2048 lines
123 KiB
Plaintext
2048 lines
123 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CO.inp
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Output=CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102125.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102126.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=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 Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.7
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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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O
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C 1 RCO
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Variables:
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RCO 1.13091
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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= 16 12
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AtmWgt= 15.9949146 12.0000000
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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= 8.0000000 6.0000000
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Leave Link 101 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.1
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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 8 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.130911
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---------------------------------------------------------------------
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Stoichiometry CO
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Framework group C*V[C*(CO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 8 0 0.000000 0.000000 0.484676
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2 6 0 0.000000 0.000000 -0.646235
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344
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Leave Link 202 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.3
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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: 4 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096
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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 O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096
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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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096
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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 O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096
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0.3320000000D+00 0.1000000000D+01
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Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.221207329462
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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 C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.221207329462
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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 C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.221207329462
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.221207329462
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0.4690000000D-01 0.1000000000D+01
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Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.221207329462
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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 C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.221207329462
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.221207329462
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0.4041000000D-01 0.1000000000D+01
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Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.221207329462
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.221207329462
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0.1510000000D+00 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 22 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 22.4602086532 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.0
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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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NBasis= 46 RedAO= T EigKep= 4.99D-03 NBF= 22 4 10 10
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
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Leave Link 302 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 3.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.5
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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= -112.716095399892
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 4.2
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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=1457095.
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IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591
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LenX= 13421430591 LenY= 13421427650
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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= 1081 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= -112.728346196535
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DIIS: error= 2.79D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -112.728346196535 IErMin= 1 ErrMin= 2.79D-02
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ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-02 BMatP= 5.63D-02
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IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-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= 0.637 Goal= None Shift= 0.000
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GapD= 0.637 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.57D-03 MaxDP=5.69D-02 OVMax= 5.36D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -112.749097712335 Delta-E= -0.020751515799 Rises=F Damp=F
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DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -112.749097712335 IErMin= 2 ErrMin= 1.31D-02
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ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-03 BMatP= 5.63D-02
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IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
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Coeff-Com: 0.173D+00 0.827D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.150D+00 0.850D+00
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Gap= 0.629 Goal= None Shift= 0.000
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RMSDP=1.53D-03 MaxDP=2.43D-02 DE=-2.08D-02 OVMax= 3.45D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -112.752692191917 Delta-E= -0.003594479583 Rises=F Damp=F
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DIIS: error= 7.69D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -112.752692191917 IErMin= 3 ErrMin= 7.69D-03
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ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 7.15D-03
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IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02
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Coeff-Com: -0.350D-01 0.353D+00 0.682D+00
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Coeff-En: 0.000D+00 0.172D+00 0.828D+00
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Coeff: -0.323D-01 0.339D+00 0.693D+00
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Gap= 0.636 Goal= None Shift= 0.000
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RMSDP=5.90D-04 MaxDP=1.01D-02 DE=-3.59D-03 OVMax= 1.21D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -112.754420367302 Delta-E= -0.001728175385 Rises=F Damp=F
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DIIS: error= 5.28D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -112.754420367302 IErMin= 4 ErrMin= 5.28D-04
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ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.49D-03
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IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
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Coeff-Com: -0.385D-02-0.158D-01 0.220D-01 0.998D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.383D-02-0.157D-01 0.219D-01 0.998D+00
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Gap= 0.633 Goal= None Shift= 0.000
|
|
RMSDP=8.69D-05 MaxDP=1.01D-03 DE=-1.73D-03 OVMax= 1.93D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -112.754443599559 Delta-E= -0.000023232256 Rises=F Damp=F
|
|
DIIS: error= 1.65D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -112.754443599559 IErMin= 5 ErrMin= 1.65D-04
|
|
ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.33D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
|
|
Coeff-Com: 0.267D-02-0.209D-01-0.631D-01-0.104D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.266D-02-0.208D-01-0.630D-01-0.104D+00 0.119D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-05 MaxDP=6.49D-04 DE=-2.32D-05 OVMax= 9.46D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -112.754446176810 Delta-E= -0.000002577251 Rises=F Damp=F
|
|
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -112.754446176810 IErMin= 6 ErrMin= 3.17D-05
|
|
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.64D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01
|
|
Coeff: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=7.11D-06 MaxDP=1.16D-04 DE=-2.58D-06 OVMax= 1.23D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -112.754446252698 Delta-E= -0.000000075888 Rises=F Damp=F
|
|
DIIS: error= 7.70D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -112.754446252698 IErMin= 7 ErrMin= 7.70D-06
|
|
ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.58D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00
|
|
Coeff-Com: 0.137D+01
|
|
Coeff: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00
|
|
Coeff: 0.137D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-06 MaxDP=3.04D-05 DE=-7.59D-08 OVMax= 2.59D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -112.754446256597 Delta-E= -0.000000003899 Rises=F Damp=F
|
|
DIIS: error= 9.68D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -112.754446256597 IErMin= 8 ErrMin= 9.68D-07
|
|
ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.72D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01
|
|
Coeff-Com: -0.341D+00 0.128D+01
|
|
Coeff: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01
|
|
Coeff: -0.341D+00 0.128D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=2.17D-07 MaxDP=4.02D-06 DE=-3.90D-09 OVMax= 3.48D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -112.754446256658 Delta-E= -0.000000000062 Rises=F Damp=F
|
|
DIIS: error= 7.64D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -112.754446256658 IErMin= 9 ErrMin= 7.64D-08
|
|
ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 3.85D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02
|
|
Coeff-Com: 0.370D-01-0.199D+00 0.117D+01
|
|
Coeff: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02
|
|
Coeff: 0.370D-01-0.199D+00 0.117D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=1.84D-08 MaxDP=2.62D-07 DE=-6.15D-11 OVMax= 3.03D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -112.754446256658 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 9.96D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -112.754446256658 IErMin=10 ErrMin= 9.96D-09
|
|
ErrMax= 9.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-15 BMatP= 1.51D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03
|
|
Coeff-Com: -0.808D-02 0.481D-01-0.353D+00 0.131D+01
|
|
Coeff: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03
|
|
Coeff: -0.808D-02 0.481D-01-0.353D+00 0.131D+01
|
|
Gap= 0.634 Goal= None Shift= 0.000
|
|
RMSDP=2.41D-09 MaxDP=4.03D-08 DE=-1.14D-13 OVMax= 4.27D-08
|
|
|
|
SCF Done: E(ROHF) = -112.754446257 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.24D-08 -V/T= 2.0017
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.125577582418D+02 PE=-3.105383598394D+02 EE= 6.276594668771D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 8.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.33D-04
|
|
Largest core mixing into a valence orbital is 3.62D-05
|
|
Largest valence mixing into a core orbital is 1.33D-04
|
|
Largest core mixing into a valence orbital is 3.62D-05
|
|
Range of M.O.s used for correlation: 3 46
|
|
NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
|
|
Singles contribution to E2= -0.4447978867D-16
|
|
Leave Link 801 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 3.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421563317
|
|
LASXX= 50118 LTotXX= 50118 LenRXX= 50118
|
|
LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500
|
|
NonZer= 297660 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1117050
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421563317
|
|
LASXX= 50118 LTotXX= 50118 LenRXX= 280500
|
|
LTotAB= 43378 MaxLAS= 280500 LenRXY= 43378
|
|
NonZer= 297660 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1110310
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.1285642007D-01 E2= -0.3957816906D-01
|
|
alpha-beta T2 = 0.7258591442D-01 E2= -0.2205931229D+00
|
|
beta-beta T2 = 0.1285642007D-01 E2= -0.3957816906D-01
|
|
ANorm= 0.1047997497D+01
|
|
E2 = -0.2997494610D+00 EUMP2 = -0.11305419571766D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11275444626D+03 E(PMP2)= -0.11305419572D+03
|
|
Leave Link 804 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 7.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=1409935.
