1454 lines
84 KiB
Plaintext
1454 lines
84 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCN.inp
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Output=HCN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:58:24 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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N 1 AB
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X 1 1. 2 90.
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H 1 AH 3 90. 2 180. 0
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Variables:
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AB 1.15174
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AH 1.06659
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 14 1
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AtmWgt= 12.0000000 14.0030740 1.0078250
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NucSpn= 0 2 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000 0.0000000
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NMagM= 0.0000000 0.4037610 2.7928460
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AtZNuc= 6.0000000 7.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.151742
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3 1 0 0.000000 0.000000 -1.066588
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 N 1.151742 0.000000
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3 H 1.066588 2.218330 0.000000
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Stoichiometry CHN
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Framework group C*V[C*(HCN)]
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Deg. of freedom 2
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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 6 0 0.000000 0.000000 -0.499686
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2 7 0 0.000000 0.000000 0.652056
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3 1 0 0.000000 0.000000 -1.566274
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
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Leave Link 202 at Mon Mar 25 23:58:24 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 49 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.944269888159
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.944269888159
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159
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0.5500000000D+00 0.1000000000D+01
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Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.232206897508
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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 N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.232206897508
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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 N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.232206897508
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0.2248000000D+00 0.1000000000D+01
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Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.232206897508
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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 N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.232206897508
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0.2185000000D+00 0.1000000000D+01
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Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508
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0.8170000000D+00 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.959828953603
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603
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0.7270000000D+00 0.1000000000D+01
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There are 19 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 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 17 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 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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33 basis functions, 73 primitive gaussians, 35 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.9439169600 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 3 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 Mon Mar 25 23:58:24 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= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7
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NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7
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Leave Link 302 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -92.9198778393254
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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) (SG) (PI) (PI)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Mon Mar 25 23:58:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1021694.
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IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628
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LenX= 33441628 LenY= 33439962
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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= 561 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= -92.8270905732821
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DIIS: error= 4.05D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02
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ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02
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IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-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= 0.617 Goal= None Shift= 0.000
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GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F
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DIIS: error= 2.06D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02
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ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02
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IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01
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Coeff-Com: 0.255D+00 0.745D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.203D+00 0.797D+00
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Gap= 0.685 Goal= None Shift= 0.000
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RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F
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DIIS: error= 8.92D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03
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ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02
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IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02
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Coeff-Com: -0.368D-02 0.310D+00 0.694D+00
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Coeff-En: 0.000D+00 0.869D-01 0.913D+00
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Coeff: -0.335D-02 0.290D+00 0.713D+00
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Gap= 0.675 Goal= None Shift= 0.000
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RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F
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DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03
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ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
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Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00
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Gap= 0.673 Goal= None Shift= 0.000
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RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03
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|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F
|
|
DIIS: error= 3.00D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04
|
|
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
|
|
Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F
|
|
DIIS: error= 3.44D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05
|
|
ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01
|
|
Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F
|
|
DIIS: error= 5.47D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06
|
|
ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00
|
|
Coeff-Com: 0.132D+01
|
|
Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00
|
|
Coeff: 0.132D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F
|
|
DIIS: error= 1.28D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06
|
|
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01
|
|
Coeff-Com: -0.509D+00 0.142D+01
|
|
Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01
|
|
Coeff: -0.509D+00 0.142D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F
|
|
DIIS: error= 6.19D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08
|
|
ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01
|
|
Coeff-Com: 0.113D+00-0.358D+00 0.126D+01
|
|
Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01
|
|
Coeff: 0.113D+00-0.358D+00 0.126D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 9.11D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09
|
|
ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02
|
|
Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01
|
|
Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02
|
|
Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01
|
|
Gap= 0.674 Goal= None Shift= 0.000
|
|
RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08
|
|
|
|
SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.38D-08 -V/T= 2.0022
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 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= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.09D-04
|
|
Largest core mixing into a valence orbital is 4.04D-05
|
|
Largest valence mixing into a core orbital is 1.09D-04
|
|
Largest core mixing into a valence orbital is 4.04D-05
|
|
Range of M.O.s used for correlation: 3 33
|
|
NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26
|
|
Singles contribution to E2= -0.2579353024D-16
|
|
Leave Link 801 at Mon Mar 25 23:58:25 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= 5 LenV= 33363819
|
|
LASXX= 17016 LTotXX= 17016 LenRXX= 17016
|
|
LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650
|
|
NonZer= 104625 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 835562
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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= 33363819
|
|
LASXX= 17016 LTotXX= 17016 LenRXX= 97650
|
|
LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908
|
|
NonZer= 104625 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 832454
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1405093316D-01 E2= -0.3632423032D-01
|
|
alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00
|
|
beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01
|
|
ANorm= 0.1053047295D+01
|
|
E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02
|
|
Leave Link 804 at Mon Mar 25 23:58:25 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=981222.
