3537 lines
226 KiB
Plaintext
3537 lines
226 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CO2.inp
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Output=CO2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7138.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7139.
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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 15:16:48 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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C
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O 1 R
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X 1 1. 2 90.
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O 1 R 3 90. 2 180. 0
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Variables:
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R 1.16288
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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= 12 16 16
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AtmWgt= 12.0000000 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= 6.0000000 8.0000000 8.0000000
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Leave Link 101 at Fri Apr 5 15:16:48 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.162879
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3 8 0 0.000000 0.000000 -1.162879
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 O 1.162879 0.000000
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3 O 1.162879 2.325759 0.000000
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Stoichiometry CO2
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Framework group D*H[O(C),C*(O.O)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.162879
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3 8 0 0.000000 0.000000 -1.162879
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023
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Leave Link 202 at Fri Apr 5 15:16:48 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: 6 primitive shells out of 75 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 2.197523704958
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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 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 2.197523704958
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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 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 2.197523704958
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 2.197523704958
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 2.197523704958
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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 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 2.197523704958
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 2.197523704958
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.197523704958
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 2.197523704958
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0.3320000000D+00 0.1000000000D+01
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Atom O3 Shell 19 S 7 bf 47 - 47 0.000000000000 0.000000000000 -2.197523704958
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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 20 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.197523704958
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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 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.197523704958
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0.3023000000D+00 0.1000000000D+01
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Atom O3 Shell 22 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.197523704958
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0.7896000000D-01 0.1000000000D+01
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Atom O3 Shell 23 P 3 bf 51 - 53 0.000000000000 0.000000000000 -2.197523704958
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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 24 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.197523704958
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0.2753000000D+00 0.1000000000D+01
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Atom O3 Shell 25 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.197523704958
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0.6856000000D-01 0.1000000000D+01
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Atom O3 Shell 26 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.197523704958
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0.1185000000D+01 0.1000000000D+01
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Atom O3 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.197523704958
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0.3320000000D+00 0.1000000000D+01
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There are 23 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 19 symmetry adapted basis functions of AG symmetry.
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There are 4 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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69 basis functions, 129 primitive gaussians, 75 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 58.2473807728 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 15:16:48 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= 69 RedAO= T EigKep= 2.75D-03 NBF= 19 4 7 7 2 14 8 8
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 7 7 2 14 8 8
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Leave Link 302 at Fri Apr 5 15:16:48 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 15:16:48 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -187.673168976661
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
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(PIU) (PIG) (PIG)
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Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG)
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(PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
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(SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU)
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(DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (PIU)
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(PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU)
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(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU)
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(DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG)
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(SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Fri Apr 5 15:16:49 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3821953.
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IVT= 36713 IEndB= 36713 NGot= 33554432 MDV= 32734685
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LenX= 32734685 LenY= 32728619
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -187.592611748308
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DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -187.592611748308 IErMin= 1 ErrMin= 5.05D-02
|
|
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01
|
|
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.579 Goal= None Shift= 0.000
|
|
GapD= 0.579 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=4.19D-03 MaxDP=7.29D-02 OVMax= 7.38D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -187.640501708017 Delta-E= -0.047889959708 Rises=F Damp=F
|
|
DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -187.640501708017 IErMin= 2 ErrMin= 2.02D-02
|
|
ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.42D-01
|
|
IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
|
|
Coeff-Com: 0.272D+00 0.728D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.217D+00 0.783D+00
|
|
Gap= 0.613 Goal= None Shift= 0.000
|
|
RMSDP=1.83D-03 MaxDP=3.06D-02 DE=-4.79D-02 OVMax= 5.22D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -187.659424343585 Delta-E= -0.018922635568 Rises=F Damp=F
|
|
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -187.659424343585 IErMin= 3 ErrMin= 8.97D-03
|
|
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02
|
|
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
|
|
Coeff-Com: -0.384D-01 0.242D+00 0.797D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.349D-01 0.220D+00 0.815D+00
|
|
Gap= 0.601 Goal= None Shift= 0.000
|
|
RMSDP=5.54D-04 MaxDP=1.14D-02 DE=-1.89D-02 OVMax= 1.05D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -187.662267833096 Delta-E= -0.002843489511 Rises=F Damp=F
|
|
DIIS: error= 7.03D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -187.662267833096 IErMin= 4 ErrMin= 7.03D-04
|
|
ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.44D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03
|
|
Coeff-Com: -0.383D-02-0.136D-01 0.111D-01 0.101D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.380D-02-0.135D-01 0.110D-01 0.101D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=7.91D-05 MaxDP=1.69D-03 DE=-2.84D-03 OVMax= 2.63D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -187.662307290013 Delta-E= -0.000039456918 Rises=F Damp=F
|
|
DIIS: error= 3.50D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -187.662307290013 IErMin= 5 ErrMin= 3.50D-04
|
|
ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.43D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03
|
|
Coeff-Com: 0.322D-02-0.176D-01-0.810D-01-0.289D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.321D-02-0.176D-01-0.807D-01-0.288D-01 0.112D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-05 MaxDP=8.85D-04 DE=-3.95D-05 OVMax= 8.07D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -187.662312151035 Delta-E= -0.000004861021 Rises=F Damp=F
|
|
DIIS: error= 4.61D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -187.662312151035 IErMin= 6 ErrMin= 4.61D-05
|
|
ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.07D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01
|
|
Coeff: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=7.68D-06 MaxDP=1.47D-04 DE=-4.86D-06 OVMax= 2.08D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -187.662312335790 Delta-E= -0.000000184755 Rises=F Damp=F
|
|
DIIS: error= 6.59D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -187.662312335790 IErMin= 7 ErrMin= 6.59D-06
|
|
ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.54D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00
|
|
Coeff-Com: 0.131D+01
|
|
Coeff: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00
|
|
Coeff: 0.131D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-06 MaxDP=1.88D-05 DE=-1.85D-07 OVMax= 2.96D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -187.662312339146 Delta-E= -0.000000003357 Rises=F Damp=F
|
|
DIIS: error= 5.57D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -187.662312339146 IErMin= 8 ErrMin= 5.57D-07
|
|
ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.69D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01
|
|
Coeff-Com: -0.298D+00 0.124D+01
|
|
Coeff: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01
|
|
Coeff: -0.298D+00 0.124D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=1.09D-07 MaxDP=1.70D-06 DE=-3.36D-09 OVMax= 2.52D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -187.662312339181 Delta-E= -0.000000000035 Rises=F Damp=F
|
|
DIIS: error= 5.93D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -187.662312339181 IErMin= 9 ErrMin= 5.93D-08
|
|
ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.74D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01
|
|
Coeff-Com: 0.491D-01-0.262D+00 0.122D+01
|
|
Coeff: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01
|
|
Coeff: 0.491D-01-0.262D+00 0.122D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-08 MaxDP=9.03D-08 DE=-3.51D-11 OVMax= 2.20D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -187.662312339182 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 6.69D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -187.662312339182 IErMin=10 ErrMin= 6.69D-09
|
|
ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.99D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03
|
|
Coeff-Com: -0.626D-03 0.818D-02-0.120D+00 0.111D+01
|
|
Coeff: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03
|
|
Coeff: -0.626D-03 0.818D-02-0.120D+00 0.111D+01
|
|
Gap= 0.599 Goal= None Shift= 0.000
|
|
RMSDP=9.04D-10 MaxDP=1.06D-08 DE=-3.98D-13 OVMax= 1.57D-08
|
|
|
|
SCF Done: E(ROHF) = -187.662312339 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.90D-09 -V/T= 2.0020
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.872930054108D+02 PE=-5.593205056044D+02 EE= 1.261178070816D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:16:49 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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
|
|
Range of M.O.s used for correlation: 1 69
|
|
NBasis= 69 NAE= 11 NBE= 11 NFC= 0 NFV= 0
|
|
NROrb= 69 NOA= 11 NOB= 11 NVA= 58 NVB= 58
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10305265D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10305265D+02
|
|
|
|
Singles contribution to E2= -0.5331617801D-16
|
|
Leave Link 801 at Fri Apr 5 15:16:50 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 11 LenV= 33282972
|
|
LASXX= 211128 LTotXX= 211128 LenRXX= 441136
|
|
LTotAB= 230008 MaxLAS= 1302444 LenRXY= 0
|
|
NonZer= 652264 LenScr= 1441792 LnRSAI= 1302444
|
|
LnScr1= 2359296 LExtra= 0 Total= 5544668
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 11.
|
|
(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= 11 LenV= 33282972
|
|
LASXX= 211128 LTotXX= 211128 LenRXX= 371808
|
|
LTotAB= 160680 MaxLAS= 1302444 LenRXY= 0
|
|
NonZer= 582936 LenScr= 1441792 LnRSAI= 1302444
|
|
LnScr1= 2359296 LExtra= 0 Total= 5475340
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 11.
|
|
(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 = 0.2194022772D-01 E2= -0.7209762673D-01
|
|
alpha-beta T2 = 0.1087792104D+00 E2= -0.3698956294D+00
|
|
beta-beta T2 = 0.2194022772D-01 E2= -0.7209762673D-01
|
|
ANorm= 0.1073619889D+01
|
|
E2 = -0.5140908829D+00 EUMP2 = -0.18817640322204D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.18766231234D+03 E(PMP2)= -0.18817640322D+03
|
|
Leave Link 804 at Fri Apr 5 15:16:51 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=3748581.
