1606 lines
93 KiB
Plaintext
1606 lines
93 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=S2.inp
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Output=S2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=16,11=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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 00:05:04 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 = 3
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S
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S 1 R
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Variables:
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R 1.91216
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NAtoms= 2 NQM= 2 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
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IAtWgt= 32 32
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AtmWgt= 31.9720718 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 16.0000000 16.0000000
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Leave Link 101 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.912155
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---------------------------------------------------------------------
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Stoichiometry S2(3)
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Framework group D*H[C*(S.S)]
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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 16 0 0.000000 0.000000 0.956078
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2 16 0 0.000000 0.000000 -0.956078
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
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Leave Link 202 at Tue Mar 26 00:05:05 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: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 20 primitive shells out of 100 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
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0.1570000000D+00 0.1000000000D+01
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Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862
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0.4790000000D+00 0.1000000000D+01
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Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862
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0.4790000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 4 symmetry adapted basis functions of B2G symmetry.
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There are 4 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
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17 alpha electrons 15 beta electrons
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nuclear repulsion energy 70.8464211727 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0
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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= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4
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NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
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Leave Link 302 at Tue Mar 26 00:05:05 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 Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -794.227187652023
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
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(PIG)
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Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU)
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(PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
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(SGG) (PIG) (PIG) (SGU)
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The electronic state of the initial guess is 3-SGG.
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Leave Link 401 at Tue Mar 26 00:05:05 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=1112104.
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IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
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LenX= 33465865 LenY= 33463980
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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= 666 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= -795.033334445510
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DIIS: error= 5.51D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02
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ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02
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IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.279 Goal= None Shift= 0.000
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GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T
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DIIS: error= 2.81D-02 at cycle 2 NSaved= 2.
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|
NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02
|
|
ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02
|
|
IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
|
|
Coeff-Com: -0.105D+01 0.205D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.753D+00 0.175D+01
|
|
Gap= 0.273 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F
|
|
DIIS: error= 9.77D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04
|
|
ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03
|
|
Coeff-Com: 0.347D+00-0.697D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.344D+00-0.690D+00 0.135D+01
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F
|
|
DIIS: error= 1.52D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04
|
|
ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
|
|
Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F
|
|
DIIS: error= 3.49D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05
|
|
ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00
|
|
Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F
|
|
DIIS: error= 5.46D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06
|
|
ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01
|
|
Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F
|
|
DIIS: error= 8.92D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07
|
|
ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01
|
|
Coeff-Com: 0.986D+00
|
|
Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01
|
|
Coeff: 0.986D+00
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F
|
|
DIIS: error= 1.06D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07
|
|
ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01
|
|
Coeff-Com: -0.154D+00 0.117D+01
|
|
Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01
|
|
Coeff: -0.154D+00 0.117D+01
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.35D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08
|
|
ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02
|
|
Coeff-Com: 0.154D-01-0.320D+00 0.130D+01
|
|
Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02
|
|
Coeff: 0.154D-01-0.320D+00 0.130D+01
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
|
RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08
|
|
|
|
SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.76D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Tue Mar 26 00:05:05 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.50D-04
|
|
Largest core mixing into a valence orbital is 2.33D-04
|
|
Largest valence mixing into a core orbital is 3.87D-04
|
|
Largest core mixing into a valence orbital is 2.73D-04
|
|
Range of M.O.s used for correlation: 11 36
|
|
NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0
|
|
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
|
|
Singles contribution to E2= -0.6455210424D-02
|
|
Leave Link 801 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33342875
|
|
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
|
|
LTotAB= 7542 MaxLAS= 77714 LenRXY= 0
|
|
NonZer= 19776 LenScr= 720896 LnRSAI= 77714
|
|
LnScr1= 720896 LExtra= 0 Total= 1533165
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 33342875
|
|
LASXX= 4769 LTotXX= 4769 LenRXX= 7869
|
|
LTotAB= 3100 MaxLAS= 55510 LenRXY= 0
|
|
NonZer= 12638 LenScr= 720896 LnRSAI= 55510
|
|
LnScr1= 720896 LExtra= 0 Total= 1505171
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1536687794D-01 E2= -0.3550979504D-01
|
|
alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00
|
|
beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01
|
|
ANorm= 0.1063070457D+01
|
|
E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03
|
|
Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 10 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801.