|
|
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= 1081 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.40251819D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.8664722D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2946024612
|
|
E3= 0.12117412D-02 EROMP3= -0.11305298398D+03
|
|
E4(SDQ)= -0.10285359D-01 ROMP4(SDQ)= -0.11306326934D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29451254 E(Corr)= -113.04895879
|
|
NORM(A)= 0.10459431D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.5711321D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2943174101
|
|
DE(Corr)= -0.29249965 E(CORR)= -113.04694591 Delta= 2.01D-03
|
|
NORM(A)= 0.10458304D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.9662289D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2996387280
|
|
DE(Corr)= -0.29468104 E(CORR)= -113.04912729 Delta=-2.18D-03
|
|
NORM(A)= 0.10489439D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9374214D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3113930968
|
|
DE(Corr)= -0.29868771 E(CORR)= -113.05313396 Delta=-4.01D-03
|
|
NORM(A)= 0.10656666D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5937971D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3061691544
|
|
DE(Corr)= -0.31292798 E(CORR)= -113.06737424 Delta=-1.42D-02
|
|
NORM(A)= 0.10564468D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9769307D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3066559180
|
|
DE(Corr)= -0.30585003 E(CORR)= -113.06029629 Delta= 7.08D-03
|
|
NORM(A)= 0.10574103D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0130338D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3066594221
|
|
DE(Corr)= -0.30666612 E(CORR)= -113.06111237 Delta=-8.16D-04
|
|
NORM(A)= 0.10574227D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.9430469D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3066613032
|
|
DE(Corr)= -0.30666348 E(CORR)= -113.06110974 Delta= 2.64D-06
|
|
NORM(A)= 0.10574225D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.8812591D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3066605110
|
|
DE(Corr)= -0.30665991 E(CORR)= -113.06110616 Delta= 3.57D-06
|
|
NORM(A)= 0.10574233D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.7087048D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3066604428
|
|
DE(Corr)= -0.30666059 E(CORR)= -113.06110684 Delta=-6.81D-07
|
|
NORM(A)= 0.10574232D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.2697800D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3066604360
|
|
DE(Corr)= -0.30666038 E(CORR)= -113.06110663 Delta= 2.11D-07
|
|
NORM(A)= 0.10574234D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.1168260D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3066604570
|
|
DE(Corr)= -0.30666045 E(CORR)= -113.06110671 Delta=-7.61D-08
|
|
NORM(A)= 0.10574234D+01
|
|
CI/CC converged in 12 iterations to DelEn=-7.61D-08 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.62D-02
|
|
Time for triples= 1636.41 seconds.
|
|
T4(CCSD)= -0.13891262D-01
|
|
T5(CCSD)= 0.15164444D-02
|
|
CCSD(T)= -0.11307348153D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1870.3
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987
|
|
Alpha occ. eigenvalues -- -0.63987 -0.55499
|
|
Alpha virt. eigenvalues -- 0.07882 0.07882 0.08138 0.10561 0.17020
|
|
Alpha virt. eigenvalues -- 0.17020 0.22522 0.24791 0.24791 0.33498
|
|
Alpha virt. eigenvalues -- 0.43383 0.43383 0.52235 0.60259 0.60259
|
|
Alpha virt. eigenvalues -- 0.69746 0.74638 0.74638 0.93987 1.05430
|
|
Alpha virt. eigenvalues -- 1.05430 1.05747 1.20676 1.20676 1.42670
|
|
Alpha virt. eigenvalues -- 1.65261 1.65261 1.67096 1.67096 1.96627
|
|
Alpha virt. eigenvalues -- 1.96627 2.13779 2.23085 2.98784 3.55008
|
|
Alpha virt. eigenvalues -- 3.55008 3.67068 3.67068 4.03526
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987
|
|
1 1 O 1S 0.99725 -0.00061 -0.19958 -0.10511 0.00000
|
|
2 2S 0.01670 0.00117 0.41965 0.23709 0.00000
|
|
3 3S -0.00937 -0.00415 0.36121 0.41794 0.00000
|
|
4 4S -0.00248 -0.00066 -0.04055 0.11820 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.54827
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00180 -0.00063 -0.16105 0.49657 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.36688
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00278 0.00516 -0.00905 0.21607 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03770
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00024 -0.00013 0.02254 -0.00954 0.00000
|
|
14 8D 0 0.00046 0.00046 0.02238 -0.02213 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02743
|
|
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 -0.00061 -0.00269 -0.01679 0.00422 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02290
|
|
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 C 1S 0.00017 0.99793 -0.10673 0.12158 0.00000
|
|
25 2S 0.00037 0.01951 0.22796 -0.29645 0.00000
|
|
26 3S 0.00562 -0.00188 0.10052 -0.24671 0.00000
|
|
27 4S 0.00122 0.00057 0.01282 -0.03232 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.29123
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00022 0.00483 0.21893 -0.13488 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.09725
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00390 -0.00011 0.00206 -0.01090 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00526
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00019 -0.00013 0.00139 -0.00629 0.00000
|
|
37 8D 0 -0.00062 0.00163 0.04545 -0.02440 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.05613
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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 0.00146 -0.00090 -0.01675 -0.00021 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01039
|
|
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
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.63987 -0.55499 0.07882 0.07882 0.08138
|
|
1 1 O 1S 0.00000 -0.01442 0.00000 0.00000 -0.02751
|
|
2 2S 0.00000 0.03780 0.00000 0.00000 0.03504
|
|
3 3S 0.00000 -0.02131 0.00000 0.00000 0.46043
|
|
4 4S 0.00000 -0.08958 0.00000 0.00000 3.42376
|
|
5 5PX 0.00000 0.00000 0.00000 -0.19065 0.00000
|
|
6 5PY 0.54827 0.00000 -0.19065 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.25445 0.00000 0.00000 0.05413
|
|
8 6PX 0.00000 0.00000 0.00000 -0.17457 0.00000
|
|
9 6PY 0.36688 0.00000 -0.17457 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.09934 0.00000 0.00000 -0.22633
|
|
11 7PX 0.00000 0.00000 0.00000 -0.59101 0.00000
|
|
12 7PY 0.03770 0.00000 -0.59101 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00874 0.00000 0.00000 -0.73899
|
|
14 8D 0 0.00000 0.01540 0.00000 0.00000 0.00182
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.00376 0.00000
|
|
16 8D-1 -0.02743 0.00000 -0.00376 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 -0.01761 0.00000 0.00000 0.04207
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00231 0.00000
|
|
21 9D-1 -0.02290 0.00000 0.00231 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 C 1S 0.00000 0.13416 0.00000 0.00000 -0.01558
|
|
25 2S 0.00000 -0.28819 0.00000 0.00000 0.07219
|
|
26 3S 0.00000 -0.45450 0.00000 0.00000 -0.87882
|
|
27 4S 0.00000 -0.02189 0.00000 0.00000 -3.27102
|
|
28 5PX 0.00000 0.00000 0.00000 0.16496 0.00000
|
|
29 5PY 0.29123 0.00000 0.16496 0.00000 0.00000
|
|
30 5PZ 0.00000 0.46451 0.00000 0.00000 -0.09525
|
|
31 6PX 0.00000 0.00000 0.00000 0.16427 0.00000
|
|
32 6PY 0.09725 0.00000 0.16427 0.00000 0.00000
|
|
33 6PZ 0.00000 0.19252 0.00000 0.00000 -0.77192
|
|
34 7PX 0.00000 0.00000 0.00000 1.29885 0.00000
|
|
35 7PY -0.00526 0.00000 1.29885 0.00000 0.00000
|
|
36 7PZ 0.00000 0.01226 0.00000 0.00000 -1.21318
|
|
37 8D 0 0.00000 0.03866 0.00000 0.00000 -0.02025
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.02647 0.00000
|
|
39 8D-1 0.05613 0.00000 -0.02647 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 -0.00461 0.00000 0.00000 -0.16289