|
|
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= 2415 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= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
MP4(R+Q)= -0.46984989D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1995772D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5045014042
|
|
E3= 0.14470253D-01 EROMP3= -0.18816193297D+03
|
|
E4(SDQ)= -0.12808786D-01 ROMP4(SDQ)= -0.18817474176D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.50431913 E(Corr)= -188.16663147
|
|
NORM(A)= 0.10700839D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 6.6136838D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4994588275
|
|
DE(Corr)= -0.48973484 E(CORR)= -188.15204718 Delta= 1.46D-02
|
|
NORM(A)= 0.10680328D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 4.1819829D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5057874315
|
|
DE(Corr)= -0.49645022 E(CORR)= -188.15876256 Delta=-6.72D-03
|
|
NORM(A)= 0.10706742D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 3.8497339D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5099428521
|
|
DE(Corr)= -0.49734729 E(CORR)= -188.15965963 Delta=-8.97D-04
|
|
NORM(A)= 0.10829713D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 2.5200945D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5090617252
|
|
DE(Corr)= -0.51635722 E(CORR)= -188.17866956 Delta=-1.90D-02
|
|
NORM(A)= 0.10767301D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 4.1322344D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5090478509
|
|
DE(Corr)= -0.50783615 E(CORR)= -188.17014848 Delta= 8.52D-03
|
|
NORM(A)= 0.10775418D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 1.6357790D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5090696884
|
|
DE(Corr)= -0.50907959 E(CORR)= -188.17139193 Delta=-1.24D-03
|
|
NORM(A)= 0.10775691D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 5.7643870D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5090719819
|
|
DE(Corr)= -0.50907203 E(CORR)= -188.17138436 Delta= 7.57D-06
|
|
NORM(A)= 0.10775697D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 1.7091161D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5090704833
|
|
DE(Corr)= -0.50906954 E(CORR)= -188.17138188 Delta= 2.49D-06
|
|
NORM(A)= 0.10775702D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 5.4184200D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5090705121
|
|
DE(Corr)= -0.50907094 E(CORR)= -188.17138328 Delta=-1.40D-06
|
|
NORM(A)= 0.10775697D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 1.3816681D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5090704529
|
|
DE(Corr)= -0.50907038 E(CORR)= -188.17138272 Delta= 5.58D-07
|
|
NORM(A)= 0.10775697D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 4.5643655D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5090705173
|
|
DE(Corr)= -0.50907052 E(CORR)= -188.17138286 Delta=-1.37D-07
|
|
NORM(A)= 0.10775698D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 352
|
|
NAB= 121 NAA= 55 NBB= 55.
|
|
Norm of the A-vectors is 1.7054657D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5090705254
|
|
DE(Corr)= -0.50907051 E(CORR)= -188.17138285 Delta= 5.71D-09
|
|
NORM(A)= 0.10775698D+01
|
|
CI/CC converged in 13 iterations to DelEn= 5.71D-09 Conv= 1.00D-07 ErrA1= 1.71D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.32D-02
|
|
Time for triples= 143.74 seconds.
|
|
T4(CCSD)= -0.23456941D-01
|
|
T5(CCSD)= 0.22745150D-02
|
|
CCSD(T)= -0.18819256528D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:26:19 2019, MaxMem= 33554432 cpu: 162.5
|
|
(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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
|
|
(PIU) (PIG) (PIG)
|
|
Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG)
|
|
(SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
|
(PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG)
|
|
(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG)
|
|
(DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG)
|
|
(PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361
|
|
Alpha occ. eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460
|
|
Alpha occ. eigenvalues -- -0.54460
|
|
Alpha virt. eigenvalues -- 0.05481 0.08594 0.08594 0.09288 0.19917
|
|
Alpha virt. eigenvalues -- 0.20450 0.20450 0.21369 0.21369 0.24930
|
|
Alpha virt. eigenvalues -- 0.26860 0.29907 0.29907 0.36680 0.40328
|
|
Alpha virt. eigenvalues -- 0.40328 0.50027 0.70150 0.70150 0.72438
|
|
Alpha virt. eigenvalues -- 0.72438 0.72690 0.78736 0.94748 0.96825
|
|
Alpha virt. eigenvalues -- 0.96825 1.08831 1.08831 1.10565 1.16517
|
|
Alpha virt. eigenvalues -- 1.16517 1.31302 1.31302 1.32366 1.58531
|
|
Alpha virt. eigenvalues -- 1.61854 1.61854 1.77724 1.77724 1.77730
|
|
Alpha virt. eigenvalues -- 1.77730 1.91040 2.28610 2.28610 2.61488
|
|
Alpha virt. eigenvalues -- 2.75848 2.80962 3.51753 3.51753 3.60908
|
|
Alpha virt. eigenvalues -- 3.60908 3.63439 3.63439 3.70786 3.93483
|
|
Alpha virt. eigenvalues -- 3.93483 4.06218 4.20509
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O
|
|
Eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361
|
|
1 1 C 1S 0.00000 0.00039 0.99792 -0.14566 0.00000
|
|
2 2S 0.00000 0.00141 0.02248 0.29327 0.00000
|
|
3 3S 0.00000 0.00586 0.00316 0.14244 0.00000
|
|
4 4S 0.00000 0.00085 0.00110 0.02363 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00031 0.00000 0.00000 0.00000 0.33918
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00826 0.00000 0.00000 0.00000 -0.03075
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00024 0.00000 0.00000 0.00000 0.00430
|
|
14 8D 0 0.00000 -0.00158 0.00307 0.06478 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00169 -0.00214 -0.00700 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.70516 0.70519 -0.00048 -0.13463 -0.14502
|
|
25 2S 0.01173 0.01214 0.00056 0.27245 0.30823
|
|
26 3S -0.00744 -0.00611 -0.00322 0.24380 0.28349
|
|
27 4S -0.00439 -0.00095 -0.00207 -0.02698 0.01422
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00141 -0.00179 -0.00030 -0.10237 -0.10619
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00238 0.00221 0.00488 -0.02235 -0.00784
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00136 -0.00003 0.00065 0.01288 -0.00426
|
|
37 8D 0 0.00015 0.00037 0.00034 0.01316 0.01583
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00018 -0.00079 -0.00216 -0.00078 -0.01875
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S -0.70516 0.70519 -0.00048 -0.13463 0.14502
|
|
48 2S -0.01173 0.01214 0.00056 0.27245 -0.30823
|
|
49 3S 0.00744 -0.00611 -0.00322 0.24380 -0.28349
|
|
50 4S 0.00439 -0.00095 -0.00207 -0.02698 -0.01422
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00141 0.00179 0.00030 0.10237 -0.10619
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00238 -0.00221 -0.00488 0.02235 -0.00784
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00136 0.00003 -0.00065 -0.01288 -0.00426
|
|
60 8D 0 -0.00015 0.00037 0.00034 0.01316 -0.01583
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00018 -0.00079 -0.00216 -0.00078 0.01875
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
|
|
Eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460
|
|
1 1 C 1S 0.12801 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.31175 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.25930 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.05090 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.35870 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.35870 0.00000
|
|
7 5PZ 0.00000 0.39323 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.08837 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.08837 0.00000
|
|
10 6PZ 0.00000 0.04331 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.01012 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.01012 0.00000
|
|
13 7PZ 0.00000 0.00935 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.03003 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.10001
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.01752 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02243
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S -0.08444 0.06332 0.00000 0.00000 0.00000
|
|
25 2S 0.19263 -0.14087 0.00000 0.00000 0.00000
|
|
26 3S 0.33217 -0.27212 0.00000 0.00000 0.00000
|
|
27 4S 0.08653 -0.08545 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.35873 0.00000 0.44875
|
|
29 5PY 0.00000 0.00000 0.00000 0.35873 0.00000
|
|
30 5PZ 0.32839 -0.38546 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.23752 0.00000 0.29834
|
|
32 6PY 0.00000 0.00000 0.00000 0.23752 0.00000
|
|
33 6PZ 0.15539 -0.16549 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00856 0.00000 0.04206
|
|
35 7PY 0.00000 0.00000 0.00000 0.00856 0.00000
|
|
36 7PZ -0.00074 0.00238 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.01561 0.02186 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.02358 0.00000 -0.01366
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.02358 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00600 -0.01062 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.02377 0.00000 -0.00470
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.02377 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S -0.08444 -0.06332 0.00000 0.00000 0.00000
|
|
48 2S 0.19263 0.14087 0.00000 0.00000 0.00000
|
|
49 3S 0.33217 0.27212 0.00000 0.00000 0.00000
|
|
50 4S 0.08653 0.08545 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.35873 0.00000 -0.44875
|
|
52 5PY 0.00000 0.00000 0.00000 0.35873 0.00000
|
|
53 5PZ -0.32839 -0.38546 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.23752 0.00000 -0.29834
|
|
55 6PY 0.00000 0.00000 0.00000 0.23752 0.00000
|
|
56 6PZ -0.15539 -0.16549 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00856 0.00000 -0.04206
|
|
58 7PY 0.00000 0.00000 0.00000 0.00856 0.00000
|
|
59 7PZ 0.00074 0.00238 0.00000 0.00000 0.00000
|
|
60 8D 0 -0.01561 -0.02186 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.02358 0.00000 -0.01366
|
|
62 8D-1 0.00000 0.00000 0.00000 0.02358 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00600 0.01062 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.02377 0.00000 -0.00470
|
|
67 9D-1 0.00000 0.00000 0.00000 0.02377 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- -0.54460 0.05481 0.08594 0.08594 0.09288
|
|
1 1 C 1S 0.00000 -0.00863 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00805 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.36348 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 3.69551 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.02325 0.00000
