1312 lines
73 KiB
Plaintext
1312 lines
73 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NO.inp
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Output=NO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2834.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2835.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 13:47:50 2019, MaxMem= 0 cpu: 0.1
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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 = 2
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N
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O 1 r
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Variables:
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r 1.15123
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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= 14 16
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AtmWgt= 14.0030740 15.9949146
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NucSpn= 2 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 0.0000000
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AtZNuc= 7.0000000 8.0000000
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Leave Link 101 at Wed Mar 27 13:47:50 2019, MaxMem= 33554432 cpu: 0.2
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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 7 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.151227
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---------------------------------------------------------------------
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Stoichiometry NO(2)
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Framework group C*V[C*(NO)]
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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 7 0 0.000000 0.000000 -0.613988
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2 8 0 0.000000 0.000000 0.537239
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
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Leave Link 202 at Wed Mar 27 13:47:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 44 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.160268957229
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229
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0.8170000000D+00 0.1000000000D+01
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Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575
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0.1185000000D+01 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 14 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 6 symmetry adapted basis functions of B1 symmetry.
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There are 6 symmetry adapted basis functions of B2 symmetry.
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28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
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8 alpha electrons 7 beta electrons
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nuclear repulsion energy 25.7411581001 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 Wed Mar 27 13:47:50 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
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Leave Link 302 at Wed Mar 27 13:47:51 2019, MaxMem= 33554432 cpu: 0.2
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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 Wed Mar 27 13:47:51 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -129.203921606914
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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) (PI)
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Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG)
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Leave Link 401 at Wed Mar 27 13:47:51 2019, MaxMem= 33554432 cpu: 0.2
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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=941773.
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IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
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LenX= 33485505 LenY= 33484164
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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= 406 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= -129.235641222258
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DIIS: error= 5.02D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02
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ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02
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IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-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= 0.192 Goal= None Shift= 0.000
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GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T
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DIIS: error= 2.69D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02
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ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02
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IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01
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Coeff-Com: -0.926D+00 0.193D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.677D+00 0.168D+01
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Gap= 0.179 Goal= None Shift= 0.000
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RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F
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DIIS: error= 7.20D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03
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ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02
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IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02
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Coeff-Com: -0.540D+00 0.100D+01 0.540D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.501D+00 0.928D+00 0.573D+00
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Gap= 0.180 Goal= None Shift= 0.000
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RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F
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DIIS: error= 1.83D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03
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ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03
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IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
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Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01
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Gap= 0.182 Goal= None Shift= 0.000
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RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F
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DIIS: error= 1.25D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03
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ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05
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IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02
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Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01
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Gap= 0.182 Goal= None Shift= 0.000