|
|
43 9D+1 0.00000 0.00000 0.00000 0.05197 0.00000
|
|
44 9D-1 -0.01039 0.00000 0.05197 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
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.10561 0.17020 0.17020 0.22522 0.24791
|
|
1 1 O 1S 0.00768 0.00000 0.00000 0.00858 0.00000
|
|
2 2S -0.04487 0.00000 0.00000 -0.02614 0.00000
|
|
3 3S 0.13523 0.00000 0.00000 0.06552 0.00000
|
|
4 4S 0.31583 0.00000 0.00000 -0.35157 0.00000
|
|
5 5PX 0.00000 -0.22460 0.00000 0.00000 -0.23570
|
|
6 5PY 0.00000 0.00000 -0.22460 0.00000 0.00000
|
|
7 5PZ 0.02288 0.00000 0.00000 -0.06318 0.00000
|
|
8 6PX 0.00000 -0.30426 0.00000 0.00000 -0.23543
|
|
9 6PY 0.00000 0.00000 -0.30426 0.00000 0.00000
|
|
10 6PZ -0.07294 0.00000 0.00000 -0.06597 0.00000
|
|
11 7PX 0.00000 -0.42887 0.00000 0.00000 2.16188
|
|
12 7PY 0.00000 0.00000 -0.42887 0.00000 0.00000
|
|
13 7PZ -0.57788 0.00000 0.00000 2.05109 0.00000
|
|
14 8D 0 0.00059 0.00000 0.00000 0.02605 0.00000
|
|
15 8D+1 0.00000 -0.01926 0.00000 0.00000 0.02276
|
|
16 8D-1 0.00000 0.00000 -0.01926 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 0.02481 0.00000 0.00000 -0.08972 0.00000
|
|
20 9D+1 0.00000 0.02709 0.00000 0.00000 -0.11402
|
|
21 9D-1 0.00000 0.00000 0.02709 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 C 1S -0.04141 0.00000 0.00000 -0.04236 0.00000
|
|
25 2S 0.06485 0.00000 0.00000 0.04494 0.00000
|
|
26 3S 0.00570 0.00000 0.00000 1.28557 0.00000
|
|
27 4S -0.95261 0.00000 0.00000 -0.12102 0.00000
|
|
28 5PX 0.00000 0.44933 0.00000 0.00000 0.11018
|
|
29 5PY 0.00000 0.00000 0.44933 0.00000 0.00000
|
|
30 5PZ -0.08486 0.00000 0.00000 0.01258 0.00000
|
|
31 6PX 0.00000 0.88392 0.00000 0.00000 -0.22290
|
|
32 6PY 0.00000 0.00000 0.88392 0.00000 0.00000
|
|
33 6PZ -0.41003 0.00000 0.00000 -0.22448 0.00000
|
|
34 7PX 0.00000 -0.47096 0.00000 0.00000 -1.37373
|
|
35 7PY 0.00000 0.00000 -0.47096 0.00000 0.00000
|
|
36 7PZ 1.20672 0.00000 0.00000 -0.85003 0.00000
|
|
37 8D 0 -0.03859 0.00000 0.00000 0.01645 0.00000
|
|
38 8D+1 0.00000 0.01456 0.00000 0.00000 -0.01746
|
|
39 8D-1 0.00000 0.00000 0.01456 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 0.02355 0.00000 0.00000 -0.18702 0.00000
|
|
43 9D+1 0.00000 -0.03778 0.00000 0.00000 -0.34029
|
|
44 9D-1 0.00000 0.00000 -0.03778 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
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.24791 0.33498 0.43383 0.43383 0.52235
|
|
1 1 O 1S 0.00000 0.05730 0.00000 0.00000 -0.02089
|
|
2 2S 0.00000 -0.20514 0.00000 0.00000 0.03677
|
|
3 3S 0.00000 0.27345 0.00000 0.00000 0.29325
|
|
4 4S 0.00000 6.80536 0.00000 0.00000 3.82713
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.23570 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.01789 0.00000 0.00000 -0.21637
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.23543 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.70722 0.00000 0.00000 -0.87123
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 2.16188 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.82982 0.00000 0.00000 -1.50168
|
|
14 8D 0 0.00000 -0.00119 0.00000 0.00000 0.01096
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.02276 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.02259 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.02259 0.00000
|
|
19 9D 0 0.00000 0.05990 0.00000 0.00000 0.12059
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.11402 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00449 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.00449 0.00000
|
|
24 2 C 1S 0.00000 0.03108 0.00000 0.00000 0.05106
|
|
25 2S 0.00000 0.01502 0.00000 0.00000 -0.17418
|
|
26 3S 0.00000 -2.68798 0.00000 0.00000 -2.76358
|
|
27 4S 0.00000 -3.85289 0.00000 0.00000 -1.77477
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.11018 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.02431 0.00000 0.00000 -0.01803
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.22290 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 -1.33156 0.00000 0.00000 -1.60649
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -1.37373 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 -1.49376 0.00000 0.00000 0.22388
|
|
37 8D 0 0.00000 -0.07098 0.00000 0.00000 -0.04151
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.01746 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 -0.02930 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 -0.02930 0.00000
|
|
42 9D 0 0.00000 -0.64392 0.00000 0.00000 0.81756
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.34029 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 1.01395 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 1.01395 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.60259 0.60259 0.69746 0.74638 0.74638
|
|
1 1 O 1S 0.00000 0.00000 0.08936 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.07472 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -3.52450 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.13811 0.00000 0.00000
|
|
5 5PX -0.17828 0.00000 0.00000 -0.00635 0.00000
|
|
6 5PY 0.00000 -0.17828 0.00000 0.00000 -0.00635
|
|
7 5PZ 0.00000 0.00000 0.03698 0.00000 0.00000
|
|
8 6PX -0.90719 0.00000 0.00000 -0.62689 0.00000
|
|
9 6PY 0.00000 -0.90719 0.00000 0.00000 -0.62689
|
|
10 6PZ 0.00000 0.00000 0.70926 0.00000 0.00000
|
|
11 7PX -0.98520 0.00000 0.00000 -0.87949 0.00000
|
|
12 7PY 0.00000 -0.98520 0.00000 0.00000 -0.87949
|
|
13 7PZ 0.00000 0.00000 -0.10641 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.03984 0.00000 0.00000
|
|
15 8D+1 -0.02586 0.00000 0.00000 -0.00233 0.00000
|
|
16 8D-1 0.00000 -0.02586 0.00000 0.00000 -0.00233
|
|
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 -0.00281 0.00000 0.00000
|
|
20 9D+1 0.07537 0.00000 0.00000 0.54496 0.00000
|
|
21 9D-1 0.00000 0.07537 0.00000 0.00000 0.54496
|
|
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 C 1S 0.00000 0.00000 -0.07598 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.18551 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 2.81893 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 2.03733 0.00000 0.00000
|
|
28 5PX 0.24437 0.00000 0.00000 -0.82761 0.00000
|
|
29 5PY 0.00000 0.24437 0.00000 0.00000 -0.82761
|
|
30 5PZ 0.00000 0.00000 -0.23449 0.00000 0.00000
|
|
31 6PX 0.67933 0.00000 0.00000 2.04919 0.00000
|
|
32 6PY 0.00000 0.67933 0.00000 0.00000 2.04919
|
|
33 6PZ 0.00000 0.00000 3.75727 0.00000 0.00000
|
|
34 7PX 0.63530 0.00000 0.00000 -0.05231 0.00000
|
|
35 7PY 0.00000 0.63530 0.00000 0.00000 -0.05231
|
|
36 7PZ 0.00000 0.00000 0.39829 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.06808 0.00000 0.00000
|
|
38 8D+1 -0.01015 0.00000 0.00000 0.10476 0.00000
|
|
39 8D-1 0.00000 -0.01015 0.00000 0.00000 0.10476
|
|
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 1.83202 0.00000 0.00000
|
|
43 9D+1 1.64650 0.00000 0.00000 0.69514 0.00000
|
|
44 9D-1 0.00000 1.64650 0.00000 0.00000 0.69514
|
|
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
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.93987 1.05430 1.05430 1.05747 1.20676
|
|
1 1 O 1S -0.05489 0.00000 0.00000 0.06834 0.00000
|
|
2 2S 0.18685 0.00000 0.00000 -0.16957 0.00000
|
|
3 3S 0.50924 0.00000 0.00000 -1.27894 0.00000
|
|
4 4S -0.73688 0.00000 0.00000 -3.46152 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.43606
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.17277 0.00000 0.00000 0.30147 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.42917
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.24130 0.00000 0.00000 0.60896 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.83259
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.03577 0.00000 0.00000 0.87727 0.00000
|
|
14 8D 0 -0.03061 0.00000 0.00000 0.04770 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01413