|
|
6 5PY 0.00000 0.00000 -0.02325 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.04567
|
|
8 6PX 0.00000 0.00000 0.00000 0.02987 0.00000
|
|
9 6PY 0.00000 0.00000 0.02987 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.82326
|
|
11 7PX 0.00000 0.00000 0.00000 1.96416 0.00000
|
|
12 7PY 0.00000 0.00000 1.96416 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 2.38480
|
|
14 8D 0 0.00000 0.01506 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.10001 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.15240 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.02243 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.03249 0.00000 0.00000 0.01778
|
|
25 2S 0.00000 -0.05511 0.00000 0.00000 -0.03099
|
|
26 3S 0.00000 -0.35028 0.00000 0.00000 -0.23293
|
|
27 4S 0.00000 -1.95247 0.00000 0.00000 -2.34429
|
|
28 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000
|
|
29 5PY 0.44875 0.00000 -0.07585 0.00000 0.00000
|
|
30 5PZ 0.00000 0.03841 0.00000 0.00000 -0.04429
|
|
31 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000
|
|
32 6PY 0.29834 0.00000 -0.02825 0.00000 0.00000
|
|
33 6PZ 0.00000 0.22891 0.00000 0.00000 0.13636
|
|
34 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000
|
|
35 7PY 0.04206 0.00000 -0.65586 0.00000 0.00000
|
|
36 7PZ 0.00000 0.44493 0.00000 0.00000 0.19529
|
|
37 8D 0 0.00000 -0.00697 0.00000 0.00000 -0.00051
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
|
|
39 8D-1 -0.01366 0.00000 0.00140 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.05188 0.00000 0.00000 -0.00555
|
|
43 9D+1 0.00000 0.00000 0.00000 0.01174 0.00000
|
|
44 9D-1 -0.00470 0.00000 0.01174 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.03249 0.00000 0.00000 -0.01778
|
|
48 2S 0.00000 -0.05511 0.00000 0.00000 0.03099
|
|
49 3S 0.00000 -0.35028 0.00000 0.00000 0.23293
|
|
50 4S 0.00000 -1.95247 0.00000 0.00000 2.34429
|
|
51 5PX 0.00000 0.00000 0.00000 -0.07585 0.00000
|
|
52 5PY -0.44875 0.00000 -0.07585 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.03841 0.00000 0.00000 -0.04429
|
|
54 6PX 0.00000 0.00000 0.00000 -0.02825 0.00000
|
|
55 6PY -0.29834 0.00000 -0.02825 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.22891 0.00000 0.00000 0.13636
|
|
57 7PX 0.00000 0.00000 0.00000 -0.65586 0.00000
|
|
58 7PY -0.04206 0.00000 -0.65586 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.44493 0.00000 0.00000 0.19529
|
|
60 8D 0 0.00000 -0.00697 0.00000 0.00000 0.00051
|
|
61 8D+1 0.00000 0.00000 0.00000 -0.00140 0.00000
|
|
62 8D-1 -0.01366 0.00000 -0.00140 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.05188 0.00000 0.00000 0.00555
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.01174 0.00000
|
|
67 9D-1 -0.00470 0.00000 -0.01174 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.19917 0.20450 0.20450 0.21369 0.21369
|
|
1 1 C 1S 0.00408 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.13540 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.77811 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.06990 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.56327 0.00000 0.00000 0.00000
|
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6 5PY 0.00000 0.00000 0.56327 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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8 6PX 0.00000 0.99589 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.99589 0.00000 0.00000
|
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10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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11 7PX 0.00000 0.44688 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.44688 0.00000 0.00000
|
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13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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14 8D 0 0.09451 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06835
|
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16 8D-1 0.00000 0.00000 0.00000 -0.06835 0.00000
|
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.37373 0.00000 0.00000 0.00000 0.00000
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.69430
|
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21 9D-1 0.00000 0.00000 0.00000 -0.69430 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 2 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.00844 0.00000 0.00000 0.00000 0.00000
|
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26 3S 0.12233 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -1.02036 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 -0.28157 0.00000 0.00000 -0.10398
|
|
29 5PY 0.00000 0.00000 -0.28157 -0.10398 0.00000
|
|
30 5PZ -0.09469 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 -0.37051 0.00000 0.00000 0.11068
|
|
32 6PY 0.00000 0.00000 -0.37051 0.11068 0.00000
|
|
33 6PZ 0.12158 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 -0.58266 0.00000 0.00000 1.38985
|
|
35 7PY 0.00000 0.00000 -0.58266 1.38985 0.00000
|
|
36 7PZ 1.31384 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.02035 0.00000 0.00000 0.01729
|
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39 8D-1 0.00000 0.00000 -0.02035 0.01729 0.00000
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40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000
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43 9D+1 0.00000 0.00612 0.00000 0.00000 -0.12359
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44 9D-1 0.00000 0.00000 0.00612 -0.12359 0.00000
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 3 O 1S -0.00588 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00844 0.00000 0.00000 0.00000 0.00000
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49 3S 0.12233 0.00000 0.00000 0.00000 0.00000
|
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50 4S -1.02036 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 -0.28157 0.00000 0.00000 0.10398
|
|
52 5PY 0.00000 0.00000 -0.28157 0.10398 0.00000
|
|
53 5PZ 0.09469 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 -0.37051 0.00000 0.00000 -0.11068
|
|
55 6PY 0.00000 0.00000 -0.37051 -0.11068 0.00000
|
|
56 6PZ -0.12158 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 -0.58266 0.00000 0.00000 -1.38985
|
|
58 7PY 0.00000 0.00000 -0.58266 -1.38985 0.00000
|
|
59 7PZ -1.31384 0.00000 0.00000 0.00000 0.00000
|
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60 8D 0 0.01470 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.02035 0.00000 0.00000 0.01729
|
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62 8D-1 0.00000 0.00000 0.02035 0.01729 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 -0.12326 0.00000 0.00000 0.00000 0.00000
|
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66 9D+1 0.00000 -0.00612 0.00000 0.00000 -0.12359
|
|
67 9D-1 0.00000 0.00000 -0.00612 -0.12359 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.24930 0.26860 0.29907 0.29907 0.36680
|
|
1 1 C 1S 0.02954 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.12323 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.96365 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 5.02352 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.03353 0.00000
|
|
6 5PY 0.00000 0.00000 -0.03353 0.00000 0.00000
|
|
7 5PZ 0.00000 0.09604 0.00000 0.00000 -0.02568
|
|
8 6PX 0.00000 0.00000 0.00000 0.40859 0.00000
|
|
9 6PY 0.00000 0.00000 0.40859 0.00000 0.00000
|
|
10 6PZ 0.00000 1.36866 0.00000 0.00000 -2.36896
|
|
11 7PX 0.00000 0.00000 0.00000 2.47454 0.00000
|
|
12 7PY 0.00000 0.00000 2.47454 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.13099 0.00000 0.00000 -2.40168
|
|
14 8D 0 0.24011 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 1.09804 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S -0.04601 0.00762 0.00000 0.00000 0.04080
|
|
25 2S 0.19329 0.03443 0.00000 0.00000 -0.13533
|
|
26 3S -0.64200 -0.36785 0.00000 0.00000 0.05963
|
|
27 4S -4.05395 -2.49016 0.00000 0.00000 5.49738
|
|
28 5PX 0.00000 0.00000 0.00000 0.17697 0.00000
|
|
29 5PY 0.00000 0.00000 0.17697 0.00000 0.00000
|
|
30 5PZ -0.11436 -0.02868 0.00000 0.00000 -0.05540
|
|
31 6PX 0.00000 0.00000 0.00000 0.29080 0.00000
|
|
32 6PY 0.00000 0.00000 0.29080 0.00000 0.00000
|
|
33 6PZ 0.45076 0.13837 0.00000 0.00000 -0.59302
|
|
34 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000
|
|
35 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000
|
|
36 7PZ 0.25787 3.13356 0.00000 0.00000 -0.58882
|
|
37 8D 0 -0.01202 0.01555 0.00000 0.00000 0.00382
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.01736 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.01736 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.07916 -0.04731 0.00000 0.00000 0.01182
|
|
43 9D+1 0.00000 0.00000 0.00000 0.06846 0.00000
|
|
44 9D-1 0.00000 0.00000 0.06846 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S -0.04601 -0.00762 0.00000 0.00000 -0.04080
|
|
48 2S 0.19329 -0.03443 0.00000 0.00000 0.13533
|
|
49 3S -0.64200 0.36785 0.00000 0.00000 -0.05963
|
|
50 4S -4.05395 2.49016 0.00000 0.00000 -5.49738
|
|
51 5PX 0.00000 0.00000 0.00000 0.17697 0.00000
|
|
52 5PY 0.00000 0.00000 0.17697 0.00000 0.00000
|
|
53 5PZ 0.11436 -0.02868 0.00000 0.00000 -0.05540
|
|
54 6PX 0.00000 0.00000 0.00000 0.29080 0.00000
|
|
55 6PY 0.00000 0.00000 0.29080 0.00000 0.00000
|
|
56 6PZ -0.45076 0.13837 0.00000 0.00000 -0.59302
|
|
57 7PX 0.00000 0.00000 0.00000 -1.98330 0.00000
|
|
58 7PY 0.00000 0.00000 -1.98330 0.00000 0.00000
|
|
59 7PZ -0.25787 3.13356 0.00000 0.00000 -0.58882
|
|
60 8D 0 -0.01202 -0.01555 0.00000 0.00000 -0.00382
|
|
61 8D+1 0.00000 0.00000 0.00000 0.01736 0.00000
|
|
62 8D-1 0.00000 0.00000 0.01736 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.07916 0.04731 0.00000 0.00000 -0.01182
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.06846 0.00000
|
|
67 9D-1 0.00000 0.00000 -0.06846 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTG)-- (DLTG)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.40328 0.40328 0.50027 0.70150 0.70150
|
|
1 1 C 1S 0.00000 0.00000 -0.10741 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.30560 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 6.05164 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.64514 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.04947 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.09688 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.09688