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RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03
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Cycle 6 Pass 1 IDiag 1:
|
|
E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F
|
|
DIIS: error= 7.40D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04
|
|
ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03
|
|
Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F
|
|
DIIS: error= 4.95D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04
|
|
ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03
|
|
Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01
|
|
Coeff-Com: 0.212D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01
|
|
Coeff: 0.212D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F
|
|
DIIS: error= 1.16D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04
|
|
ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
|
|
Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00
|
|
Coeff-Com: -0.103D+01 0.178D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00
|
|
Coeff: -0.103D+01 0.178D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F
|
|
DIIS: error= 1.51D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05
|
|
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00
|
|
Coeff-Com: 0.630D-01-0.465D+00 0.134D+01
|
|
Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00
|
|
Coeff: 0.630D-01-0.465D+00 0.134D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F
|
|
DIIS: error= 7.47D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06
|
|
ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01
|
|
Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01
|
|
Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01
|
|
Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F
|
|
DIIS: error= 4.09D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07
|
|
ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02
|
|
Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01
|
|
Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02
|
|
Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 1.04D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07
|
|
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03
|
|
Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01
|
|
Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03
|
|
Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 8.00D-09 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09
|
|
ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04
|
|
Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04
|
|
Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.182 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08
|
|
|
|
SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.34D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 13:47:52 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
Range of M.O.s used for correlation: 1 28
|
|
NBasis= 28 NAE= 8 NBE= 7 NFC= 0 NFV= 0
|
|
NROrb= 28 NOA= 8 NOB= 7 NVA= 20 NVB= 21
|
|
Singles contribution to E2= -0.4180419545D-02
|
|
Leave Link 801 at Wed Mar 27 13:47:52 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33371045
|
|
LASXX= 17623 LTotXX= 17623 LenRXX= 17623
|
|
LTotAB= 22142 MaxLAS= 104160 LenRXY= 104160
|
|
NonZer= 113568 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 842679
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 7 LenV= 33371045
|
|
LASXX= 16151 LTotXX= 16151 LenRXX= 91140
|
|
LTotAB= 10113 MaxLAS= 91140 LenRXY= 10113
|
|
NonZer= 99372 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 822149
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1167811661D-01 E2= -0.4355029257D-01
|
|
alpha-beta T2 = 0.7242771461D-01 E2= -0.2387264034D+00
|
|
beta-beta T2 = 0.1618017308D-01 E2= -0.4729901269D-01
|
|
ANorm= 0.1049888447D+01
|
|
E2 = -0.3337561282D+00 EUMP2 = -0.12958733294203D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958733294D+03
|
|
Leave Link 804 at Wed Mar 27 13:47:52 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695.
|
|
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= 406 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= -0.11829313D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.2867049D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3284433106
|
|
E3= 0.65428916D-02 EROMP3= -0.12958079005D+03
|
|
E4(SDQ)= -0.11709601D-01 ROMP4(SDQ)= -0.12959249965D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32835439 E(Corr)= -129.58193120
|
|
NORM(A)= 0.10478216D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.1048852D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3270700732
|
|
DE(Corr)= -0.32104064 E(CORR)= -129.57461746 Delta= 7.31D-03
|
|
NORM(A)= 0.10472078D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.3169235D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3315407287
|
|
DE(Corr)= -0.32376947 E(CORR)= -129.57734628 Delta=-2.73D-03
|
|
NORM(A)= 0.10496059D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.1379479D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3384151020
|
|
DE(Corr)= -0.32807421 E(CORR)= -129.58165103 Delta=-4.30D-03
|
|
NORM(A)= 0.10609780D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.1464510D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3367188078
|
|
DE(Corr)= -0.34075687 E(CORR)= -129.59433368 Delta=-1.27D-02
|
|
NORM(A)= 0.10570723D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.4906231D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3365875329
|
|
DE(Corr)= -0.33656661 E(CORR)= -129.59014342 Delta= 4.19D-03
|
|
NORM(A)= 0.10571653D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.7698001D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3365712767
|
|
DE(Corr)= -0.33658045 E(CORR)= -129.59015726 Delta=-1.38D-05
|
|
NORM(A)= 0.10571874D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 7.5945070D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3365833891
|
|
DE(Corr)= -0.33658676 E(CORR)= -129.59016358 Delta=-6.32D-06
|
|
NORM(A)= 0.10571906D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.9402792D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3365805883
|
|
DE(Corr)= -0.33657925 E(CORR)= -129.59015607 Delta= 7.51D-06
|
|
NORM(A)= 0.10571897D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.1288053D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3365824734
|
|
DE(Corr)= -0.33658124 E(CORR)= -129.59015806 Delta=-1.99D-06
|
|
NORM(A)= 0.10571907D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.3634672D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3365815881
|
|
DE(Corr)= -0.33658124 E(CORR)= -129.59015806 Delta=-9.80D-10
|
|
NORM(A)= 0.10571912D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.0164680D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3365820900
|
|
DE(Corr)= -0.33658204 E(CORR)= -129.59015885 Delta=-7.91D-07
|
|
NORM(A)= 0.10571912D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.0927210D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3365818921
|
|
DE(Corr)= -0.33658181 E(CORR)= -129.59015862 Delta= 2.29D-07
|
|
NORM(A)= 0.10571911D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.8520791D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3365817882
|
|
DE(Corr)= -0.33658186 E(CORR)= -129.59015867 Delta=-5.37D-08
|
|
NORM(A)= 0.10571909D+01
|
|
CI/CC converged in 14 iterations to DelEn=-5.37D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 7 6 9 8 -0.120339D+00
|
|
Largest amplitude= 1.20D-01
|
|
Time for triples= 14.56 seconds.
