236 0.00316 0.00200 -0.00027
|
|
37 6PZ -0.00010 -0.00139 -0.00156 -0.00128 0.00027
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY -0.00005 0.00085 0.00054 -0.00122 -0.00015
|
|
40 7PZ 0.00005 -0.00037 -0.00028 0.00112 0.00002
|
|
41 8D 0 0.00000 0.00003 0.00008 -0.00007 0.00001
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00002 -0.00006 -0.00004 -0.00014 -0.00058
|
|
44 8D+2 0.00002 -0.00009 -0.00011 -0.00010 -0.00039
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00000 0.00014 0.00012 0.00019 0.00008
|
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 9D-1 0.00011 0.00055 0.00062 0.00175 -0.00005
|
|
49 9D+2 0.00007 0.00026 0.00072 0.00123 0.00006
|
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 3 O 1S 0.00001 -0.70518 0.70520 -0.00019 0.00064
|
|
52 2S 0.00005 -0.01167 0.01179 0.00079 -0.00068
|
|
53 3S -0.00013 0.00696 -0.00699 -0.00074 -0.00085
|
|
54 4S 0.00009 0.00310 -0.00271 0.00319 -0.00077
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00002 -0.00108 0.00110 0.00027 -0.00105
|
|
57 5PZ -0.00001 -0.00056 0.00057 0.00017 -0.00076
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY -0.00015 0.00236 -0.00316 -0.00200 -0.00027
|
|
60 6PZ -0.00010 0.00139 -0.00156 -0.00128 -0.00027
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00005 0.00085 -0.00054 0.00122 -0.00015
|
|
63 7PZ 0.00005 0.00037 -0.00028 0.00112 -0.00002
|
|
64 8D 0 0.00000 -0.00003 0.00008 -0.00007 -0.00001
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 -0.00002 -0.00006 0.00004 0.00014 -0.00058
|
|
67 8D+2 0.00002 0.00009 -0.00011 -0.00010 0.00039
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.00014 0.00012 0.00019 -0.00008
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.00011 0.00055 -0.00062 -0.00175 -0.00005
|
|
72 9D+2 0.00007 -0.00026 0.00072 0.00123 -0.00006
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(B1)--O (A1)--O (A1)--O (B2)--O (A1)--O
|
|
Eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958
|
|
1 1 S 1S 0.00000 -0.00283 0.04614 0.00000 0.05991
|
|
2 2S 0.00000 0.01029 -0.15645 0.00000 -0.20358
|
|
3 3S 0.00000 -0.00195 0.30346 0.00000 0.42969
|
|
4 4S 0.00000 0.00525 0.00658 0.00000 0.35230
|
|
5 5S 0.00000 0.00159 -0.06820 0.00000 0.01205
|
|
6 6PX 0.99656 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.12308 0.00000
|
|
8 6PZ 0.00000 0.99700 0.05931 0.00000 -0.03443
|
|
9 7PX 0.01046 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.24088 0.00000
|
|
11 7PZ 0.00000 0.00834 -0.10296 0.00000 0.07537
|
|
12 8PX -0.00072 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.01968 0.00000
|
|
14 8PZ 0.00000 -0.00124 0.05314 0.00000 0.05964
|
|
15 9PX -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00779 0.00000
|
|
17 9PZ 0.00000 -0.00040 0.00971 0.00000 -0.00062
|
|
18 10D 0 0.00000 -0.00085 -0.00912 0.00000 -0.00072
|
|
19 10D+1 -0.00060 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.08792 0.00000
|
|
21 10D+2 0.00000 -0.00048 -0.04479 0.00000 0.00035
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00037 -0.00158 0.00000 0.00852
|
|
24 11D+1 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.03365 0.00000
|
|
26 11D+2 0.00000 -0.00041 0.03068 0.00000 0.01449
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.00039 -0.12878 -0.14848 0.09358
|
|
29 2S 0.00000 -0.00017 0.25989 0.31024 -0.20900
|
|
30 3S 0.00000 -0.00166 0.31019 0.34402 -0.29358
|
|
31 4S 0.00000 -0.00193 0.06022 0.03156 -0.04337
|
|
32 5PX 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00078 -0.08892 -0.06637 -0.16978
|
|
34 5PZ 0.00000 -0.00015 0.04707 0.04978 0.12877
|
|
35 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00117 -0.06726 -0.03056 -0.07754
|
|
37 6PZ 0.00000 -0.00067 0.03081 0.02511 0.06292
|
|
38 7PX 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00047 -0.00383 -0.00204 0.00307
|
|
40 7PZ 0.00000 -0.00016 -0.00037 -0.00321 -0.00342
|
|
41 8D 0 0.00000 0.00018 -0.00276 0.00010 -0.00072
|
|
42 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00026 -0.01051 -0.00852 -0.00912
|
|
44 8D+2 0.00000 0.00035 -0.01024 -0.00605 -0.00617
|
|
45 8D-2 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00000 -0.00006 -0.00494 0.00306 -0.00044
|
|
47 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
48 9D-1 0.00000 0.00028 -0.00434 -0.00054 -0.00431
|
|
49 9D+2 0.00000 0.00018 -0.00733 0.00362 -0.00013
|
|
50 9D-2 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
51 3 O 1S 0.00000 0.00039 -0.12878 0.14848 0.09358
|
|
52 2S 0.00000 -0.00017 0.25989 -0.31024 -0.20900
|
|
53 3S 0.00000 -0.00166 0.31019 -0.34402 -0.29358
|
|
54 4S 0.00000 -0.00193 0.06022 -0.03156 -0.04337
|
|
55 5PX 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00078 0.08892 -0.06637 0.16978
|
|
57 5PZ 0.00000 -0.00015 0.04707 -0.04978 0.12877
|
|
58 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 -0.00117 0.06726 -0.03056 0.07754
|
|
60 6PZ 0.00000 -0.00067 0.03081 -0.02511 0.06292
|
|
61 7PX 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -0.00047 0.00383 -0.00204 -0.00307
|
|
63 7PZ 0.00000 -0.00016 -0.00037 0.00321 -0.00342
|
|
64 8D 0 0.00000 0.00018 -0.00276 -0.00010 -0.00072
|
|
65 8D+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00026 0.01051 -0.00852 0.00912
|
|
67 8D+2 0.00000 0.00035 -0.01024 0.00605 -0.00617
|
|
68 8D-2 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 -0.00006 -0.00494 -0.00306 -0.00044
|
|
70 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.00028 0.00434 -0.00054 0.00431
|
|
72 9D+2 0.00000 0.00018 -0.00733 -0.00362 -0.00013
|
|
73 9D-2 -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(B2)--O (A1)--O (B1)--O (B2)--O (A2)--O
|
|
Eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816
|
|
1 1 S 1S 0.00000 0.00738 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.03316 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.04180 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.17381 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.01401 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.17168 0.00000 0.00000
|
|
7 6PY -0.15983 0.00000 0.00000 0.01268 0.00000
|
|
8 6PZ 0.00000 -0.16578 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.38813 0.00000 0.00000
|
|
10 7PY 0.38120 0.00000 0.00000 -0.04689 0.00000
|
|
11 7PZ 0.00000 0.37911 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.18340 0.00000 0.00000
|
|
13 8PY 0.09243 0.00000 0.00000 -0.05070 0.00000
|
|
14 8PZ 0.00000 0.13319 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.00446 0.00000 0.00000
|
|
16 9PY 0.00538 0.00000 0.00000 -0.00158 0.00000
|
|
17 9PZ 0.00000 -0.00853 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.06098 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05319 0.00000 0.00000
|
|
20 10D-1 -0.07750 0.00000 0.00000 0.12095 0.00000
|
|
21 10D+2 0.00000 -0.01422 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.13397
|
|
23 11D 0 0.00000 0.01920 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.01010 0.00000 0.00000
|
|
25 11D-1 0.01760 0.00000 0.00000 0.00031 0.00000
|
|
26 11D+2 0.00000 -0.00132 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01104
|
|
28 2 O 1S 0.05799 -0.02163 0.00000 -0.00398 0.00000
|
|
29 2S -0.13087 0.05253 0.00000 0.00790 0.00000
|
|
30 3S -0.22124 0.06266 0.00000 0.04428 0.00000
|
|
31 4S -0.07460 0.00980 0.00000 0.06455 0.00000
|
|
32 5PX 0.00000 0.00000 0.31522 0.00000 0.41989
|
|
33 5PY -0.25163 0.27735 0.00000 0.33160 0.00000
|
|
34 5PZ 0.27511 0.19402 0.00000 0.30548 0.00000
|
|
35 6PX 0.00000 0.00000 0.23109 0.00000 0.32856
|
|
36 6PY -0.11899 0.19180 0.00000 0.21871 0.00000
|
|
37 6PZ 0.15959 0.13364 0.00000 0.25507 0.00000
|
|
38 7PX 0.00000 0.00000 0.01767 0.00000 0.05780
|
|
39 7PY 0.00233 0.01279 0.00000 0.00853 0.00000
|
|
40 7PZ 0.00005 0.01509 0.00000 0.04837 0.00000
|
|
41 8D 0 0.00225 0.01244 0.00000 0.01142 0.00000
|
|
42 8D+1 0.00000 0.00000 0.00880 0.00000 0.00848
|
|
43 8D-1 -0.01441 -0.00184 0.00000 -0.00355 0.00000
|
|
44 8D+2 -0.00713 0.01212 0.00000 0.00830 0.00000
|
|
45 8D-2 0.00000 0.00000 -0.01599 0.00000 -0.01349
|
|
46 9D 0 0.01015 0.01629 0.00000 0.02857 0.00000
|
|
47 9D+1 0.00000 0.00000 0.01824 0.00000 0.01763
|
|
48 9D-1 -0.00517 -0.00487 0.00000 -0.01850 0.00000
|
|
49 9D+2 0.00610 0.01326 0.00000 0.01425 0.00000
|
|
50 9D-2 0.00000 0.00000 -0.02975 0.00000 -0.03004
|
|
51 3 O 1S -0.05799 -0.02163 0.00000 0.00398 0.00000
|
|
52 2S 0.13087 0.05253 0.00000 -0.00790 0.00000
|
|
53 3S 0.22124 0.06266 0.00000 -0.04428 0.00000
|
|
54 4S 0.07460 0.00980 0.00000 -0.06455 0.00000
|
|
55 5PX 0.00000 0.00000 0.31522 0.00000 -0.41989
|
|
56 5PY -0.25163 -0.27735 0.00000 0.33160 0.00000
|
|
57 5PZ -0.27511 0.19402 0.00000 -0.30548 0.00000
|
|
58 6PX 0.00000 0.00000 0.23109 0.00000 -0.32856
|
|
59 6PY -0.11899 -0.19180 0.00000 0.21871 0.00000
|
|
60 6PZ -0.15959 0.13364 0.00000 -0.25507 0.00000
|
|
61 7PX 0.00000 0.00000 0.01767 0.00000 -0.05780
|
|
62 7PY 0.00233 -0.01279 0.00000 0.00853 0.00000
|
|
63 7PZ -0.00005 0.01509 0.00000 -0.04837 0.00000
|
|
64 8D 0 -0.00225 0.01244 0.00000 -0.01142 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00880 0.00000 -0.00848
|
|
66 8D-1 -0.01441 0.00184 0.00000 -0.00355 0.00000
|
|
67 8D+2 0.00713 0.01212 0.00000 -0.00830 0.00000
|
|
68 8D-2 0.00000 0.00000 0.01599 0.00000 -0.01349
|
|
69 9D 0 -0.01015 0.01629 0.00000 -0.02857 0.00000
|
|
70 9D+1 0.00000 0.00000 0.01824 0.00000 -0.01763
|
|
71 9D-1 -0.00517 0.00487 0.00000 -0.01850 0.00000
|
|
72 9D+2 -0.00610 0.01326 0.00000 -0.01425 0.00000
|
|
73 9D-2 0.00000 0.00000 0.02975 0.00000 -0.03004
|
|
16 17 18 19 20
|
|
(A1)--O (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- -0.49297 0.00106 0.08128 0.08334 0.08367
|
|
1 1 S 1S -0.02234 0.00000 0.00707 -0.01354 0.00000
|
|
2 2S 0.08946 0.00000 -0.05159 0.01280 0.00000
|
|
3 3S -0.14563 0.00000 0.01336 -0.15424 0.00000
|
|
4 4S -0.34563 0.00000 0.62482 0.50924 0.00000
|
|
5 5S -0.07814 0.00000 2.17070 4.03118 0.00000
|
|
6 6PX 0.00000 -0.18085 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02551
|
|
8 6PZ 0.13701 0.00000 0.00824 0.05573 0.00000
|
|
9 7PX 0.00000 0.43797 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.06922
|
|
11 7PZ -0.33982 0.00000 -0.03200 -0.13869 0.00000
|
|
12 8PX 0.00000 0.60707 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.75435
|
|
14 8PZ -0.19052 0.00000 -0.29718 -0.75575 0.00000
|
|
15 9PX 0.00000 0.53332 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 2.11489
|
|
17 9PZ -0.02152 0.00000 -1.90504 -0.00296 0.00000
|
|
18 10D 0 -0.09154 0.00000 -0.04115 -0.00138 0.00000
|
|
19 10D+1 0.00000 0.06999 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01676
|
|
21 10D+2 -0.13569 0.00000 0.03191 -0.01132 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.02300 0.00000 0.03450 -0.07235 0.00000
|
|
24 11D+1 0.00000 0.04998 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.19180
|
|
26 11D+2 -0.01396 0.00000 -0.02562 -0.13339 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S -0.00376 0.00000 0.01998 0.01793 0.02086
|
|
29 2S 0.00703 0.00000 -0.04811 -0.02486 -0.03961
|
|
30 3S 0.00550 0.00000 -0.10566 -0.18290 -0.20745
|
|
31 4S -0.02013 0.00000 -1.44779 -1.89347 -1.82242
|
|
32 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000
|
|
33 5PY -0.06754 0.00000 0.05301 -0.01856 -0.03669
|
|
34 5PZ 0.36803 0.00000 0.02836 0.04780 -0.05537
|
|
35 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000
|
|
36 6PY -0.03169 0.00000 0.14135 0.12525 0.10078
|
|
37 6PZ 0.25838 0.00000 -0.02607 -0.01979 -0.12174
|
|
38 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000
|
|
39 7PY 0.01345 0.00000 0.37285 0.55574 0.14228
|
|
40 7PZ 0.04073 0.00000 0.23470 -0.40775 -0.36073
|
|
41 8D 0 0.00302 0.00000 -0.00137 -0.00210 -0.00027
|
|
42 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000
|
|
43 8D-1 -0.01008 0.00000 0.00072 0.00039 0.00038
|
|
44 8D+2 -0.00394 0.00000 0.00115 -0.00151 0.00129
|
|
45 8D-2 0.00000 -0.00185 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00282 0.00000 0.01176 0.00630 0.00041
|
|
47 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.00313 0.00000 0.00682 0.03059 0.02142
|
|
49 9D+2 0.00117 0.00000 0.02710 0.03591 0.00350
|
|
50 9D-2 0.00000 0.01649 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.00376 0.00000 0.01998 0.01793 -0.02086
|
|
52 2S 0.00703 0.00000 -0.04811 -0.02486 0.03961
|
|
53 3S 0.00550 0.00000 -0.10566 -0.18290 0.20745
|
|
54 4S -0.02013 0.00000 -1.44779 -1.89347 1.82242
|
|
55 5PX 0.00000 -0.29136 0.00000 0.00000 0.00000
|
|
56 5PY 0.06754 0.00000 -0.05301 0.01856 -0.03669
|
|
57 5PZ 0.36803 0.00000 0.02836 0.04780 0.05537
|
|
58 6PX 0.00000 -0.28658 0.00000 0.00000 0.00000
|
|
59 6PY 0.03169 0.00000 -0.14135 -0.12525 0.10078
|
|
60 6PZ 0.25838 0.00000 -0.02607 -0.01979 0.12174
|
|
61 7PX 0.00000 -0.30179 0.00000 0.00000 0.00000