|
|
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= 561 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)= 0.85450307D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2778692790
|
|
E3= -0.24352686D-02 EROMP3= -0.93169679924D+02
|
|
E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27774054 E(Corr)= -93.161134893
|
|
NORM(A)= 0.10503889D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2783123281
|
|
DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03
|
|
NORM(A)= 0.10503358D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2871334383
|
|
DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03
|
|
NORM(A)= 0.10550112D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2941440409
|
|
DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03
|
|
NORM(A)= 0.10618395D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2923979781
|
|
DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03
|
|
NORM(A)= 0.10601390D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2929519250
|
|
DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03
|
|
NORM(A)= 0.10607901D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2929472211
|
|
DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04
|
|
NORM(A)= 0.10607912D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2929557993
|
|
DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06
|
|
NORM(A)= 0.10607941D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2929548690
|
|
DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06
|
|
NORM(A)= 0.10607937D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2929549033
|
|
DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07
|
|
NORM(A)= 0.10607938D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2929549482
|
|
DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08
|
|
NORM(A)= 0.10607938D+01
|
|
CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 6 6 10 10 -0.101355D+00
|
|
ABAB 7 7 9 9 -0.101355D+00
|
|
Largest amplitude= 1.01D-01
|
|
Time for triples= 12.39 seconds.
|
|
T4(CCSD)= -0.12493249D-01
|
|
T5(CCSD)= 0.67489801D-03
|
|
CCSD(T)= -0.93188167617D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6
|
|
(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) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732
|
|
Alpha occ. eigenvalues -- -0.49243 -0.49243
|
|
Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129
|
|
Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108
|
|
Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060
|
|
Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817
|
|
Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573
|
|
Alpha virt. eigenvalues -- 3.43586
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732
|
|
1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768
|
|
2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994
|
|
3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272
|
|
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 -0.00068 -0.00066 0.21157 -0.32505 -0.26175
|
|
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 0.00403 0.00297 -0.00426 -0.08683 0.04713
|
|
10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127
|
|
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 N 1S 0.99743 -0.00108 -0.17861 0.06965 -0.10304
|
|
16 2S 0.01693 -0.00055 0.36333 -0.15397 0.23615
|
|
17 3S -0.00826 -0.00366 0.29452 -0.15618 0.33730
|
|
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 -0.00290 0.00032 -0.18796 -0.01678 0.50481
|
|
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 0.00231 0.00155 -0.04301 -0.02814 0.31783
|
|
24 6D 0 0.00097 0.00020 0.02578 0.00024 -0.03169
|
|
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
|
|
29 3 H 1S 0.00136 -0.00254 0.04182 0.39882 0.11404
|
|
30 2S 0.00165 0.00214 -0.01392 0.07344 0.08913
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00048 -0.00181 0.01270 0.03868 -0.00237
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.49243 -0.49243 0.18138 0.18978 0.18978
|
|
1 1 C 1S 0.00000 0.00000 0.09617 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.08423 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.60161 0.00000 0.00000
|
|
4 4PX 0.40268 0.00000 0.00000 0.34186 0.00000
|
|
5 4PY 0.00000 0.40268 0.00000 0.00000 0.34186
|
|
6 4PZ 0.00000 0.00000 0.21432 0.00000 0.00000
|
|