|
|
T4(CCSD)= -0.13062204D-01
|
|
T5(CCSD)= 0.14342337D-02
|
|
CCSD(T)= -0.12960178664D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 13:48:28 2019, MaxMem= 33554432 cpu: 19.8
|
|
(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) (SG) (?A) (?A) (?A)
|
|
Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B)
|
|
(?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225
|
|
Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644
|
|
Alpha virt. eigenvalues -- 0.09812 0.50954 0.86857 0.92486 0.95746
|
|
Alpha virt. eigenvalues -- 1.00222 1.11761 1.17371 1.21222 1.90657
|
|
Alpha virt. eigenvalues -- 1.90658 1.94020 1.97143 1.98525 2.82357
|
|
Alpha virt. eigenvalues -- 2.90669 2.90679 3.49380 3.50291 3.87786
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225
|
|
1 1 N 1S 0.00013 0.99735 -0.12154 0.15222 -0.09516
|
|
2 2S -0.00026 0.01456 0.26856 -0.37361 0.18477
|
|
3 3S 0.00262 -0.00172 0.12245 -0.34550 0.47917
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ -0.00019 0.00267 0.19905 0.02741 -0.47079
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00142 0.00004 0.01951 0.04663 -0.17440
|
|
10 6D 0 -0.00051 0.00100 0.03476 0.00116 -0.03445
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00003 -0.00024 0.00140 0.00095 -0.00096
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.99720 -0.00029 -0.17971 -0.13345 -0.02270
|
|
16 2S 0.01545 0.00010 0.38702 0.29808 0.03901
|
|
17 3S -0.00539 -0.00114 0.33815 0.42997 0.11296
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ -0.00194 0.00034 -0.17081 0.32474 0.40286
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00196 0.00121 -0.05454 0.16442 0.24886
|
|
24 6D 0 0.00027 -0.00068 0.02116 -0.02063 -0.02064
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00016 0.00004 0.00086 -0.00121 -0.00016
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.69496 -0.65203 -0.40644 0.09812 0.50954
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07952
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02983
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.06744
|
|
4 4PX 0.00000 0.34122 0.00000 0.48300 0.00000
|
|
5 4PY 0.31169 0.00000 0.62827 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17436
|
|
7 5PX 0.00000 0.21126 0.00000 0.63544 0.00000
|
|
8 5PY 0.15740 0.00000 0.48697 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.96169
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01079
|
|
11 6D+1 0.00000 0.05431 0.00000 -0.00730 0.00000
|
|
12 6D-1 0.04471 0.00000 -0.00788 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.11575
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.16705
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 2.16735
|
|
18 4PX 0.00000 0.50321 0.00000 -0.40306 0.00000
|
|
19 4PY 0.55608 0.00000 -0.40333 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22370
|
|
21 5PX 0.00000 0.33746 0.00000 -0.50085 0.00000
|
|
22 5PY 0.35419 0.00000 -0.38194 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.32599
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.02827
|
|
25 6D+1 0.00000 -0.03616 0.00000 -0.01068 0.00000
|
|
26 6D-1 -0.02950 0.00000 -0.01060 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00127
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.86857 0.92486 0.95746 1.00222 1.11761
|
|
1 1 N 1S 0.00000 0.00000 -0.01116 0.05539 0.02772
|
|
2 2S 0.00000 0.00000 0.25504 -1.55040 0.18165
|
|
3 3S 0.00000 0.00000 -0.00064 1.86120 0.83031
|
|
4 4PX 0.00000 -0.97397 0.00000 0.00000 0.00000
|
|
5 4PY -0.91873 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.99183 0.13510 -0.20694
|
|
7 5PX 0.00000 1.04014 0.00000 0.00000 0.00000
|
|
8 5PY 1.13188 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.92933 0.17283 0.56425
|
|
10 6D 0 0.00000 0.00000 -0.06567 0.00919 0.26916
|
|