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01997 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.01997 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.80712 0.00000 0.00000 -0.39650 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.98125
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 1.13665 0.00000 0.00000
|
|
23 9D-2 0.00000 1.13665 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.12167 0.00000 0.00000 -0.01906 0.00000
|
|
25 2S -0.41688 0.00000 0.00000 -0.96213 0.00000
|
|
26 3S 1.06786 0.00000 0.00000 4.20009 0.00000
|
|
27 4S 0.06897 0.00000 0.00000 1.25592 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.57733
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.48726 0.00000 0.00000 0.81268 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.17041
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.17764 0.00000 0.00000 1.08001 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.44793
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.31824 0.00000 0.00000 0.52983 0.00000
|
|
37 8D 0 0.15571 0.00000 0.00000 -0.28998 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.18523
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.07826 0.00000 0.00000
|
|
41 8D-2 0.00000 0.07826 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.53632 0.00000 0.00000 0.72824 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.31213
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 -0.58258 0.00000 0.00000
|
|
46 9D-2 0.00000 -0.58258 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.20676 1.42670 1.65261 1.65261 1.67096
|
|
1 1 O 1S 0.00000 0.05296 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.14002 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.48592 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -5.74522 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.43606 0.00000 0.00000 0.00000 -0.93133
|
|
7 5PZ 0.00000 -0.71017 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.42917 0.00000 0.00000 0.00000 2.09379
|
|
10 6PZ 0.00000 2.70596 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.83259 0.00000 0.00000 0.00000 0.26254
|
|
13 7PZ 0.00000 0.86118 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.04141 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.01413 0.00000 0.00000 0.00000 -0.01573
|
|
17 8D+2 0.00000 0.00000 0.04036 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.04036 0.00000
|
|
19 9D 0 0.00000 -0.02783 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.98125 0.00000 0.00000 0.00000 -0.81768
|
|
22 9D+2 0.00000 0.00000 -0.26071 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.26071 0.00000
|
|
24 2 C 1S 0.00000 0.01883 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 -0.71877 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 6.08000 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 2.40859 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.57733 0.00000 0.00000 0.00000 -0.41536
|
|
30 5PZ 0.00000 0.32044 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.17041 0.00000 0.00000 0.00000 -1.19992
|
|
33 6PZ 0.00000 2.96472 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.44793 0.00000 0.00000 0.00000 -0.06328
|
|
36 7PZ 0.00000 0.63776 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.52495 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.18523 0.00000 0.00000 0.00000 0.16195
|
|
40 8D+2 0.00000 0.00000 1.16485 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 1.16485 0.00000
|
|
42 9D 0 0.00000 0.40441 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.31213 0.00000 0.00000 0.00000 -1.06609
|
|
45 9D+2 0.00000 0.00000 -0.44290 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.44290 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.67096 1.96627 1.96627 2.13779 2.23085
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00801 0.05168
|
|
2 2S 0.00000 0.00000 0.00000 -1.06546 0.00051
|
|
3 3S 0.00000 0.00000 0.00000 4.40010 -2.33938
|
|
4 4S 0.00000 0.00000 0.00000 1.08564 -1.60203
|
|
5 5PX -0.93133 0.00000 0.00048 0.00000 0.00000
|
|
6 5PY 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.38658 0.66721
|
|
8 6PX 2.09379 0.00000 -1.46195 0.00000 0.00000
|
|
9 6PY 0.00000 -1.46195 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.59936 1.70374
|
|
11 7PX 0.26254 0.00000 -0.11693 0.00000 0.00000
|
|
12 7PY 0.00000 -0.11693 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.06913 0.71960
|
|
14 8D 0 0.00000 0.00000 0.00000 0.04612 0.16636
|
|
15 8D+1 -0.01573 0.00000 -0.07866 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.07866 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 -1.37084 -1.02396
|
|
20 9D+1 -0.81768 0.00000 1.33746 0.00000 0.00000
|
|
21 9D-1 0.00000 1.33746 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 C 1S 0.00000 0.00000 0.00000 0.25356 0.10030
|
|
25 2S 0.00000 0.00000 0.00000 2.31452 1.41073
|
|
26 3S 0.00000 0.00000 0.00000 -3.96571 2.47632
|
|
27 4S 0.00000 0.00000 0.00000 -0.59086 0.51581
|
|
28 5PX -0.41536 0.00000 0.57539 0.00000 0.00000
|
|
29 5PY 0.00000 0.57539 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.33691 1.18134
|
|
31 6PX -1.19992 0.00000 1.16323 0.00000 0.00000
|
|
32 6PY 0.00000 1.16323 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -3.23205 0.99343
|
|
34 7PX -0.06328 0.00000 -0.14285 0.00000 0.00000
|
|
35 7PY 0.00000 -0.14285 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.03944 -0.16181
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.57861 1.19786
|
|
38 8D+1 0.16195 0.00000 1.46447 0.00000 0.00000
|
|
39 8D-1 0.00000 1.46447 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 0.00000 -1.30077 -0.37472
|
|
43 9D+1 -1.06609 0.00000 0.14621 0.00000 0.00000
|
|
44 9D-1 0.00000 0.14621 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
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.98784 3.55008 3.55008 3.67068 3.67068
|
|
1 1 O 1S -0.09113 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -2.19086 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 5.20226 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.66633 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.10276 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.10276
|
|
7 5PZ 0.49618 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.26546 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.26546
|
|
10 6PZ -2.89018 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.44951 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.44951
|
|
13 7PZ -0.43003 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.30614 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 1.23406 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.23406
|
|
17 8D+2 0.00000 1.18485 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 1.18485 0.00000 0.00000
|
|
19 9D 0 1.32008 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.72448 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.72448
|
|
22 9D+2 0.00000 -0.67756 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.67756 0.00000 0.00000
|
|
24 2 C 1S -0.24859 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -1.50445 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -3.87563 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -1.14732 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.04820 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.04820
|
|
30 5PZ -0.77603 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.51773 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.51773
|
|
33 6PZ -2.15299 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.17822 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.17822
|
|
36 7PZ -0.22226 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.53830 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.33693 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.33693
|
|
40 8D+2 0.00000 -0.07103 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.07103 0.00000 0.00000