|
|
62 7PY -0.01345 0.00000 -0.37285 -0.55574 0.14228
|
|
63 7PZ 0.04073 0.00000 0.23470 -0.40775 0.36073
|
|
64 8D 0 0.00302 0.00000 -0.00137 -0.00210 0.00027
|
|
65 8D+1 0.00000 0.00313 0.00000 0.00000 0.00000
|
|
66 8D-1 0.01008 0.00000 -0.00072 -0.00039 0.00038
|
|
67 8D+2 -0.00394 0.00000 0.00115 -0.00151 -0.00129
|
|
68 8D-2 0.00000 0.00185 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00282 0.00000 0.01176 0.00630 -0.00041
|
|
70 9D+1 0.00000 -0.01092 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00313 0.00000 -0.00682 -0.03059 0.02142
|
|
72 9D+2 0.00117 0.00000 0.02710 0.03591 -0.00350
|
|
73 9D-2 0.00000 -0.01649 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.09530 0.20208 0.21174 0.22000 0.22869
|
|
1 1 S 1S 0.00000 0.00000 -0.01113 0.01162 0.00000
|
|
2 2S 0.00000 0.00000 -0.00562 -0.08337 0.00000
|
|
3 3S 0.00000 0.00000 -0.15228 0.02628 0.00000
|
|
4 4S 0.00000 0.00000 0.93906 1.44915 0.00000
|
|
5 5S 0.00000 0.00000 2.00218 -0.05184 0.00000
|
|
6 6PX 0.09686 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00291 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.07788 0.00753 0.00000
|
|
9 7PX -0.22747 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.02018 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.16036 -0.04103 0.00000
|
|
12 8PX -0.45507 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -1.07734 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.35613 -0.35473 0.00000
|
|
15 9PX 1.57253 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.25064 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.12743 0.06344 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00944 0.02627 0.00000
|
|
19 10D+1 0.01564 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.13158 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.18160 -0.05115 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01129
|
|
23 11D 0 0.00000 0.00000 -0.03259 0.27593 0.00000
|
|
24 11D+1 -0.06266 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.21146 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.47392 0.09840 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26465
|
|
28 2 O 1S 0.00000 -0.00620 -0.02559 0.01244 0.00000
|
|
29 2S 0.00000 -0.02035 0.06714 -0.00541 0.00000
|
|
30 3S 0.00000 0.20425 0.10079 -0.12430 0.00000
|
|
31 4S 0.00000 1.97423 -1.46984 -0.11631 0.00000
|
|
32 5PX 0.05084 0.00000 0.00000 0.00000 -0.10610
|
|
33 5PY 0.00000 0.03156 -0.13765 -0.04504 0.00000
|
|
34 5PZ 0.00000 -0.10534 0.06293 -0.04482 0.00000
|
|
35 6PX 0.09078 0.00000 0.00000 0.00000 -0.18956
|
|
36 6PY 0.00000 -0.13447 -0.03312 0.00707 0.00000
|
|
37 6PZ 0.00000 -0.04699 -0.03605 -0.02828 0.00000
|
|
38 7PX -0.32469 0.00000 0.00000 0.00000 1.20067
|
|
39 7PY 0.00000 -1.58188 0.23410 1.06132 0.00000
|
|
40 7PZ 0.00000 0.94973 -0.97790 -0.10847 0.00000
|
|
41 8D 0 0.00000 -0.00040 0.01386 -0.00973 0.00000
|
|
42 8D+1 -0.00275 0.00000 0.00000 0.00000 -0.00918
|
|
43 8D-1 0.00000 0.01086 -0.01238 -0.00578 0.00000
|
|
44 8D+2 0.00000 0.00586 -0.00319 -0.01474 0.00000
|
|
45 8D-2 0.00404 0.00000 0.00000 0.00000 0.01367
|
|
46 9D 0 0.00000 -0.00571 -0.03051 0.04939 0.00000
|
|
47 9D+1 0.00277 0.00000 0.00000 0.00000 0.03483
|
|
48 9D-1 0.00000 -0.06095 0.06841 0.02564 0.00000
|
|
49 9D+2 0.00000 -0.04660 0.01183 0.05701 0.00000
|
|
50 9D-2 0.00369 0.00000 0.00000 0.00000 -0.02810
|
|
51 3 O 1S 0.00000 0.00620 -0.02559 0.01244 0.00000
|
|
52 2S 0.00000 0.02035 0.06714 -0.00541 0.00000
|
|
53 3S 0.00000 -0.20425 0.10079 -0.12430 0.00000
|
|
54 4S 0.00000 -1.97423 -1.46984 -0.11631 0.00000
|
|
55 5PX 0.05084 0.00000 0.00000 0.00000 0.10610
|
|
56 5PY 0.00000 0.03156 0.13765 0.04504 0.00000
|
|
57 5PZ 0.00000 0.10534 0.06293 -0.04482 0.00000
|
|
58 6PX 0.09078 0.00000 0.00000 0.00000 0.18956
|
|
59 6PY 0.00000 -0.13447 0.03312 -0.00707 0.00000
|
|
60 6PZ 0.00000 0.04699 -0.03605 -0.02828 0.00000
|
|
61 7PX -0.32469 0.00000 0.00000 0.00000 -1.20067
|
|
62 7PY 0.00000 -1.58188 -0.23410 -1.06132 0.00000
|
|
63 7PZ 0.00000 -0.94973 -0.97790 -0.10847 0.00000
|
|
64 8D 0 0.00000 0.00040 0.01386 -0.00973 0.00000
|
|
65 8D+1 -0.00275 0.00000 0.00000 0.00000 0.00918
|
|
66 8D-1 0.00000 0.01086 0.01238 0.00578 0.00000
|
|
67 8D+2 0.00000 -0.00586 -0.00319 -0.01474 0.00000
|
|
68 8D-2 -0.00404 0.00000 0.00000 0.00000 0.01367
|
|
69 9D 0 0.00000 0.00571 -0.03051 0.04939 0.00000
|
|
70 9D+1 0.00277 0.00000 0.00000 0.00000 -0.03483
|
|
71 9D-1 0.00000 -0.06095 -0.06841 -0.02564 0.00000
|
|
72 9D+2 0.00000 0.04660 0.01183 0.05701 0.00000
|
|
73 9D-2 -0.00369 0.00000 0.00000 0.00000 -0.02810
|
|
26 27 28 29 30
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.25779 0.26185 0.26653 0.29738 0.37699
|
|
1 1 S 1S 0.00000 0.00000 -0.02173 0.00000 0.01369
|
|
2 2S 0.00000 0.00000 0.09819 0.00000 -0.12967
|
|
3 3S 0.00000 0.00000 -0.13320 0.00000 -0.00707
|
|
4 4S 0.00000 0.00000 -0.73320 0.00000 3.02913
|
|
5 5S 0.00000 0.00000 2.18916 0.00000 5.21479
|
|
6 6PX 0.00908 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.11307 0.00000 0.03516 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06307 0.00000 0.01128
|
|
9 7PX -0.04402 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.26589 0.00000 -0.08902 0.00000
|
|
11 7PZ 0.00000 0.00000 0.16520 0.00000 -0.07814
|
|
12 8PX 0.36804 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.21478 0.00000 -0.10283 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.09168 0.00000 -1.18199
|
|
15 9PX 1.61951 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.85915 0.00000 2.29098 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.89012 0.00000 -0.79020
|
|
18 10D 0 0.00000 0.00000 0.03821 0.00000 -0.05326
|
|
19 10D+1 -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.20706 0.00000 -0.04642 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.12054 0.00000 -0.03901
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.40566 0.00000 -0.29757
|
|
24 11D+1 -0.11081 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.77391 0.00000 -0.08808 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.17422 0.00000 0.00773
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.04056 -0.03531 -0.01841 -0.03331
|
|
29 2S 0.00000 -0.11024 0.07343 0.03807 0.08080
|
|
30 3S 0.00000 -0.08145 0.27322 0.12748 0.32727
|
|
31 4S 0.00000 2.04484 -1.43569 -0.31913 -4.48435
|
|
32 5PX 0.14832 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.06135 -0.19245 0.04465 0.05200
|
|
34 5PZ 0.00000 -0.13237 -0.05670 0.11015 -0.07077
|
|
35 6PX 0.27669 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 -0.16468 -0.11460 0.18374 0.50025
|
|
37 6PZ 0.00000 -0.04880 -0.11443 0.22824 -0.33068
|
|
38 7PX -1.50062 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 -0.55680 0.18495 -1.83731 0.96602
|
|
40 7PZ 0.00000 -0.38024 1.08059 -1.04084 -0.53248
|
|
41 8D 0 0.00000 0.01227 -0.00484 0.00797 -0.00543
|
|
42 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 -0.00402 0.00837 -0.00441 -0.01229
|
|
44 8D+2 0.00000 0.00204 -0.00463 0.01055 -0.00609
|
|
45 8D-2 -0.01338 0.00000 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00000 -0.03672 0.04473 -0.01590 0.00503
|
|
47 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000
|
|
48 9D-1 0.00000 -0.01681 -0.03085 0.00556 0.07716
|
|
49 9D+2 0.00000 -0.00938 0.03436 -0.02160 0.10041
|
|
50 9D-2 0.04414 0.00000 0.00000 0.00000 0.00000
|
|
51 3 O 1S 0.00000 -0.04056 -0.03531 0.01841 -0.03331
|
|
52 2S 0.00000 0.11024 0.07343 -0.03807 0.08080
|
|
53 3S 0.00000 0.08145 0.27322 -0.12748 0.32727
|
|
54 4S 0.00000 -2.04484 -1.43569 0.31913 -4.48435
|
|
55 5PX 0.14832 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.06135 0.19245 0.04465 -0.05200
|
|
57 5PZ 0.00000 0.13237 -0.05670 -0.11015 -0.07077
|
|
58 6PX 0.27669 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 -0.16468 0.11460 0.18374 -0.50025
|
|
60 6PZ 0.00000 0.04880 -0.11443 -0.22824 -0.33068
|
|
61 7PX -1.50062 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 -0.55680 -0.18495 -1.83731 -0.96602
|
|
63 7PZ 0.00000 0.38024 1.08059 1.04084 -0.53248
|
|
64 8D 0 0.00000 -0.01227 -0.00484 -0.00797 -0.00543
|
|
65 8D+1 0.00790 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 -0.00402 -0.00837 -0.00441 0.01229
|
|
67 8D+2 0.00000 -0.00204 -0.00463 -0.01055 -0.00609
|
|
68 8D-2 0.01338 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.03672 0.04473 0.01590 0.00503
|
|
70 9D+1 -0.00534 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 -0.01681 0.03085 0.00556 -0.07716
|
|
72 9D+2 0.00000 0.00938 0.03436 0.02160 0.10041
|
|
73 9D-2 -0.04414 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.39454 0.42350 0.48431 0.48751 0.59447
|
|
1 1 S 1S 0.00000 0.00000 0.02394 0.00000 0.02844
|
|
2 2S 0.00000 0.00000 -0.12900 0.00000 -0.12356
|
|
3 3S 0.00000 0.00000 0.12815 0.00000 0.20698
|
|
4 4S 0.00000 0.00000 1.42788 0.00000 1.16259
|
|
5 5S 0.00000 0.00000 2.84823 0.00000 2.30852
|
|
6 6PX 0.06312 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.09457 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.11882 0.00000 -0.05472
|
|
9 7PX -0.19728 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.29833 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.34431 0.00000 0.25850
|
|
12 8PX -0.31824 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -2.95492 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.33435 0.00000 -1.13455
|
|
15 9PX -0.76090 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -1.12358 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.95629 0.00000 -0.02090
|
|
18 10D 0 0.00000 0.00000 0.16166 0.00000 -0.08552
|
|
19 10D+1 0.16207 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.04915 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.12163 0.00000 -0.02515
|
|
22 10D-2 0.00000 0.00000 0.00000 0.18127 0.00000
|
|
23 11D 0 0.00000 0.00000 0.83839 0.00000 -1.04527
|
|
24 11D+1 1.09006 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.20784 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.62805 0.00000 -1.71064
|
|
27 11D-2 0.00000 0.00000 0.00000 1.47546 0.00000
|
|
28 2 O 1S 0.00000 0.01651 0.02498 0.00000 0.03704
|
|
29 2S 0.00000 -0.05991 -0.03462 0.00000 0.01177
|
|
30 3S 0.00000 -0.00344 -0.39131 0.00000 -1.10965
|
|
31 4S 0.00000 5.17129 -2.23473 0.00000 -1.46489
|
|
32 5PX 0.10666 0.00000 0.00000 -0.15301 0.00000
|
|
33 5PY 0.00000 -0.09924 0.26381 0.00000 0.01951
|
|
34 5PZ 0.00000 0.12023 0.04166 0.00000 -0.15231
|
|
35 6PX 0.27639 0.00000 0.00000 -0.54087 0.00000
|
|
36 6PY 0.00000 -0.55097 0.62052 0.00000 0.15277
|
|
37 6PZ 0.00000 0.47282 0.05174 0.00000 -0.62489
|
|
38 7PX 0.55797 0.00000 0.00000 -0.43102 0.00000
|
|
39 7PY 0.00000 -1.44948 0.22597 0.00000 -0.11807
|
|
40 7PZ 0.00000 0.77488 0.24221 0.00000 -0.17068
|
|
41 8D 0 0.00000 -0.00401 -0.00544 0.00000 0.01361
|
|
42 8D+1 0.00347 0.00000 0.00000 0.01654 0.00000
|
|
43 8D-1 0.00000 0.00755 0.01361 0.00000 0.00142
|
|
44 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957
|
|
45 8D-2 0.01759 0.00000 0.00000 -0.01109 0.00000
|
|
46 9D 0 0.00000 -0.03168 0.00397 0.00000 -0.03031
|
|
47 9D+1 0.03817 0.00000 0.00000 -0.01750 0.00000
|
|
48 9D-1 0.00000 -0.08669 -0.00709 0.00000 0.02491
|
|
49 9D+2 0.00000 -0.02735 -0.00409 0.00000 -0.06182
|
|
50 9D-2 -0.01741 0.00000 0.00000 0.09482 0.00000
|
|
51 3 O 1S 0.00000 -0.01651 0.02498 0.00000 0.03704
|
|
52 2S 0.00000 0.05991 -0.03462 0.00000 0.01177
|
|
53 3S 0.00000 0.00344 -0.39131 0.00000 -1.10965
|
|
54 4S 0.00000 -5.17129 -2.23473 0.00000 -1.46489
|
|
55 5PX 0.10666 0.00000 0.00000 0.15301 0.00000
|
|
56 5PY 0.00000 -0.09924 -0.26381 0.00000 -0.01951
|
|
57 5PZ 0.00000 -0.12023 0.04166 0.00000 -0.15231
|
|
58 6PX 0.27639 0.00000 0.00000 0.54087 0.00000
|
|
59 6PY 0.00000 -0.55097 -0.62052 0.00000 -0.15277
|
|
60 6PZ 0.00000 -0.47282 0.05174 0.00000 -0.62489
|
|
61 7PX 0.55797 0.00000 0.00000 0.43102 0.00000
|
|
62 7PY 0.00000 -1.44948 -0.22597 0.00000 0.11807
|
|
63 7PZ 0.00000 -0.77488 0.24221 0.00000 -0.17068
|
|
64 8D 0 0.00000 0.00401 -0.00544 0.00000 0.01361
|
|
65 8D+1 0.00347 0.00000 0.00000 -0.01654 0.00000
|
|
66 8D-1 0.00000 0.00755 -0.01361 0.00000 -0.00142
|
|
67 8D+2 0.00000 0.00000 -0.01296 0.00000 0.00957
|
|
68 8D-2 -0.01759 0.00000 0.00000 -0.01109 0.00000
|
|
69 9D 0 0.00000 0.03168 0.00397 0.00000 -0.03031
|
|
70 9D+1 0.03817 0.00000 0.00000 0.01750 0.00000
|
|
71 9D-1 0.00000 -0.08669 0.00709 0.00000 -0.02491
|
|
72 9D+2 0.00000 0.02735 -0.00409 0.00000 -0.06182
|
|
73 9D-2 0.01741 0.00000 0.00000 0.09482 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.67629 0.71501 0.74338 0.82154 0.91776
|
|
1 1 S 1S 0.00000 0.00000 0.00234 0.00000 -0.07943
|
|
2 2S 0.00000 0.00000 0.02161 0.00000 -0.32061
|
|
3 3S 0.00000 0.00000 0.04615 0.00000 -1.58269
|
|
4 4S 0.00000 0.00000 -1.89301 0.00000 5.73186
|
|
5 5S 0.00000 0.00000 -2.07220 0.00000 2.04873