11 6D+1 0.00000 -0.07193 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.05932 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00409 0.00611 0.00037
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 0.04832 0.01572 0.02956
|
|
16 2S 0.00000 0.00000 -0.14318 -0.23535 -0.09482
|
|
17 3S 0.00000 0.00000 0.30233 -0.33281 -0.70319
|
|
18 4PX 0.00000 -0.18260 0.00000 0.00000 0.00000
|
|
19 4PY -0.18279 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.11693 -0.17437 -0.86371
|
|
21 5PX 0.00000 0.03023 0.00000 0.00000 0.00000
|
|
22 5PY -0.06691 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.49660 0.24063 1.46190
|
|
24 6D 0 0.00000 0.00000 0.12953 -0.08886 -0.04530
|
|
25 6D+1 0.00000 0.05869 0.00000 0.00000 0.00000
|
|
26 6D-1 0.04871 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00026 0.00149 -0.00131
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.17371 1.21222 1.90657 1.90658 1.94020
|
|
1 1 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03208 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.15441 0.00000 0.00000
|
|
4 4PX 0.00000 0.23753 0.00000 0.00000 0.00000
|
|
5 4PY 0.16302 0.00000 0.00000 0.00000 -0.14370
|
|
6 4PZ 0.00000 0.00000 -0.00288 0.00000 0.00000
|
|
7 5PX 0.00000 -0.63009 0.00000 0.00000 0.00000
|
|
8 5PY -0.61855 0.00000 0.00000 0.00000 0.18250
|
|
9 5PZ 0.00000 0.00000 -0.08753 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.01034 0.00000 0.00000
|
|
11 6D+1 0.00000 -0.08711 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.07682 0.00000 0.00000 0.00000 0.88100
|
|
13 6D+2 0.00000 0.00000 0.96326 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.96445 0.00000
|
|
15 2 O 1S 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 -0.09201 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.21056 0.00000 0.00000
|
|
18 4PX 0.00000 -0.93415 0.00000 0.00000 0.00000
|
|
19 4PY -0.90778 0.00000 0.00000 0.00000 -0.20038
|
|
20 4PZ 0.00000 0.00000 0.00566 0.00000 0.00000
|
|
21 5PX 0.00000 1.26322 0.00000 0.00000 0.00000
|
|
22 5PY 1.29617 0.00000 0.00000 0.00000 -0.18125
|
|
23 5PZ 0.00000 0.00000 -0.07792 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
25 6D+1 0.00000 0.02757 0.00000 0.00000 0.00000
|
|
26 6D-1 0.02748 0.00000 0.00000 0.00000 -0.30482
|
|
27 6D+2 0.00000 0.00000 0.18773 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.18778 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.97143 1.98525 2.82357 2.90669 2.90679
|
|
1 1 N 1S 0.00000 0.00734 -0.05052 0.00000 0.00053
|
|
2 2S 0.00000 0.46048 -0.27563 0.00000 0.00003
|
|
3 3S 0.00000 -3.05437 0.99721 0.00000 0.00262
|
|
4 4PX -0.16403 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.10658 0.11690 0.00000 -0.00091
|
|
7 5PX 0.18080 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.79004 0.81237 0.00000 0.00053
|
|
10 6D 0 0.00000 -0.25212 1.21822 0.00000 -0.00430
|
|
11 6D+1 0.87903 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.04701 -0.00343 0.00000 -0.28115
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.28115 0.00000
|
|
15 2 O 1S 0.00000 -0.00986 0.03252 0.00000 -0.00017
|
|
16 2S 0.00000 -1.88925 -0.51231 0.00000 0.00910
|
|
17 3S 0.00000 4.39176 -0.80743 0.00000 -0.00860
|
|
18 4PX -0.21873 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.04195 0.71269 0.00000 -0.00433
|
|
21 5PX -0.16727 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 -1.65750 0.07303 0.00000 0.00543
|
|
24 6D 0 0.00000 -0.09092 0.06221 0.00000 -0.00085
|
|
25 6D+1 -0.30225 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 -0.00591 0.00431 0.00000 0.98686
|
|
28 6D-2 0.00000 0.00000 0.00000 0.98688 0.00000
|
|
26 27 28
|
|
V V V
|
|
Eigenvalues -- 3.49380 3.50291 3.87786
|
|
1 1 N 1S 0.00000 0.00000 0.04498
|
|
2 2S 0.00000 0.00000 -0.49957
|
|
3 3S 0.00000 0.00000 -1.62330
|
|
4 4PX 0.13123 0.00000 0.00000
|
|
5 4PY 0.00000 0.12541 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.80229