|
|
42 9D 0 -0.68032 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -0.40156 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.40156
|
|
45 9D+2 0.00000 0.20965 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.20965 0.00000 0.00000
|
|
46
|
|
V
|
|
Eigenvalues -- 4.03526
|
|
1 1 O 1S -0.06355
|
|
2 2S -0.70037
|
|
3 3S 3.71233
|
|
4 4S 1.68388
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ -0.23581
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ -1.73777
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -0.05054
|
|
14 8D 0 1.27536
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 -0.19404
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 C 1S -0.01481
|
|
25 2S -0.78885
|
|
26 3S -2.82751
|
|
27 4S -0.77319
|
|
28 5PX 0.00000
|
|
29 5PY 0.00000
|
|
30 5PZ -1.14947
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000
|
|
33 6PZ -1.88139
|
|
34 7PX 0.00000
|
|
35 7PY 0.00000
|
|
36 7PZ -0.18123
|
|
37 8D 0 -0.54322
|
|
38 8D+1 0.00000
|
|
39 8D-1 0.00000
|
|
40 8D+2 0.00000
|
|
41 8D-2 0.00000
|
|
42 9D 0 -0.45533
|
|
43 9D+1 0.00000
|
|
44 9D-1 0.00000
|
|
45 9D+2 0.00000
|
|
46 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04559
|
|
2 2S -0.09256 0.23402
|
|
3 3S -0.12505 0.24970 0.30570
|
|
4 4S -0.00551 0.00758 0.03669 0.02365
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.30060
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01817 0.04050 0.15481 0.08803 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.20115
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01670 0.04373 0.08911 0.03480 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02067
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00338 0.00753 0.00397 -0.00282 0.00000
|
|
14 8D 0 -0.00190 0.00474 -0.00150 -0.00490 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01504
|
|
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 0.00256 -0.00672 -0.00391 0.00276 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01256
|
|
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 C 1S 0.00615 -0.00972 0.00526 0.00602 0.00000
|
|
25 2S -0.00982 0.01451 -0.03550 -0.01848 0.00000
|
|
26 3S 0.01803 -0.03340 -0.05716 0.00746 0.00000
|
|
27 4S 0.00237 -0.00309 -0.00842 -0.00238 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.15967
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.03600 0.07746 0.01278 -0.06643 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05332
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00185 0.00562 -0.00795 -0.01863 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00288
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00040 -0.00044 -0.00239 -0.00190 0.00000
|
|
37 8D 0 -0.00769 0.01474 0.00540 -0.00819 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.03077
|
|
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 0.00488 -0.00723 -0.00605 0.00106 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00570
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.30060
|
|
7 5PZ 0.00000 0.33727
|
|
8 6PX 0.00000 0.00000 0.13460
|
|
9 6PY 0.20115 0.00000 0.00000 0.13460
|
|
10 6PZ 0.00000 0.13402 0.00000 0.00000 0.05667
|
|
11 7PX 0.00000 0.00000 0.01383 0.00000 0.00000
|
|
12 7PY 0.02067 0.00000 0.00000 0.01383 0.00000
|
|
13 7PZ 0.00000 -0.01059 0.00000 0.00000 -0.00313
|
|
14 8D 0 0.00000 -0.01851 0.00000 0.00000 -0.00651
|
|
15 8D+1 0.00000 0.00000 -0.01006 0.00000 0.00000
|
|
16 8D-1 -0.01504 0.00000 0.00000 -0.01006 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 0.00928 0.00000 0.00000 0.00280
|
|
20 9D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
21 9D-1 -0.01256 0.00000 0.00000 -0.00840 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 C 1S 0.00000 0.04280 0.00000 0.00000 0.01906
|
|
25 2S 0.00000 -0.11060 0.00000 0.00000 -0.03739
|
|
26 3S 0.00000 -0.02305 0.00000 0.00000 -0.00906
|
|
27 4S 0.00000 -0.01255 0.00000 0.00000 -0.00492
|
|
28 5PX 0.00000 0.00000 0.10685 0.00000 0.00000
|
|
29 5PY 0.15967 0.00000 0.00000 0.10685 0.00000
|
|
30 5PZ 0.00000 -0.22044 0.00000 0.00000 -0.07725
|
|
31 6PX 0.00000 0.00000 0.03568 0.00000 0.00000
|
|
32 6PY 0.05332 0.00000 0.00000 0.03568 0.00000
|
|
33 6PZ 0.00000 -0.05474 0.00000 0.00000 -0.02149
|
|
34 7PX 0.00000 0.00000 -0.00193 0.00000 0.00000
|
|
35 7PY -0.00288 0.00000 0.00000 -0.00193 0.00000
|
|
36 7PZ 0.00000 -0.00647 0.00000 0.00000 -0.00259
|
|
37 8D 0 0.00000 -0.02927 0.00000 0.00000 -0.00952
|
|
38 8D+1 0.00000 0.00000 0.02059 0.00000 0.00000
|
|
39 8D-1 0.03077 0.00000 0.00000 0.02059 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 0.00376 0.00000 0.00000 0.00056
|
|
43 9D+1 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
44 9D-1 -0.00570 0.00000 0.00000 -0.00381 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
|
|
11 12 13 14 15
|
|
11 7PX 0.00142
|
|
12 7PY 0.00000 0.00142
|
|
13 7PZ 0.00000 0.00000 0.00068
|
|
14 8D 0 0.00000 0.00000 0.00085 0.00123
|
|
15 8D+1 -0.00103 0.00000 0.00000 0.00000 0.00075
|
|
16 8D-1 0.00000 -0.00103 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 -0.00057 -0.00074 0.00000
|
|
20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00063
|
|
21 9D-1 0.00000 -0.00086 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 C 1S 0.00000 0.00000 -0.00252 -0.00255 0.00000
|
|
25 2S 0.00000 0.00000 0.00545 0.00723 0.00000
|
|
26 3S 0.00000 0.00000 0.00065 0.00071 0.00000
|
|
27 4S 0.00000 0.00000 0.00041 0.00067 0.00000
|
|
28 5PX 0.01098 0.00000 0.00000 0.00000 -0.00799
|
|
29 5PY 0.00000 0.01098 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.01028 0.01504 0.00000
|
|
31 6PX 0.00367 0.00000 0.00000 0.00000 -0.00267
|
|
32 6PY 0.00000 0.00367 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00183 0.00325 0.00000
|
|
34 7PX -0.00020 0.00000 0.00000 0.00000 0.00014
|
|
35 7PY 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00020 0.00036 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00159 0.00215 0.00000
|
|
38 8D+1 0.00212 0.00000 0.00000 0.00000 -0.00154
|
|
39 8D-1 0.00000 0.00212 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 -0.00042 -0.00044 0.00000
|
|
43 9D+1 -0.00039 0.00000 0.00000 0.00000 0.00029
|
|
44 9D-1 0.00000 -0.00039 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
|
|
16 17 18 19 20
|
|
16 8D-1 0.00075
|
|
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 0.00062
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
21 9D-1 0.00063 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 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00528 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00667
|
|
29 5PY -0.00799 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00223
|
|
32 6PY -0.00267 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00347 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
35 7PY 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00155 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00129
|
|
39 8D-1 -0.00154 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 0.00000 0.00036 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
44 9D-1 0.00029 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
|
|
21 22 23 24 25
|
|
21 9D-1 0.00052
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 1.04004
|
|
25 2S 0.00000 0.00000 0.00000 -0.07957 0.22329
|
|
26 3S 0.00000 0.00000 0.00000 -0.10357 0.22700
|
|
27 4S 0.00000 0.00000 0.00000 -0.00766 0.01883
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00667 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.02738 -0.04388
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00223 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.02418 -0.05178
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00060 -0.00136
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00648
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00129 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 0.00000 0.00024 -0.00245