|
|
6 6PX 0.00000 0.27414 0.00000 0.00000 0.00000
|
|
7 6PY -0.13660 0.00000 0.00000 0.21369 0.00000
|
|
8 6PZ 0.00000 0.00000 0.23282 0.00000 0.02879
|
|
9 7PX 0.00000 -1.15922 0.00000 0.00000 0.00000
|
|
10 7PY 0.31487 0.00000 0.00000 -0.73669 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.89777 0.00000 -0.29531
|
|
12 8PX 0.00000 2.13263 0.00000 0.00000 0.00000
|
|
13 8PY 3.21887 0.00000 0.00000 4.62285 0.00000
|
|
14 8PZ 0.00000 0.00000 2.84580 0.00000 -0.60090
|
|
15 9PX 0.00000 -0.11428 0.00000 0.00000 0.00000
|
|
16 9PY 0.64291 0.00000 0.00000 0.24009 0.00000
|
|
17 9PZ 0.00000 0.00000 0.23980 0.00000 0.03953
|
|
18 10D 0 0.00000 0.00000 -0.04567 0.00000 -0.02028
|
|
19 10D+1 0.00000 -0.05618 0.00000 0.00000 0.00000
|
|
20 10D-1 0.21629 0.00000 0.00000 -0.32565 0.00000
|
|
21 10D+2 0.00000 0.00000 0.23297 0.00000 0.10096
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.98576 0.00000 -0.64316
|
|
24 11D+1 0.00000 -0.38505 0.00000 0.00000 0.00000
|
|
25 11D-1 -2.53035 0.00000 0.00000 -0.76182 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.45176 0.00000 -0.77342
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.06192 0.00000 -0.00172 0.01915 0.01234
|
|
29 2S -0.00810 0.00000 -0.09870 0.12990 0.05380
|
|
30 3S -1.91295 0.00000 0.37303 -1.31523 -0.69727
|
|
31 4S -2.28430 0.00000 1.73627 -3.78131 -2.49697
|
|
32 5PX 0.00000 0.00711 0.00000 0.00000 0.00000
|
|
33 5PY 0.12135 0.00000 0.02633 -0.05551 0.02106
|
|
34 5PZ -0.09567 0.00000 -0.09207 0.02238 -0.04037
|
|
35 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000
|
|
36 6PY 0.64677 0.00000 -0.62171 0.55652 0.34404
|
|
37 6PZ -0.18528 0.00000 -0.26927 -0.39228 -0.43637
|
|
38 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000
|
|
39 7PY 0.41304 0.00000 -0.68381 1.31368 0.76426
|
|
40 7PZ 0.11042 0.00000 -0.19481 -0.77015 -0.85366
|
|
41 8D 0 -0.00257 0.00000 0.00925 0.00442 0.00155
|
|
42 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00566 0.00000 -0.01697 0.01914 -0.00225
|
|
44 8D+2 0.01354 0.00000 0.00563 0.01767 0.00878
|
|
45 8D-2 0.00000 -0.00901 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00108 0.00000 -0.24882 -0.11495 -0.01403
|
|
47 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.15120 0.00000 -0.02453 0.31150 0.58497
|
|
49 9D+2 0.02446 0.00000 -0.33823 0.27299 0.17551
|
|
50 9D-2 0.00000 0.20909 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.06192 0.00000 -0.00172 -0.01915 0.01234
|
|
52 2S 0.00810 0.00000 -0.09870 -0.12990 0.05380
|
|
53 3S 1.91295 0.00000 0.37303 1.31523 -0.69727
|
|
54 4S 2.28430 0.00000 1.73627 3.78131 -2.49697
|
|
55 5PX 0.00000 0.00711 0.00000 0.00000 0.00000
|
|
56 5PY 0.12135 0.00000 -0.02633 -0.05551 -0.02106
|
|
57 5PZ 0.09567 0.00000 -0.09207 -0.02238 -0.04037
|
|
58 6PX 0.00000 -0.27236 0.00000 0.00000 0.00000
|
|
59 6PY 0.64677 0.00000 0.62171 0.55652 -0.34404
|
|
60 6PZ 0.18528 0.00000 -0.26927 0.39228 -0.43637
|
|
61 7PX 0.00000 -0.46513 0.00000 0.00000 0.00000
|
|
62 7PY 0.41304 0.00000 0.68381 1.31368 -0.76426
|
|
63 7PZ -0.11042 0.00000 -0.19481 0.77015 -0.85366
|
|
64 8D 0 0.00257 0.00000 0.00925 -0.00442 0.00155
|
|
65 8D+1 0.00000 0.00242 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00566 0.00000 0.01697 0.01914 0.00225
|
|
67 8D+2 -0.01354 0.00000 0.00563 -0.01767 0.00878
|
|
68 8D-2 0.00000 0.00901 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.00108 0.00000 -0.24882 0.11495 -0.01403
|
|
70 9D+1 0.00000 -0.17160 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.15120 0.00000 0.02453 0.31150 -0.58497
|
|
72 9D+2 -0.02446 0.00000 -0.33823 -0.27299 0.17551
|
|
73 9D-2 0.00000 -0.20909 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(A2)--V (A1)--V (B1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.94788 0.97798 1.00729 1.02732 1.04356
|
|
1 1 S 1S 0.00000 -0.01101 0.00000 0.00000 -0.00743
|
|
2 2S 0.00000 -0.07847 0.00000 0.00000 -0.05177
|
|
3 3S 0.00000 -0.27293 0.00000 0.00000 -0.18726
|
|
4 4S 0.00000 1.05558 0.00000 0.00000 0.27878
|
|
5 5S 0.00000 0.96714 0.00000 0.00000 -0.09203
|
|
6 6PX 0.00000 0.00000 -0.00816 -0.06785 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.07485 0.00000 0.00000 0.04318
|
|
9 7PX 0.00000 0.00000 0.05598 0.31446 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.34193 0.00000 0.00000 -0.17175
|
|
12 8PX 0.00000 0.00000 -0.53760 0.20970 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.80284 0.00000 0.00000 -0.19728
|
|
15 9PX 0.00000 0.00000 -0.45856 0.47527 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.67801 0.00000 0.00000 -0.29255
|
|
18 10D 0 0.00000 -0.72276 0.00000 0.00000 -0.46358
|
|
19 10D+1 0.00000 0.00000 -0.51645 0.90279 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.30767 0.00000 0.00000 -0.13159
|
|
22 10D-2 -0.75003 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.22700 0.00000 0.00000 0.40529
|
|
24 11D+1 0.00000 0.00000 1.12571 -0.63726 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.40848 0.00000 0.00000 0.71647
|
|
27 11D-2 1.22502 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028
|
|
29 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732
|
|
30 3S 0.00000 -0.26045 0.00000 0.00000 0.18549
|
|
31 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313
|
|
32 5PX 0.02792 0.00000 0.05225 0.05441 0.00000
|
|
33 5PY 0.00000 0.04422 0.00000 0.00000 0.08235
|
|
34 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380
|
|
35 6PX -0.11106 0.00000 0.11758 -0.00751 0.00000
|
|
36 6PY 0.00000 0.24271 0.00000 0.00000 0.05902
|
|
37 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790
|
|
38 7PX -0.58161 0.00000 0.45499 -0.42093 0.00000
|
|
39 7PY 0.00000 0.27768 0.00000 0.00000 0.20770
|
|
40 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490
|
|
41 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776
|
|
42 8D+1 -0.00140 0.00000 0.01672 0.00839 0.00000
|
|
43 8D-1 0.00000 0.00434 0.00000 0.00000 -0.00757
|
|
44 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393
|
|
45 8D-2 0.00433 0.00000 0.01205 0.00910 0.00000
|
|
46 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795
|
|
47 9D+1 -0.22718 0.00000 -0.53892 -0.44808 0.00000
|
|
48 9D-1 0.00000 -0.30275 0.00000 0.00000 0.09019
|
|
49 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573
|
|
50 9D-2 0.46688 0.00000 -0.46943 0.11644 0.00000
|
|
51 3 O 1S 0.00000 0.01148 0.00000 0.00000 -0.00028
|
|
52 2S 0.00000 -0.01582 0.00000 0.00000 -0.00732
|
|
53 3S 0.00000 -0.26045 0.00000 0.00000 0.18549
|
|
54 4S 0.00000 -0.83777 0.00000 0.00000 -0.07313
|
|
55 5PX -0.02792 0.00000 0.05225 0.05441 0.00000
|
|
56 5PY 0.00000 -0.04422 0.00000 0.00000 -0.08235
|
|
57 5PZ 0.00000 -0.03599 0.00000 0.00000 0.02380
|
|
58 6PX 0.11106 0.00000 0.11758 -0.00751 0.00000
|
|
59 6PY 0.00000 -0.24271 0.00000 0.00000 -0.05902
|
|
60 6PZ 0.00000 0.10160 0.00000 0.00000 -0.01790
|
|
61 7PX 0.58161 0.00000 0.45499 -0.42093 0.00000
|
|
62 7PY 0.00000 -0.27768 0.00000 0.00000 -0.20770
|
|
63 7PZ 0.00000 0.37136 0.00000 0.00000 0.28490
|
|
64 8D 0 0.00000 0.00246 0.00000 0.00000 -0.00776
|
|
65 8D+1 0.00140 0.00000 0.01672 0.00839 0.00000
|
|
66 8D-1 0.00000 -0.00434 0.00000 0.00000 0.00757
|
|
67 8D+2 0.00000 -0.01020 0.00000 0.00000 0.01393
|
|
68 8D-2 0.00433 0.00000 -0.01205 -0.00910 0.00000
|
|
69 9D 0 0.00000 0.04990 0.00000 0.00000 0.59795
|
|
70 9D+1 0.22718 0.00000 -0.53892 -0.44808 0.00000
|
|
71 9D-1 0.00000 0.30275 0.00000 0.00000 -0.09019
|
|
72 9D+2 0.00000 0.47104 0.00000 0.00000 -0.34573
|
|
73 9D-2 0.46688 0.00000 0.46943 -0.11644 0.00000
|
|
46 47 48 49 50
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 1.04415 1.07040 1.21894 1.22567 1.27506
|
|
1 1 S 1S 0.00000 0.00000 -0.03956 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.35967 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.08633 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.36909 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.80612 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09891
|
|
7 6PY -0.03456 0.00000 0.00000 -0.06755 0.00000
|
|
8 6PZ 0.00000 0.00000 0.13744 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.49485
|
|
10 7PY 0.05003 0.00000 0.00000 0.25960 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.73560 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.39674
|
|
13 8PY 0.03791 0.00000 0.00000 3.46398 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.59718 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.33205
|
|
16 9PY -0.01455 0.00000 0.00000 0.98370 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.26410 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.45367 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.64364
|
|
20 10D-1 -0.34965 0.00000 0.00000 -0.48586 0.00000
|
|
21 10D+2 0.00000 0.00000 -1.00911 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.15554 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.13117 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.08127
|
|
25 11D-1 0.86202 0.00000 0.00000 -1.10969 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.12056 0.00000 0.00000
|
|
27 11D-2 0.00000 0.71317 0.00000 0.00000 0.00000
|
|
28 2 O 1S -0.00089 0.00000 0.05744 0.05485 0.00000
|
|
29 2S 0.00722 0.00000 -0.11663 -0.08886 0.00000
|
|
30 3S 0.21000 0.00000 -1.05448 -1.44002 0.00000
|
|
31 4S 0.14372 0.00000 -2.20710 -2.31957 0.00000
|
|
32 5PX 0.00000 -0.11356 0.00000 0.00000 -0.37503
|
|
33 5PY 0.01401 0.00000 0.14845 -0.09802 0.00000
|
|
34 5PZ -0.02290 0.00000 0.06255 -0.16102 0.00000
|
|
35 6PX 0.00000 -0.07175 0.00000 0.00000 0.30249
|
|
36 6PY 0.08744 0.00000 1.02739 1.02368 0.00000
|
|
37 6PZ -0.13644 0.00000 -0.65477 -0.24374 0.00000
|
|
38 7PX 0.00000 -0.20369 0.00000 0.00000 -0.44418
|
|
39 7PY -0.18419 0.00000 0.58292 -0.09786 0.00000
|
|
40 7PZ -0.19754 0.00000 -0.18618 -0.66686 0.00000
|
|
41 8D 0 0.00883 0.00000 0.00194 -0.00905 0.00000
|
|
42 8D+1 0.00000 0.01122 0.00000 0.00000 0.00112
|
|
43 8D-1 0.00545 0.00000 0.01539 0.00354 0.00000
|
|
44 8D+2 -0.00187 0.00000 -0.00783 0.00705 0.00000
|
|
45 8D-2 0.00000 0.00374 0.00000 0.00000 -0.01965
|
|
46 9D 0 -0.65297 0.00000 0.20210 -0.09618 0.00000
|
|
47 9D+1 0.00000 -0.66218 0.00000 0.00000 -0.31784
|
|
48 9D-1 -0.30944 0.00000 -0.11256 0.42118 0.00000
|
|
49 9D+2 0.03983 0.00000 0.41706 -0.58264 0.00000
|
|
50 9D-2 0.00000 -0.37732 0.00000 0.00000 0.68749
|
|
51 3 O 1S 0.00089 0.00000 0.05744 -0.05485 0.00000
|
|
52 2S -0.00722 0.00000 -0.11663 0.08886 0.00000
|
|
53 3S -0.21000 0.00000 -1.05448 1.44002 0.00000
|
|
54 4S -0.14372 0.00000 -2.20710 2.31957 0.00000
|
|
55 5PX 0.00000 0.11356 0.00000 0.00000 -0.37503
|
|
56 5PY 0.01401 0.00000 -0.14845 -0.09802 0.00000
|
|
57 5PZ 0.02290 0.00000 0.06255 0.16102 0.00000
|
|
58 6PX 0.00000 0.07175 0.00000 0.00000 0.30249
|
|
59 6PY 0.08744 0.00000 -1.02739 1.02368 0.00000
|
|
60 6PZ 0.13644 0.00000 -0.65477 0.24374 0.00000
|
|
61 7PX 0.00000 0.20369 0.00000 0.00000 -0.44418
|
|
62 7PY -0.18419 0.00000 -0.58292 -0.09786 0.00000
|
|
63 7PZ 0.19754 0.00000 -0.18618 0.66686 0.00000
|
|
64 8D 0 -0.00883 0.00000 0.00194 0.00905 0.00000
|
|
65 8D+1 0.00000 -0.01122 0.00000 0.00000 0.00112
|
|
66 8D-1 0.00545 0.00000 -0.01539 0.00354 0.00000
|
|
67 8D+2 0.00187 0.00000 -0.00783 -0.00705 0.00000
|
|
68 8D-2 0.00000 0.00374 0.00000 0.00000 0.01965
|
|
69 9D 0 0.65297 0.00000 0.20210 0.09618 0.00000
|
|
70 9D+1 0.00000 0.66218 0.00000 0.00000 -0.31784
|
|
71 9D-1 -0.30944 0.00000 0.11256 0.42118 0.00000
|
|
72 9D+2 -0.03983 0.00000 0.41706 0.58264 0.00000
|
|
73 9D-2 0.00000 -0.37732 0.00000 0.00000 -0.68749
|
|
51 52 53 54 55
|
|
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.29152 1.33628 1.38788 1.53030 1.55050
|
|
1 1 S 1S 0.00000 0.00000 -0.03301 -0.06999 0.00000
|
|
2 2S 0.00000 0.00000 -0.28128 -0.38184 0.00000
|
|
3 3S 0.00000 0.00000 -0.87428 -1.56697 0.00000
|
|
4 4S 0.00000 0.00000 4.11128 2.82379 0.00000
|
|
5 5S 0.00000 0.00000 1.86905 2.36061 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.05701 0.00000 0.00000 0.00000 -0.14558
|
|
8 6PZ 0.00000 0.00000 -0.02557 -0.08401 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.34188 0.00000 0.00000 0.00000 0.90791
|
|
11 7PZ 0.00000 0.00000 0.08384 0.46985 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 3.66005 0.00000 0.00000 0.00000 -0.26154
|
|
14 8PZ 0.00000 0.00000 -1.28971 -1.24525 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.20666 0.00000 0.00000 0.00000 -0.44682
|
|
17 9PZ 0.00000 0.00000 -0.26098 -0.53127 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.73508 0.15188 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.87953 0.00000 0.00000 0.00000 -0.27067
|
|
21 10D+2 0.00000 0.00000 -0.77968 0.63512 0.00000
|
|
22 10D-2 0.00000 0.91419 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.34195 -0.33993 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.95951 0.00000 0.00000 0.00000 0.71263