|
|
7 5PX 0.28630 0.00000 0.00000
|
|
8 5PY 0.00000 0.28809 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.93072
|
|
10 6D 0 0.00000 0.00000 -0.64056
|
|
11 6D+1 0.73021 0.00000 0.00000
|
|
12 6D-1 0.00000 0.73077 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00091
|
|
14 6D-2 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 -0.06132
|
|
16 2S 0.00000 0.00000 -0.50471
|
|
17 3S 0.00000 0.00000 2.39764
|
|
18 4PX -0.01975 0.00000 0.00000
|
|
19 4PY 0.00000 -0.01914 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.30059
|
|
21 5PX -0.36809 0.00000 0.00000
|
|
22 5PY 0.00000 -0.36895 0.00000
|
|
23 5PZ 0.00000 0.00000 -1.28438
|
|
24 6D 0 0.00000 0.00000 1.25125
|
|
25 6D+1 1.06423 0.00000 0.00000
|
|
26 6D-1 0.00000 1.06421 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00044
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04170
|
|
2 2S -0.09257 0.24606
|
|
3 3S -0.11479 0.25048 0.36397
|
|
4 4PX 0.00000 0.00000 0.00000 0.11643
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.49187
|
|
6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.35500
|
|
9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000
|
|
10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00899
|
|
13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000
|
|
16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000
|
|
17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08007
|
|
20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.12956
|
|
23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000
|
|
24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01586
|
|
27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.26202
|
|
7 5PX 0.00000 0.04463
|
|
8 5PY 0.00000 0.00000 0.26191
|
|
9 5PZ 0.08727 0.00000 0.00000 0.03297
|
|
10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240
|
|
11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00320 0.00000 0.00000
|
|
13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613
|
|
16 2S 0.06684 0.00000 0.00000 0.01467 0.01245
|
|
17 3S 0.02591 0.00000 0.00000 0.00694 0.00836
|
|
18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.10888 0.00000 0.00000
|
|
20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944
|
|
21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.13024 0.00000 0.00000
|
|
23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028
|
|
24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142
|
|
25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00981 0.00000 0.00000
|
|
27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00295
|
|
12 6D-1 0.00000 0.00206
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502
|
|
16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481
|
|
17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609
|
|
18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.02804 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372
|
|
21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01885 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583
|
|
24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031
|
|
25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.24040
|
|
17 3S 0.26336 0.31201
|
|
18 4PX 0.00000 0.00000 0.25322
|
|
19 4PY 0.00000 0.00000 0.00000 0.47190
|
|
20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693
|
|
21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.35101 0.00000
|
|
23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296
|
|
24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863
|
|
25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01213 0.00000
|
|
27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.11388
|
|
22 5PY 0.00000 0.27133
|
|
23 5PZ 0.00000 0.00000 0.09194
|
|
24 6D 0 0.00000 0.00000 -0.00968 0.00130
|
|
25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131