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00024 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
|
|
26 27 28 29 30
|
|
26 3S 0.27758
|
|
27 4S 0.01922 0.00169
|
|
28 5PX 0.00000 0.00000 0.08481
|
|
29 5PY 0.00000 0.00000 0.00000 0.08481
|
|
30 5PZ -0.15584 -0.00300 0.00000 0.00000 0.28191
|
|
31 6PX 0.00000 0.00000 0.02832 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.02832 0.00000
|
|
33 6PZ -0.08458 -0.00383 0.00000 0.00000 0.09135
|
|
34 7PX 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.00153 0.00000
|
|
36 7PZ -0.00388 -0.00005 0.00000 0.00000 0.00685
|
|
37 8D 0 -0.00699 0.00053 0.00000 0.00000 0.03121
|
|
38 8D+1 0.00000 0.00000 0.01635 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.01635 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 0.00047 -0.00011 0.00000 0.00000 -0.00578
|
|
43 9D+1 0.00000 0.00000 -0.00303 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00303 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
|
|
31 32 33 34 35
|
|
31 6PX 0.00946
|
|
32 6PY 0.00000 0.00946
|
|
33 6PZ 0.00000 0.00000 0.03720
|
|
34 7PX -0.00051 0.00000 0.00000 0.00003
|
|
35 7PY 0.00000 -0.00051 0.00000 0.00000 0.00003
|
|
36 7PZ 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00780 0.00000 0.00000
|
|
38 8D+1 0.00546 0.00000 0.00000 -0.00030 0.00000
|
|
39 8D-1 0.00000 0.00546 0.00000 0.00000 -0.00030
|
|
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 -0.00091 0.00000 0.00000
|
|
43 9D+1 -0.00101 0.00000 0.00000 0.00005 0.00000
|
|
44 9D-1 0.00000 -0.00101 0.00000 0.00000 0.00005
|
|
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
|
|
36 37 38 39 40
|
|
36 7PZ 0.00019
|
|
37 8D 0 0.00069 0.00416
|
|
38 8D+1 0.00000 0.00000 0.00315
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00315
|
|
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 -0.00008 -0.00094 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00058 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
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00030
|
|
43 9D+1 0.00000 0.00000 0.00011
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00011
|
|
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
|
|
46
|
|
46 9D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04559
|
|
2 2S -0.09256 0.23402
|
|
3 3S -0.12505 0.24970 0.30570
|
|
4 4S -0.00551 0.00758 0.03669 0.02365
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.30060
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01817 0.04050 0.15481 0.08803 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.20115
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01670 0.04373 0.08911 0.03480 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02067
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00338 0.00753 0.00397 -0.00282 0.00000
|
|
14 8D 0 -0.00190 0.00474 -0.00150 -0.00490 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01504
|
|
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 0.00256 -0.00672 -0.00391 0.00276 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01256
|
|
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 C 1S 0.00615 -0.00972 0.00526 0.00602 0.00000
|
|
25 2S -0.00982 0.01451 -0.03550 -0.01848 0.00000
|
|
26 3S 0.01803 -0.03340 -0.05716 0.00746 0.00000
|
|
27 4S 0.00237 -0.00309 -0.00842 -0.00238 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.15967
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.03600 0.07746 0.01278 -0.06643 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05332
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00185 0.00562 -0.00795 -0.01863 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00288
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00040 -0.00044 -0.00239 -0.00190 0.00000
|
|
37 8D 0 -0.00769 0.01474 0.00540 -0.00819 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.03077
|
|
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 0.00488 -0.00723 -0.00605 0.00106 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00570
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.30060
|
|
7 5PZ 0.00000 0.33727
|
|
8 6PX 0.00000 0.00000 0.13460
|
|
9 6PY 0.20115 0.00000 0.00000 0.13460
|
|
10 6PZ 0.00000 0.13402 0.00000 0.00000 0.05667
|
|
11 7PX 0.00000 0.00000 0.01383 0.00000 0.00000
|
|
12 7PY 0.02067 0.00000 0.00000 0.01383 0.00000
|
|
13 7PZ 0.00000 -0.01059 0.00000 0.00000 -0.00313
|
|
14 8D 0 0.00000 -0.01851 0.00000 0.00000 -0.00651
|
|
15 8D+1 0.00000 0.00000 -0.01006 0.00000 0.00000
|
|
16 8D-1 -0.01504 0.00000 0.00000 -0.01006 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 0.00928 0.00000 0.00000 0.00280
|
|
20 9D+1 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
21 9D-1 -0.01256 0.00000 0.00000 -0.00840 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 C 1S 0.00000 0.04280 0.00000 0.00000 0.01906
|
|
25 2S 0.00000 -0.11060 0.00000 0.00000 -0.03739
|
|
26 3S 0.00000 -0.02305 0.00000 0.00000 -0.00906
|
|
27 4S 0.00000 -0.01255 0.00000 0.00000 -0.00492
|
|
28 5PX 0.00000 0.00000 0.10685 0.00000 0.00000
|
|
29 5PY 0.15967 0.00000 0.00000 0.10685 0.00000
|
|
30 5PZ 0.00000 -0.22044 0.00000 0.00000 -0.07725
|
|
31 6PX 0.00000 0.00000 0.03568 0.00000 0.00000
|
|
32 6PY 0.05332 0.00000 0.00000 0.03568 0.00000
|
|
33 6PZ 0.00000 -0.05474 0.00000 0.00000 -0.02149
|
|
34 7PX 0.00000 0.00000 -0.00193 0.00000 0.00000
|
|
35 7PY -0.00288 0.00000 0.00000 -0.00193 0.00000
|
|
36 7PZ 0.00000 -0.00647 0.00000 0.00000 -0.00259
|
|
37 8D 0 0.00000 -0.02927 0.00000 0.00000 -0.00952
|
|
38 8D+1 0.00000 0.00000 0.02059 0.00000 0.00000
|
|
39 8D-1 0.03077 0.00000 0.00000 0.02059 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 0.00376 0.00000 0.00000 0.00056
|
|
43 9D+1 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
44 9D-1 -0.00570 0.00000 0.00000 -0.00381 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
|
|
11 12 13 14 15
|
|
11 7PX 0.00142
|
|
12 7PY 0.00000 0.00142
|
|
13 7PZ 0.00000 0.00000 0.00068
|
|
14 8D 0 0.00000 0.00000 0.00085 0.00123
|
|
15 8D+1 -0.00103 0.00000 0.00000 0.00000 0.00075
|
|
16 8D-1 0.00000 -0.00103 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 -0.00057 -0.00074 0.00000
|
|
20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00063
|
|
21 9D-1 0.00000 -0.00086 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 C 1S 0.00000 0.00000 -0.00252 -0.00255 0.00000
|
|
25 2S 0.00000 0.00000 0.00545 0.00723 0.00000
|
|
26 3S 0.00000 0.00000 0.00065 0.00071 0.00000
|
|
27 4S 0.00000 0.00000 0.00041 0.00067 0.00000
|
|
28 5PX 0.01098 0.00000 0.00000 0.00000 -0.00799
|
|
29 5PY 0.00000 0.01098 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.01028 0.01504 0.00000
|
|
31 6PX 0.00367 0.00000 0.00000 0.00000 -0.00267
|
|
32 6PY 0.00000 0.00367 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00183 0.00325 0.00000
|
|
34 7PX -0.00020 0.00000 0.00000 0.00000 0.00014
|
|
35 7PY 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00020 0.00036 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00159 0.00215 0.00000
|
|
38 8D+1 0.00212 0.00000 0.00000 0.00000 -0.00154
|
|
39 8D-1 0.00000 0.00212 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 -0.00042 -0.00044 0.00000
|
|
43 9D+1 -0.00039 0.00000 0.00000 0.00000 0.00029
|
|
44 9D-1 0.00000 -0.00039 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
|
|
16 17 18 19 20
|
|
16 8D-1 0.00075
|
|
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 0.00062
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
21 9D-1 0.00063 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 C 1S 0.00000 0.00000 0.00000 -0.00274 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00528 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00667
|
|
29 5PY -0.00799 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.01244 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00223
|
|