7 5PX 0.24657 0.00000 0.00000 0.79362 0.00000
|
|
8 5PY 0.00000 0.24657 0.00000 0.00000 0.79362
|
|
9 5PZ 0.00000 0.00000 1.02140 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.01873 0.00000 0.00000
|
|
11 6D+1 0.04337 0.00000 0.00000 -0.04486 0.00000
|
|
12 6D-1 0.00000 0.04337 0.00000 0.00000 -0.04486
|
|
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 N 1S 0.00000 0.00000 -0.00866 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.08881 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 -0.32791 0.00000 0.00000
|
|
18 4PX 0.43058 0.00000 0.00000 -0.39154 0.00000
|
|
19 4PY 0.00000 0.43058 0.00000 0.00000 -0.39154
|
|
20 4PZ 0.00000 0.00000 -0.10671 0.00000 0.00000
|
|
21 5PX 0.27108 0.00000 0.00000 -0.68234 0.00000
|
|
22 5PY 0.00000 0.27108 0.00000 0.00000 -0.68234
|
|
23 5PZ 0.00000 0.00000 -0.06705 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00854 0.00000 0.00000
|
|
25 6D+1 -0.03950 0.00000 0.00000 -0.00386 0.00000
|
|
26 6D-1 0.00000 -0.03950 0.00000 0.00000 -0.00386
|
|
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
|
|
29 3 H 1S 0.00000 0.00000 0.07185 0.00000 0.00000
|
|
30 2S 0.00000 0.00000 2.32183 0.00000 0.00000
|
|
31 3PX 0.01719 0.00000 0.00000 0.04148 0.00000
|
|
32 3PY 0.00000 0.01719 0.00000 0.00000 0.04148
|
|
33 3PZ 0.00000 0.00000 0.02185 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.34318 0.67129 0.67129 0.74660 0.87440
|
|
1 1 C 1S 0.03189 0.00000 0.00000 -0.07371 0.00587
|
|
2 2S 0.06843 0.00000 0.00000 0.05487 0.13216
|
|
3 3S -2.24772 0.00000 0.00000 -1.50661 2.13922
|
|
4 4PX 0.00000 -0.99661 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.99661 0.00000 0.00000
|
|
6 4PZ 0.00021 0.00000 0.00000 0.01319 0.76185
|
|
7 5PX 0.00000 1.03164 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 1.03164 0.00000 0.00000
|
|
9 5PZ -2.51527 0.00000 0.00000 -2.46980 -1.28853
|
|
10 6D 0 -0.04814 0.00000 0.00000 -0.43341 0.09920
|
|
11 6D+1 0.00000 -0.02916 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.02916 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 N 1S -0.11346 0.00000 0.00000 -0.03480 0.05418
|
|
16 2S 0.05735 0.00000 0.00000 0.13195 -0.10552
|
|
17 3S 3.07401 0.00000 0.00000 2.50586 -0.46898
|
|
18 4PX 0.00000 -0.06172 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.06172 0.00000 0.00000
|
|
20 4PZ -0.11827 0.00000 0.00000 0.33954 -0.27408
|
|
21 5PX 0.00000 0.02022 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.02022 0.00000 0.00000
|
|
23 5PZ -1.11215 0.00000 0.00000 -1.10631 1.51260
|
|
24 6D 0 0.06561 0.00000 0.00000 0.11234 0.04836
|
|
25 6D+1 0.00000 0.08341 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.08341 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
|
|
29 3 H 1S 0.42183 0.00000 0.00000 -0.91443 -0.29467
|
|
30 2S -1.26068 0.00000 0.00000 -0.30723 -1.27826
|
|
31 3PX 0.00000 -0.04475 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 -0.04475 0.00000 0.00000
|
|
33 3PZ 0.01602 0.00000 0.00000 0.23646 -0.16201
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.93259 1.05108 1.05108 1.30410 1.32960
|
|
1 1 C 1S 0.00579 0.00000 0.00000 -0.04169 0.00000
|
|
2 2S -1.56841 0.00000 0.00000 0.47300 0.00000
|
|
3 3S 2.41425 0.00000 0.00000 -0.75218 0.00000
|
|
4 4PX 0.00000 0.00000 0.21714 0.00000 0.04160
|
|
5 4PY 0.00000 0.21714 0.00000 0.00000 0.00000
|
|
6 4PZ 0.21223 0.00000 0.00000 0.53510 0.00000
|
|
7 5PX 0.00000 0.00000 -0.66955 0.00000 0.39309
|
|
8 5PY 0.00000 -0.66955 0.00000 0.00000 0.00000
|
|
9 5PZ -1.50727 0.00000 0.00000 0.63923 0.00000
|
|
10 6D 0 0.22363 0.00000 0.00000 -0.32964 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.28767 0.00000 0.61061
|
|
12 6D-1 0.00000 -0.28767 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 N 1S -0.05243 0.00000 0.00000 0.05907 0.00000
|
|
16 2S 0.10964 0.00000 0.00000 -0.31667 0.00000
|
|
17 3S 0.36917 0.00000 0.00000 -0.07875 0.00000
|
|
18 4PX 0.00000 0.00000 -0.94032 0.00000 -0.30317
|
|
19 4PY 0.00000 -0.94032 0.00000 0.00000 0.00000
|
|
20 4PZ 0.22491 0.00000 0.00000 0.70096 0.00000
|
|
21 5PX 0.00000 0.00000 1.37158 0.00000 -0.25467
|
|
22 5PY 0.00000 1.37158 0.00000 0.00000 0.00000
|
|
23 5PZ -0.52926 0.00000 0.00000 -0.41902 0.00000
|
|
24 6D 0 -0.08248 0.00000 0.00000 0.18752 0.00000
|
|
25 6D+1 0.00000 0.00000 -0.00444 0.00000 -0.11119
|
|
26 6D-1 0.00000 -0.00444 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