|
|
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= 666 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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= 0.22010825D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2492167885
|
|
E3= -0.14165813D-01 EROMP3= -0.79532042082D+03
|
|
E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.24896746 E(Corr)= -795.29830268
|
|
NORM(A)= 0.10586468D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2543791295
|
|
DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02
|
|
NORM(A)= 0.10604431D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2628600586
|
|
DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03
|
|
NORM(A)= 0.10648397D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2699990248
|
|
DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03
|
|
NORM(A)= 0.10692794D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2709848707
|
|
DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03
|
|
NORM(A)= 0.10700111D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2711306761
|
|
DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04
|
|
NORM(A)= 0.10701343D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2711262397
|
|
DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05
|
|
NORM(A)= 0.10701365D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2711277465
|
|
DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07
|
|
NORM(A)= 0.10701374D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2711273537
|
|
DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07
|
|
NORM(A)= 0.10701373D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2711274503
|
|
DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07
|
|
NORM(A)= 0.10701373D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2711274071
|
|
DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08
|
|
NORM(A)= 0.10701373D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.47D-02
|
|
Time for triples= 4.88 seconds.
|
|
T4(CCSD)= -0.10414339D-01
|
|
T5(CCSD)= -0.32075947D-04
|
|
CCSD(T)= -0.79533090904D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
|
|
(SGG) (PIG) (PIG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534
|
|
Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813
|
|
Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989
|
|
Alpha occ. eigenvalues -- -0.36941 -0.36941
|
|
Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100
|
|
Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667
|
|
Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042
|
|
Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534
|
|
1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121
|
|
2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450
|
|
3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093
|
|
4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004
|
|
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 -0.00004 -0.00004 -0.00380 -0.00363 0.70425
|
|
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 0.00001 -0.00001 -0.00085 -0.00117 0.00816
|
|
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 0.00001 0.00016 0.00036 0.00321 -0.00048
|
|
14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047
|
|
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 2 S 1S 0.70800 -0.70800 -0.19452 0.19448 -0.00121
|
|
20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450
|
|
21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093
|
|
22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00004 -0.00004 0.00380 -0.00363 -0.70425
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ -0.00001 -0.00001 0.00085 -0.00117 -0.00816
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00001 0.00016 -0.00036 0.00321 0.00048
|
|
32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
|
Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813
|
|
1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00413 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00066 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468
|
|
6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000
|
|
7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731
|
|
9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000
|
|
10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.00027 0.00000 0.00000 -0.00020
|
|
12 7PY 0.00000 0.00000 -0.00027 -0.00020 0.00000
|
|
13 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00052 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00020 0.00000 0.00000 -0.00021
|
|
16 8D-1 0.00000 0.00000 -0.00020 -0.00021 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 2 S 1S 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
20 2S -0.00413 0.00000 0.00000 0.00000 0.00000
|
|
21 3S 0.00066 0.00000 0.00000 0.00000 0.00000
|
|
22 4S 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
23 5PX 0.00000 0.70467 0.00000 0.00000 -0.70468
|
|
24 5PY 0.00000 0.00000 0.70467 -0.70468 0.00000