32 6PY -0.00267 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00347 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
35 7PY 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00155 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00129
|
|
39 8D-1 -0.00154 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 0.00000 0.00036 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
44 9D-1 0.00029 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
|
|
21 22 23 24 25
|
|
21 9D-1 0.00052
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 1.04004
|
|
25 2S 0.00000 0.00000 0.00000 -0.07957 0.22329
|
|
26 3S 0.00000 0.00000 0.00000 -0.10357 0.22700
|
|
27 4S 0.00000 0.00000 0.00000 -0.00766 0.01883
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00667 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.02738 -0.04388
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00223 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.02418 -0.05178
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00060 -0.00136
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00100 0.00648
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00129 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 0.00000 0.00024 -0.00245
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00024 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
|
|
26 27 28 29 30
|
|
26 3S 0.27758
|
|
27 4S 0.01922 0.00169
|
|
28 5PX 0.00000 0.00000 0.08481
|
|
29 5PY 0.00000 0.00000 0.00000 0.08481
|
|
30 5PZ -0.15584 -0.00300 0.00000 0.00000 0.28191
|
|
31 6PX 0.00000 0.00000 0.02832 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.02832 0.00000
|
|
33 6PZ -0.08458 -0.00383 0.00000 0.00000 0.09135
|
|
34 7PX 0.00000 0.00000 -0.00153 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.00153 0.00000
|
|
36 7PZ -0.00388 -0.00005 0.00000 0.00000 0.00685
|
|
37 8D 0 -0.00699 0.00053 0.00000 0.00000 0.03121
|
|
38 8D+1 0.00000 0.00000 0.01635 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.01635 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 0.00047 -0.00011 0.00000 0.00000 -0.00578
|
|
43 9D+1 0.00000 0.00000 -0.00303 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00303 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
|
|
31 32 33 34 35
|
|
31 6PX 0.00946
|
|
32 6PY 0.00000 0.00946
|
|
33 6PZ 0.00000 0.00000 0.03720
|
|
34 7PX -0.00051 0.00000 0.00000 0.00003
|
|
35 7PY 0.00000 -0.00051 0.00000 0.00000 0.00003
|
|
36 7PZ 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00780 0.00000 0.00000
|
|
38 8D+1 0.00546 0.00000 0.00000 -0.00030 0.00000
|
|
39 8D-1 0.00000 0.00546 0.00000 0.00000 -0.00030
|
|
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 -0.00091 0.00000 0.00000
|
|
43 9D+1 -0.00101 0.00000 0.00000 0.00005 0.00000
|
|
44 9D-1 0.00000 -0.00101 0.00000 0.00000 0.00005
|
|
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
|
|
36 37 38 39 40
|
|
36 7PZ 0.00019
|
|
37 8D 0 0.00069 0.00416
|
|
38 8D+1 0.00000 0.00000 0.00315
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00315
|
|
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 -0.00008 -0.00094 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00058 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
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00030
|
|
43 9D+1 0.00000 0.00000 0.00011
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00011
|
|
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
|
|
46
|
|
46 9D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09119
|
|
2 2S -0.04169 0.46805
|
|
3 3S -0.04597 0.39563 0.61140
|
|
4 4S -0.00077 0.00588 0.05354 0.04729
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.60119
|
|
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 0.20166
|
|
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 0.00540
|
|
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 C 1S 0.00000 -0.00028 0.00080 0.00092 0.00000
|
|
25 2S -0.00061 0.00628 -0.02910 -0.01561 0.00000
|
|
26 3S 0.00206 -0.02102 -0.06580 0.01071 0.00000
|
|
27 4S 0.00018 -0.00139 -0.00788 -0.00396 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.03699
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00434 0.05079 0.00953 -0.01758 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.01727
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00035 0.00509 -0.01018 -0.01548 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00002 -0.00015 -0.00160 -0.00176 0.00000
|
|
37 8D 0 -0.00205 0.01329 0.00303 -0.00059 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01841
|
|
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 0.00085 -0.00541 -0.00495 0.00029 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00270
|
|
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
|
|
6 7 8 9 10
|
|
6 5PY 0.60119
|
|
7 5PZ 0.00000 0.67454
|
|
8 6PX 0.00000 0.00000 0.26921
|
|
9 6PY 0.20166 0.00000 0.00000 0.26921
|
|
10 6PZ 0.00000 0.13436 0.00000 0.00000 0.11335
|
|
11 7PX 0.00000 0.00000 0.01579 0.00000 0.00000
|
|
12 7PY 0.00540 0.00000 0.00000 0.01579 0.00000
|
|
13 7PZ 0.00000 -0.00277 0.00000 0.00000 -0.00358
|
|
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 C 1S 0.00000 -0.00265 0.00000 0.00000 -0.00641
|
|
25 2S 0.00000 0.05193 0.00000 0.00000 0.04519
|
|
26 3S 0.00000 0.00651 0.00000 0.00000 0.00890
|
|
27 4S 0.00000 0.00081 0.00000 0.00000 0.00158
|
|
28 5PX 0.00000 0.00000 0.06887 0.00000 0.00000
|
|
29 5PY 0.03699 0.00000 0.00000 0.06887 0.00000
|
|
30 5PZ 0.00000 0.13418 0.00000 0.00000 0.03652
|
|
31 6PX 0.00000 0.00000 0.04092 0.00000 0.00000
|
|
32 6PY 0.01727 0.00000 0.00000 0.04092 0.00000
|
|
33 6PZ 0.00000 0.00394 0.00000 0.00000 -0.00263
|
|
34 7PX 0.00000 0.00000 -0.00120 0.00000 0.00000
|
|
35 7PY -0.00035 0.00000 0.00000 -0.00120 0.00000
|
|
36 7PZ 0.00000 -0.00050 0.00000 0.00000 -0.00109
|
|
37 8D 0 0.00000 0.01449 0.00000 0.00000 -0.00141
|
|
38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000
|
|
39 8D-1 0.01841 0.00000 0.00000 0.01627 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 0.00080 0.00000 0.00000 0.00044
|
|
43 9D+1 0.00000 0.00000 -0.00469 0.00000 0.00000
|
|
44 9D-1 -0.00270 0.00000 0.00000 -0.00469 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
|
|
11 12 13 14 15
|
|
11 7PX 0.00284
|
|
12 7PY 0.00000 0.00284
|
|
13 7PZ 0.00000 0.00000 0.00135
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00246
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00151
|
|
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 -0.00076 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
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 C 1S 0.00000 0.00000 0.00040 -0.00032 0.00000
|
|
25 2S 0.00000 0.00000 -0.00433 0.00283 0.00000
|
|
26 3S 0.00000 0.00000 -0.00072 0.00007 0.00000
|
|
27 4S 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
28 5PX 0.00438 0.00000 0.00000 0.00000 0.00315
|
|
29 5PY 0.00000 0.00438 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00180 0.00656 0.00000
|
|
31 6PX 0.00488 0.00000 0.00000 0.00000 0.00049
|
|
32 6PY 0.00000 0.00488 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00139 -0.00027 0.00000
|
|
34 7PX -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00025 -0.00001 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00022 0.00021 0.00000
|
|
38 8D+1 0.00035 0.00000 0.00000 0.00000 0.00105
|
|
39 8D-1 0.00000 0.00035 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 -0.00026 0.00001 0.00000
|
|
43 9D+1 -0.00027 0.00000 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00000 -0.00027 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
|
|
16 17 18 19 20
|
|
16 8D-1 0.00151
|
|
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 0.00123
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
21 9D-1 0.00065 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 C 1S 0.00000 0.00000 0.00000 -0.00119 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00216 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00662