|
|
29 3 H 1S -0.11198 0.00000 0.00000 0.92514 0.00000
|
|
30 2S -1.85192 0.00000 0.00000 0.10923 0.00000
|
|
31 3PX 0.00000 0.00000 -0.06807 0.00000 -0.59342
|
|
32 3PY 0.00000 -0.06807 0.00000 0.00000 0.00000
|
|
33 3PZ -0.29109 0.00000 0.00000 -0.23153 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.32960 1.33060 1.33060 1.68704 2.00565
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.47316 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -2.81981 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.28899
|
|
5 4PY 0.04160 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.25191 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.23117
|
|
8 5PY 0.39309 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -3.37329 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.62113 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.68116
|
|
12 6D-1 0.61061 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.93962 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.93962 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.00000 -0.03198 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 -1.68791 0.00000
|
|
17 3S 0.00000 0.00000 0.00000 6.17236 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.34141
|
|
19 4PY -0.30317 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.39518 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.20268
|
|
22 5PY -0.25467 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -1.64871 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 -0.13913 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.39591
|
|
26 6D-1 -0.11119 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.20403 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.20403 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 -0.03629 0.00000
|
|
30 2S 0.00000 0.00000 0.00000 -1.22676 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.94943
|
|
32 3PY -0.59342 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.02757 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.00565 2.18817 2.18817 2.39249 2.89471
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.06504 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.92467 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.19182 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.34810
|
|
5 4PY -0.28899 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.88507 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.21610
|
|
8 5PY -0.23117 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.77341 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.12574 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 1.21901
|
|
12 6D-1 0.68116 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.39679 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.39679 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.00000 -0.02713 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 -1.05723 0.00000
|
|
17 3S 0.00000 0.00000 0.00000 2.07722 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.26847
|
|
19 4PY -0.34141 0.00000 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.39730 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.51186
|
|
22 5PY 0.20268 0.00000 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 -0.91348 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.21233 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 1.21764
|
|
26 6D-1 -0.39591 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.99935 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.99935 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.44222 0.00000
|
|
30 2S 0.00000 0.00000 0.00000 0.13468 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.54180
|
|
32 3PY 0.94943 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 1.24197 0.00000
|
|
31 32 33
|
|
V V V
|
|
Eigenvalues -- 2.89471 3.17573 3.43586
|
|
1 1 C 1S 0.00000 -0.09899 0.09820
|
|
2 2S 0.00000 -1.45936 -0.97133
|
|
3 3S 0.00000 -1.67201 -1.64124
|
|
4 4PX 0.00000 0.00000 0.00000
|
|
5 4PY 0.34810 0.00000 0.00000
|
|
6 4PZ 0.00000 -1.34529 0.40429
|
|
7 5PX 0.00000 0.00000 0.00000
|
|
8 5PY 0.21610 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.22983 1.16012
|
|
10 6D 0 0.00000 -0.46086 -2.30808
|
|
11 6D+1 0.00000 0.00000 0.00000
|
|
12 6D-1 1.21901 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 -0.06946 0.10869