|
|
25 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.00000 0.00730 0.00000 0.00000 -0.00731
|
|
27 6PY 0.00000 0.00000 0.00730 -0.00731 0.00000
|
|
28 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX 0.00000 -0.00027 0.00000 0.00000 0.00020
|
|
30 7PY 0.00000 0.00000 -0.00027 0.00020 0.00000
|
|
31 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00052 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00020 0.00000 0.00000 -0.00021
|
|
34 8D-1 0.00000 0.00000 0.00020 -0.00021 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989
|
|
1 1 S 1S 0.05283 0.05607 0.01657 0.00000 0.00000
|
|
2 2S -0.19351 -0.20741 -0.07184 0.00000 0.00000
|
|
3 3S 0.33871 0.37006 0.09687 0.00000 0.00000
|
|
4 4S 0.28385 0.42405 0.25457 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227
|
|
7 5PZ 0.06416 -0.05044 -0.18563 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.39451 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.39451
|
|
10 6PZ -0.13123 0.11058 0.42942 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.32710 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.32710
|
|
13 7PZ -0.03911 0.05563 0.26479 0.00000 0.00000
|
|
14 8D 0 0.04304 -0.01514 -0.06282 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.05889 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05889
|
|
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 2 S 1S 0.05283 -0.05607 0.01657 0.00000 0.00000
|
|
20 2S -0.19351 0.20741 -0.07184 0.00000 0.00000
|
|
21 3S 0.33871 -0.37006 0.09687 0.00000 0.00000
|
|
22 4S 0.28385 -0.42405 0.25457 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227
|
|
25 5PZ -0.06416 -0.05044 0.18563 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.39451 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.39451
|
|
28 6PZ 0.13123 0.11058 -0.42942 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.32710 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.32710
|
|
31 7PZ 0.03911 0.05563 -0.26479 0.00000 0.00000
|
|
32 8D 0 0.04304 0.01514 -0.06282 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.05889 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.05889
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- -0.36941 -0.36941 0.14001 0.46738 0.58423
|
|
1 1 S 1S 0.00000 0.00000 -0.02345 0.02501 0.00000
|
|
2 2S 0.00000 0.00000 0.12157 0.08073 0.00000
|
|
3 3S 0.00000 0.00000 -0.11485 0.47262 0.00000
|
|
4 4S 0.00000 0.00000 -0.89230 -0.35050 0.00000
|
|
5 5PX -0.18987 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.18987 0.00000 0.00000 0.06745
|
|
7 5PZ 0.00000 0.00000 -0.14142 0.08278 0.00000
|
|
8 6PX 0.45349 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.45349 0.00000 0.00000 -0.30849
|
|
10 6PZ 0.00000 0.00000 0.31351 -0.42247 0.00000
|
|
11 7PX 0.46289 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.46289 0.00000 0.00000 0.38318
|
|
13 7PZ 0.00000 0.00000 1.08310 0.57156 0.00000
|
|
14 8D 0 0.00000 0.00000 0.08134 0.38398 0.00000
|
|
15 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.02980 0.00000 0.00000 0.58739
|
|
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 2 S 1S 0.00000 0.00000 0.02345 0.02501 0.00000
|
|
20 2S 0.00000 0.00000 -0.12157 0.08073 0.00000
|
|
21 3S 0.00000 0.00000 0.11485 0.47262 0.00000
|
|
22 4S 0.00000 0.00000 0.89230 -0.35050 0.00000
|
|
23 5PX 0.18987 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.18987 0.00000 0.00000 0.06745
|
|
25 5PZ 0.00000 0.00000 -0.14142 -0.08278 0.00000
|
|
26 6PX -0.45349 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 -0.45349 0.00000 0.00000 -0.30849
|
|
28 6PZ 0.00000 0.00000 0.31351 0.42247 0.00000
|
|
29 7PX -0.46289 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 -0.46289 0.00000 0.00000 0.38318
|
|
31 7PZ 0.00000 0.00000 1.08310 -0.57156 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.08134 0.38398 0.00000
|
|
33 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.02980 0.00000 0.00000 -0.58739
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.58423 0.62100 0.63004 0.65315 0.65315
|
|
1 1 S 1S 0.00000 -0.06755 -0.02380 0.00000 0.00000
|
|
2 2S 0.00000 -0.10912 -0.00603 0.00000 0.00000
|
|
3 3S 0.00000 -1.10023 -0.34269 0.00000 0.00000
|
|
4 4S 0.00000 1.12739 -0.26796 0.00000 0.00000
|
|
5 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228
|
|
7 5PZ 0.00000 0.10711 0.21057 0.00000 0.00000
|
|
8 6PX -0.30849 0.00000 0.00000 0.82726 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.82726
|
|
10 6PZ 0.00000 -0.43622 -0.78545 0.00000 0.00000
|
|
11 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473
|
|
13 7PZ 0.00000 0.47750 1.14403 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01426 -0.24403 0.00000 0.00000
|
|
15 8D+1 0.58739 0.00000 0.00000 0.25582 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25582
|
|
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 2 S 1S 0.00000 -0.06755 0.02380 0.00000 0.00000
|
|
20 2S 0.00000 -0.10912 0.00603 0.00000 0.00000
|
|