|
|
26 6D-1 0.00000 -0.00640 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00098
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.04170
|
|
2 2S -0.09257 0.24606
|
|
3 3S -0.11479 0.25048 0.36397
|
|
4 4PX 0.00000 0.00000 0.00000 0.11643
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.09715
|
|
6 4PZ 0.02745 -0.04374 -0.21069 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07208 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04906
|
|
9 5PZ 0.02137 -0.04441 -0.09728 0.00000 0.00000
|
|
10 6D 0 0.00022 0.00255 -0.01265 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01853 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01394
|
|
13 6D+2 -0.00017 -0.00016 -0.00062 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00353 -0.00286 0.01584 0.00000 0.00000
|
|
16 2S -0.00527 -0.00022 -0.03687 0.00000 0.00000
|
|
17 3S 0.01246 -0.04897 -0.05303 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17170 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17333
|
|
20 4PZ 0.03219 -0.09275 0.05992 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.11515 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11040
|
|
23 5PZ 0.00918 -0.03008 0.05576 0.00000 0.00000
|
|
24 6D 0 -0.00443 0.00957 -0.00017 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01234 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00919
|
|
27 6D+2 -0.00023 0.00065 0.00045 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.26202
|
|
7 5PX 0.00000 0.04463
|
|
8 5PY 0.00000 0.00000 0.02478
|
|
9 5PZ 0.08727 0.00000 0.00000 0.03297
|
|
10 6D 0 0.02317 0.00000 0.00000 0.00674 0.00240
|
|
11 6D+1 0.00000 0.01147 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00704 0.00000 0.00000
|
|
13 6D+2 0.00076 0.00000 0.00000 0.00024 0.00008
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S -0.02894 0.00000 0.00000 -0.00435 -0.00613
|
|
16 2S 0.06684 0.00000 0.00000 0.01467 0.01245
|
|
17 3S 0.02591 0.00000 0.00000 0.00694 0.00836
|
|
18 4PX 0.00000 0.10631 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.08753 0.00000 0.00000
|
|
20 4PZ -0.21476 0.00000 0.00000 -0.05845 -0.01944
|
|
21 5PX 0.00000 0.07129 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.05575 0.00000 0.00000
|
|
23 5PZ -0.12351 0.00000 0.00000 -0.03679 -0.01028
|
|
24 6D 0 0.01336 0.00000 0.00000 0.00305 0.00142
|
|
25 6D+1 0.00000 -0.00764 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00464 0.00000 0.00000
|
|
27 6D+2 0.00021 0.00000 0.00000 -0.00001 0.00003
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00295
|
|
12 6D-1 0.00000 0.00200
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 -0.00032 0.00000 1.04502
|
|
16 2S 0.00000 0.00000 0.00079 0.00000 -0.09481
|
|
17 3S 0.00000 0.00000 0.00077 0.00000 -0.12609
|
|
18 4PX 0.02733 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.02486 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 -0.00032 0.00000 -0.02372
|
|
21 5PX 0.01833 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01584 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 -0.00016 0.00000 -0.01583
|
|
24 6D 0 0.00000 0.00000 0.00003 0.00000 -0.00031
|
|
25 6D+1 -0.00196 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00132 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.24040
|
|
17 3S 0.26336 0.31201
|
|
18 4PX 0.00000 0.00000 0.25322
|
|
19 4PY 0.00000 0.00000 0.00000 0.30923
|
|
20 4PZ 0.04638 0.12739 0.00000 0.00000 0.29693
|
|
21 5PX 0.00000 0.00000 0.16981 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.19696 0.00000
|
|
23 5PZ 0.03764 0.08035 0.00000 0.00000 0.16296
|
|
24 6D 0 0.00124 -0.00404 0.00000 0.00000 -0.01863
|
|
25 6D+1 0.00000 0.00000 -0.01820 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01640 0.00000
|
|
27 6D+2 -0.00004 -0.00025 0.00000 0.00000 -0.00060