|
|
26 11D+2 0.00000 0.00000 -0.23888 -1.15333 0.00000
|
|
27 11D-2 0.00000 -0.42746 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.04376 0.00000 0.03832 -0.00318 0.02162
|
|
29 2S -0.03395 0.00000 -0.10441 -0.01988 -0.12786
|
|
30 3S -1.40749 0.00000 -0.76916 -0.45040 0.20874
|
|
31 4S -2.72778 0.00000 -2.03638 -2.01638 0.02159
|
|
32 5PX 0.00000 -0.47007 0.00000 0.00000 0.00000
|
|
33 5PY -0.03668 0.00000 -0.31843 -0.34132 0.49658
|
|
34 5PZ 0.30339 0.00000 -0.24605 0.49371 0.39475
|
|
35 6PX 0.00000 0.47449 0.00000 0.00000 0.00000
|
|
36 6PY 0.91766 0.00000 1.22401 0.38852 -0.36223
|
|
37 6PZ -0.82913 0.00000 -0.24663 -0.69323 -0.86893
|
|
38 7PX 0.00000 -0.23027 0.00000 0.00000 0.00000
|
|
39 7PY 0.79980 0.00000 0.24930 0.12610 0.40980
|
|
40 7PZ -0.01583 0.00000 -0.27818 0.06023 0.12918
|
|
41 8D 0 -0.00801 0.00000 0.02370 -0.00867 -0.01328
|
|
42 8D+1 0.00000 0.01716 0.00000 0.00000 0.00000
|
|
43 8D-1 0.01807 0.00000 -0.00276 0.02493 -0.01410
|
|
44 8D+2 0.01764 0.00000 0.01434 0.01010 -0.02863
|
|
45 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000
|
|
46 9D 0 0.45878 0.00000 -0.44376 -0.03654 -0.23457
|
|
47 9D+1 0.00000 -0.30459 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.35879 0.00000 0.23032 -0.43318 0.52287
|
|
49 9D+2 -0.02492 0.00000 -0.17067 -0.27318 0.10259
|
|
50 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.04376 0.00000 0.03832 -0.00318 -0.02162
|
|
52 2S 0.03395 0.00000 -0.10441 -0.01988 0.12786
|
|
53 3S 1.40749 0.00000 -0.76916 -0.45040 -0.20874
|
|
54 4S 2.72778 0.00000 -2.03638 -2.01638 -0.02159
|
|
55 5PX 0.00000 0.47007 0.00000 0.00000 0.00000
|
|
56 5PY -0.03668 0.00000 0.31843 0.34132 0.49658
|
|
57 5PZ -0.30339 0.00000 -0.24605 0.49371 -0.39475
|
|
58 6PX 0.00000 -0.47449 0.00000 0.00000 0.00000
|
|
59 6PY 0.91766 0.00000 -1.22401 -0.38852 -0.36223
|
|
60 6PZ 0.82913 0.00000 -0.24663 -0.69323 0.86893
|
|
61 7PX 0.00000 0.23027 0.00000 0.00000 0.00000
|
|
62 7PY 0.79980 0.00000 -0.24930 -0.12610 0.40980
|
|
63 7PZ 0.01583 0.00000 -0.27818 0.06023 -0.12918
|
|
64 8D 0 0.00801 0.00000 0.02370 -0.00867 0.01328
|
|
65 8D+1 0.00000 -0.01716 0.00000 0.00000 0.00000
|
|
66 8D-1 0.01807 0.00000 0.00276 -0.02493 -0.01410
|
|
67 8D+2 -0.01764 0.00000 0.01434 0.01010 0.02863
|
|
68 8D-2 0.00000 -0.01626 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.45878 0.00000 -0.44376 -0.03654 0.23457
|
|
70 9D+1 0.00000 0.30459 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.35879 0.00000 -0.23032 0.43318 0.52287
|
|
72 9D+2 0.02492 0.00000 -0.17067 -0.27318 -0.10259
|
|
73 9D-2 0.00000 0.52806 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.60789 1.61013 1.62495 1.74027 1.82439
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.08420 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.53888 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 2.06336 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.82033 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.73052 0.00000
|
|
6 6PX 0.08882 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.14362 0.00000 -0.17429
|
|
8 6PZ 0.00000 0.00000 0.00000 0.09488 0.00000
|
|
9 7PX -0.47195 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.80973 0.00000 1.76756
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.94373 0.00000
|
|
12 8PX -1.08405 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.31012 0.00000 -1.18725
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.12089 0.00000
|
|
15 9PX 0.25289 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.36189 0.00000 0.44856
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.44493 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.02593 0.00000
|
|
19 10D+1 0.48711 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 1.16782 0.00000 -0.47151
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.21177 0.00000
|
|
22 10D-2 0.00000 -0.86918 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.16546 0.00000
|
|
24 11D+1 0.44589 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.73053 0.00000 1.15703
|
|
26 11D+2 0.00000 0.00000 0.00000 0.48109 0.00000
|
|
27 11D-2 0.00000 -0.74644 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.00000 -0.02275 0.03635 0.02807
|
|
29 2S 0.00000 0.00000 -0.00845 -0.43389 -0.48050
|
|
30 3S 0.00000 0.00000 0.03027 0.60991 1.26069
|
|
31 4S 0.00000 0.00000 -0.89515 -1.88857 -1.45051
|
|
32 5PX -0.61390 -0.54212 0.00000 0.00000 0.00000
|
|
33 5PY 0.00000 0.00000 -0.37310 -0.34792 -0.40201
|
|
34 5PZ 0.00000 0.00000 0.46643 0.19476 0.09467
|
|
35 6PX 1.26095 1.24050 0.00000 0.00000 0.00000
|
|
36 6PY 0.00000 0.00000 -0.12514 1.26958 1.31439
|
|
37 6PZ 0.00000 0.00000 -0.44244 -0.63443 -0.59231
|
|
38 7PX -0.13292 -0.02130 0.00000 0.00000 0.00000
|
|
39 7PY 0.00000 0.00000 -0.00039 0.34977 0.22603
|
|
40 7PZ 0.00000 0.00000 0.03744 -0.06927 -0.25446
|
|
41 8D 0 0.00000 0.00000 0.01538 -0.00282 -0.00885
|
|
42 8D+1 -0.00265 -0.01108 0.00000 0.00000 0.00000
|
|
43 8D-1 0.00000 0.00000 0.02412 -0.03037 -0.05220
|
|
44 8D+2 0.00000 0.00000 0.02080 -0.03350 -0.01386
|
|
45 8D-2 0.01593 0.01598 0.00000 0.00000 0.00000
|
|
46 9D 0 0.00000 0.00000 -0.37727 0.28001 0.07016
|
|
47 9D+1 0.18294 0.60375 0.00000 0.00000 0.00000
|
|
48 9D-1 0.00000 0.00000 -0.11962 0.79725 0.67185
|
|
49 9D+2 0.00000 0.00000 -0.51507 0.62154 0.92941
|
|
50 9D-2 -0.69943 -0.57386 0.00000 0.00000 0.00000
|
|
51 3 O 1S 0.00000 0.00000 0.02275 0.03635 -0.02807
|
|
52 2S 0.00000 0.00000 0.00845 -0.43389 0.48050
|
|
53 3S 0.00000 0.00000 -0.03027 0.60991 -1.26069
|
|
54 4S 0.00000 0.00000 0.89515 -1.88857 1.45051
|
|
55 5PX -0.61390 0.54212 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 -0.37310 0.34792 -0.40201
|
|
57 5PZ 0.00000 0.00000 -0.46643 0.19476 -0.09467
|
|
58 6PX 1.26095 -1.24050 0.00000 0.00000 0.00000
|
|
59 6PY 0.00000 0.00000 -0.12514 -1.26958 1.31439
|
|
60 6PZ 0.00000 0.00000 0.44244 -0.63443 0.59231
|
|
61 7PX -0.13292 0.02130 0.00000 0.00000 0.00000
|
|
62 7PY 0.00000 0.00000 -0.00039 -0.34977 0.22603
|
|
63 7PZ 0.00000 0.00000 -0.03744 -0.06927 0.25446
|
|
64 8D 0 0.00000 0.00000 -0.01538 -0.00282 0.00885
|
|
65 8D+1 -0.00265 0.01108 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 0.02412 0.03037 -0.05220
|
|
67 8D+2 0.00000 0.00000 -0.02080 -0.03350 0.01386
|
|
68 8D-2 -0.01593 0.01598 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.37727 0.28001 -0.07016
|
|
70 9D+1 0.18294 -0.60375 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00000 0.00000 -0.11962 -0.79725 0.67185
|
|
72 9D+2 0.00000 0.00000 0.51507 0.62154 -0.92941
|
|
73 9D-2 0.69943 -0.57386 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.88297 2.82241 2.96413 3.54241 3.56224
|
|
1 1 S 1S 0.02094 0.00000 0.02875 0.00000 0.00548
|
|
2 2S 0.09459 0.00000 0.02061 0.00000 0.03666
|
|
3 3S 0.45156 0.00000 0.55597 0.00000 0.13863
|
|
4 4S 0.17991 0.00000 7.89638 0.00000 0.08360
|
|
5 5S -0.27297 0.00000 2.46961 0.00000 0.01896
|
|
6 6PX 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
7 6PY 0.00000 -0.16041 0.00000 0.00000 0.00000
|
|
8 6PZ -0.04570 0.00000 0.13369 0.00000 0.01338
|
|
9 7PX 0.00000 0.00000 0.00000 0.01759 0.00000
|
|
10 7PY 0.00000 1.72798 0.00000 0.00000 0.00000
|
|
11 7PZ 0.16463 0.00000 -1.34489 0.00000 -0.07648
|
|
12 8PX 0.00000 0.00000 0.00000 0.00318 0.00000
|
|
13 8PY 0.00000 4.79511 0.00000 0.00000 0.00000
|
|
14 8PZ 1.98386 0.00000 -2.66514 0.00000 0.07695
|
|
15 9PX 0.00000 0.00000 0.00000 -0.00745 0.00000
|
|
16 9PY 0.00000 0.30825 0.00000 0.00000 0.00000
|
|
17 9PZ 0.07873 0.00000 -0.19618 0.00000 0.03232
|
|
18 10D 0 -0.86303 0.00000 -0.12891 0.00000 0.05788
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01093 0.00000
|
|
20 10D-1 0.00000 -0.70718 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.69828 0.00000 -0.78465 0.00000 -0.01907
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -1.40945 0.00000 -0.01844 0.00000 -0.14417
|
|
24 11D+1 0.00000 0.00000 0.00000 0.17565 0.00000
|
|
25 11D-1 0.00000 -1.45999 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.78910 0.00000 -0.89197 0.00000 0.18570
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.01025 0.06460 0.07355 0.00000 0.00084
|
|
29 2S -0.00456 1.62853 1.66447 0.00000 0.02930
|
|
30 3S -0.26582 -4.38606 -4.31678 0.00000 0.02757
|
|
31 4S 0.14716 -2.96928 -2.73728 0.00000 -0.07013
|
|
32 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000
|
|
33 5PY 0.37068 -0.21912 -0.27112 0.00000 -0.02794
|
|
34 5PZ 0.43190 0.14335 0.13906 0.00000 0.00279
|
|
35 6PX 0.00000 0.00000 0.00000 0.04705 0.00000
|
|
36 6PY -0.84084 2.10708 2.57504 0.00000 0.09616
|
|
37 6PZ -1.77383 -1.27902 -1.37521 0.00000 -0.03493
|
|
38 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000
|
|
39 7PY -0.10642 0.81118 0.60206 0.00000 0.02330
|
|
40 7PZ -0.20596 -0.38371 -0.32307 0.00000 -0.05547
|
|
41 8D 0 0.01938 0.01312 -0.04299 0.00000 -0.34619
|
|
42 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000
|
|
43 8D-1 -0.03320 -0.13944 -0.15811 0.00000 -0.45146
|
|
44 8D+2 0.02974 -0.13805 -0.18090 0.00000 0.60722
|
|
45 8D-2 0.00000 0.00000 0.00000 0.27189 0.00000
|
|
46 9D 0 -0.83828 0.13864 0.12165 0.00000 0.22146
|
|
47 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000
|
|
48 9D-1 0.72742 0.75140 0.79456 0.00000 0.28530
|
|
49 9D+2 -0.28109 0.51177 0.79867 0.00000 -0.27710
|
|
50 9D-2 0.00000 0.00000 0.00000 -0.14441 0.00000
|
|
51 3 O 1S 0.01025 -0.06460 0.07355 0.00000 0.00084
|
|
52 2S -0.00456 -1.62853 1.66447 0.00000 0.02930
|
|
53 3S -0.26582 4.38606 -4.31678 0.00000 0.02757
|
|
54 4S 0.14716 2.96928 -2.73728 0.00000 -0.07013
|
|
55 5PX 0.00000 0.00000 0.00000 -0.01132 0.00000
|
|
56 5PY -0.37068 -0.21912 0.27112 0.00000 0.02794
|
|
57 5PZ 0.43190 -0.14335 0.13906 0.00000 0.00279
|
|
58 6PX 0.00000 0.00000 0.00000 0.04705 0.00000
|
|
59 6PY 0.84084 2.10708 -2.57504 0.00000 -0.09616
|
|
60 6PZ -1.77383 1.27902 -1.37521 0.00000 -0.03493
|
|
61 7PX 0.00000 0.00000 0.00000 -0.00827 0.00000
|
|
62 7PY 0.10642 0.81118 -0.60206 0.00000 -0.02330
|
|
63 7PZ -0.20596 0.38371 -0.32307 0.00000 -0.05547
|
|
64 8D 0 0.01938 -0.01312 -0.04299 0.00000 -0.34619
|
|
65 8D+1 0.00000 0.00000 0.00000 0.78569 0.00000
|
|
66 8D-1 0.03320 -0.13944 0.15811 0.00000 0.45146
|
|
67 8D+2 0.02974 0.13805 -0.18090 0.00000 0.60722
|
|
68 8D-2 0.00000 0.00000 0.00000 -0.27189 0.00000
|
|
69 9D 0 -0.83828 -0.13864 0.12165 0.00000 0.22146
|
|
70 9D+1 0.00000 0.00000 0.00000 -0.42412 0.00000
|
|
71 9D-1 -0.72742 0.75140 -0.79456 0.00000 -0.28530
|
|
72 9D+2 -0.28109 -0.51177 0.79867 0.00000 -0.27710
|
|
73 9D-2 0.00000 0.00000 0.00000 0.14441 0.00000
|
|
66 67 68 69 70
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.58677 3.59448 3.61681 3.63190 3.64379
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00641 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.05089 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.03327 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.68835 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.02099 0.00000
|
|
6 6PX 0.00000 0.00000 -0.00552 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00760 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.03357 0.00000
|
|
9 7PX 0.00000 0.00000 -0.10957 0.00000 0.00000
|
|
10 7PY 0.00000 0.08842 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.08830 0.00000
|
|
12 8PX 0.00000 0.00000 -0.68758 0.00000 0.00000
|
|
13 8PY 0.00000 -0.60441 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.38324 0.00000
|
|
15 9PX 0.00000 0.00000 -0.16511 0.00000 0.00000
|
|
16 9PY 0.00000 -0.06317 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.13633 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.03255 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00592 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.02433 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.15461 0.00000
|
|
22 10D-2 0.01902 0.00000 0.00000 0.00000 -0.01877
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.49184 0.00000
|
|
24 11D+1 0.00000 0.00000 0.35652 0.00000 0.00000
|
|
25 11D-1 0.00000 0.55558 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.47042 0.00000
|
|
27 11D-2 0.11544 0.00000 0.00000 0.00000 0.51637
|
|
28 2 O 1S 0.00000 -0.00586 0.00000 0.00938 0.00000
|
|
29 2S 0.00000 -0.14150 0.00000 0.22416 0.00000
|
|
30 3S 0.00000 0.56772 0.00000 -0.61845 0.00000
|
|
31 4S 0.00000 0.23260 0.00000 -0.03847 0.00000
|
|
32 5PX 0.01216 0.00000 -0.04000 0.00000 0.04650
|
|
33 5PY 0.00000 0.01216 0.00000 -0.00190 0.00000
|
|
34 5PZ 0.00000 0.00556 0.00000 0.05973 0.00000
|
|
35 6PX -0.05904 0.00000 0.25361 0.00000 -0.25138
|
|
36 6PY 0.00000 -0.12592 0.00000 0.07126 0.00000
|
|
37 6PZ 0.00000 -0.01971 0.00000 -0.45502 0.00000
|
|
38 7PX 0.02637 0.00000 0.26340 0.00000 -0.21804
|
|