21 3S 0.00000 -1.10023 0.34269 0.00000 0.00000
|
|
22 4S 0.00000 1.12739 0.26796 0.00000 0.00000
|
|
23 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228
|
|
25 5PZ 0.00000 -0.10711 0.21057 0.00000 0.00000
|
|
26 6PX -0.30849 0.00000 0.00000 0.82726 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.82726
|
|
28 6PZ 0.00000 0.43622 -0.78545 0.00000 0.00000
|
|
29 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473
|
|
31 7PZ 0.00000 -0.47750 1.14403 0.00000 0.00000
|
|
32 8D 0 0.00000 -0.01426 0.24403 0.00000 0.00000
|
|
33 8D+1 -0.58739 0.00000 0.00000 -0.25582 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.25582
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (DLTU)--
|
|
Eigenvalues -- 0.68667 0.68667 0.70483 0.70483 0.81654
|
|
1 1 S 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 0.21292 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.21292 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.87180 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.87180 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 1.04556 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 1.04556 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 0.09015 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.69210 0.72314
|
|
19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PX -0.21292 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 -0.21292 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.87180 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.87180 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX -1.04556 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 -1.04556 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.69210 -0.72314
|
|
31 32 33 34 35
|
|
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.81654 0.88042 1.05646 1.09182 1.09182
|
|
1 1 S 1S 0.00000 -0.08024 -0.03651 0.00000 0.00000
|
|
2 2S 0.00000 -0.27084 -0.07772 0.00000 0.00000
|
|
3 3S 0.00000 -1.52850 -0.63755 0.00000 0.00000
|
|
4 4S 0.00000 2.85082 0.35716 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01715
|
|
6 5PY 0.00000 0.00000 0.00000 -0.01715 0.00000
|
|
7 5PZ 0.00000 -0.10683 -0.14802 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12789
|
|
9 6PY 0.00000 0.00000 0.00000 0.12789 0.00000
|
|
10 6PZ 0.00000 0.41132 0.70464 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.41600
|
|
12 7PY 0.00000 0.00000 0.00000 -0.41600 0.00000
|
|
13 7PZ 0.00000 -1.43785 -0.59661 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.07970 0.54177 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032
|
|
16 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000
|
|
17 8D+2 0.72314 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 S 1S 0.00000 0.08024 -0.03651 0.00000 0.00000
|
|
20 2S 0.00000 0.27084 -0.07772 0.00000 0.00000
|
|
21 3S 0.00000 1.52850 -0.63755 0.00000 0.00000
|
|
22 4S 0.00000 -2.85082 0.35716 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.01715
|
|
24 5PY 0.00000 0.00000 0.00000 0.01715 0.00000
|
|
25 5PZ 0.00000 -0.10683 0.14802 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.12789
|
|
27 6PY 0.00000 0.00000 0.00000 -0.12789 0.00000
|
|
28 6PZ 0.00000 0.41132 -0.70464 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.41600
|
|
30 7PY 0.00000 0.00000 0.00000 0.41600 0.00000
|
|
31 7PZ 0.00000 -1.43785 0.59661 0.00000 0.00000
|
|
32 8D 0 0.00000 0.07970 0.54177 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032
|
|
34 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000
|
|
35 8D+2 -0.72314 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
(SGU)--V
|
|
Eigenvalues -- 1.49754
|
|
1 1 S 1S -0.02675
|
|
2 2S -0.29737
|
|
3 3S -0.82852
|
|
4 4S 2.57037
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ 0.12363
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ -0.43174
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -1.38670
|
|
14 8D 0 1.09574
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 2 S 1S 0.02675
|
|
20 2S 0.29737
|
|
21 3S 0.82852
|
|
22 4S -2.57037
|
|
23 5PX 0.00000
|
|
24 5PY 0.00000
|
|
25 5PZ 0.12363
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000
|
|
28 6PZ -0.43174
|
|
29 7PX 0.00000
|
|
30 7PY 0.00000
|
|
31 7PZ -1.38670
|
|
32 8D 0 -1.09574
|
|
33 8D+1 0.00000
|
|
34 8D-1 0.00000
|
|
35 8D+2 0.00000
|
|
36 8D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08440
|
|
2 2S -0.31237 1.15802
|
|
3 3S 0.03167 -0.11406 0.26221
|
|
4 4S 0.04597 -0.17441 0.27729 0.32537
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.05886
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.14377
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14457
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000
|
|
14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00420
|
|
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 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000
|
|
20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000
|
|