|
|
16 2S 0.00000 -0.38675 1.59975
|
|
17 3S 0.00000 3.45139 -0.71609
|
|
18 4PX 0.00000 0.00000 0.00000
|
|
19 4PY -0.26847 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.57195 -1.01139
|
|
21 5PX 0.00000 0.00000 0.00000
|
|
22 5PY -0.51186 0.00000 0.00000
|
|
23 5PZ 0.00000 -1.68878 0.20273
|
|
24 6D 0 0.00000 1.39363 0.20136
|
|
25 6D+1 0.00000 0.00000 0.00000
|
|
26 6D-1 1.21764 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 -0.02214 2.33096
|
|
30 2S 0.00000 -0.35309 0.93593
|
|
31 3PX 0.00000 0.00000 0.00000
|
|
32 3PY 0.54180 0.00000 0.00000
|
|
33 3PZ 0.00000 -0.08021 1.44606
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03392
|
|
2 2S -0.06109 0.15828
|
|
3 3S -0.04822 0.09368 0.07347
|
|
4 4PX 0.00000 0.00000 0.00000 0.16215
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215
|
|
6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929
|
|
9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000
|
|
10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747
|
|
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 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000
|
|
16 2S -0.02078 0.03019 0.01765 0.00000 0.00000
|
|
17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339
|
|
20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916
|
|
23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000
|
|
24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591
|
|
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
|
|
29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000
|
|
30 2S 0.00024 0.00335 0.01742 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.21893
|
|
7 5PX 0.00000 0.06080
|
|
8 5PY 0.00000 0.00000 0.06080
|
|
9 5PZ 0.01498 0.00000 0.00000 0.00980
|
|
10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083
|
|
11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01069 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 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668
|
|
16 2S 0.06510 0.00000 0.00000 0.02302 0.01056
|
|
17 3S 0.02480 0.00000 0.00000 0.02816 0.00998
|
|
18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000
|
|
20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085
|
|
21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000
|
|
23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229
|
|
24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029
|
|
25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00974 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
|
|
29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542
|
|
30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123
|
|
31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000
|
|
33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059
|
|
11 12 13 14 15
|
|
11 6D+1 0.00188
|
|
12 6D-1 0.00000 0.00188
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647
|
|
18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251
|
|
21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00171 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
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115
|
|
16 17 18 19 20
|
|
16 2S 0.21177
|
|
17 3S 0.21057 0.22498
|
|
18 4PX 0.00000 0.00000 0.18540
|
|
19 4PY 0.00000 0.00000 0.00000 0.18540
|
|
20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045
|
|
21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000
|
|
23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899
|
|
24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085
|
|
25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01701 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
|
|
29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301
|
|
30 2S 0.00471 0.01447 0.00000 0.00000 0.04637
|
|
31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000
|
|
33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423
|
|
21 22 23 24 25
|
|
21 5PX 0.07349
|
|
22 5PY 0.00000 0.07349
|
|
23 5PZ 0.00000 0.00000 0.10366
|
|
24 6D 0 0.00000 0.00000 -0.01119 0.00167
|
|
25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156
|
|
26 6D-1 0.00000 -0.01071 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
|
|
29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000
|
|
30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000
|
|