39 7PY 0.00000 -0.04637 0.00000 -0.14216 0.00000
|
|
40 7PZ 0.00000 -0.05160 0.00000 -0.19354 0.00000
|
|
41 8D 0 0.00000 0.76021 0.00000 0.76768 0.00000
|
|
42 8D+1 0.57266 0.00000 -0.28518 0.00000 0.62592
|
|
43 8D-1 0.00000 0.18226 0.00000 -0.10130 0.00000
|
|
44 8D+2 0.00000 -0.30763 0.00000 0.35781 0.00000
|
|
45 8D-2 0.61247 0.00000 0.81380 0.00000 -0.59334
|
|
46 9D 0 0.00000 -0.46472 0.00000 -0.56911 0.00000
|
|
47 9D+1 -0.33012 0.00000 0.22265 0.00000 -0.45194
|
|
48 9D-1 0.00000 -0.05685 0.00000 0.20088 0.00000
|
|
49 9D+2 0.00000 0.20300 0.00000 -0.19383 0.00000
|
|
50 9D-2 -0.34332 0.00000 -0.62524 0.00000 0.44131
|
|
51 3 O 1S 0.00000 0.00586 0.00000 0.00938 0.00000
|
|
52 2S 0.00000 0.14150 0.00000 0.22416 0.00000
|
|
53 3S 0.00000 -0.56772 0.00000 -0.61845 0.00000
|
|
54 4S 0.00000 -0.23260 0.00000 -0.03847 0.00000
|
|
55 5PX -0.01216 0.00000 -0.04000 0.00000 -0.04650
|
|
56 5PY 0.00000 0.01216 0.00000 0.00190 0.00000
|
|
57 5PZ 0.00000 -0.00556 0.00000 0.05973 0.00000
|
|
58 6PX 0.05904 0.00000 0.25361 0.00000 0.25138
|
|
59 6PY 0.00000 -0.12592 0.00000 -0.07126 0.00000
|
|
60 6PZ 0.00000 0.01971 0.00000 -0.45502 0.00000
|
|
61 7PX -0.02637 0.00000 0.26340 0.00000 0.21804
|
|
62 7PY 0.00000 -0.04637 0.00000 0.14216 0.00000
|
|
63 7PZ 0.00000 0.05160 0.00000 -0.19354 0.00000
|
|
64 8D 0 0.00000 -0.76021 0.00000 0.76768 0.00000
|
|
65 8D+1 -0.57266 0.00000 -0.28518 0.00000 -0.62592
|
|
66 8D-1 0.00000 0.18226 0.00000 0.10130 0.00000
|
|
67 8D+2 0.00000 0.30763 0.00000 0.35781 0.00000
|
|
68 8D-2 0.61247 0.00000 -0.81380 0.00000 -0.59334
|
|
69 9D 0 0.00000 0.46472 0.00000 -0.56911 0.00000
|
|
70 9D+1 0.33012 0.00000 0.22265 0.00000 0.45194
|
|
71 9D-1 0.00000 -0.05685 0.00000 -0.20088 0.00000
|
|
72 9D+2 0.00000 -0.20300 0.00000 -0.19383 0.00000
|
|
73 9D-2 -0.34332 0.00000 0.62524 0.00000 0.44131
|
|
71 72 73
|
|
(B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 3.69237 3.70670 3.84171
|
|
1 1 S 1S 0.00000 0.02104 0.00000
|
|
2 2S 0.00000 -0.16446 0.00000
|
|
3 3S 0.00000 0.10536 0.00000
|
|
4 4S 0.00000 2.03579 0.00000
|
|
5 5S 0.00000 0.49864 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000
|
|
7 6PY -0.05727 0.00000 -0.15426
|
|
8 6PZ 0.00000 0.08913 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000
|
|
10 7PY 0.29190 0.00000 0.78431
|
|
11 7PZ 0.00000 -0.52337 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000
|
|
13 8PY -0.40229 0.00000 2.15560
|
|
14 8PZ 0.00000 -0.99186 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000
|
|
16 9PY -0.13769 0.00000 0.24438
|
|
17 9PZ 0.00000 -0.15709 0.00000
|
|
18 10D 0 0.00000 -0.12685 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.22210 0.00000 -0.67809
|
|
21 10D+2 0.00000 -0.53931 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.18214 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00171 0.00000 -0.63550
|
|
26 11D+2 0.00000 -0.15844 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00496 0.02950 0.03741
|
|
29 2S 0.09600 0.50527 0.49761
|
|
30 3S -0.13046 -1.47580 -1.89206
|
|
31 4S 0.06314 -0.51425 -0.89814
|
|
32 5PX 0.00000 0.00000 0.00000
|
|
33 5PY -0.04183 -0.05204 0.04021
|
|
34 5PZ -0.02990 -0.00401 0.00581
|
|
35 6PX 0.00000 0.00000 0.00000
|
|
36 6PY 0.27914 0.84986 0.77527
|
|
37 6PZ 0.03162 -0.34069 -0.49530
|
|
38 7PX 0.00000 0.00000 0.00000
|
|
39 7PY 0.12068 0.03403 0.01529
|
|
40 7PZ 0.20057 0.11912 -0.14509
|
|
41 8D 0 -0.33224 -0.13653 0.19467
|
|
42 8D+1 0.00000 0.00000 0.00000
|
|
43 8D-1 0.71138 0.71181 0.44465
|
|
44 8D+2 -0.36919 0.42947 0.73251
|
|
45 8D-2 0.00000 0.00000 0.00000
|
|
46 9D 0 0.33881 0.10450 -0.05381
|
|
47 9D+1 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.39960 -0.22207 -0.00575
|
|
49 9D+2 0.42235 -0.02497 -0.34084
|
|
50 9D-2 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.00496 0.02950 -0.03741
|
|
52 2S -0.09600 0.50527 -0.49761
|
|
53 3S 0.13046 -1.47580 1.89206
|
|
54 4S -0.06314 -0.51425 0.89814
|
|
55 5PX 0.00000 0.00000 0.00000
|
|
56 5PY -0.04183 0.05204 0.04021
|
|
57 5PZ 0.02990 -0.00401 -0.00581
|
|
58 6PX 0.00000 0.00000 0.00000
|
|
59 6PY 0.27914 -0.84986 0.77527
|
|
60 6PZ -0.03162 -0.34069 0.49530
|
|
61 7PX 0.00000 0.00000 0.00000
|
|
62 7PY 0.12068 -0.03403 0.01529
|
|
63 7PZ -0.20057 0.11912 0.14509
|
|
64 8D 0 0.33224 -0.13653 -0.19467
|
|
65 8D+1 0.00000 0.00000 0.00000
|
|
66 8D-1 0.71138 -0.71181 0.44465
|
|
67 8D+2 0.36919 0.42947 -0.73251
|
|
68 8D-2 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.33881 0.10450 0.05381
|
|
70 9D+1 0.00000 0.00000 0.00000
|
|
71 9D-1 -0.39960 0.22207 -0.00575
|
|
72 9D+2 -0.42235 -0.02497 0.34084
|
|
73 9D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08438
|
|
2 2S -0.31115 1.15078
|
|
3 3S 0.03361 -0.10856 0.30123
|
|
4 4S 0.03439 -0.12671 0.21031 0.27423
|
|
5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089
|
|
18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
|
|
29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
|
|
30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
|
|
31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318
|
|
34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882
|
|
37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057
|
|
40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
|
|
41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137
|
|
44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
|
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042
|
|
49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
|
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
|
|
52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
|
|
53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
|
|
54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318
|
|
57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882
|
|
60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 7PY -0.00009 0.00051 0.00132 0.00134 0.00057
|
|
63 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
|
|
64 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00076 -0.00251 0.00572 0.00011 -0.00137
|
|
67 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00080 -0.00325 0.00285 0.00133 -0.00042
|
|
72 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.02261
|
|
7 6PY 0.00000 1.03381
|
|
8 6PZ 0.00000 0.00000 1.04505
|
|
9 7PX -0.05621 0.00000 0.00000 0.15075
|
|
10 7PY 0.00000 -0.08106 0.00000 0.00000 0.20564
|
|
11 7PZ 0.00000 0.00000 -0.10976 0.00000 0.00000
|
|
12 8PX -0.03220 0.00000 0.00000 0.07117 0.00000
|
|
13 8PY 0.00000 -0.01432 0.00000 0.00000 0.03287
|
|
14 8PZ 0.00000 0.00000 -0.04834 0.00000 0.00000
|
|
15 9PX 0.00072 0.00000 0.00000 -0.00173 0.00000
|
|
16 9PY 0.00000 -0.00008 0.00000 0.00000 0.00025
|
|
17 9PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00379 0.00000 0.00000
|
|
19 10D+1 0.00854 0.00000 0.00000 -0.02065 0.00000
|
|
20 10D-1 0.00000 0.02358 0.00000 0.00000 -0.05640
|
|
21 10D+2 0.00000 0.00000 -0.01937 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00636 0.00000 0.00000
|
|
24 11D+1 -0.00138 0.00000 0.00000 0.00393 0.00000
|
|
25 11D-1 0.00000 -0.00630 0.00000 0.00000 0.01480
|
|
26 11D+2 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.00827 -0.00732 0.00000 -0.01261
|
|
29 2S 0.00000 -0.01649 0.01469 0.00000 0.02449
|
|
30 3S 0.00000 -0.00557 0.01722 0.00000 -0.00355
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|
|
31 4S 0.01677
|
|
32 5PX 0.00000 0.27567
|
|
33 5PY 0.04417 0.00000 0.29590
|
|
34 5PZ -0.00749 0.00000 0.03167 0.36337
|
|
35 6PX 0.00000 0.21080 0.00000 0.00000 0.16135
|
|
36 6PY 0.02385 0.00000 0.17897 0.04496 0.00000
|
|
37 6PZ 0.00059 0.00000 0.04895 0.25365 0.00000
|
|
38 7PX 0.00000 0.02984 0.00000 0.00000 0.02307
|
|
39 7PY -0.00021 0.00000 0.00484 0.01079 0.00000
|
|
40 7PZ 0.00248 0.00000 0.01829 0.03209 0.00000
|
|
41 8D 0 0.00050 0.00000 0.00683 0.00742 0.00000
|
|
42 8D+1 0.00000 0.00633 0.00000 0.00000 0.00482
|
|
43 8D-1 0.00052 0.00000 0.00567 -0.01121 0.00000
|
|
44 8D+2 0.00073 0.00000 0.01053 -0.00010 0.00000
|
|
45 8D-2 0.00000 -0.01071 0.00000 0.00000 -0.00813
|
|
46 9D 0 0.00101 0.00000 0.01156 0.01558 0.00000
|
|
47 9D+1 0.00000 0.01315 0.00000 0.00000 0.01001
|
|
48 9D-1 -0.00088 0.00000 -0.00482 -0.00996 0.00000
|
|
49 9D+2 0.00025 0.00000 0.00722 0.00885 0.00000
|
|
50 9D-2 0.00000 -0.02199 0.00000 0.00000 -0.01675
|
|
51 3 O 1S -0.00241 0.00000 -0.00414 -0.00693 0.00000
|
|
52 2S 0.00503 0.00000 0.01151 0.01624 0.00000
|
|
53 3S 0.00169 0.00000 -0.00826 0.02119 0.00000
|
|
54 4S -0.00471 0.00000 -0.03200 -0.00902 0.00000
|
|
55 5PX 0.00000 -0.07694 0.00000 0.00000 -0.06511
|
|
56 5PY 0.03200 0.00000 0.05946 0.02586 0.00000
|
|
57 5PZ -0.00902 0.00000 -0.02586 0.02040 0.00000
|
|
58 6PX 0.00000 -0.06511 0.00000 0.00000 -0.05455
|
|
59 6PY 0.02020 0.00000 0.03001 0.02016 0.00000
|
|
60 6PZ -0.01012 0.00000 -0.03657 0.00750 0.00000
|
|
61 7PX 0.00000 -0.01870 0.00000 0.00000 -0.01491
|
|
62 7PY 0.00083 0.00000 -0.00008 -0.00450 0.00000
|
|
63 7PZ -0.00356 0.00000 -0.01419 0.00283 0.00000
|
|
64 8D 0 -0.00065 0.00000 0.00040 -0.00081 0.00000
|
|
65 8D+1 0.00000 -0.00079 0.00000 0.00000 -0.00075
|
|
66 8D-1 0.00063 0.00000 0.00036 0.00026 0.00000
|
|
67 8D+2 -0.00103 0.00000 0.00063 -0.00065 0.00000
|
|
68 8D-2 0.00000 -0.00062 0.00000 0.00000 -0.00074
|
|
69 9D 0 -0.00136 0.00000 -0.00188 -0.00776 0.00000
|
|
70 9D+1 0.00000 -0.00165 0.00000 0.00000 -0.00158
|
|
71 9D-1 -0.00077 0.00000 -0.00478 -0.00424 0.00000
|
|
72 9D+2 -0.00091 0.00000 0.00132 -0.00357 0.00000
|
|
73 9D-2 0.00000 -0.00324 0.00000 0.00000 -0.00300
|
|
36 37 38 39 40
|
|
36 6PY 0.11128
|
|
37 6PZ 0.04651 0.18070
|
|
38 7PX 0.00000 0.00000 0.00365
|
|
39 7PY 0.00370 0.00776 0.00000 0.00045
|
|
40 7PZ 0.01257 0.02458 0.00000 0.00115 0.00425
|
|
41 8D 0 0.00476 0.00559 0.00000 0.00031 0.00087
|
|
42 8D+1 0.00000 0.00000 0.00065 0.00000 0.00000
|
|
43 8D-1 0.00258 -0.00717 0.00000 -0.00019 -0.00055
|
|
44 8D+2 0.00647 0.00073 0.00000 0.00019 0.00047
|
|
45 8D-2 0.00000 0.00000 -0.00106 0.00000 0.00000
|
|
46 9D 0 0.00835 0.01171 0.00000 0.00053 0.00174
|
|
47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
48 9D-1 -0.00362 -0.00743 0.00000 -0.00027 -0.00108
|
|
49 9D+2 0.00529 0.00654 0.00000 0.00034 0.00093
|
|
50 9D-2 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
51 3 O 1S 0.00117 -0.00657 0.00000 -0.00017 -0.00098
|
|
52 2S 0.00077 0.01477 0.00000 0.00000 0.00232
|
|
53 3S -0.01176 0.01626 0.00000 -0.00037 0.00103
|
|
54 4S -0.02020 -0.01012 0.00000 -0.00083 -0.00356
|
|
55 5PX 0.00000 0.00000 -0.01870 0.00000 0.00000
|
|
56 5PY 0.03001 0.03657 0.00000 -0.00008 0.01419
|
|
57 5PZ -0.02016 0.00750 0.00000 0.00450 0.00283
|
|
58 6PX 0.00000 0.00000 -0.01491 0.00000 0.00000
|
|
59 6PY 0.01459 0.02555 0.00000 -0.00039 0.00878
|
|
60 6PZ -0.02555 -0.00163 0.00000 0.00276 0.00005
|
|
61 7PX 0.00000 0.00000 -0.00303 0.00000 0.00000
|
|
62 7PY -0.00039 -0.00276 0.00000 -0.00029 -0.00031
|
|
63 7PZ -0.00878 0.00005 0.00000 0.00031 -0.00045
|
|
64 8D 0 0.00031 -0.00096 0.00000 0.00011 -0.00024
|
|
65 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
66 8D-1 -0.00018 0.00033 0.00000 0.00010 0.00026
|
|
67 8D+2 0.00077 -0.00093 0.00000 0.00006 -0.00037
|
|
68 8D-2 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
69 9D 0 -0.00155 -0.00626 0.00000 0.00000 -0.00101
|
|
70 9D+1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
71 9D-1 -0.00321 -0.00369 0.00000 -0.00007 -0.00071
|
|
72 9D+2 0.00073 -0.00286 0.00000 0.00008 -0.00043
|
|
73 9D-2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D 0 0.00031
|
|
42 8D+1 0.00000 0.00015
|
|
43 8D-1 -0.00009 0.00000 0.00059
|
|
44 8D+2 0.00025 0.00000 0.00031 0.00046
|
|
45 8D-2 0.00000 -0.00026 0.00000 0.00000 0.00044
|
|
46 9D 0 0.00057 0.00000 -0.00028 0.00039 0.00000
|
|
47 9D+1 0.00000 0.00031 0.00000 0.00000 -0.00053
|
|
48 9D-1 -0.00028 0.00000 0.00027 -0.00009 0.00000
|
|
49 9D+2 0.00037 0.00000 -0.00013 0.00028 0.00000
|
|
50 9D-2 0.00000 -0.00052 0.00000 0.00000 0.00088
|
|
51 3 O 1S -0.00003 0.00000 0.00015 0.00003 0.00000
|
|
52 2S 0.00028 0.00000 -0.00021 0.00011 0.00000
|
|
53 3S 0.00011 0.00000 -0.00085 -0.00049 0.00000
|
|
54 4S -0.00065 0.00000 -0.00063 -0.00103 0.00000
|
|
55 5PX 0.00000 -0.00079 0.00000 0.00000 0.00062
|
|
56 5PY -0.00040 0.00000 0.00036 -0.00063 0.00000
|
|
57 5PZ -0.00081 0.00000 -0.00026 -0.00065 0.00000
|
|
58 6PX 0.00000 -0.00075 0.00000 0.00000 0.00074
|
|
59 6PY -0.00031 0.00000 -0.00018 -0.00077 0.00000
|
|
60 6PZ -0.00096 0.00000 -0.00033 -0.00093 0.00000
|
|
61 7PX 0.00000 -0.00033 0.00000 0.00000 0.00050
|
|
62 7PY -0.00011 0.00000 0.00010 -0.00006 0.00000
|
|
63 7PZ -0.00024 0.00000 -0.00026 -0.00037 0.00000
|
|
64 8D 0 0.00004 0.00000 0.00006 0.00009 0.00000
|
|
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00003
|
|
66 8D-1 -0.00006 0.00000 -0.00001 -0.00006 0.00000