21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000
|
|
22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00639
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.01814
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.03148
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000
|
|
32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01581
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.05886
|
|
7 5PZ 0.00000 1.03357
|
|
8 6PX 0.00000 0.00000 0.36140
|
|
9 6PY -0.14377 0.00000 0.00000 0.36140
|
|
10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398
|
|
11 7PX 0.00000 0.00000 0.33896 0.00000 0.00000
|
|
12 7PY -0.14457 0.00000 0.00000 0.33896 0.00000
|
|
13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498
|
|
14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431
|
|
15 8D+1 0.00000 0.00000 -0.00972 0.00000 0.00000
|
|
16 8D-1 0.00420 0.00000 0.00000 -0.00972 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 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607
|
|
20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772
|
|
21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377
|
|
22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517
|
|
23 5PX 0.00000 0.00000 0.01814 0.00000 0.00000
|
|
24 5PY -0.00639 0.00000 0.00000 0.01814 0.00000
|
|
25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240
|
|
26 6PX 0.00000 0.00000 -0.05002 0.00000 0.00000
|
|
27 6PY 0.01814 0.00000 0.00000 -0.05002 0.00000
|
|
28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939
|
|
29 7PX 0.00000 0.00000 -0.08087 0.00000 0.00000
|
|
30 7PY 0.03148 0.00000 0.00000 -0.08087 0.00000
|
|
31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269
|
|
32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095
|
|
33 8D+1 0.00000 0.00000 0.03675 0.00000 0.00000
|
|
34 8D-1 -0.01581 0.00000 0.00000 0.03675 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.32126
|
|
12 7PY 0.00000 0.32126
|
|
13 7PZ 0.00000 0.00000 0.07475
|
|
14 8D 0 0.00000 0.00000 -0.01916 0.00603
|
|
15 8D+1 -0.00547 0.00000 0.00000 0.00000 0.00436
|
|
16 8D-1 0.00000 -0.00547 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 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000
|
|
20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000
|
|
21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000
|
|
22 4S 0.00000 0.00000 0.03275 0.00265 0.00000
|
|
23 5PX 0.03148 0.00000 0.00000 0.00000 0.01581
|
|
24 5PY 0.00000 0.03148 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000
|
|
26 6PX -0.08087 0.00000 0.00000 0.00000 -0.03675
|
|
27 6PY 0.00000 -0.08087 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000
|
|
29 7PX -0.10727 0.00000 0.00000 0.00000 -0.03306
|
|
30 7PY 0.00000 -0.10727 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000
|
|
33 8D+1 0.03306 0.00000 0.00000 0.00000 -0.00258
|
|
34 8D-1 0.00000 0.03306 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00436
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 S 1S 0.00000 0.00000 0.00000 1.08440
|
|
20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802
|
|
21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406
|
|
22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.01581 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY -0.03675 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY -0.03306 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.00258 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.26221
|
|
22 4S 0.27729 0.32537
|
|
23 5PX 0.00000 0.00000 1.05886
|
|
24 5PY 0.00000 0.00000 0.00000 1.05886
|
|
25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357
|
|
26 6PX 0.00000 0.00000 -0.14377 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.14377 0.00000
|
|
28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236
|
|
29 7PX 0.00000 0.00000 -0.14457 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.14457 0.00000
|
|
31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499
|
|
32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449
|
|
33 8D+1 0.00000 0.00000 -0.00420 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 -0.00420 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.36140
|
|
27 6PY 0.00000 0.36140
|
|
28 6PZ 0.00000 0.00000 0.21398
|
|
29 7PX 0.33896 0.00000 0.00000 0.32126
|
|
30 7PY 0.00000 0.33896 0.00000 0.00000 0.32126
|
|
31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000
|
|
33 8D+1 0.00972 0.00000 0.00000 0.00547 0.00000
|
|
34 8D-1 0.00000 0.00972 0.00000 0.00000 0.00547
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.07475
|
|
32 8D 0 0.01916 0.00603
|
|
33 8D+1 0.00000 0.00000 0.00436
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00436
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08440
|
|
2 2S -0.31237 1.15802
|
|
3 3S 0.03167 -0.11406 0.26221
|
|
4 4S 0.04597 -0.17441 0.27729 0.32537
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.02281