|
|
17 8D+2 0.00000 -0.00696 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.00696 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.07214 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 2.85917 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 2.85917
|
|
22 9D+2 0.00000 1.02106 0.00000 0.00000 0.00000
|
|
23 9D-2 1.02106 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -0.72619 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -4.04888 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.19362 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.19362
|
|
30 5PZ 0.00000 0.00000 0.33241 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -1.24734 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -1.24734
|
|
33 6PZ 0.00000 0.00000 1.16461 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.94306 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.94306
|
|
36 7PZ 0.00000 0.00000 0.92562 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.01528 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01528
|
|
40 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000
|
|
41 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.31033 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.31033
|
|
45 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000
|
|
46 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.03722 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.72619 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -4.04888 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.19362 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.19362
|
|
53 5PZ 0.00000 0.00000 -0.33241 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 1.24734 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 1.24734
|
|
56 6PZ 0.00000 0.00000 -1.16461 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.94306 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.94306
|
|
59 7PZ 0.00000 0.00000 -0.92562 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00961 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 -0.01528 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01528
|
|
63 8D+2 0.00000 0.02255 0.00000 0.00000 0.00000
|
|
64 8D-2 0.02255 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.15214 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.31033 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.31033
|
|
68 9D+2 0.00000 -0.02447 0.00000 0.00000 0.00000
|
|
69 9D-2 -0.02447 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 0.72438 0.72438 0.72690 0.78736 0.94748
|
|
1 1 C 1S 0.00000 0.00000 -0.17841 0.00000 0.08048
|
|
2 2S 0.00000 0.00000 0.09620 0.00000 -0.35140
|
|
3 3S 0.00000 0.00000 0.28514 0.00000 8.65867
|
|
4 4S 0.00000 0.00000 0.39157 0.00000 3.16431
|
|
5 5PX 0.00000 -0.80373 0.00000 0.00000 0.00000
|
|
6 5PY -0.80373 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.27205 0.00000
|
|
8 6PX 0.00000 2.47688 0.00000 0.00000 0.00000
|
|
9 6PY 2.47688 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 5.98176 0.00000
|
|
11 7PX 0.00000 0.66432 0.00000 0.00000 0.00000
|
|
12 7PY 0.66432 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.13765 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.10068 0.00000 0.34683
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 2.96516 0.00000 2.13214
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.06900 0.05282 0.06419
|
|
25 2S 0.00000 0.00000 -0.03174 0.05418 0.08235
|
|
26 3S 0.00000 0.00000 -2.27556 -2.22846 -3.05861
|
|
27 4S 0.00000 0.00000 0.40019 -5.02786 -3.53775
|
|
28 5PX 0.00000 0.04283 0.00000 0.00000 0.00000
|
|
29 5PY 0.04283 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.05409 0.00492 -0.03718
|
|
31 6PX 0.00000 -0.34892 0.00000 0.00000 0.00000
|
|
32 6PY -0.34892 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.09238 0.67313 1.32303
|
|
34 7PX 0.00000 -1.04682 0.00000 0.00000 0.00000
|
|
35 7PY -1.04682 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.99059 1.88622 0.60976
|
|
37 8D 0 0.00000 0.00000 0.00110 -0.03266 -0.04238
|
|
38 8D+1 0.00000 -0.01220 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.01220 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.35449 -0.19724 -0.72625
|
|
43 9D+1 0.00000 0.35361 0.00000 0.00000 0.00000
|
|
44 9D-1 0.35361 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.06900 -0.05282 0.06419
|
|
48 2S 0.00000 0.00000 -0.03174 -0.05418 0.08235
|
|
49 3S 0.00000 0.00000 -2.27556 2.22846 -3.05861
|
|
50 4S 0.00000 0.00000 0.40019 5.02786 -3.53775
|
|
51 5PX 0.00000 0.04283 0.00000 0.00000 0.00000
|
|
52 5PY 0.04283 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.05409 0.00492 0.03718
|
|
54 6PX 0.00000 -0.34892 0.00000 0.00000 0.00000
|
|
55 6PY -0.34892 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.09238 0.67313 -1.32303
|
|
57 7PX 0.00000 -1.04682 0.00000 0.00000 0.00000
|
|
58 7PY -1.04682 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.99059 1.88622 -0.60976
|
|
60 8D 0 0.00000 0.00000 0.00110 0.03266 -0.04238
|
|
61 8D+1 0.00000 0.01220 0.00000 0.00000 0.00000
|
|
62 8D-1 0.01220 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.35449 0.19724 -0.72625
|
|
66 9D+1 0.00000 -0.35361 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.35361 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.96825 0.96825 1.08831 1.08831 1.10565
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.82292
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 4.69333
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.11733
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.01818 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.01818 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.37136 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.37136 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.08704
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.19327
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -2.04440
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -3.49887
|
|
28 5PX 0.00000 0.00000 -0.07230 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 -0.07230 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.16283
|
|
31 6PX 0.00000 0.00000 0.00398 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00398 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 1.19141
|
|
34 7PX 0.00000 0.00000 -0.43967 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.43967 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.24873
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01978
|
|
38 8D+1 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00587 0.00000
|
|
40 8D+2 -0.01441 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 -0.01441 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.44868
|
|
43 9D+1 0.00000 0.00000 0.83665 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.83665 0.00000
|
|
45 9D+2 0.72944 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.72944 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08704
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.19327
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 2.04440
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 3.49887
|
|
51 5PX 0.00000 0.00000 0.07230 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.07230 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.16283
|
|
54 6PX 0.00000 0.00000 -0.00398 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -0.00398 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 1.19141
|
|
57 7PX 0.00000 0.00000 0.43967 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.43967 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.24873
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01978
|
|
61 8D+1 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00587 0.00000
|
|
63 8D+2 0.01441 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.01441 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.44868
|
|
66 9D+1 0.00000 0.00000 0.83665 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.83665 0.00000
|
|
68 9D+2 -0.72944 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.72944 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(DLTG)-- (DLTG)-- (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- 1.16517 1.16517 1.31302 1.31302 1.32366
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.02226
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.27482
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 8.43535
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.74397
|
|
5 5PX 0.00000 0.00000 0.53485 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.53485 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.63321 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.63321 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.92859 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.92859 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.90075
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.22555 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.22555 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.53540
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.89997 0.00000 0.00000 0.00000
|
|
23 9D-2 0.89997 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03959
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.02229
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -2.36483
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -3.48451
|
|
28 5PX 0.00000 0.00000 -0.47164 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 -0.47164 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.40187
|
|
31 6PX 0.00000 0.00000 0.45023 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.45023 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 2.38739
|
|
34 7PX 0.00000 0.00000 -0.91907 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.91907 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.46918
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.07486
|
|
38 8D+1 0.00000 0.00000 -0.01337 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.01337 0.00000
|
|
40 8D+2 0.00000 0.00941 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00941 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.01409
|
|
43 9D+1 0.00000 0.00000 0.72576 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.72576 0.00000
|
|
45 9D+2 0.00000 -0.86101 0.00000 0.00000 0.00000
|
|
46 9D-2 -0.86101 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.03959