|
|
67 8D+2 0.00009 0.00000 0.00006 0.00015 0.00000
|
|
68 8D-2 0.00000 0.00003 0.00000 0.00000 -0.00007
|
|
69 9D 0 -0.00012 0.00000 0.00027 0.00009 0.00000
|
|
70 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00005
|
|
71 9D-1 -0.00017 0.00000 0.00002 -0.00014 0.00000
|
|
72 9D+2 0.00001 0.00000 0.00021 0.00018 0.00000
|
|
73 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00007
|
|
46 47 48 49 50
|
|
46 9D 0 0.00123
|
|
47 9D+1 0.00000 0.00064
|
|
48 9D-1 -0.00065 0.00000 0.00044
|
|
49 9D+2 0.00074 0.00000 -0.00033 0.00049
|
|
50 9D-2 0.00000 -0.00107 0.00000 0.00000 0.00179
|
|
51 3 O 1S 0.00019 0.00000 0.00047 0.00120 0.00000
|
|
52 2S -0.00016 0.00000 -0.00087 -0.00160 0.00000
|
|
53 3S -0.00044 0.00000 -0.00054 -0.00193 0.00000
|
|
54 4S -0.00136 0.00000 0.00077 -0.00091 0.00000
|
|
55 5PX 0.00000 -0.00165 0.00000 0.00000 0.00324
|
|
56 5PY 0.00188 0.00000 -0.00478 -0.00132 0.00000
|
|
57 5PZ -0.00776 0.00000 0.00424 -0.00357 0.00000
|
|
58 6PX 0.00000 -0.00158 0.00000 0.00000 0.00300
|
|
59 6PY 0.00155 0.00000 -0.00321 -0.00073 0.00000
|
|
60 6PZ -0.00626 0.00000 0.00369 -0.00286 0.00000
|
|
61 7PX 0.00000 -0.00070 0.00000 0.00000 0.00121
|
|
62 7PY 0.00000 0.00000 -0.00007 -0.00008 0.00000
|
|
63 7PZ -0.00101 0.00000 0.00071 -0.00043 0.00000
|
|
64 8D 0 -0.00012 0.00000 0.00017 0.00001 0.00000
|
|
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00001
|
|
66 8D-1 -0.00027 0.00000 0.00002 -0.00021 0.00000
|
|
67 8D+2 0.00009 0.00000 0.00014 0.00018 0.00000
|
|
68 8D-2 0.00000 0.00005 0.00000 0.00000 -0.00007
|
|
69 9D 0 -0.00063 0.00000 0.00052 -0.00022 0.00000
|
|
70 9D+1 0.00000 0.00002 0.00000 0.00000 -0.00001
|
|
71 9D-1 -0.00052 0.00000 0.00029 -0.00026 0.00000
|
|
72 9D+2 -0.00022 0.00000 0.00026 -0.00002 0.00000
|
|
73 9D-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
51 52 53 54 55
|
|
51 3 O 1S 1.04584
|
|
52 2S -0.09133 0.22775
|
|
53 3S -0.14271 0.28117 0.35572
|
|
54 4S -0.02532 0.04509 0.06218 0.01677
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.27567
|
|
56 5PY 0.01777 -0.04141 -0.08681 -0.04417 0.00000
|
|
57 5PZ 0.00856 -0.02003 -0.03924 -0.00749 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.21080
|
|
59 6PY 0.00196 -0.01646 -0.03920 -0.02385 0.00000
|
|
60 6PZ 0.00049 -0.00742 -0.01447 0.00059 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.02984
|
|
62 7PY -0.00184 0.00173 0.00206 0.00021 0.00000
|
|
63 7PZ -0.00092 0.00107 0.00309 0.00248 0.00000
|
|
64 8D 0 0.00016 -0.00007 0.00019 0.00050 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00633
|
|
66 8D-1 -0.00095 0.00178 0.00066 -0.00052 0.00000
|
|
67 8D+2 0.00080 -0.00164 -0.00076 0.00073 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.01071
|
|
69 9D 0 0.00043 -0.00047 -0.00030 0.00101 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.01315
|
|
71 9D-1 -0.00095 0.00013 0.00027 0.00088 0.00000
|
|
72 9D+2 0.00110 -0.00072 -0.00088 0.00025 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.02199
|
|
56 57 58 59 60
|
|
56 5PY 0.29590
|
|
57 5PZ -0.03167 0.36337
|
|
58 6PX 0.00000 0.00000 0.16135
|
|
59 6PY 0.17897 -0.04496 0.00000 0.11128
|
|
60 6PZ -0.04895 0.25365 0.00000 -0.04651 0.18070
|
|
61 7PX 0.00000 0.00000 0.02307 0.00000 0.00000
|
|
62 7PY 0.00484 -0.01079 0.00000 0.00370 -0.00776
|
|
63 7PZ -0.01829 0.03209 0.00000 -0.01257 0.02458
|
|
64 8D 0 -0.00683 0.00742 0.00000 -0.00476 0.00559
|
|
65 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000
|
|
66 8D-1 0.00567 0.01121 0.00000 0.00258 0.00717
|
|
67 8D+2 -0.01053 -0.00010 0.00000 -0.00647 0.00073
|
|
68 8D-2 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
69 9D 0 -0.01156 0.01558 0.00000 -0.00835 0.01171
|
|
70 9D+1 0.00000 0.00000 0.01001 0.00000 0.00000
|
|
71 9D-1 -0.00482 0.00996 0.00000 -0.00362 0.00743
|
|
72 9D+2 -0.00722 0.00885 0.00000 -0.00529 0.00654
|
|
73 9D-2 0.00000 0.00000 0.01675 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00365
|
|
62 7PY 0.00000 0.00045
|
|
63 7PZ 0.00000 -0.00115 0.00425
|
|
64 8D 0 0.00000 -0.00031 0.00087 0.00031
|
|
65 8D+1 0.00065 0.00000 0.00000 0.00000 0.00015
|
|
66 8D-1 0.00000 -0.00019 0.00055 0.00009 0.00000
|
|
67 8D+2 0.00000 -0.00019 0.00047 0.00025 0.00000
|
|
68 8D-2 0.00106 0.00000 0.00000 0.00000 0.00026
|
|
69 9D 0 0.00000 -0.00053 0.00174 0.00057 0.00000
|
|
70 9D+1 0.00134 0.00000 0.00000 0.00000 0.00031
|
|
71 9D-1 0.00000 -0.00027 0.00108 0.00028 0.00000
|
|
72 9D+2 0.00000 -0.00034 0.00093 0.00037 0.00000
|
|
73 9D-2 0.00226 0.00000 0.00000 0.00000 0.00052
|
|
66 67 68 69 70
|
|
66 8D-1 0.00059
|
|
67 8D+2 -0.00031 0.00046
|
|
68 8D-2 0.00000 0.00000 0.00044
|
|
69 9D 0 0.00028 0.00039 0.00000 0.00123
|
|
70 9D+1 0.00000 0.00000 0.00053 0.00000 0.00064
|
|
71 9D-1 0.00027 0.00009 0.00000 0.00065 0.00000
|
|
72 9D+2 0.00013 0.00028 0.00000 0.00074 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00088 0.00000 0.00107
|
|
71 72 73
|
|
71 9D-1 0.00044
|
|
72 9D+2 0.00033 0.00049
|
|
73 9D-2 0.00000 0.00000 0.00179
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08438
|
|
2 2S -0.31115 1.15078
|
|
3 3S 0.03361 -0.10856 0.30123
|
|
4 4S 0.03439 -0.12671 0.21031 0.27423
|
|
5 5S -0.00009 -0.00121 -0.00363 0.03330 0.01111
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00398 0.01623 -0.02598 -0.08252 -0.01588
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01101 -0.04592 0.06632 0.20931 0.03981
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.01065 -0.03945 0.07516 0.11028 0.01383
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00083 -0.00306 0.00546 0.00580 0.00089
|
|
18 10D 0 0.00127 -0.00529 0.00768 0.02073 0.00691
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00127 -0.00660 0.00565 0.04428 0.01346
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00096 -0.00363 0.00735 0.01427 0.00228
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00218 -0.00718 0.01758 0.00986 -0.00085
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
|
|
29 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
|
|
30 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
|
|
31 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
|
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 5PY -0.01063 0.03297 -0.07852 0.01115 0.01318
|
|
34 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
|
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 6PY -0.00603 0.01919 -0.04102 0.01654 0.00882
|
|
37 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
|
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 7PY 0.00009 -0.00051 -0.00132 -0.00134 -0.00057
|
|
40 7PZ -0.00128 0.00506 -0.00684 -0.01268 -0.00299
|
|
41 8D 0 -0.00012 0.00036 -0.00107 0.00085 0.00012
|
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 8D-1 -0.00076 0.00251 -0.00572 -0.00011 0.00137
|
|
44 8D+2 -0.00062 0.00201 -0.00468 0.00123 0.00110
|
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D 0 -0.00024 0.00077 -0.00141 0.00167 0.00034
|
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.00080 0.00325 -0.00285 -0.00133 0.00042
|
|
49 9D+2 -0.00055 0.00212 -0.00185 0.00179 0.00059
|
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.00034 0.00122 0.00086 0.03651 0.01180
|
|
52 2S -0.00046 0.00159 -0.00973 -0.06512 -0.02003
|
|
53 3S -0.00286 0.00887 -0.03023 -0.09246 -0.02426
|
|
54 4S -0.00008 0.00057 0.00311 -0.00631 -0.00294
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.01063 -0.03297 0.07852 -0.01115 -0.01318
|
|
57 5PZ 0.00304 -0.00691 0.02414 -0.04780 -0.02770
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6PY 0.00603 -0.01919 0.04102 -0.01654 -0.00882
|
|
60 6PZ 0.00066 -0.00028 0.00429 -0.04371 -0.01966
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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39 7PY -0.00028 0.00000 0.00184 -0.00173 -0.00206
|
|
40 7PZ -0.00065 0.00000 -0.00092 0.00107 0.00309
|
|
41 8D 0 -0.00015 0.00000 0.00016 -0.00007 0.00019
|
|
42 8D+1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
43 8D-1 -0.00031 0.00000 0.00095 -0.00178 -0.00066
|
|
44 8D+2 -0.00036 0.00000 0.00080 -0.00164 -0.00076
|
|
45 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
46 9D 0 -0.00022 0.00000 0.00043 -0.00047 -0.00030
|
|
47 9D+1 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
48 9D-1 -0.00014 0.00000 0.00095 -0.00013 -0.00027
|
|
49 9D+2 -0.00026 0.00000 0.00110 -0.00072 -0.00088
|
|
50 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000
|
|
51 3 O 1S -0.00355 0.00000 0.00043 -0.00041 -0.00473
|
|
52 2S 0.00476 0.00000 -0.00041 0.00060 0.00928
|
|
53 3S 0.00511 0.00000 -0.00473 0.00928 0.01711
|
|
54 4S 0.00150 0.00000 -0.00241 0.00503 0.00169
|
|
55 5PX 0.00000 -0.00464 0.00000 0.00000 0.00000
|
|
56 5PY 0.00461 0.00000 0.00414 -0.01151 0.00826
|
|
57 5PZ -0.00209 0.00000 -0.00693 0.01624 0.02119
|
|
58 6PX 0.00000 -0.00363 0.00000 0.00000 0.00000
|
|
59 6PY 0.00300 0.00000 -0.00117 -0.00077 0.01176
|
|
60 6PZ -0.00193 0.00000 -0.00657 0.01477 0.01626
|
|
61 7PX 0.00000 -0.00064 0.00000 0.00000 0.00000
|
|
62 7PY 0.00028 0.00000 0.00017 0.00000 0.00037
|
|
63 7PZ -0.00065 0.00000 -0.00098 0.00232 0.00103
|
|
64 8D 0 -0.00015 0.00000 -0.00003 0.00028 0.00011
|
|
65 8D+1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00031 0.00000 -0.00015 0.00021 0.00085
|
|
67 8D+2 -0.00036 0.00000 0.00003 0.00011 -0.00049
|
|
68 8D-2 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.00022 0.00000 0.00019 -0.00016 -0.00044
|
|
70 9D+1 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
71 9D-1 0.00014 0.00000 -0.00047 0.00087 0.00054
|
|
72 9D+2 -0.00026 0.00000 0.00120 -0.00160 -0.00193
|
|
73 9D-2 0.00000 -0.00033 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.01677
|
|
32 5PX 0.00000 0.27567
|
|
33 5PY 0.04417 0.00000 0.29590
|
|
34 5PZ -0.00749 0.00000 0.03167 0.36337
|
|
35 6PX 0.00000 0.21080 0.00000 0.00000 0.16135
|
|
36 6PY 0.02385 0.00000 0.17897 0.04496 0.00000
|
|
37 6PZ 0.00059 0.00000 0.04895 0.25365 0.00000
|
|
38 7PX 0.00000 0.02984 0.00000 0.00000 0.02307
|
|
39 7PY -0.00021 0.00000 0.00484 0.01079 0.00000
|
|
40 7PZ 0.00248 0.00000 0.01829 0.03209 0.00000
|
|
41 8D 0 0.00050 0.00000 0.00683 0.00742 0.00000
|
|
42 8D+1 0.00000 0.00633 0.00000 0.00000 0.00482
|
|
43 8D-1 0.00052 0.00000 0.00567 -0.01121 0.00000
|
|
44 8D+2 0.00073 0.00000 0.01053 -0.00010 0.00000
|
|
45 8D-2 0.00000 -0.01071 0.00000 0.00000 -0.00813
|
|
46 9D 0 0.00101 0.00000 0.01156 0.01558 0.00000
|
|
47 9D+1 0.00000 0.01315 0.00000 0.00000 0.01001
|
|
48 9D-1 -0.00088 0.00000 -0.00482 -0.00996 0.00000
|
|
49 9D+2 0.00025 0.00000 0.00722 0.00885 0.00000
|
|
50 9D-2 0.00000 -0.02199 0.00000 0.00000 -0.01675
|
|
51 3 O 1S -0.00241 0.00000 -0.00414 -0.00693 0.00000
|
|
52 2S 0.00503 0.00000 0.01151 0.01624 0.00000
|
|
53 3S 0.00169 0.00000 -0.00826 0.02119 0.00000
|
|
54 4S -0.00471 0.00000 -0.03200 -0.00902 0.00000
|
|
55 5PX 0.00000 -0.07694 0.00000 0.00000 -0.06511
|
|
56 5PY 0.03200 0.00000 0.05946 0.02586 0.00000
|
|
57 5PZ -0.00902 0.00000 -0.02586 0.02040 0.00000
|
|
58 6PX 0.00000 -0.06511 0.00000 0.00000 -0.05455
|
|
59 6PY 0.02020 0.00000 0.03001 0.02016 0.00000
|
|
60 6PZ -0.01012 0.00000 -0.03657 0.00750 0.00000
|
|
61 7PX 0.00000 -0.01870 0.00000 0.00000 -0.01491
|
|
62 7PY 0.00083 0.00000 -0.00008 -0.00450 0.00000
|
|
63 7PZ -0.00356 0.00000 -0.01419 0.00283 0.00000
|
|
64 8D 0 -0.00065 0.00000 0.00040 -0.00081 0.00000
|
|
65 8D+1 0.00000 -0.00079 0.00000 0.00000 -0.00075
|
|
66 8D-1 0.00063 0.00000 0.00036 0.00026 0.00000
|
|
67 8D+2 -0.00103 0.00000 0.00063 -0.00065 0.00000
|
|
68 8D-2 0.00000 -0.00062 0.00000 0.00000 -0.00074
|
|
69 9D 0 -0.00136 0.00000 -0.00188 -0.00776 0.00000
|
|
70 9D+1 0.00000 -0.00165 0.00000 0.00000 -0.00158
|
|
71 9D-1 -0.00077 0.00000 -0.00478 -0.00424 0.00000
|
|
72 9D+2 -0.00091 0.00000 0.00132 -0.00357 0.00000
|
|
73 9D-2 0.00000 -0.00324 0.00000 0.00000 -0.00300
|
|
36 37 38 39 40
|
|
36 6PY 0.11128
|
|
37 6PZ 0.04651 0.18070
|
|
38 7PX 0.00000 0.00000 0.00365
|
|
39 7PY 0.00370 0.00776 0.00000 0.00045
|
|
40 7PZ 0.01257 0.02458 0.00000 0.00115 0.00425
|
|
41 8D 0 0.00476 0.00559 0.00000 0.00031 0.00087
|
|
42 8D+1 0.00000 0.00000 0.00065 0.00000 0.00000
|
|
43 8D-1 0.00258 -0.00717 0.00000 -0.00019 -0.00055
|
|
44 8D+2 0.00647 0.00073 0.00000 0.00019 0.00047
|
|
45 8D-2 0.00000 0.00000 -0.00106 0.00000 0.00000
|
|
46 9D 0 0.00835 0.01171 0.00000 0.00053 0.00174
|
|
47 9D+1 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
48 9D-1 -0.00362 -0.00743 0.00000 -0.00027 -0.00108
|
|
49 9D+2 0.00529 0.00654 0.00000 0.00034 0.00093
|
|
50 9D-2 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
51 3 O 1S 0.00117 -0.00657 0.00000 -0.00017 -0.00098
|
|
52 2S 0.00077 0.01477 0.00000 0.00000 0.00232
|
|
53 3S -0.01176 0.01626 0.00000 -0.00037 0.00103
|
|
54 4S -0.02020 -0.01012 0.00000 -0.00083 -0.00356
|
|