31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068
|
|
32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00156
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.17382
|
|
30 2S 0.00000 0.00000 0.00000 0.03887 0.01354
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245
|
|
31 32 33
|
|
31 3PX 0.00030
|
|
32 3PY 0.00000 0.00030
|
|
33 3PZ 0.00000 0.00000 0.00167
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03392
|
|
2 2S -0.06109 0.15828
|
|
3 3S -0.04822 0.09368 0.07347
|
|
4 4PX 0.00000 0.00000 0.00000 0.16215
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215
|
|
6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929
|
|
9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000
|
|
10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747
|
|
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 N 1S 0.01053 -0.01869 -0.00745 0.00000 0.00000
|
|
16 2S -0.02078 0.03019 0.01765 0.00000 0.00000
|
|
17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339
|
|
20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916
|
|
23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000
|
|
24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591
|
|
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
|
|
29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000
|
|
30 2S 0.00024 0.00335 0.01742 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692
|
|
33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.21893
|
|
7 5PX 0.00000 0.06080
|
|
8 5PY 0.00000 0.00000 0.06080
|
|
9 5PZ 0.01498 0.00000 0.00000 0.00980
|
|
10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083
|
|
11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01069 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 N 1S -0.03413 0.00000 0.00000 -0.00613 -0.00668
|
|
16 2S 0.06510 0.00000 0.00000 0.02302 0.01056
|
|
17 3S 0.02480 0.00000 0.00000 0.02816 0.00998
|
|
18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000
|
|
20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085
|
|
21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000
|
|
23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229
|
|
24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029
|
|
25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.00974 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
|
|
29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542
|
|
30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123
|
|
31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000
|
|
33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059
|
|
11 12 13 14 15
|
|
11 6D+1 0.00188
|
|
12 6D-1 0.00000 0.00188
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04224
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647
|
|
18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251
|
|
21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00171 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
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115
|
|
16 17 18 19 20
|
|
16 2S 0.21177
|
|
17 3S 0.21057 0.22498
|
|
18 4PX 0.00000 0.00000 0.18540
|
|
19 4PY 0.00000 0.00000 0.00000 0.18540
|
|
20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045
|
|
21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000
|
|
23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899
|
|
24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085
|
|
25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01701 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
|
|
29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301
|
|
30 2S 0.00471 0.01447 0.00000 0.00000 0.04637
|
|
31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000
|
|
33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423
|
|
21 22 23 24 25
|
|
21 5PX 0.07349
|
|
22 5PY 0.00000 0.07349
|
|
23 5PZ 0.00000 0.00000 0.10366
|
|
24 6D 0 0.00000 0.00000 -0.01119 0.00167
|
|
25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156
|
|
26 6D-1 0.00000 -0.01071 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
|
|
29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000
|
|
30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000
|
|
31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068
|
|
32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00156
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.17382
|
|