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.02229
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -2.36483
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -3.48451
|
|
51 5PX 0.00000 0.00000 -0.47164 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 -0.47164 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.40187
|
|
54 6PX 0.00000 0.00000 0.45023 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.45023 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -2.38739
|
|
57 7PX 0.00000 0.00000 -0.91907 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.91907 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46918
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.07486
|
|
61 8D+1 0.00000 0.00000 0.01337 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.01337 0.00000
|
|
63 8D+2 0.00000 0.00941 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00941 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.01409
|
|
66 9D+1 0.00000 0.00000 -0.72576 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.72576 0.00000
|
|
68 9D+2 0.00000 -0.86101 0.00000 0.00000 0.00000
|
|
69 9D-2 -0.86101 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 1.58531 1.61854 1.61854 1.77724 1.77724
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.64798 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 2.56581 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.10226 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.22953 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.22953
|
|
17 8D+2 0.00000 0.00000 1.15867 0.00000 0.00000
|
|
18 8D-2 0.00000 1.15867 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 2.10571 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 2.10571
|
|
22 9D+2 0.00000 0.00000 -0.23963 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.23963 0.00000 0.00000 0.00000
|
|
24 2 O 1S -0.00209 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.00652 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -0.52627 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -2.49691 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.74064 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.74064
|
|
30 5PZ -0.75613 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -1.86547 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -1.86547
|
|
33 6PZ 1.01421 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.31842 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.31842
|
|
36 7PZ -0.07484 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.06183 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.03392 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.03392
|
|
40 8D+2 0.00000 0.00000 0.03030 0.00000 0.00000
|
|
41 8D-2 0.00000 0.03030 0.00000 0.00000 0.00000
|
|
42 9D 0 0.32078 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.28330 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.28330
|
|
45 9D+2 0.00000 0.00000 -0.37478 0.00000 0.00000
|
|
46 9D-2 0.00000 -0.37478 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00209 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00652 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.52627 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 2.49691 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 -0.74064 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.74064
|
|
53 5PZ -0.75613 0.00000 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 1.86547 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 1.86547
|
|
56 6PZ 1.01421 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.31842 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.31842
|
|
59 7PZ -0.07484 0.00000 0.00000 0.00000 0.00000
|
|
60 8D 0 0.06183 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.03392 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.03392
|
|
63 8D+2 0.00000 0.00000 0.03030 0.00000 0.00000
|
|
64 8D-2 0.00000 0.03030 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.32078 0.00000 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.28330 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.28330
|
|
68 9D+2 0.00000 0.00000 -0.37478 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.37478 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 1.77730 1.77730 1.91040 2.28610 2.28610
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.83650 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.83650 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -1.34564 0.00000 0.00000
|
|
8 6PX 1.80228 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.80228 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 2.18142 0.00000 0.00000
|
|
11 7PX -0.10500 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.10500 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.30551 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -1.95137 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -1.95137
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -2.03791 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -2.03791
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 -0.02899 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.41410 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -1.08254 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.52547 0.00000 0.00000
|
|
28 5PX 0.53650 0.00000 0.00000 -0.13695 0.00000
|
|
29 5PY 0.00000 0.53650 0.00000 0.00000 -0.13695
|
|
30 5PZ 0.00000 0.00000 0.18040 0.00000 0.00000
|
|
31 6PX -1.40453 0.00000 0.00000 2.30264 0.00000
|
|
32 6PY 0.00000 -1.40453 0.00000 0.00000 2.30264
|
|
33 6PZ 0.00000 0.00000 -1.24437 0.00000 0.00000
|
|
34 7PX -0.11485 0.00000 0.00000 0.47432 0.00000
|
|
35 7PY 0.00000 -0.11485 0.00000 0.00000 0.47432
|
|
36 7PZ 0.00000 0.00000 -0.04492 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.10931 0.00000 0.00000
|
|
38 8D+1 -0.01663 0.00000 0.00000 0.14208 0.00000
|
|
39 8D-1 0.00000 -0.01663 0.00000 0.00000 0.14208
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 1.33678 0.00000 0.00000
|
|
43 9D+1 0.96002 0.00000 0.00000 -1.39359 0.00000
|
|
44 9D-1 0.00000 0.96002 0.00000 0.00000 -1.39359
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.02899 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.41410 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 1.08254 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.52547 0.00000 0.00000
|
|
51 5PX 0.53650 0.00000 0.00000 0.13695 0.00000
|
|
52 5PY 0.00000 0.53650 0.00000 0.00000 0.13695
|
|
53 5PZ 0.00000 0.00000 0.18040 0.00000 0.00000
|
|
54 6PX -1.40453 0.00000 0.00000 -2.30264 0.00000
|
|
55 6PY 0.00000 -1.40453 0.00000 0.00000 -2.30264
|
|
56 6PZ 0.00000 0.00000 -1.24437 0.00000 0.00000
|
|
57 7PX -0.11485 0.00000 0.00000 -0.47432 0.00000
|
|
58 7PY 0.00000 -0.11485 0.00000 0.00000 -0.47432
|
|
59 7PZ 0.00000 0.00000 -0.04492 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.10931 0.00000 0.00000
|
|
61 8D+1 0.01663 0.00000 0.00000 0.14208 0.00000
|
|
62 8D-1 0.00000 0.01663 0.00000 0.00000 0.14208
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -1.33678 0.00000 0.00000
|
|
66 9D+1 -0.96002 0.00000 0.00000 -1.39359 0.00000
|
|
67 9D-1 0.00000 -0.96002 0.00000 0.00000 -1.39359
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(SGG)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 2.61488 2.75848 2.80962 3.51753 3.51753
|
|
1 1 C 1S 0.32438 0.00000 0.07341 0.00000 0.00000
|
|
2 2S 3.24345 0.00000 1.31812 0.00000 0.00000
|
|
3 3S -2.92667 0.00000 10.30527 0.00000 0.00000
|
|
4 4S -0.21214 0.00000 2.09140 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.85849 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 5.79026 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.13384 0.00000 0.00000 0.00000
|
|
14 8D 0 0.41785 0.00000 1.84600 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -3.24967 0.00000 1.86982 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S -0.00321 0.05853 0.06849 0.00000 0.00000
|
|
25 2S -1.09206 1.60506 0.86542 0.00000 0.00000
|
|
26 3S 3.49282 -4.75374 -5.86657 0.00000 0.00000
|
|
27 4S -0.46841 -3.53905 -2.63760 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.01331 -0.17817 0.57579 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 1.02658 1.90535 2.33650 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.65465 1.16296 0.43525 0.00000 0.00000
|
|
37 8D 0 0.05001 0.24684 0.19160 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.82858 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.82858
|
|
42 9D 0 -0.98957 -0.50714 -0.74356 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.42854 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.42854
|
|
47 3 O 1S -0.00321 -0.05853 0.06849 0.00000 0.00000
|
|
48 2S -1.09206 -1.60506 0.86542 0.00000 0.00000
|
|
49 3S 3.49282 4.75374 -5.86657 0.00000 0.00000
|
|
50 4S -0.46841 3.53905 -2.63760 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.01331 -0.17817 -0.57579 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -1.02658 1.90535 -2.33650 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.65465 1.16296 -0.43525 0.00000 0.00000
|
|
60 8D 0 0.05001 -0.24684 0.19160 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 -0.82858 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.82858
|
|
65 9D 0 -0.98957 0.50714 -0.74356 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.42854 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.42854
|
|
61 62 63 64 65
|
|
(PIU)--V (PIU)--V (DLTG)-- (DLTG)-- (SGG)--V
|
|
Eigenvalues -- 3.60908 3.60908 3.63439 3.63439 3.70786
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.48210
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 3.76060
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.23095
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.15114
|
|
5 5PX 0.00000 0.09178 0.00000 0.00000 0.00000
|
|
6 5PY 0.09178 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 1.07968 0.00000 0.00000 0.00000
|
|
9 6PY 1.07968 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.33882 0.00000 0.00000 0.00000
|
|
12 7PY 0.33882 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.44281
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.05701 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.05701 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.50406
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.34421 0.00000
|
|
23 9D-2 0.00000 0.00000 0.34421 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 1.39573
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -2.60405