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05766
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05668
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000
|
|
14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00986
|
|
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 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000
|
|
20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000
|
|
21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000
|
|
22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.02966
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.06797
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05641
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000
|
|
32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01015
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.02281
|
|
7 5PZ 0.00000 1.03357
|
|
8 6PX 0.00000 0.00000 0.15574
|
|
9 6PY -0.05766 0.00000 0.00000 0.15574
|
|
10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398
|
|
11 7PX 0.00000 0.00000 0.12904 0.00000 0.00000
|
|
12 7PY -0.05668 0.00000 0.00000 0.12904 0.00000
|
|
13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498
|
|
14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431
|
|
15 8D+1 0.00000 0.00000 -0.02324 0.00000 0.00000
|
|
16 8D-1 0.00986 0.00000 0.00000 -0.02324 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 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607
|
|
20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772
|
|
21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377
|
|
22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517
|
|
23 5PX 0.00000 0.00000 -0.06797 0.00000 0.00000
|
|
24 5PY 0.02966 0.00000 0.00000 -0.06797 0.00000
|
|
25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240
|
|
26 6PX 0.00000 0.00000 0.15563 0.00000 0.00000
|
|
27 6PY -0.06797 0.00000 0.00000 0.15563 0.00000
|
|
28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939
|
|
29 7PX 0.00000 0.00000 0.12904 0.00000 0.00000
|
|
30 7PY -0.05641 0.00000 0.00000 0.12904 0.00000
|
|
31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269
|
|
32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095
|
|
33 8D+1 0.00000 0.00000 0.02323 0.00000 0.00000
|
|
34 8D-1 -0.01015 0.00000 0.00000 0.02323 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.10700
|
|
12 7PY 0.00000 0.10700
|
|
13 7PZ 0.00000 0.00000 0.07475
|
|
14 8D 0 0.00000 0.00000 -0.01916 0.00603
|
|
15 8D+1 -0.01926 0.00000 0.00000 0.00000 0.00347
|
|
16 8D-1 0.00000 -0.01926 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 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000
|
|
20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000
|
|
21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000
|
|
22 4S 0.00000 0.00000 0.03275 0.00265 0.00000
|
|
23 5PX -0.05641 0.00000 0.00000 0.00000 0.01015
|
|
24 5PY 0.00000 -0.05641 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000
|
|
26 6PX 0.12904 0.00000 0.00000 0.00000 -0.02323
|
|
27 6PY 0.00000 0.12904 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000
|
|
29 7PX 0.10700 0.00000 0.00000 0.00000 -0.01926
|
|
30 7PY 0.00000 0.10700 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000
|
|
33 8D+1 0.01926 0.00000 0.00000 0.00000 -0.00347
|
|
34 8D-1 0.00000 0.01926 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00347
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 S 1S 0.00000 0.00000 0.00000 1.08440
|
|
20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802
|
|
21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406
|
|
22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.01015 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY -0.02323 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY -0.01926 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.00347 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.26221
|
|
22 4S 0.27729 0.32537
|
|
23 5PX 0.00000 0.00000 1.02281
|
|
24 5PY 0.00000 0.00000 0.00000 1.02281
|
|
25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357
|
|
26 6PX 0.00000 0.00000 -0.05766 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.05766 0.00000
|
|
28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236
|
|
29 7PX 0.00000 0.00000 -0.05668 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.05668 0.00000
|
|
31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499
|
|
32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449
|
|
33 8D+1 0.00000 0.00000 -0.00986 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 -0.00986 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.15574
|
|
27 6PY 0.00000 0.15574
|
|
28 6PZ 0.00000 0.00000 0.21398
|
|
29 7PX 0.12904 0.00000 0.00000 0.10700
|
|
30 7PY 0.00000 0.12904 0.00000 0.00000 0.10700
|
|
31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000
|
|
33 8D+1 0.02324 0.00000 0.00000 0.01926 0.00000
|
|
34 8D-1 0.00000 0.02324 0.00000 0.00000 0.01926