|
|
29 5PY 0.00315 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00177
|
|
32 6PY 0.00049 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
39 8D-1 0.00105 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 0.00000 0.00001 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
44 9D-1 -0.00001 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
|
|
21 22 23 24 25
|
|
21 9D-1 0.00105
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 2.08009
|
|
25 2S 0.00000 0.00000 0.00000 -0.03281 0.44657
|
|
26 3S 0.00000 0.00000 0.00000 -0.03720 0.36339
|
|
27 4S 0.00000 0.00000 0.00000 -0.00114 0.01600
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00662 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00177 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00080 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 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00001 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
|
|
26 27 28 29 30
|
|
26 3S 0.55515
|
|
27 4S 0.02948 0.00338
|
|
28 5PX 0.00000 0.00000 0.16963
|
|
29 5PY 0.00000 0.00000 0.00000 0.16963
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.56383
|
|
31 6PX 0.00000 0.00000 0.03006 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.03006 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.09697
|
|
34 7PX 0.00000 0.00000 -0.00047 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
37 8D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.01891
|
|
32 6PY 0.00000 0.01891
|
|
33 6PZ 0.00000 0.00000 0.07441
|
|
34 7PX -0.00061 0.00000 0.00000 0.00006
|
|
35 7PY 0.00000 -0.00061 0.00000 0.00000 0.00006
|
|
36 7PZ 0.00000 0.00000 0.00292 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 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 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00038
|
|
37 8D 0 0.00000 0.00832
|
|
38 8D+1 0.00000 0.00000 0.00630
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00630
|
|
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 -0.00094 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.00059 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
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00061
|
|
43 9D+1 0.00000 0.00000 0.00022
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00022
|
|
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
|
|
46
|
|
46 9D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99922 0.99961 0.99961 0.00000
|
|
2 2S 0.87507 0.43753 0.43753 0.00000
|
|
3 3S 0.90845 0.45422 0.45422 0.00000
|
|
4 4S 0.06288 0.03144 0.03144 0.00000
|
|
5 5PX 0.87787 0.43894 0.43894 0.00000
|
|
6 5PY 0.87787 0.43894 0.43894 0.00000
|
|
7 5PZ 1.01564 0.50782 0.50782 0.00000
|
|
8 6PX 0.60682 0.30341 0.30341 0.00000
|
|
9 6PY 0.60682 0.30341 0.30341 0.00000
|
|
10 6PZ 0.32523 0.16262 0.16262 0.00000
|
|
11 7PX 0.03305 0.01652 0.01652 0.00000
|
|
12 7PY 0.03305 0.01652 0.01652 0.00000
|
|
13 7PZ -0.00656 -0.00328 -0.00328 0.00000
|
|
14 8D 0 0.01078 0.00539 0.00539 0.00000
|
|
15 8D+1 0.00682 0.00341 0.00341 0.00000
|
|
16 8D-1 0.00682 0.00341 0.00341 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 0.00349 0.00174 0.00174 0.00000
|
|
20 9D+1 0.01088 0.00544 0.00544 0.00000
|
|
21 9D-1 0.01088 0.00544 0.00544 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 C 1S 2.00020 1.00010 1.00010 0.00000
|
|
25 2S 0.84968 0.42484 0.42484 0.00000
|
|
26 3S 0.85367 0.42683 0.42683 0.00000
|
|
27 4S 0.03675 0.01838 0.01838 0.00000
|
|
28 5PX 0.31923 0.15962 0.15962 0.00000
|
|
29 5PY 0.31923 0.15962 0.15962 0.00000
|
|
30 5PZ 0.88036 0.44018 0.44018 0.00000
|
|
31 6PX 0.11369 0.05684 0.05684 0.00000
|
|
32 6PY 0.11369 0.05684 0.05684 0.00000
|
|
33 6PZ 0.15817 0.07909 0.07909 0.00000
|
|
34 7PX -0.00291 -0.00146 -0.00146 0.00000
|
|
35 7PY -0.00291 -0.00146 -0.00146 0.00000
|
|
36 7PZ 0.00059 0.00030 0.00030 0.00000
|
|
37 8D 0 0.03492 0.01746 0.01746 0.00000
|
|
38 8D+1 0.04258 0.02129 0.02129 0.00000
|
|
39 8D-1 0.04258 0.02129 0.02129 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 -0.00853 -0.00427 -0.00427 0.00000
|
|
43 9D+1 -0.00804 -0.00402 -0.00402 0.00000
|
|
44 9D-1 -0.00804 -0.00402 -0.00402 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 7.644218 0.620868
|
|
2 C 0.620868 5.114046
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.265086 0.000000
|
|
2 C 0.265086 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.265086 0.000000
|
|
2 C 0.265086 0.000000
|
|
Electronic spatial extent (au): <R**2>= 40.1104
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.2725 Tot= 0.2725
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -10.2557 YY= -10.2557 ZZ= -12.3763
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7069 YY= 0.7069 ZZ= -1.4137
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2964 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.0151 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.0151 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.1050 YYYY= -9.1050 ZZZZ= -37.6695 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.0350 XXZZ= -7.1232 YYZZ= -7.1232
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.246020865323D+01 E-N=-3.105383597607D+02 KE= 1.125577582418D+02
|
|
Symmetry A1 KE= 1.046505975204D+02
|
|
Symmetry A2 KE=-1.190131048775D-50
|
|
Symmetry B1 KE= 3.953580360696D+00
|
|
Symmetry B2 KE= 3.953580360696D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.678554 29.200397
|
|
2 O -11.374899 16.041993
|
|
3 O -1.528094 2.894328
|
|
4 O -0.808079 2.620190
|
|
5 O -0.639867 1.976790
|
|
6 O -0.639867 1.976790
|
|
7 O -0.554994 1.568390
|
|
8 V 0.078818 0.367927
|
|
9 V 0.078818 0.367927
|
|
10 V 0.081379 0.163976
|
|
11 V 0.105608 0.186210
|
|
12 V 0.170201 1.055345
|
|
13 V 0.170201 1.055345
|
|
14 V 0.225220 0.310880
|
|
15 V 0.247905 0.570071
|
|
16 V 0.247905 0.570071
|
|
17 V 0.334983 0.665499
|
|
18 V 0.433832 0.523111
|
|
19 V 0.433832 0.523111
|
|
20 V 0.522353 0.927223
|
|
21 V 0.602587 0.917596
|
|
22 V 0.602587 0.917596
|
|
23 V 0.697458 1.227001
|
|
24 V 0.746385 1.700165
|
|
25 V 0.746385 1.700165
|
|
26 V 0.939873 2.429817
|
|
27 V 1.054305 1.283080
|
|
28 V 1.054305 1.283080
|
|
29 V 1.057466 2.637401
|
|
30 V 1.206757 2.193456
|
|
31 V 1.206757 2.193456
|
|
32 V 1.426702 3.204926
|
|
33 V 1.652607 2.210850
|
|
34 V 1.652607 2.210850
|
|
35 V 1.670957 3.893285
|
|
36 V 1.670957 3.893285
|
|
37 V 1.966273 2.651868
|
|
38 V 1.966273 2.651868
|
|
39 V 2.137794 3.386328
|
|
40 V 2.230852 4.539761
|
|
41 V 2.987837 5.088842
|
|
42 V 3.550084 4.838402
|
|
43 V 3.550084 4.838402
|
|
44 V 3.670677 5.038443
|
|
45 V 3.670677 5.038443
|
|
46 V 4.035261 6.029181
|
|
Total kinetic energy from orbitals= 1.125577582418D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 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
|
|
--------------------------------------------------------
|
|
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
|
|
---------------------------------------------------------------------------------
|
|
|
|
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 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
|
|
2 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 4.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O1\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114
|
|
\\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.7544463\MP2=-113.0541957
|
|
\MP3=-113.052984\PUHF=-112.7544463\PMP2-0=-113.0541957\MP4SDQ=-113.063
|
|
2693\CCSD=-113.0611067\CCSD(T)=-113.0734815\RMSD=2.407e-09\PG=C*V [C*(
|
|
C1O1)]\\@
|
|
|
|
|
|
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS
|
|
IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.
|
|
Job cpu time: 0 days 0 hours 31 minutes 51.6 seconds.
|
|
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:32:15 2019.
|