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -1.79002
|
|
28 5PX 0.00000 0.04334 0.00000 0.00000 0.00000
|
|
29 5PY 0.04334 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.47432
|
|
31 6PX 0.00000 -0.32883 0.00000 0.00000 0.00000
|
|
32 6PY -0.32883 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 2.79402
|
|
34 7PX 0.00000 -0.44311 0.00000 0.00000 0.00000
|
|
35 7PY -0.44311 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.46788
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140
|
|
38 8D+1 0.00000 -0.86673 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.86673 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000
|
|
41 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008
|
|
43 9D+1 0.00000 0.72085 0.00000 0.00000 0.00000
|
|
44 9D-1 0.72085 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.07483
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 1.39573
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -2.60405
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -1.79002
|
|
51 5PX 0.00000 0.04334 0.00000 0.00000 0.00000
|
|
52 5PY 0.04334 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.47432
|
|
54 6PX 0.00000 -0.32883 0.00000 0.00000 0.00000
|
|
55 6PY -0.32883 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 -2.79402
|
|
57 7PX 0.00000 -0.44311 0.00000 0.00000 0.00000
|
|
58 7PY -0.44311 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46788
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.15140
|
|
61 8D+1 0.00000 0.86673 0.00000 0.00000 0.00000
|
|
62 8D-1 0.86673 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.85131 0.00000
|
|
64 8D-2 0.00000 0.00000 0.85131 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -1.25008
|
|
66 9D+1 0.00000 -0.72085 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.72085 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 -0.56156 0.00000
|
|
69 9D-2 0.00000 0.00000 -0.56156 0.00000 0.00000
|
|
66 67 68 69
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 3.93483 3.93483 4.06218 4.20509
|
|
1 1 C 1S 0.00000 0.00000 -0.15934 0.00000
|
|
2 2S 0.00000 0.00000 0.40234 0.00000
|
|
3 3S 0.00000 0.00000 6.21835 0.00000
|
|
4 4S 0.00000 0.00000 1.21342 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 1.26035
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 3.48004
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.48861
|
|
14 8D 0 0.00000 0.00000 1.89707 0.00000
|
|
15 8D+1 0.93388 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.93388 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.33567 0.00000
|
|
20 9D+1 0.14398 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.14398 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.03221 0.05467
|
|
25 2S 0.00000 0.00000 0.06051 0.66606
|
|
26 3S 0.00000 0.00000 -3.63103 -2.81880
|
|
27 4S 0.00000 0.00000 -1.42196 -1.92126
|
|
28 5PX -0.06477 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.06477 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.60173 0.06506
|
|
31 6PX -0.48023 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -0.48023 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 1.25333 1.19489
|
|
34 7PX 0.10179 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.10179 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.03104 0.20629
|
|
37 8D 0 0.00000 0.00000 -0.94967 -0.88899
|
|
38 8D+1 0.88788 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.88788 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.31563 0.29288
|
|
43 9D+1 -0.10439 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.10439 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.03221 -0.05467
|
|
48 2S 0.00000 0.00000 0.06051 -0.66606
|
|
49 3S 0.00000 0.00000 -3.63103 2.81880
|
|
50 4S 0.00000 0.00000 -1.42196 1.92126
|
|
51 5PX 0.06477 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.06477 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.60173 0.06506
|
|
54 6PX 0.48023 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.48023 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -1.25333 1.19489
|
|
57 7PX -0.10179 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 -0.10179 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.03104 0.20629
|
|
60 8D 0 0.00000 0.00000 -0.94967 0.88899
|
|
61 8D+1 0.88788 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.88788 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.31563 -0.29288
|
|
66 9D+1 -0.10439 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.10439 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03345
|
|
2 2S -0.06019 0.18370
|
|
3 3S -0.05078 0.12269 0.08757
|
|
4 4S -0.00886 0.02282 0.01657 0.00315
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12866
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03170
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00363
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.01021 0.02843 0.01701 0.00306 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00336 0.00336 0.00355 0.00073 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
|
|
25 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
|
|
26 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
|
|
27 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05665 -0.13241 -0.09975 -0.01914 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.02801 -0.05489 -0.04345 -0.00843 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00132 0.00402 0.00203 0.00034 0.00000
|
|
37 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00846
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00853
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
|
|
48 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
|
|
49 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
|
|
50 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.05665 0.13241 0.09975 0.01914 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -0.02801 0.05489 0.04345 0.00843 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00132 -0.00402 -0.00203 -0.00034 0.00000
|
|
60 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00853
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12866
|
|
7 5PZ 0.00000 0.26967
|
|
8 6PX 0.00000 0.00000 0.00781
|
|
9 6PY 0.03170 0.00000 0.00000 0.00781
|
|
10 6PZ 0.00000 0.00660 0.00000 0.00000 0.00289
|
|
11 7PX 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
12 7PY 0.00363 0.00000 0.00000 0.00089 0.00000
|
|
13 7PZ 0.00000 0.00514 0.00000 0.00000 0.00027
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 -0.01051 0.00000 0.00000 -0.00170
|
|
59 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00102 0.00000 0.00000
|
|
61 8D+1 0.00152 0.00000 0.00000 -0.00037 0.00000
|
|
62 8D-1 0.00000 0.00152 0.00000 0.00000 -0.00037
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00283 0.00000 0.00000
|
|
66 9D+1 0.00424 0.00000 0.00000 0.00001 0.00000
|
|
67 9D-1 0.00000 0.00424 0.00000 0.00000 0.00001
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00019
|
|
37 8D 0 0.00017 0.00115
|
|
38 8D+1 0.00000 0.00000 0.00074
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00074
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00005 -0.00045 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00062 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S -0.00342 0.00062 0.00000 0.00000 0.00000
|
|
48 2S 0.00500 -0.00122 0.00000 0.00000 0.00000
|
|
49 3S 0.00476 -0.00052 0.00000 0.00000 0.00000
|
|
50 4S -0.00014 -0.00006 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.00233 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 -0.00233 0.00000
|
|
53 5PZ 0.00110 -0.00363 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 -0.00152 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -0.00152 0.00000
|
|
56 6PZ 0.00004 -0.00102 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
59 7PZ -0.00014 -0.00020 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00020 -0.00031 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00006 0.00061 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00051
|
|
43 9D+1 0.00000 0.00000 0.00059
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00059
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 -0.00187 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00291 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00025 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -0.00113 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.00642 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 -0.00642 0.00000
|
|
53 5PZ 0.00000 0.00797 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 -0.00424 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -0.00424 0.00000
|
|
56 6PZ 0.00000 0.00283 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
59 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 O 1S 0.00000 1.04484
|
|
48 2S 0.00000 -0.08974 0.22647
|
|
49 3S 0.00000 -0.12877 0.25596 0.32430
|
|
50 4S 0.00000 -0.01491 0.02568 0.04950 0.01574
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.02521 -0.05690 -0.15893 -0.06262
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.01622 -0.04480 -0.08893 -0.02806
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00003 -0.00173 -0.00102 0.00068
|
|
60 8D 0 0.00000 -0.00100 0.00239 -0.00344 -0.00335
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00197 -0.00566 -0.00459 0.00015
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.33006
|
|
52 5PY 0.00000 0.33006
|
|
53 5PZ 0.00000 0.00000 0.27818
|
|
54 6PX 0.21909 0.00000 0.00000 0.14542
|
|
55 6PY 0.00000 0.21909 0.00000 0.00000 0.14542
|
|
56 6PZ 0.00000 0.00000 0.11793 0.00000 0.00000
|
|
57 7PX 0.02194 0.00000 0.00000 0.01458 0.00000
|
|
58 7PY 0.00000 0.02194 0.00000 0.00000 0.01458
|
|
59 7PZ 0.00000 0.00000 -0.00203 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.01658 0.00000 0.00000
|
|
61 8D+1 0.01459 0.00000 0.00000 0.00968 0.00000
|
|
62 8D-1 0.00000 0.01459 0.00000 0.00000 0.00968
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00420 0.00000 0.00000
|
|
66 9D+1 0.01064 0.00000 0.00000 0.00705 0.00000
|
|
67 9D-1 0.00000 0.01064 0.00000 0.00000 0.00705
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.05213
|
|
57 7PX 0.00000 0.00184
|
|
58 7PY 0.00000 0.00000 0.00184
|
|
59 7PZ -0.00076 0.00000 0.00000 0.00019
|
|
60 8D 0 0.00646 0.00000 0.00000 -0.00017 0.00115
|
|
61 8D+1 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00098 0.00000 0.00000 -0.00005 -0.00045
|
|
66 9D+1 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00074