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.07475
|
|
32 8D 0 0.01916 0.00603
|
|
33 8D+1 0.00000 0.00000 0.00347
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00347
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16879
|
|
2 2S -0.16977 2.31604
|
|
3 3S -0.00290 -0.03911 0.52443
|
|
4 4S 0.00399 -0.10360 0.46971 0.65074
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.08167
|
|
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 -0.06678
|
|
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 -0.01797
|
|
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 2 S 1S 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
20 2S 0.00000 0.00000 0.00003 0.00160 0.00000
|
|
21 3S 0.00000 0.00003 -0.00211 -0.01445 0.00000
|
|
22 4S -0.00006 0.00160 -0.01445 -0.02478 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00030 0.00032 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00001 -0.00043 0.01183 -0.01028 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00001 0.00050 0.00706 -0.03546 0.00000
|
|
32 8D 0 0.00001 -0.00045 0.00523 0.00080 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.08167
|
|
7 5PZ 0.00000 2.06714
|
|
8 6PX 0.00000 0.00000 0.51714
|
|
9 6PY -0.06678 0.00000 0.00000 0.51714
|
|
10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796
|
|
11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000
|
|
12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000
|
|
13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618
|
|
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 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183
|
|
22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028
|
|
23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242
|
|
26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000
|
|
27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000
|
|
28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039
|
|
29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000
|
|
30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000
|
|
31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258
|
|
32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613
|
|
33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000
|
|
34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.42826
|
|
12 7PY 0.00000 0.42826
|
|
13 7PZ 0.00000 0.00000 0.14950
|
|
14 8D 0 0.00000 0.00000 0.00000 0.01206
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782
|
|
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 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000
|
|
21 3S 0.00000 0.00000 0.00706 0.00523 0.00000
|
|
22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000
|
|
23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018
|
|
24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000
|
|
26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631
|
|
27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000
|
|
29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923
|
|
30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000
|
|
33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139
|
|
34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00782
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 S 1S 0.00000 0.00000 0.00000 2.16879
|
|
20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604
|
|
21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911
|
|
22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.52443
|
|
22 4S 0.46971 0.65074
|
|
23 5PX 0.00000 0.00000 2.08167
|
|
24 5PY 0.00000 0.00000 0.00000 2.08167
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714
|
|
26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461
|
|
29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.51714
|
|
27 6PY 0.00000 0.51714
|
|
28 6PZ 0.00000 0.00000 0.42796
|
|
29 7PX 0.29241 0.00000 0.00000 0.42826
|
|
30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826
|
|
31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.14950
|
|
32 8D 0 0.00000 0.01206
|
|
33 8D+1 0.00000 0.00000 0.00782
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00782
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 2.00008 1.00004 1.00004 0.00000
|
|
2 2S 2.00481 1.00241 1.00241 0.00000
|
|
3 3S 0.95943 0.47971 0.47971 0.00000
|
|
4 4S 0.93853 0.46927 0.46927 0.00000
|
|
5 5PX 1.99627 0.99870 0.99757 0.00114
|
|
6 5PY 1.99627 0.99870 0.99757 0.00114
|
|
7 5PZ 1.99561 0.99781 0.99781 0.00000
|
|
8 6PX 0.76048 0.51525 0.24523 0.27002
|
|
9 6PY 0.76048 0.51525 0.24523 0.27002
|
|
10 6PZ 0.68734 0.34367 0.34367 0.00000
|
|
11 7PX 0.71867 0.47151 0.24716 0.22435
|
|
12 7PY 0.71867 0.47151 0.24716 0.22435
|
|
13 7PZ 0.37553 0.18777 0.18777 0.00000
|
|
14 8D 0 0.03866 0.01933 0.01933 0.00000
|
|
15 8D+1 0.02458 0.01454 0.01004 0.00450
|
|
16 8D-1 0.02458 0.01454 0.01004 0.00450
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 S 1S 2.00008 1.00004 1.00004 0.00000
|
|
20 2S 2.00481 1.00241 1.00241 0.00000