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.11388
|
|
22 5PY 0.00000 0.12545
|
|
23 5PZ 0.00000 0.00000 0.09194
|
|
24 6D 0 0.00000 0.00000 -0.00968 0.00130
|
|
25 6D+1 -0.01220 0.00000 0.00000 0.00000 0.00131
|
|
26 6D-1 0.00000 -0.01045 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00029 0.00005 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00087
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.08340
|
|
2 2S -0.04007 0.49211
|
|
3 3S -0.04172 0.39837 0.72795
|
|
4 4PX 0.00000 0.00000 0.00000 0.23286
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.58902
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07528 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.21099
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 -0.00008 0.00168 0.00000 0.00000
|
|
16 2S -0.00009 -0.00007 -0.02175 0.00000 0.00000
|
|
17 3S 0.00142 -0.03177 -0.05668 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.02552 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00693
|
|
20 4PZ -0.00127 0.03682 -0.02161 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.05242 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00436
|
|
23 5PZ -0.00241 0.03314 -0.06322 0.00000 0.00000
|
|
24 6D 0 -0.00037 0.00421 -0.00003 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00393 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00399
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.52404
|
|
7 5PX 0.00000 0.08926
|
|
8 5PY 0.00000 0.00000 0.28669
|
|
9 5PZ 0.09113 0.00000 0.00000 0.06594
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00480
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S -0.00174 0.00000 0.00000 -0.00092 -0.00095
|
|
16 2S 0.02965 0.00000 0.00000 0.01444 0.00813
|
|
17 3S 0.01392 0.00000 0.00000 0.00881 0.00321
|
|
18 4PX 0.00000 0.03705 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00372 0.00000 0.00000
|
|
20 4PZ 0.11579 0.00000 0.00000 0.01499 0.01191
|
|
21 5PX 0.00000 0.07879 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.04116 0.00000 0.00000
|
|
23 5PZ 0.05531 0.00000 0.00000 0.00622 -0.00016
|
|
24 6D 0 0.00703 0.00000 0.00000 -0.00012 0.00051
|
|
25 6D+1 0.00000 0.00211 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00199 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00590
|
|
12 6D-1 0.00000 0.00406
|
|
13 6D+2 0.00000 0.00000 0.00001
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09004
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04270
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04635
|
|
18 4PX 0.01127 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01091 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00963 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00912 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00134 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.48079
|
|
17 3S 0.41727 0.62402
|
|
18 4PX 0.00000 0.00000 0.50643
|
|
19 4PY 0.00000 0.00000 0.00000 0.78113
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.59386
|
|
21 5PX 0.00000 0.00000 0.17025 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.27468 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.16338
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.22777
|
|
22 5PY 0.00000 0.39678
|
|
23 5PZ 0.00000 0.00000 0.18389
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00260
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00262
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28
|
|
26 6D-1 0.00185
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99889 0.99945 0.99945 0.00000
|
|
2 2S 0.89268 0.44634 0.44634 0.00000
|
|
3 3S 0.92299 0.46149 0.46149 0.00000
|
|
4 4PX 0.39001 0.19500 0.19500 0.00000
|
|
5 4PY 0.80656 0.64432 0.16224 0.48208
|
|
6 4PZ 0.83514 0.41757 0.41757 0.00000
|
|
7 5PX 0.28248 0.14124 0.14124 0.00000
|
|
8 5PY 0.45478 0.35769 0.09709 0.26060
|
|