|
|
62 8D-1 0.00000 0.00074
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
66 9D+1 0.00062 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00059
|
|
67 9D-1 0.00000 0.00059
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03345
|
|
2 2S -0.06019 0.18370
|
|
3 3S -0.05078 0.12269 0.08757
|
|
4 4S -0.00886 0.02282 0.01657 0.00315
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12866
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03170
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00363
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.01021 0.02843 0.01701 0.00306 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00336 0.00336 0.00355 0.00073 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
|
|
25 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
|
|
26 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
|
|
27 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05665 -0.13241 -0.09975 -0.01914 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.02801 -0.05489 -0.04345 -0.00843 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00132 0.00402 0.00203 0.00034 0.00000
|
|
37 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00846
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00853
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00860 -0.01218 0.00685 0.00172 0.00000
|
|
48 2S -0.01446 0.01988 -0.01107 -0.00336 0.00000
|
|
49 3S 0.00379 -0.03213 -0.05145 -0.01116 0.00000
|
|
50 4S 0.01294 -0.03494 -0.02629 -0.00505 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.12867
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.05665 0.13241 0.09975 0.01914 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.08520
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -0.02801 0.05489 0.04345 0.00843 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00132 -0.00402 -0.00203 -0.00034 0.00000
|
|
60 8D 0 -0.00358 0.00873 0.00592 0.00111 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00281 0.00159 0.00143 0.00028 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00853
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12866
|
|
7 5PZ 0.00000 0.26967
|
|
8 6PX 0.00000 0.00000 0.00781
|
|
9 6PY 0.03170 0.00000 0.00000 0.00781
|
|
10 6PZ 0.00000 0.00660 0.00000 0.00000 0.00289
|
|
11 7PX 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
12 7PY 0.00363 0.00000 0.00000 0.00089 0.00000
|
|
13 7PZ 0.00000 0.00514 0.00000 0.00000 0.00027
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.02407 0.00000 0.00000 0.01303
|
|
25 2S 0.00000 0.04916 0.00000 0.00000 -0.01548
|
|
26 3S 0.00000 -0.01085 0.00000 0.00000 -0.02057
|
|
27 4S 0.00000 -0.02878 0.00000 0.00000 -0.00417
|
|
28 5PX 0.00000 0.00000 0.03170 0.00000 0.00000
|
|
29 5PY 0.12867 0.00000 0.00000 0.03170 0.00000
|
|
30 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344
|
|
31 6PX 0.00000 0.00000 0.02099 0.00000 0.00000
|
|
32 6PY 0.08520 0.00000 0.00000 0.02099 0.00000
|
|
33 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691
|
|
34 7PX 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
35 7PY 0.00307 0.00000 0.00000 0.00076 0.00000
|
|
36 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025
|
|
37 8D 0 0.00000 0.01397 0.00000 0.00000 0.00046
|
|
38 8D+1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
39 8D-1 -0.00846 0.00000 0.00000 -0.00208 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.01054 0.00000 0.00000 0.00011
|
|
43 9D+1 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
44 9D-1 -0.00853 0.00000 0.00000 -0.00210 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.02407 0.00000 0.00000 -0.01303
|
|
48 2S 0.00000 -0.04916 0.00000 0.00000 0.01548
|
|
49 3S 0.00000 0.01085 0.00000 0.00000 0.02057
|
|
50 4S 0.00000 0.02878 0.00000 0.00000 0.00417
|
|
51 5PX 0.00000 0.00000 0.03170 0.00000 0.00000
|
|
52 5PY 0.12867 0.00000 0.00000 0.03170 0.00000
|
|
53 5PZ 0.00000 -0.18759 0.00000 0.00000 -0.01344
|
|
54 6PX 0.00000 0.00000 0.02099 0.00000 0.00000
|
|
55 6PY 0.08520 0.00000 0.00000 0.02099 0.00000
|
|
56 6PZ 0.00000 -0.06773 0.00000 0.00000 -0.00691
|
|
57 7PX 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
58 7PY 0.00307 0.00000 0.00000 0.00076 0.00000
|
|
59 7PZ 0.00000 -0.00051 0.00000 0.00000 0.00025
|
|
60 8D 0 0.00000 -0.01397 0.00000 0.00000 -0.00046
|
|
61 8D+1 0.00000 0.00000 0.00208 0.00000 0.00000
|
|
62 8D-1 0.00846 0.00000 0.00000 0.00208 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.01054 0.00000 0.00000 -0.00011
|
|
66 9D+1 0.00000 0.00000 0.00210 0.00000 0.00000
|
|
67 9D-1 0.00853 0.00000 0.00000 0.00210 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00010
|
|
12 7PY 0.00000 0.00010
|
|
13 7PZ 0.00000 0.00000 0.00011
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00511
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00224
|
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59 7PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 O 1S 0.00000 1.04484
|
|
48 2S 0.00000 -0.08974 0.22647
|
|
49 3S 0.00000 -0.12877 0.25596 0.32430
|
|
50 4S 0.00000 -0.01491 0.02568 0.04950 0.01574
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.02521 -0.05690 -0.15893 -0.06262
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.01622 -0.04480 -0.08893 -0.02806
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00003 -0.00173 -0.00102 0.00068
|
|
60 8D 0 0.00000 -0.00100 0.00239 -0.00344 -0.00335
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00197 -0.00566 -0.00459 0.00015
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.33006
|
|
52 5PY 0.00000 0.33006
|
|
53 5PZ 0.00000 0.00000 0.27818
|
|
54 6PX 0.21909 0.00000 0.00000 0.14542
|
|
55 6PY 0.00000 0.21909 0.00000 0.00000 0.14542
|
|
56 6PZ 0.00000 0.00000 0.11793 0.00000 0.00000
|
|
57 7PX 0.02194 0.00000 0.00000 0.01458 0.00000
|
|
58 7PY 0.00000 0.02194 0.00000 0.00000 0.01458
|
|
59 7PZ 0.00000 0.00000 -0.00203 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.01658 0.00000 0.00000
|
|
61 8D+1 0.01459 0.00000 0.00000 0.00968 0.00000
|
|
62 8D-1 0.00000 0.01459 0.00000 0.00000 0.00968
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00420 0.00000 0.00000
|
|
66 9D+1 0.01064 0.00000 0.00000 0.00705 0.00000
|
|
67 9D-1 0.00000 0.01064 0.00000 0.00000 0.00705
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.05213
|
|
57 7PX 0.00000 0.00184
|
|
58 7PY 0.00000 0.00000 0.00184
|
|
59 7PZ -0.00076 0.00000 0.00000 0.00019
|
|
60 8D 0 0.00646 0.00000 0.00000 -0.00017 0.00115
|
|
61 8D+1 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00098 0.00000 0.00000 -0.00005 -0.00045
|
|
66 9D+1 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00074
|
|
62 8D-1 0.00000 0.00074
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
66 9D+1 0.00062 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00059
|
|
67 9D-1 0.00000 0.00059
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06691
|
|
2 2S -0.02481 0.36740
|
|
3 3S -0.01824 0.19641 0.17514
|
|
4 4S -0.00132 0.01940 0.02542 0.00630
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25733
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.03365
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.00067 0.00075 0.00013 0.00000
|
|
25 2S -0.00033 0.00789 -0.00672 -0.00149 0.00000
|
|
26 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000
|
|
27 4S 0.00194 -0.02898 -0.03720 -0.00832 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.02687
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00290 0.05848 0.02790 0.00125 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05225
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00905 0.06519 0.04273 0.00276 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00021 -0.00324 -0.00228 -0.00027 0.00000
|
|
37 8D 0 -0.00038 0.00333 0.00058 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00119 0.00154 0.00060 0.00001 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00822
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 -0.00067 0.00075 0.00013 0.00000
|
|
48 2S -0.00033 0.00789 -0.00672 -0.00149 0.00000
|
|
49 3S 0.00054 -0.02509 -0.05763 -0.01033 0.00000
|
|
50 4S 0.00194 -0.02898 -0.03720 -0.00832 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02687
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00290 0.05848 0.02790 0.00125 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.05225
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -0.00905 0.06519 0.04273 0.00276 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00021 -0.00324 -0.00228 -0.00027 0.00000
|
|
60 8D 0 -0.00038 0.00333 0.00058 0.00001 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00307
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00119 0.00154 0.00060 0.00001 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00822
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.25733
|
|
7 5PZ 0.00000 0.53935
|
|
8 6PX 0.00000 0.00000 0.01562
|
|
9 6PY 0.03365 0.00000 0.00000 0.01562
|
|
10 6PZ 0.00000 0.00701 0.00000 0.00000 0.00578
|
|
11 7PX 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
12 7PY 0.00110 0.00000 0.00000 0.00107 0.00000
|
|
13 7PZ 0.00000 0.00156 0.00000 0.00000 0.00033
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.00261 0.00000 0.00000 0.00240
|
|
25 2S 0.00000 0.03005 0.00000 0.00000 -0.01392
|
|
26 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638
|
|
27 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352
|
|
28 5PX 0.00000 0.00000 0.00991 0.00000 0.00000
|
|
29 5PY 0.02687 0.00000 0.00000 0.00991 0.00000
|
|
30 5PZ 0.00000 0.11011 0.00000 0.00000 0.00123
|
|
31 6PX 0.00000 0.00000 0.02347 0.00000 0.00000
|
|
32 6PY 0.05225 0.00000 0.00000 0.02347 0.00000
|
|
33 6PZ 0.00000 0.03456 0.00000 0.00000 -0.00043
|
|
34 7PX 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
35 7PY 0.00120 0.00000 0.00000 0.00099 0.00000
|
|
36 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00018
|
|
37 8D 0 0.00000 0.00613 0.00000 0.00000 -0.00003
|
|
38 8D+1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
39 8D-1 0.00307 0.00000 0.00000 0.00038 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00064 0.00000 0.00000 -0.00005
|
|
43 9D+1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
44 9D-1 0.00822 0.00000 0.00000 0.00167 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 -0.00261 0.00000 0.00000 0.00240
|
|
48 2S 0.00000 0.03005 0.00000 0.00000 -0.01392
|
|
49 3S 0.00000 -0.00789 0.00000 0.00000 -0.02638
|
|
50 4S 0.00000 -0.00769 0.00000 0.00000 -0.00352
|
|