|
|
21 3S 0.95943 0.47971 0.47971 0.00000
|
|
22 4S 0.93853 0.46927 0.46927 0.00000
|
|
23 5PX 1.99627 0.99870 0.99757 0.00114
|
|
24 5PY 1.99627 0.99870 0.99757 0.00114
|
|
25 5PZ 1.99561 0.99781 0.99781 0.00000
|
|
26 6PX 0.76048 0.51525 0.24523 0.27002
|
|
27 6PY 0.76048 0.51525 0.24523 0.27002
|
|
28 6PZ 0.68734 0.34367 0.34367 0.00000
|
|
29 7PX 0.71867 0.47151 0.24716 0.22435
|
|
30 7PY 0.71867 0.47151 0.24716 0.22435
|
|
31 7PZ 0.37553 0.18777 0.18777 0.00000
|
|
32 8D 0 0.03866 0.01933 0.01933 0.00000
|
|
33 8D+1 0.02458 0.01454 0.01004 0.00450
|
|
34 8D-1 0.02458 0.01454 0.01004 0.00450
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 S 15.717218 0.282782
|
|
2 S 0.282782 15.717218
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 S 1.292785 -0.292785
|
|
2 S -0.292785 1.292785
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.000000 1.000000
|
|
2 S 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 1.000000
|
|
2 S 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 161.4108
|
|
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= -26.1257 YY= -26.1257 ZZ= -24.3545
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.5904 YY= -0.5904 ZZ= 1.1807
|
|
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= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02
|
|
Symmetry AG KE= 3.237137043854D+02
|
|
Symmetry B1G KE= 7.086717772671D-35
|
|
Symmetry B2G KE= 3.718507251581D+01
|
|
Symmetry B3G KE= 3.718507251581D+01
|
|
Symmetry AU KE= 2.036769073977D-34
|
|
Symmetry B1U KE= 3.201680987947D+02
|
|
Symmetry B2U KE= 3.840390628764D+01
|
|
Symmetry B3U KE= 3.840390628764D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -92.019494 121.178267
|
|
2 (SGU)--O -92.019492 121.179156
|
|
3 (SGG)--O -9.020631 18.716218
|
|
4 (SGU)--O -9.020376 18.714863
|
|
5 (SGG)--O -6.705341 17.573543
|
|
6 (SGU)--O -6.705341 17.591748
|
|
7 (PIU)--O -6.705274 17.592992
|
|
8 (PIU)--O -6.705274 17.592992
|
|
9 (PIG)--O -6.698986 17.593822
|
|
10 (PIG)--O -6.698132 17.593822
|
|
11 (SGG)--O -1.112559 2.299728
|
|
12 (SGU)--O -0.861697 2.598283
|
|
13 (SGG)--O -0.535267 2.089097
|
|
14 (PIU)--O -0.529888 1.608961
|
|
15 (PIU)--O -0.529888 1.608961
|
|
16 (PIG)--O -0.369411 1.997428
|
|
17 (PIG)--O -0.369411 1.997428
|
|
18 (SGU)--V 0.140013 1.891049
|
|
19 (SGG)--V 0.467376 1.444537
|
|
20 (PIU)--V 0.584232 1.538822
|
|
21 (PIU)--V 0.584232 1.538822
|
|
22 (SGG)--V 0.621002 2.849659
|
|
23 (SGU)--V 0.630042 2.985076
|
|
24 (PIU)--V 0.653150 2.872569
|
|
25 (PIU)--V 0.653150 2.872569
|
|
26 (PIG)--V 0.686668 2.771834
|
|
27 (PIG)--V 0.686668 2.771834
|
|
28 (DLTG)--V 0.704834 1.613587
|
|
29 (DLTG)--V 0.704834 1.613587
|
|
30 (DLTU)--V 0.816537 1.745183
|
|
31 (DLTU)--V 0.816537 1.745183
|
|
32 (SGU)--V 0.880425 3.219548
|
|
33 (SGG)--V 1.056465 2.998136
|
|
34 (PIG)--V 1.091822 2.047460
|
|
35 (PIG)--V 1.091822 2.047460
|
|
36 (SGU)--V 1.497536 3.040074
|
|
Total kinetic energy from orbitals= 7.990546172371D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.028050 1.028050 -2.056101
|
|
2 Atom 1.028050 1.028050 -2.056101
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000
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1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000
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Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000
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Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000
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2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000
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Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0
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\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver
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sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3=
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-795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\
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CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1)
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]\\@
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THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED
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IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION.
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ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE
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DETERMINED TO MAKE THEM OTHERWISE.
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-- F. SCOTT FITZGERALD
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Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds.
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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019.
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