30 2S 0.00000 0.00000 0.00000 0.03887 0.01354
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245
|
|
31 32 33
|
|
31 3PX 0.00030
|
|
32 3PY 0.00000 0.00030
|
|
33 3PZ 0.00000 0.00000 0.00167
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06784
|
|
2 2S -0.02519 0.31657
|
|
3 3S -0.01732 0.14997 0.14693
|
|
4 4PX 0.00000 0.00000 0.00000 0.32431
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.32431
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10540 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10540
|
|
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 N 1S 0.00000 -0.00135 -0.00102 0.00000 0.00000
|
|
16 2S -0.00106 0.01542 0.01309 0.00000 0.00000
|
|
17 3S -0.00128 -0.00219 0.01284 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.04986 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04986
|
|
20 4PZ -0.00588 0.07067 0.00651 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.06914 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06914
|
|
23 5PZ -0.00955 0.07378 0.00557 0.00000 0.00000
|
|
24 6D 0 -0.00130 0.00632 0.00045 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00913 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00913
|
|
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
|
|
29 3 H 1S -0.00579 0.06972 0.09560 0.00000 0.00000
|
|
30 2S 0.00004 0.00322 0.02596 0.00000 0.00000
|
|
31 3PX 0.00000 0.00000 0.00000 0.00327 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00327
|
|
33 3PZ -0.00187 0.01133 0.00525 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.43786
|
|
7 5PX 0.00000 0.12159
|
|
8 5PY 0.00000 0.00000 0.12159
|
|
9 5PZ 0.01590 0.00000 0.00000 0.01961
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
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 N 1S -0.00474 0.00000 0.00000 -0.00138 -0.00204
|
|
16 2S 0.04664 0.00000 0.00000 0.02384 0.00917
|
|
17 3S 0.01621 0.00000 0.00000 0.03607 0.00411
|
|
18 4PX 0.00000 0.04458 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.04458 0.00000 0.00000
|
|
20 4PZ 0.11544 0.00000 0.00000 -0.00244 -0.00042
|
|
21 5PX 0.00000 0.08393 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.08393 0.00000 0.00000
|
|
23 5PZ 0.02745 0.00000 0.00000 0.00336 0.00046
|
|
24 6D 0 0.00672 0.00000 0.00000 0.00022 0.00001
|
|
25 6D+1 0.00000 0.00295 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00295 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
|
|
29 3 H 1S 0.12242 0.00000 0.00000 0.03317 0.00442
|
|
30 2S 0.02091 0.00000 0.00000 0.00222 0.00019
|
|
31 3PX 0.00000 0.00253 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00253 0.00000 0.00000
|
|
33 3PZ 0.00762 0.00000 0.00000 0.00004 0.00017
|
|
11 12 13 14 15
|
|
11 6D+1 0.00376
|
|
12 6D-1 0.00000 0.00376
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08447
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03595
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03870
|
|
18 4PX 0.01273 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.01273 0.00000 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00796 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00796 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 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00143 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
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 3PX -0.00069 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 -0.00069 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.42355
|
|
17 3S 0.33490 0.44996
|
|
18 4PX 0.00000 0.00000 0.37080
|
|
19 4PY 0.00000 0.00000 0.00000 0.37080
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.58090
|
|
21 5PX 0.00000 0.00000 0.12190 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.12190 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.17648
|
|
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
|
|
29 3 H 1S -0.00024 -0.00132 0.00000 0.00000 -0.00091
|
|
30 2S 0.00091 0.00673 0.00000 0.00000 -0.00659
|
|
31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
33 3PZ -0.00002 -0.00040 0.00000 0.00000 0.00010
|
|
21 22 23 24 25
|
|
21 5PX 0.14697
|
|
22 5PY 0.00000 0.14697
|
|
23 5PZ 0.00000 0.00000 0.20732
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00334
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00312
|
|
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