55 5PX 0.00000 0.00000 -0.01870 0.00000 0.00000
|
|
56 5PY 0.03001 0.03657 0.00000 -0.00008 0.01419
|
|
57 5PZ -0.02016 0.00750 0.00000 0.00450 0.00283
|
|
58 6PX 0.00000 0.00000 -0.01491 0.00000 0.00000
|
|
59 6PY 0.01459 0.02555 0.00000 -0.00039 0.00878
|
|
60 6PZ -0.02555 -0.00163 0.00000 0.00276 0.00005
|
|
61 7PX 0.00000 0.00000 -0.00303 0.00000 0.00000
|
|
62 7PY -0.00039 -0.00276 0.00000 -0.00029 -0.00031
|
|
63 7PZ -0.00878 0.00005 0.00000 0.00031 -0.00045
|
|
64 8D 0 0.00031 -0.00096 0.00000 0.00011 -0.00024
|
|
65 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
66 8D-1 -0.00018 0.00033 0.00000 0.00010 0.00026
|
|
67 8D+2 0.00077 -0.00093 0.00000 0.00006 -0.00037
|
|
68 8D-2 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
69 9D 0 -0.00155 -0.00626 0.00000 0.00000 -0.00101
|
|
70 9D+1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
71 9D-1 -0.00321 -0.00369 0.00000 -0.00007 -0.00071
|
|
72 9D+2 0.00073 -0.00286 0.00000 0.00008 -0.00043
|
|
73 9D-2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D 0 0.00031
|
|
42 8D+1 0.00000 0.00015
|
|
43 8D-1 -0.00009 0.00000 0.00059
|
|
44 8D+2 0.00025 0.00000 0.00031 0.00046
|
|
45 8D-2 0.00000 -0.00026 0.00000 0.00000 0.00044
|
|
46 9D 0 0.00057 0.00000 -0.00028 0.00039 0.00000
|
|
47 9D+1 0.00000 0.00031 0.00000 0.00000 -0.00053
|
|
48 9D-1 -0.00028 0.00000 0.00027 -0.00009 0.00000
|
|
49 9D+2 0.00037 0.00000 -0.00013 0.00028 0.00000
|
|
50 9D-2 0.00000 -0.00052 0.00000 0.00000 0.00088
|
|
51 3 O 1S -0.00003 0.00000 0.00015 0.00003 0.00000
|
|
52 2S 0.00028 0.00000 -0.00021 0.00011 0.00000
|
|
53 3S 0.00011 0.00000 -0.00085 -0.00049 0.00000
|
|
54 4S -0.00065 0.00000 -0.00063 -0.00103 0.00000
|
|
55 5PX 0.00000 -0.00079 0.00000 0.00000 0.00062
|
|
56 5PY -0.00040 0.00000 0.00036 -0.00063 0.00000
|
|
57 5PZ -0.00081 0.00000 -0.00026 -0.00065 0.00000
|
|
58 6PX 0.00000 -0.00075 0.00000 0.00000 0.00074
|
|
59 6PY -0.00031 0.00000 -0.00018 -0.00077 0.00000
|
|
60 6PZ -0.00096 0.00000 -0.00033 -0.00093 0.00000
|
|
61 7PX 0.00000 -0.00033 0.00000 0.00000 0.00050
|
|
62 7PY -0.00011 0.00000 0.00010 -0.00006 0.00000
|
|
63 7PZ -0.00024 0.00000 -0.00026 -0.00037 0.00000
|
|
64 8D 0 0.00004 0.00000 0.00006 0.00009 0.00000
|
|
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00003
|
|
66 8D-1 -0.00006 0.00000 -0.00001 -0.00006 0.00000
|
|
67 8D+2 0.00009 0.00000 0.00006 0.00015 0.00000
|
|
68 8D-2 0.00000 0.00003 0.00000 0.00000 -0.00007
|
|
69 9D 0 -0.00012 0.00000 0.00027 0.00009 0.00000
|
|
70 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00005
|
|
71 9D-1 -0.00017 0.00000 0.00002 -0.00014 0.00000
|
|
72 9D+2 0.00001 0.00000 0.00021 0.00018 0.00000
|
|
73 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00007
|
|
46 47 48 49 50
|
|
46 9D 0 0.00123
|
|
47 9D+1 0.00000 0.00064
|
|
48 9D-1 -0.00065 0.00000 0.00044
|
|
49 9D+2 0.00074 0.00000 -0.00033 0.00049
|
|
50 9D-2 0.00000 -0.00107 0.00000 0.00000 0.00179
|
|
51 3 O 1S 0.00019 0.00000 0.00047 0.00120 0.00000
|
|
52 2S -0.00016 0.00000 -0.00087 -0.00160 0.00000
|
|
53 3S -0.00044 0.00000 -0.00054 -0.00193 0.00000
|
|
54 4S -0.00136 0.00000 0.00077 -0.00091 0.00000
|
|
55 5PX 0.00000 -0.00165 0.00000 0.00000 0.00324
|
|
56 5PY 0.00188 0.00000 -0.00478 -0.00132 0.00000
|
|
57 5PZ -0.00776 0.00000 0.00424 -0.00357 0.00000
|
|
58 6PX 0.00000 -0.00158 0.00000 0.00000 0.00300
|
|
59 6PY 0.00155 0.00000 -0.00321 -0.00073 0.00000
|
|
60 6PZ -0.00626 0.00000 0.00369 -0.00286 0.00000
|
|
61 7PX 0.00000 -0.00070 0.00000 0.00000 0.00121
|
|
62 7PY 0.00000 0.00000 -0.00007 -0.00008 0.00000
|
|
63 7PZ -0.00101 0.00000 0.00071 -0.00043 0.00000
|
|
64 8D 0 -0.00012 0.00000 0.00017 0.00001 0.00000
|
|
65 8D+1 0.00000 0.00001 0.00000 0.00000 -0.00001
|
|
66 8D-1 -0.00027 0.00000 0.00002 -0.00021 0.00000
|
|
67 8D+2 0.00009 0.00000 0.00014 0.00018 0.00000
|
|
68 8D-2 0.00000 0.00005 0.00000 0.00000 -0.00007
|
|
69 9D 0 -0.00063 0.00000 0.00052 -0.00022 0.00000
|
|
70 9D+1 0.00000 0.00002 0.00000 0.00000 -0.00001
|
|
71 9D-1 -0.00052 0.00000 0.00029 -0.00026 0.00000
|
|
72 9D+2 -0.00022 0.00000 0.00026 -0.00002 0.00000
|
|
73 9D-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
51 52 53 54 55
|
|
51 3 O 1S 1.04584
|
|
52 2S -0.09133 0.22775
|
|
53 3S -0.14271 0.28117 0.35572
|
|
54 4S -0.02532 0.04509 0.06218 0.01677
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.27567
|
|
56 5PY 0.01777 -0.04141 -0.08681 -0.04417 0.00000
|
|
57 5PZ 0.00856 -0.02003 -0.03924 -0.00749 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.21080
|
|
59 6PY 0.00196 -0.01646 -0.03920 -0.02385 0.00000
|
|
60 6PZ 0.00049 -0.00742 -0.01447 0.00059 0.00000
|
|
61 7PX 0.00000 0.00000 0.00000 0.00000 0.02984
|
|
62 7PY -0.00184 0.00173 0.00206 0.00021 0.00000
|
|
63 7PZ -0.00092 0.00107 0.00309 0.00248 0.00000
|
|
64 8D 0 0.00016 -0.00007 0.00019 0.00050 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00633
|
|
66 8D-1 -0.00095 0.00178 0.00066 -0.00052 0.00000
|
|
67 8D+2 0.00080 -0.00164 -0.00076 0.00073 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.01071
|
|
69 9D 0 0.00043 -0.00047 -0.00030 0.00101 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.01315
|
|
71 9D-1 -0.00095 0.00013 0.00027 0.00088 0.00000
|
|
72 9D+2 0.00110 -0.00072 -0.00088 0.00025 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.02199
|
|
56 57 58 59 60
|
|
56 5PY 0.29590
|
|
57 5PZ -0.03167 0.36337
|
|
58 6PX 0.00000 0.00000 0.16135
|
|
59 6PY 0.17897 -0.04496 0.00000 0.11128
|
|
60 6PZ -0.04895 0.25365 0.00000 -0.04651 0.18070
|
|
61 7PX 0.00000 0.00000 0.02307 0.00000 0.00000
|
|
62 7PY 0.00484 -0.01079 0.00000 0.00370 -0.00776
|
|
63 7PZ -0.01829 0.03209 0.00000 -0.01257 0.02458
|
|
64 8D 0 -0.00683 0.00742 0.00000 -0.00476 0.00559
|
|
65 8D+1 0.00000 0.00000 0.00482 0.00000 0.00000
|
|
66 8D-1 0.00567 0.01121 0.00000 0.00258 0.00717
|
|
67 8D+2 -0.01053 -0.00010 0.00000 -0.00647 0.00073
|
|
68 8D-2 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
69 9D 0 -0.01156 0.01558 0.00000 -0.00835 0.01171
|
|
70 9D+1 0.00000 0.00000 0.01001 0.00000 0.00000
|
|
71 9D-1 -0.00482 0.00996 0.00000 -0.00362 0.00743
|
|
72 9D+2 -0.00722 0.00885 0.00000 -0.00529 0.00654
|
|
73 9D-2 0.00000 0.00000 0.01675 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00365
|
|
62 7PY 0.00000 0.00045
|
|
63 7PZ 0.00000 -0.00115 0.00425
|
|
64 8D 0 0.00000 -0.00031 0.00087 0.00031
|
|
65 8D+1 0.00065 0.00000 0.00000 0.00000 0.00015
|
|
66 8D-1 0.00000 -0.00019 0.00055 0.00009 0.00000
|
|
67 8D+2 0.00000 -0.00019 0.00047 0.00025 0.00000
|
|
68 8D-2 0.00106 0.00000 0.00000 0.00000 0.00026
|
|
69 9D 0 0.00000 -0.00053 0.00174 0.00057 0.00000
|
|
70 9D+1 0.00134 0.00000 0.00000 0.00000 0.00031
|
|
71 9D-1 0.00000 -0.00027 0.00108 0.00028 0.00000
|
|
72 9D+2 0.00000 -0.00034 0.00093 0.00037 0.00000
|
|
73 9D-2 0.00226 0.00000 0.00000 0.00000 0.00052
|
|
66 67 68 69 70
|
|
66 8D-1 0.00059
|
|
67 8D+2 -0.00031 0.00046
|
|
68 8D-2 0.00000 0.00000 0.00044
|
|
69 9D 0 0.00028 0.00039 0.00000 0.00123
|
|
70 9D+1 0.00000 0.00000 0.00053 0.00000 0.00064
|
|
71 9D-1 0.00027 0.00009 0.00000 0.00065 0.00000
|
|
72 9D+2 0.00013 0.00028 0.00000 0.00074 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00088 0.00000 0.00107
|
|
71 72 73
|
|
71 9D-1 0.00044
|
|
72 9D+2 0.00033 0.00049
|
|
73 9D-2 0.00000 0.00000 0.00179
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16877
|
|
2 2S -0.16911 2.30157
|
|
3 3S -0.00308 -0.03723 0.60247
|
|
4 4S 0.00299 -0.07527 0.35625 0.54846
|
|
5 5S 0.00000 -0.00033 -0.00370 0.05304 0.02222
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 O 1S 0.00000 0.00000 0.00002 0.00269 0.00082
|
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30 3S -0.00329 0.00000 -0.05247 0.44550 0.71145
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36 6PY 0.00141 0.00000 0.00000 0.00000 0.00000
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61 7PX 0.00000 0.00042 0.00000 0.00000 0.00000
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62 7PY 0.00014 0.00000 0.00001 0.00000 0.00030
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63 7PZ 0.00007 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
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72 9D+2 -0.00003 0.00000 -0.00001 0.00009 0.00039
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73 9D-2 0.00000 0.00004 0.00000 0.00000 0.00000
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31 32 33 34 35
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31 4S 0.03354
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32 5PX 0.00000 0.55135
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33 5PY 0.00000 0.00000 0.59179
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34 5PZ 0.00000 0.00000 0.00000 0.72674
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35 6PX 0.00000 0.21134 0.00000 0.00000 0.32270
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36 6PY 0.00000 0.00000 0.17942 0.00000 0.00000
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37 6PZ 0.00000 0.00000 0.00000 0.25429 0.00000
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38 7PX 0.00000 0.00780 0.00000 0.00000 0.02634
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39 7PY 0.00000 0.00000 0.00126 0.00000 0.00000
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43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 3 O 1S -0.00006 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00078 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00062 0.00000 0.00012 0.00000 0.00000
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54 4S -0.00393 0.00000 0.00252 0.00000 0.00000
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59 6PY 0.00868 0.00000 -0.00197 0.00000 0.00000
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60 6PZ 0.00000 0.00000 0.00000 0.00006 0.00000
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61 7PX 0.00000 -0.00117 0.00000 0.00000 -0.00505
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62 7PY 0.00096 0.00000 0.00001 0.00000 0.00000
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63 7PZ 0.00000 0.00000 0.00000 0.00018 0.00000
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69 9D 0 0.00015 0.00000 -0.00008 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 -0.00007 0.00000
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72 9D+2 0.00017 0.00000 0.00010 0.00000 0.00000
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73 9D-2 0.00000 -0.00005 0.00000 0.00000 -0.00052
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36 37 38 39 40
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36 6PY 0.22255
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37 6PZ 0.00000 0.36140
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38 7PX 0.00000 0.00000 0.00731
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39 7PY 0.00422 0.00000 0.00000 0.00091
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40 7PZ 0.00000 0.02806 0.00000 0.00000 0.00850
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41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 3 O 1S -0.00001 0.00000 0.00000 0.00001 0.00000
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52 2S -0.00004 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00251 0.00000 0.00000 0.00030 0.00000
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54 4S 0.00868 0.00000 0.00000 0.00096 0.00000
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55 5PX 0.00000 0.00000 -0.00117 0.00000 0.00000
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56 5PY -0.00197 0.00000 0.00000 0.00001 0.00000
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57 5PZ 0.00000 0.00006 0.00000 0.00000 0.00018
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58 6PX 0.00000 0.00000 -0.00505 0.00000 0.00000
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59 6PY -0.00707 0.00000 0.00000 0.00019 0.00000
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60 6PZ 0.00000 -0.00016 0.00000 0.00000 0.00002
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61 7PX 0.00000 0.00000 -0.00284 0.00000 0.00000
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62 7PY 0.00019 0.00000 0.00000 0.00014 0.00000
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63 7PZ 0.00000 0.00002 0.00000 0.00000 -0.00042
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64 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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67 8D+2 0.00005 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
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69 9D 0 -0.00036 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 -0.00064 0.00000 0.00000 -0.00018
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72 9D+2 0.00030 0.00000 0.00000 0.00001 0.00000
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73 9D-2 0.00000 0.00000 -0.00031 0.00000 0.00000