51 5PX 0.00000 0.00000 0.00991 0.00000 0.00000
|
|
52 5PY 0.02687 0.00000 0.00000 0.00991 0.00000
|
|
53 5PZ 0.00000 0.11011 0.00000 0.00000 0.00123
|
|
54 6PX 0.00000 0.00000 0.02347 0.00000 0.00000
|
|
55 6PY 0.05225 0.00000 0.00000 0.02347 0.00000
|
|
56 6PZ 0.00000 0.03456 0.00000 0.00000 -0.00043
|
|
57 7PX 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
58 7PY 0.00120 0.00000 0.00000 0.00099 0.00000
|
|
59 7PZ 0.00000 -0.00008 0.00000 0.00000 0.00018
|
|
60 8D 0 0.00000 0.00613 0.00000 0.00000 -0.00003
|
|
61 8D+1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
62 8D-1 0.00307 0.00000 0.00000 0.00038 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00064 0.00000 0.00000 -0.00005
|
|
66 9D+1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
67 9D-1 0.00822 0.00000 0.00000 0.00167 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00020
|
|
12 7PY 0.00000 0.00020
|
|
13 7PZ 0.00000 0.00000 0.00021
|
|
14 8D 0 0.00000 0.00000 0.00000 0.01022
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.01032 0.00000
|
|
26 3S 0.00000 0.00000 -0.00090 0.00328 0.00000
|
|
27 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000
|
|
28 5PX 0.00043 0.00000 0.00000 0.00000 0.02502
|
|
29 5PY 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000
|
|
31 6PX 0.00148 0.00000 0.00000 0.00000 0.02310
|
|
32 6PY 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000
|
|
34 7PX 0.00014 0.00000 0.00000 0.00000 0.00071
|
|
35 7PY 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00001 0.00012 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00001 0.00018 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00002 -0.00003 0.00000
|
|
43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031
|
|
44 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 0.00000 0.00000 0.00001 -0.00180 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.01032 0.00000
|
|
49 3S 0.00000 0.00000 -0.00090 0.00328 0.00000
|
|
50 4S 0.00000 0.00000 -0.00070 -0.00033 0.00000
|
|
51 5PX 0.00043 0.00000 0.00000 0.00000 0.02502
|
|
52 5PY 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.00030 0.00863 0.00000
|
|
54 6PX 0.00148 0.00000 0.00000 0.00000 0.02310
|
|
55 6PY 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00064 -0.00062 0.00000
|
|
57 7PX 0.00014 0.00000 0.00000 0.00000 0.00071
|
|
58 7PY 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00001 0.00012 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00001 0.00018 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00002 -0.00003 0.00000
|
|
66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00031
|
|
67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.02000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00073
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00101
|
|
21 9D-1 0.00226 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00402 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00635 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00474
|
|
29 5PY 0.02502 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00825
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66 9D+1 0.00064 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00064 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00117
|
|
67 9D-1 0.00000 0.00117
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 2.00019 1.00009 1.00009 0.00000
|
|
2 2S 0.71529 0.35764 0.35764 0.00000
|
|
3 3S 0.31619 0.15810 0.15810 0.00000
|
|
4 4S 0.01731 0.00865 0.00865 0.00000
|
|
5 5PX 0.47531 0.23765 0.23765 0.00000
|
|
6 5PY 0.47531 0.23765 0.23765 0.00000
|
|
7 5PZ 0.87179 0.43590 0.43590 0.00000
|
|
8 6PX 0.12319 0.06160 0.06160 0.00000
|
|
9 6PY 0.12319 0.06160 0.06160 0.00000
|
|
10 6PZ -0.06793 -0.03396 -0.03396 0.00000
|
|
11 7PX 0.00656 0.00328 0.00328 0.00000
|
|
12 7PY 0.00656 0.00328 0.00328 0.00000
|
|
13 7PZ -0.00291 -0.00145 -0.00145 0.00000
|
|
14 8D 0 0.04980 0.02490 0.02490 0.00000
|
|
15 8D+1 0.12235 0.06118 0.06118 0.00000
|
|
16 8D-1 0.12235 0.06118 0.06118 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.02535 -0.01268 -0.01268 0.00000
|
|
20 9D+1 0.03060 0.01530 0.01530 0.00000
|
|
21 9D-1 0.03060 0.01530 0.01530 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 1.99915 0.99958 0.99958 0.00000
|
|
25 2S 0.85639 0.42819 0.42819 0.00000
|
|
26 3S 0.94246 0.47123 0.47123 0.00000
|
|
27 4S 0.03357 0.01678 0.01678 0.00000
|
|
28 5PX 0.95081 0.47541 0.47541 0.00000
|
|
29 5PY 0.95081 0.47541 0.47541 0.00000
|
|
30 5PZ 0.87706 0.43853 0.43853 0.00000
|
|
31 6PX 0.62737 0.31369 0.31369 0.00000
|
|
32 6PY 0.62737 0.31369 0.31369 0.00000
|
|
33 6PZ 0.35149 0.17574 0.17574 0.00000
|
|
34 7PX 0.02267 0.01133 0.01133 0.00000
|
|
35 7PY 0.02267 0.01133 0.01133 0.00000
|
|
36 7PZ -0.01243 -0.00622 -0.00622 0.00000
|
|
37 8D 0 0.01160 0.00580 0.00580 0.00000
|
|
38 8D+1 0.00656 0.00328 0.00328 0.00000
|
|
39 8D-1 0.00656 0.00328 0.00328 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00353 0.00176 0.00176 0.00000
|
|
43 9D+1 0.01358 0.00679 0.00679 0.00000
|
|
44 9D-1 0.01358 0.00679 0.00679 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 O 1S 1.99915 0.99958 0.99958 0.00000
|
|
48 2S 0.85639 0.42819 0.42819 0.00000
|
|
49 3S 0.94246 0.47123 0.47123 0.00000
|
|
50 4S 0.03357 0.01678 0.01678 0.00000
|
|
51 5PX 0.95081 0.47541 0.47541 0.00000
|
|
52 5PY 0.95081 0.47541 0.47541 0.00000
|
|
53 5PZ 0.87706 0.43853 0.43853 0.00000
|
|
54 6PX 0.62737 0.31369 0.31369 0.00000
|
|
55 6PY 0.62737 0.31369 0.31369 0.00000
|
|
56 6PZ 0.35149 0.17574 0.17574 0.00000
|
|
57 7PX 0.02267 0.01133 0.01133 0.00000
|
|
58 7PY 0.02267 0.01133 0.01133 0.00000
|
|
59 7PZ -0.01243 -0.00622 -0.00622 0.00000
|
|
60 8D 0 0.01160 0.00580 0.00580 0.00000
|
|
61 8D+1 0.00656 0.00328 0.00328 0.00000
|
|
62 8D-1 0.00656 0.00328 0.00328 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00353 0.00176 0.00176 0.00000
|
|
66 9D+1 0.01358 0.00679 0.00679 0.00000
|
|
67 9D-1 0.01358 0.00679 0.00679 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.324343 0.533028 0.533028
|
|
2 O 0.533028 7.820811 -0.049039
|
|
3 O 0.533028 -0.049039 7.820811
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 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 C 0.609600 0.000000
|
|
2 O -0.304800 0.000000
|
|
3 O -0.304800 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.609600 0.000000
|
|
2 O -0.304800 0.000000
|
|
3 O -0.304800 0.000000
|
|
Electronic spatial extent (au): <R**2>= 114.3144
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.8637 YY= -14.8637 ZZ= -20.1042
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.7468 YY= 1.7468 ZZ= -3.4937
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.6416 YYYY= -11.6416 ZZZZ= -104.5385 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.8805 XXZZ= -19.2878 YYZZ= -19.2878
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.824738077283D+01 E-N=-5.593205055457D+02 KE= 1.872930054108D+02
|
|
Symmetry AG KE= 1.013628581338D+02
|
|
Symmetry B1G KE= 2.982868731940D-33
|
|
Symmetry B2G KE= 4.659515500904D+00
|
|
Symmetry B3G KE= 4.659515500904D+00
|
|
Symmetry AU KE= 2.611119444370D-34
|
|
Symmetry B1U KE= 6.929063609689D+01
|
|
Symmetry B2U KE= 3.660240089106D+00
|
|
Symmetry B3U KE= 3.660240089106D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGU)--O -20.664030 29.201044
|
|
2 (SGG)--O -20.664000 29.200132
|
|
3 (SGG)--O -11.478250 16.031869
|
|
4 (SGG)--O -1.536552 2.761509
|
|
5 (SGU)--O -1.483612 2.866006
|
|
6 (SGG)--O -0.804011 2.687919
|
|
7 (SGU)--O -0.745826 2.578267
|
|
8 (PIU)--O -0.715231 1.830120
|
|
9 (PIU)--O -0.715231 1.830120
|
|
10 (PIG)--O -0.544601 2.329758
|
|
11 (PIG)--O -0.544601 2.329758
|
|
12 (SGG)--V 0.054812 0.217909
|
|
13 (PIU)--V 0.085943 0.150728
|
|
14 (PIU)--V 0.085943 0.150728
|
|
15 (SGU)--V 0.092882 0.144424
|
|
16 (SGG)--V 0.199167 0.322563
|
|
17 (PIU)--V 0.204502 1.875707
|
|
18 (PIU)--V 0.204502 1.875707
|
|
19 (PIG)--V 0.213693 0.314028
|
|
20 (PIG)--V 0.213693 0.314028
|
|
21 (SGG)--V 0.249299 0.904531
|
|
22 (SGU)--V 0.268605 0.291781
|
|
23 (PIU)--V 0.299071 0.635504
|
|
24 (PIU)--V 0.299071 0.635504
|
|
25 (SGU)--V 0.366796 0.675749
|
|
26 (DLTG)--V 0.403278 0.527365
|
|
27 (DLTG)--V 0.403278 0.527365
|
|
28 (SGG)--V 0.500275 2.154190
|
|
29 (PIG)--V 0.701503 1.124023
|
|
30 (PIG)--V 0.701503 1.124023
|
|
31 (PIU)--V 0.724384 1.633283
|
|
32 (PIU)--V 0.724384 1.633283
|
|
33 (SGG)--V 0.726901 1.806117
|
|
34 (SGU)--V 0.787365 1.222497
|
|
35 (SGG)--V 0.947483 1.581408
|
|
36 (DLTU)--V 0.968254 1.194708
|
|
37 (DLTU)--V 0.968254 1.194708
|
|
38 (PIG)--V 1.088306 1.428986
|
|
39 (PIG)--V 1.088306 1.428986
|
|
40 (SGU)--V 1.105646 3.191288
|
|
41 (DLTG)--V 1.165167 1.425047
|
|
42 (DLTG)--V 1.165167 1.425047
|
|
43 (PIU)--V 1.313025 2.789043
|
|
44 (PIU)--V 1.313025 2.789043
|
|
45 (SGG)--V 1.323659 2.598022
|
|
46 (SGU)--V 1.585305 4.930233
|
|
47 (DLTG)--V 1.618535 2.207036
|
|
48 (DLTG)--V 1.618535 2.207036
|
|
49 (PIG)--V 1.777243 4.361787
|
|
50 (PIG)--V 1.777243 4.361787
|
|
51 (PIU)--V 1.777300 3.582653
|
|
52 (PIU)--V 1.777300 3.582653
|
|
53 (SGU)--V 1.910403 3.345785
|
|
54 (PIG)--V 2.286097 2.998046
|
|
55 (PIG)--V 2.286097 2.998046
|
|
56 (SGG)--V 2.614878 4.311103
|
|
57 (SGU)--V 2.758485 4.773971
|
|
58 (SGG)--V 2.809619 4.823957
|
|
59 (DLTU)--V 3.517528 4.790646
|
|
60 (DLTU)--V 3.517528 4.790646
|
|
61 (PIU)--V 3.609080 4.956851
|
|
62 (PIU)--V 3.609080 4.956851
|
|
63 (DLTG)--V 3.634389 4.902895
|
|
64 (DLTG)--V 3.634389 4.902895
|
|
65 (SGG)--V 3.707856 5.856082
|
|
66 (PIG)--V 3.934828 5.264362
|
|
67 (PIG)--V 3.934828 5.264362
|
|
68 (SGG)--V 4.062178 6.582954
|
|
69 (SGU)--V 4.205089 6.244918
|
|
Total kinetic energy from orbitals= 1.872930054108D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 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 C(13) 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 15:26:19 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\C1O2\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\C\O,1,1.16287946\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0
|
|
\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-187.6623123\MP2=-188.176403
|
|
2\MP3=-188.161933\PUHF=-187.6623123\PMP2-0=-188.1764032\MP4SDQ=-188.17
|
|
47418\CCSD=-188.1713829\CCSD(T)=-188.1925653\RMSD=9.039e-10\PG=D*H [O(
|
|
C1),C*(O1.O1)]\\@
|
|
|
|
|
|
NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY
|
|
|
|
-- ALFRED E. SMITH
|
|
Job cpu time: 0 days 0 hours 2 minutes 45.6 seconds.
|
|
File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:26:20 2019.
|