|
|
29 3 H 1S 0.00000 0.00000 -0.00748 -0.00010 0.00000
|
|
30 2S 0.00000 0.00000 -0.01790 -0.00030 0.00000
|
|
31 3PX 0.00032 0.00000 0.00000 0.00000 0.00001
|
|
32 3PY 0.00000 0.00032 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00080 0.00002 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00312
|
|
27 6D+2 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.34764
|
|
30 2S 0.00000 0.00000 0.00000 0.05324 0.02708
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33
|
|
31 3PX 0.00059
|
|
32 3PY 0.00000 0.00059
|
|
33 3PZ 0.00000 0.00000 0.00333
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99865 0.99933 0.99933 0.00000
|
|
2 2S 0.68827 0.34414 0.34414 0.00000
|
|
3 3S 0.44384 0.22192 0.22192 0.00000
|
|
4 4PX 0.56110 0.28055 0.28055 0.00000
|
|
5 4PY 0.56110 0.28055 0.28055 0.00000
|
|
6 4PZ 0.81244 0.40622 0.40622 0.00000
|
|
7 5PX 0.36098 0.18049 0.18049 0.00000
|
|
8 5PY 0.36098 0.18049 0.18049 0.00000
|
|
9 5PZ 0.13060 0.06530 0.06530 0.00000
|
|
10 6D 0 0.01773 0.00887 0.00887 0.00000
|
|
11 6D+1 0.02518 0.01259 0.01259 0.00000
|
|
12 6D-1 0.02518 0.01259 0.01259 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 N 1S 1.99930 0.99965 0.99965 0.00000
|
|
16 2S 0.83023 0.41511 0.41511 0.00000
|
|
17 3S 0.81693 0.40846 0.40846 0.00000
|
|
18 4PX 0.59988 0.29994 0.29994 0.00000
|
|
19 4PY 0.59988 0.29994 0.29994 0.00000
|
|
20 4PZ 0.93385 0.46692 0.46692 0.00000
|
|
21 5PX 0.43021 0.21510 0.21510 0.00000
|
|
22 5PY 0.43021 0.21510 0.21510 0.00000
|
|
23 5PZ 0.46029 0.23015 0.23015 0.00000
|
|
24 6D 0 0.01539 0.00769 0.00769 0.00000
|
|
25 6D+1 0.01663 0.00832 0.00832 0.00000
|
|
26 6D-1 0.01663 0.00832 0.00832 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.71039 0.35519 0.35519 0.00000
|
|
30 2S 0.11570 0.05785 0.05785 0.00000
|
|
31 3PX 0.00603 0.00301 0.00301 0.00000
|
|
32 3PY 0.00603 0.00301 0.00301 0.00000
|
|
33 3PZ 0.02638 0.01319 0.01319 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.558122 1.023085 0.404855
|
|
2 N 1.023085 6.152363 -0.026038
|
|
3 H 0.404855 -0.026038 0.485712
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.013939 0.000000
|
|
2 N -0.149410 0.000000
|
|
3 H 0.135472 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.149410 0.000000
|
|
2 N -0.149410 0.000000
|
|
Electronic spatial extent (au): <R**2>= 49.2070
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.7142 YY= -11.7142 ZZ= -9.4822
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7440 YY= -0.7440 ZZ= 1.4880
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2220 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01
|
|
Symmetry A1 KE= 8.730403922720D+01
|
|
Symmetry A2 KE= 9.458904349830D-52
|
|
Symmetry B1 KE= 2.687488195009D+00
|
|
Symmetry B2 KE= 2.687488195009D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.603067 22.132262
|
|
2 O -11.297761 16.022421
|
|
3 O -1.236677 2.258124
|
|
4 O -0.807365 1.280815
|
|
5 O -0.577317 1.958398
|
|
6 O -0.492434 1.343744
|
|
7 O -0.492434 1.343744
|
|
8 V 0.181383 0.672607
|
|
9 V 0.189782 1.295802
|
|
10 V 0.189782 1.295802
|
|
11 V 0.343185 1.029544
|
|
12 V 0.671286 1.964216
|
|
13 V 0.671286 1.964216
|
|
14 V 0.746604 1.768888
|
|
15 V 0.874401 1.803576
|
|
16 V 0.932589 2.043602
|
|
17 V 1.051079 2.781572
|
|
18 V 1.051079 2.781572
|
|
19 V 1.304105 3.553804
|
|
20 V 1.329601 2.070401
|
|
21 V 1.329601 2.070401
|
|
22 V 1.330601 1.915010
|
|
23 V 1.330601 1.915010
|
|
24 V 1.687045 3.000374
|
|
25 V 2.005648 2.820718
|
|
26 V 2.005648 2.820718
|
|
27 V 2.188167 2.959404
|
|
28 V 2.188167 2.959404
|
|
29 V 2.392491 3.917291
|
|
30 V 2.894713 3.804969
|
|
31 V 2.894713 3.804969
|
|
32 V 3.175727 5.036042
|
|
33 V 3.435863 5.766018
|
|
Total kinetic energy from orbitals= 9.267901561722D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) 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 Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1
|
|
,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\Stat
|
|
e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944
|
|
\PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18
|
|
81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@
|
|
|
|
|
|
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE
|
|
ON A SUBJECT UNTIL HE WRITES UPON IT.
|
|
|
|
-- CICERO
|
|
Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019.
|