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41 42 43 44 45
|
|
41 8D 0 0.00062
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42 8D+1 0.00000 0.00030
|
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43 8D-1 0.00000 0.00000 0.00118
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44 8D+2 0.00000 0.00000 0.00000 0.00092
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45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00088
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46 9D 0 0.00059 0.00000 0.00000 0.00000 0.00000
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47 9D+1 0.00000 0.00032 0.00000 0.00000 0.00000
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48 9D-1 0.00000 0.00000 0.00028 0.00000 0.00000
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49 9D+2 0.00000 0.00000 0.00000 0.00029 0.00000
|
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00091
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51 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00000 0.00000 0.00000 0.00001 0.00000
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54 4S 0.00001 0.00000 0.00000 0.00003 0.00000
|
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55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
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59 6PY 0.00001 0.00000 0.00000 0.00005 0.00000
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60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
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62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
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64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
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73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 47 48 49 50
|
|
46 9D 0 0.00245
|
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47 9D+1 0.00000 0.00129
|
|
48 9D-1 0.00000 0.00000 0.00089
|
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49 9D+2 0.00000 0.00000 0.00000 0.00097
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00358
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|
51 3 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
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52 2S 0.00001 0.00000 0.00000 0.00009 0.00000
|
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53 3S 0.00005 0.00000 0.00000 0.00039 0.00000
|
|
54 4S 0.00015 0.00000 0.00000 0.00017 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
56 5PY -0.00008 0.00000 0.00000 0.00010 0.00000
|
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57 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
59 6PY -0.00036 0.00000 0.00000 0.00030 0.00000
|
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60 6PZ 0.00000 0.00000 -0.00064 0.00000 0.00000
|
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61 7PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
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62 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
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63 7PZ 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 -0.00010 0.00000 0.00000 -0.00004 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 9D-1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
72 9D+2 -0.00004 0.00000 0.00000 -0.00001 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
51 52 53 54 55
|
|
51 3 O 1S 2.09168
|
|
52 2S -0.04113 0.45549
|
|
53 3S -0.05247 0.44550 0.71145
|
|
54 4S -0.00354 0.03499 0.09073 0.03354
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.55135
|
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6PX 0.00000 0.00000 0.00000 0.00000 0.21134
|
|
59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 7PX 0.00000 0.00000 0.00000 0.00000 0.00780
|
|
62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 5PY 0.59179
|
|
57 5PZ 0.00000 0.72674
|
|
58 6PX 0.00000 0.00000 0.32270
|
|
59 6PY 0.17942 0.00000 0.00000 0.22255
|
|
60 6PZ 0.00000 0.25429 0.00000 0.00000 0.36140
|
|
61 7PX 0.00000 0.00000 0.02634 0.00000 0.00000
|
|
62 7PY 0.00126 0.00000 0.00000 0.00422 0.00000
|
|
63 7PZ 0.00000 0.00839 0.00000 0.00000 0.02806
|
|
64 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 7PX 0.00731
|
|
62 7PY 0.00000 0.00091
|
|
63 7PZ 0.00000 0.00000 0.00850
|
|
64 8D 0 0.00000 0.00000 0.00000 0.00062
|
|
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00059 0.00000
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 8D-1 0.00118
|
|
67 8D+2 0.00000 0.00092
|
|
68 8D-2 0.00000 0.00000 0.00088
|
|
69 9D 0 0.00000 0.00000 0.00000 0.00245
|
|
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00129
|
|
71 9D-1 0.00028 0.00000 0.00000 0.00000 0.00000
|
|
72 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
73 9D-2 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
71 72 73
|
|
71 9D-1 0.00089
|
|
72 9D+2 0.00000 0.00097
|
|
73 9D-2 0.00000 0.00000 0.00358
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 2.00011 1.00006 1.00006 0.00000
|
|
2 2S 2.00701 1.00351 1.00351 0.00000
|
|
3 3S 1.00385 0.50192 0.50192 0.00000
|
|
4 4S 0.56352 0.28176 0.28176 0.00000
|
|
5 5S -0.01385 -0.00692 -0.00692 0.00000
|
|
6 6PX 1.99524 0.99762 0.99762 0.00000
|
|
7 6PY 1.99677 0.99839 0.99839 0.00000
|
|
8 6PZ 1.99747 0.99873 0.99873 0.00000
|
|
9 7PX 0.49665 0.24833 0.24833 0.00000
|
|
10 7PY 0.64748 0.32374 0.32374 0.00000
|
|
11 7PZ 0.80886 0.40443 0.40443 0.00000
|
|
12 8PX 0.26669 0.13334 0.13334 0.00000
|
|
13 8PY -0.02969 -0.01485 -0.01485 0.00000
|
|
14 8PZ 0.23101 0.11550 0.11550 0.00000
|
|
15 9PX -0.00339 -0.00169 -0.00169 0.00000
|
|
16 9PY -0.00786 -0.00393 -0.00393 0.00000
|
|
17 9PZ -0.00843 -0.00421 -0.00421 0.00000
|
|
18 10D 0 0.08789 0.04394 0.04394 0.00000
|
|
19 10D+1 0.02096 0.01048 0.01048 0.00000
|
|
20 10D-1 0.16209 0.08105 0.08105 0.00000
|
|
21 10D+2 0.12773 0.06387 0.06387 0.00000
|
|
22 10D-2 0.13069 0.06534 0.06534 0.00000
|
|
23 11D 0 0.00489 0.00245 0.00245 0.00000
|
|
24 11D+1 -0.00485 -0.00243 -0.00243 0.00000
|
|
25 11D-1 -0.01670 -0.00835 -0.00835 0.00000
|
|
26 11D+2 -0.00209 -0.00105 -0.00105 0.00000
|
|
27 11D-2 0.01385 0.00692 0.00692 0.00000
|
|
28 2 O 1S 1.99924 0.99962 0.99962 0.00000
|
|
29 2S 0.86040 0.43020 0.43020 0.00000
|
|
30 3S 1.05478 0.52739 0.52739 0.00000
|
|
31 4S 0.13445 0.06722 0.06722 0.00000
|
|
32 5PX 0.81315 0.40658 0.40658 0.00000
|
|
33 5PY 0.89355 0.44678 0.44678 0.00000
|
|
34 5PZ 1.03658 0.51829 0.51829 0.00000
|
|
35 6PX 0.65884 0.32942 0.32942 0.00000
|
|
36 6PY 0.51663 0.25831 0.25831 0.00000
|
|
37 6PZ 0.66170 0.33085 0.33085 0.00000
|
|
38 7PX 0.04065 0.02033 0.02033 0.00000
|
|
39 7PY 0.01127 0.00564 0.00564 0.00000
|
|
40 7PZ 0.02321 0.01160 0.01160 0.00000
|
|
41 8D 0 0.00248 0.00124 0.00124 0.00000
|
|
42 8D+1 0.00139 0.00070 0.00070 0.00000
|
|
43 8D-1 0.00551 0.00276 0.00276 0.00000
|
|
44 8D+2 0.00444 0.00222 0.00222 0.00000
|
|
45 8D-2 0.00394 0.00197 0.00197 0.00000
|
|
46 9D 0 0.00856 0.00428 0.00428 0.00000
|
|
47 9D+1 0.00687 0.00344 0.00344 0.00000
|
|
48 9D-1 0.00264 0.00132 0.00132 0.00000
|
|
49 9D+2 0.00452 0.00226 0.00226 0.00000
|
|
50 9D-2 0.01723 0.00861 0.00861 0.00000
|
|
51 3 O 1S 1.99924 0.99962 0.99962 0.00000
|
|
52 2S 0.86040 0.43020 0.43020 0.00000
|
|
53 3S 1.05478 0.52739 0.52739 0.00000
|
|
54 4S 0.13445 0.06722 0.06722 0.00000
|
|
55 5PX 0.81315 0.40658 0.40658 0.00000
|
|
56 5PY 0.89355 0.44678 0.44678 0.00000
|
|
57 5PZ 1.03658 0.51829 0.51829 0.00000
|
|
58 6PX 0.65884 0.32942 0.32942 0.00000
|
|
59 6PY 0.51663 0.25831 0.25831 0.00000
|
|
60 6PZ 0.66170 0.33085 0.33085 0.00000
|
|
61 7PX 0.04065 0.02033 0.02033 0.00000
|
|
62 7PY 0.01127 0.00564 0.00564 0.00000
|
|
63 7PZ 0.02321 0.01160 0.01160 0.00000
|
|
64 8D 0 0.00248 0.00124 0.00124 0.00000
|
|
65 8D+1 0.00139 0.00070 0.00070 0.00000
|
|
66 8D-1 0.00551 0.00276 0.00276 0.00000
|
|
67 8D+2 0.00444 0.00222 0.00222 0.00000
|
|
68 8D-2 0.00394 0.00197 0.00197 0.00000
|
|
69 9D 0 0.00856 0.00428 0.00428 0.00000
|
|
70 9D+1 0.00687 0.00344 0.00344 0.00000
|
|
71 9D-1 0.00264 0.00132 0.00132 0.00000
|
|
72 9D+2 0.00452 0.00226 0.00226 0.00000
|
|
73 9D-2 0.01723 0.00861 0.00861 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 13.931437 0.272230 0.272230
|
|
2 O 0.272230 8.493662 -0.003840
|
|
3 O 0.272230 -0.003840 8.493662
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000
|
|
3 O 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 1.524103 0.000000
|
|
2 O -0.762051 0.000000
|
|
3 O -0.762051 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 1.524103 0.000000
|
|
2 O -0.762051 0.000000
|
|
3 O -0.762051 0.000000
|
|
Electronic spatial extent (au): <R**2>= 157.2621
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.0816 Tot= 2.0816
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -20.8382 YY= -28.0558 ZZ= -23.1655
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 3.1816 YY= -4.0360 ZZ= 0.8544
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5089 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.3234 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.8224 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.0725 YYYY= -133.8407 ZZZZ= -42.9923 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -24.4108 XXZZ= -9.9128 YYZZ= -27.8993
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.075175357906D+02 E-N=-1.514858153681D+03 KE= 5.467853228558D+02
|
|
Symmetry A1 KE= 3.939105905873D+02
|
|
Symmetry A2 KE= 4.235678843747D+00
|
|
Symmetry B1 KE= 3.903241742037D+01
|
|
Symmetry B2 KE= 1.096066360044D+02
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -92.206819 121.182657
|
|
2 (B2)--O -20.638467 29.203219
|
|
3 (A1)--O -20.638439 29.203681
|
|
4 (A1)--O -9.186387 18.705585
|
|
5 (B2)--O -6.868831 17.589874
|
|
6 (B1)--O -6.866835 17.593486
|
|
7 (A1)--O -6.864833 17.609016
|
|
8 (A1)--O -1.510480 2.790236
|
|
9 (B2)--O -1.406284 2.980541
|
|
10 (A1)--O -0.879584 2.981951
|
|
11 (B2)--O -0.702591 2.666043
|
|
12 (A1)--O -0.697074 2.098674
|
|
13 (B1)--O -0.666474 1.922723
|
|
14 (B2)--O -0.542765 2.363641
|
|
15 (A2)--O -0.518162 2.117839
|
|
16 (A1)--O -0.492972 2.383495
|
|
17 (B1)--V 0.001063 1.948249
|
|
18 (A1)--V 0.081284 0.232916
|
|
19 (A1)--V 0.083340 0.303507
|
|
20 (B2)--V 0.083670 0.212801
|
|
21 (B1)--V 0.095300 0.398872
|
|
22 (B2)--V 0.202076 0.347505
|
|
23 (A1)--V 0.211744 0.858661
|
|
24 (A1)--V 0.220002 0.369505
|
|
25 (A2)--V 0.228688 0.360536
|
|
26 (B1)--V 0.257792 0.510536
|
|
27 (B2)--V 0.261853 1.189071
|
|
28 (A1)--V 0.266531 1.204172
|
|
29 (B2)--V 0.297383 0.532787
|
|
30 (A1)--V 0.376986 0.818830
|
|
31 (B1)--V 0.394540 0.886020
|
|
32 (B2)--V 0.423496 1.052570
|
|
33 (A1)--V 0.484305 2.062986
|
|
34 (A2)--V 0.487505 0.991456
|
|
35 (A1)--V 0.594470 1.444446
|
|
36 (B2)--V 0.676287 1.728208
|
|
37 (B1)--V 0.715009 2.482570
|
|
38 (A1)--V 0.743376 2.149844
|
|
39 (B2)--V 0.821544 2.048832
|
|
40 (A1)--V 0.917760 1.931384
|
|
41 (A2)--V 0.947883 1.602947
|
|
42 (A1)--V 0.977977 1.690759
|
|
43 (B1)--V 1.007289 1.346242
|
|
44 (B1)--V 1.027321 1.802085
|
|
45 (A1)--V 1.043555 1.473416
|
|
46 (B2)--V 1.044151 1.384270
|
|
47 (A2)--V 1.070399 1.365171
|
|
48 (A1)--V 1.218938 2.728132
|
|
49 (B2)--V 1.225669 2.066471
|
|
50 (B1)--V 1.275057 2.482329
|
|
51 (B2)--V 1.291521 2.293121
|
|
52 (A2)--V 1.336284 2.831379
|
|
53 (A1)--V 1.387877 2.784527
|
|
54 (A1)--V 1.530302 4.092049
|
|
55 (B2)--V 1.550500 4.217962
|
|
56 (B1)--V 1.607889 3.661476
|
|
57 (A2)--V 1.610129 3.191927
|
|
58 (B2)--V 1.624953 4.286495
|
|
59 (A1)--V 1.740270 3.629535
|
|
60 (B2)--V 1.824387 3.752065
|
|
61 (A1)--V 1.882972 3.537125
|
|
62 (B2)--V 2.822411 5.200915
|
|
63 (A1)--V 2.964126 5.332203
|
|
64 (B1)--V 3.542411 4.803078
|
|
65 (A1)--V 3.562239 4.834159
|
|
66 (A2)--V 3.586767 4.841982
|
|
67 (B2)--V 3.594479 4.861837
|
|
68 (B1)--V 3.616807 4.936624
|
|
69 (A1)--V 3.631901 5.015695
|
|
70 (A2)--V 3.643794 4.966982
|
|
71 (B2)--V 3.692371 5.042150
|
|
72 (A1)--V 3.706705 5.494782
|
|
73 (B2)--V 3.841708 5.658208
|
|
Total kinetic energy from orbitals= 5.467853228558D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:57:49 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O2S1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\S\O,1,1.44255426\O,1,1.44255426,2,119.22404594\\Version=ES6
|
|
4L-G09RevD.01\State=1-A1\HF=-547.2058766\MP2=-547.7759738\MP3=-547.756
|
|
9495\PUHF=-547.2058766\PMP2-0=-547.7759738\MP4SDQ=-547.774632\CCSD=-54
|
|
7.7696227\CCSD(T)=-547.7952847\RMSD=3.770e-09\PG=C02V [C2(S1),SGV(O2)]
|
|
\\@
|
|
|
|
|
|
The mind is not a vessel to be filled but a fire to be kindled.
|
|
-- Plutarch
|
|
Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds.
|
|
File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:57:49 2019.
|