9 5PZ 0.20050 0.10025 0.10025 0.00000
|
|
10 6D 0 0.02745 0.01372 0.01372 0.00000
|
|
11 6D+1 0.02814 0.01407 0.01407 0.00000
|
|
12 6D-1 0.02496 0.01322 0.01174 0.00148
|
|
13 6D+2 0.00001 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 1.99898 0.99949 0.99949 0.00000
|
|
16 2S 0.88568 0.44284 0.44284 0.00000
|
|
17 3S 0.93385 0.46693 0.46693 0.00000
|
|
18 4PX 0.75052 0.37526 0.37526 0.00000
|
|
19 4PY 1.06993 0.62871 0.44122 0.18749
|
|
20 4PZ 0.91387 0.45693 0.45693 0.00000
|
|
21 5PX 0.53885 0.26943 0.26943 0.00000
|
|
22 5PY 0.63506 0.35078 0.28428 0.06650
|
|
23 5PZ 0.37615 0.18807 0.18807 0.00000
|
|
24 6D 0 0.01383 0.00692 0.00692 0.00000
|
|
25 6D+1 0.00999 0.00500 0.00500 0.00000
|
|
26 6D-1 0.00870 0.00528 0.00342 0.00186
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 N 6.494001 0.370580
|
|
2 O 0.370580 7.764840
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 N 0.951416 -0.207259
|
|
2 O -0.207259 0.463102
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N 0.135419 0.744157
|
|
2 O -0.135419 0.255843
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.135419 0.744157
|
|
2 O -0.135419 0.255843
|
|
Electronic spatial extent (au): <R**2>= 40.8796
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.4924 YY= -10.4884 ZZ= -11.2380
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9138 YY= -0.0821 ZZ= -0.8317
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.6278 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02
|
|
Symmetry A1 KE= 1.184458362706D+02
|
|
Symmetry A2 KE= 1.221529105498D-36
|
|
Symmetry B1 KE= 3.932059455610D+00
|
|
Symmetry B2 KE= 6.704876984746D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.698916 29.205130
|
|
2 O -15.734631 22.139835
|
|
3 O -1.614606 2.817170
|
|
4 O -0.960183 2.794853
|
|
5 O -0.772249 2.265929
|
|
6 O -0.694959 2.129779
|
|
7 O -0.652034 1.966030
|
|
8 O -0.406444 2.445320
|
|
9 V 0.098118 2.065146
|
|
10 V 0.509538 1.843038
|
|
11 V 0.868575 2.577819
|
|
12 V 0.924862 2.849835
|
|
13 V 0.957460 3.313031
|
|
14 V 1.002216 2.945759
|
|
15 V 1.117608 3.539503
|
|
16 V 1.173710 3.373382
|
|
17 V 1.212216 3.617823
|
|
18 V 1.906567 2.849989
|
|
19 V 1.906576 2.846544
|
|
20 V 1.940196 3.158756
|
|
21 V 1.971429 3.183309
|
|
22 V 1.985255 4.006213
|
|
23 V 2.823568 4.875284
|
|
24 V 2.906692 4.203362
|
|
25 V 2.906794 4.203407
|
|
26 V 3.493803 4.832260
|
|
27 V 3.502907 4.829348
|
|
28 V 3.877861 6.130495
|
|
Total kinetic energy from orbitals= 1.315280926237D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.981762 1.937119 -0.955358
|
|
2 Atom -0.663605 1.228628 -0.565023
|
|
--------------------------------------------------------
|
|
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 -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000
|
|
Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000
|
|
Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\N1O1(2)\LOOS\27-Mar-201
|
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2
|
|
\\0,2\N\O,1,1.15122729\\Version=ES64L-G09RevD.01\HF=-129.2535768\MP2=-
|
|
129.5873329\MP3=-129.5807901\PUHF=-129.2535768\PMP2-0=-129.5873329\MP4
|
|
SDQ=-129.5924997\CCSD=-129.5901587\CCSD(T)=-129.6017866\RMSD=3.404e-09
|
|
\PG=C*V [C*(N1O1)]\\@
|
|
|
|
|
|
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
|
|
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
|
|
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN
|
|
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
|
|
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS
|
|
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
|
|
PHYSICIST TO DO SECOND-RATE WORK.
|
|
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
|
|
DIRECTIONS IN PHYSICS, 1978, P. 7
|
|
Job cpu time: 0 days 0 hours 0 minutes 22.4 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 13:48:29 2019.
|