1814 lines
108 KiB
Plaintext
1814 lines
108 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NH2.inp
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Output=NH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7455.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7456.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
|
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|
trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
|
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|
including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
|
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|
used, copied, transmitted, or stored only in accord with that
|
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|
written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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|
RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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|
subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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|
Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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|
assistance to any competitor of Gaussian, Inc. The licensee
|
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|
of this program is prohibited from giving any competitor of
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|
Gaussian, Inc. access to this program. By using this program,
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|
the user acknowledges that Gaussian, Inc. is engaged in the
|
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|
business of creating and licensing software in the field of
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|
computational chemistry and represents and warrants to the
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|
licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:13:35 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 = 2
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N
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H 1 RBH
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H 1 RBH 2 HBH
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Variables:
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RBH 1.03128
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HBH 101.91771
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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= 14 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250
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NucSpn= 2 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 16:13:36 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 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.031285
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3 1 0 1.009056 0.000000 -0.212967
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 N 0.000000
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2 H 1.031285 0.000000
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3 H 1.031285 1.601985 0.000000
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Stoichiometry H2N(2)
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Framework group C2V[C2(N),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.144352
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2 1 0 0.000000 0.800992 -0.505232
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3 1 0 0.000000 -0.800992 -0.505232
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---------------------------------------------------------------------
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Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
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Leave Link 202 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 39 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 0.272785701268
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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 0.272785701268
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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 0.272785701268
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
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0.6124000000D-01 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268
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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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268
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0.5611000000D-01 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268
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0.8170000000D+00 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268
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0.2300000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.513656383558 -0.954749954440
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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 H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.513656383558 -0.954749954440
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.513656383558 -0.954749954440
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.513656383558 -0.954749954440
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.513656383558 -0.954749954440
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.513656383558 -0.954749954440
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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 16 S 1 bf 34 - 34 0.000000000000 -1.513656383558 -0.954749954440
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.513656383558 -0.954749954440
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.513656383558 -0.954749954440
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.513656383558 -0.954749954440
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 18 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 12 symmetry adapted basis functions of B2 symmetry.
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41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 7.5140656681 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 41 RedAO= T EigKep= 2.58D-03 NBF= 18 4 7 12
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NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
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Leave Link 302 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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.
|
||
|
Harris En= -55.5703716153633
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JPrj=0 DoOrth=F DoCkMO=F.
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|
Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
|
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Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2)
|
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|
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
|
||
|
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
|
||
|
(A1) (B1) (A2) (A1) (A1) (B2)
|
||
|
The electronic state of the initial guess is 2-B1.
|
||
|
Leave Link 401 at Fri Apr 5 16:13:36 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1235537.
|
||
|
IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
|
||
|
LenX= 33329397 LenY= 33327107
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -55.5421171150938
|
||
|
DIIS: error= 2.47D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -55.5421171150938 IErMin= 1 ErrMin= 2.47D-02
|
||
|
ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02
|
||
|
IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=4.53D-03 MaxDP=7.43D-02 OVMax= 7.57D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -55.5561702521108 Delta-E= -0.014053137017 Rises=F Damp=T
|
||
|
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -55.5561702521108 IErMin= 2 ErrMin= 1.13D-02
|
||
|
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 4.31D-02
|
||
|
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
|
||
|
Coeff-Com: -0.396D+00 0.140D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.352D+00 0.135D+01
|
||
|
Gap= 0.159 Goal= None Shift= 0.000
|
||
|
RMSDP=2.55D-03 MaxDP=4.63D-02 DE=-1.41D-02 OVMax= 1.08D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -55.5690669620358 Delta-E= -0.012896709925 Rises=F Damp=F
|
||
|
DIIS: error= 8.75D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -55.5690669620358 IErMin= 3 ErrMin= 8.75D-03
|
||
|
ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.65D-03
|
||
|
IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02
|
||
|
Coeff-Com: -0.173D+00 0.315D+00 0.858D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.158D+00 0.288D+00 0.871D+00
|
||
|
Gap= 0.150 Goal= None Shift= 0.000
|
||
|
RMSDP=1.52D-03 MaxDP=4.56D-02 DE=-1.29D-02 OVMax= 5.52D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -55.5701286431242 Delta-E= -0.001061681088 Rises=F Damp=F
|
||
|
DIIS: error= 1.86D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -55.5701286431242 IErMin= 4 ErrMin= 1.86D-03
|
||
|
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 7.45D-04
|
||
|
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
|
||
|
Coeff-Com: -0.227D-01 0.202D-01 0.261D+00 0.742D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00
|
||
|
Coeff: -0.223D-01 0.198D-01 0.258D+00 0.745D+00
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=4.85D-04 MaxDP=1.44D-02 DE=-1.06D-03 OVMax= 1.50D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -55.5702421906976 Delta-E= -0.000113547573 Rises=F Damp=F
|
||
|
DIIS: error= 2.85D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -55.5702421906976 IErMin= 5 ErrMin= 2.85D-04
|
||
|
ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.60D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
|
||
|
Coeff-Com: 0.617D-02-0.109D-01-0.405D-01-0.504D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.615D-02-0.108D-01-0.404D-01-0.503D-01 0.110D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=8.03D-05 MaxDP=1.39D-03 DE=-1.14D-04 OVMax= 1.33D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -55.5702458786746 Delta-E= -0.000003687977 Rises=F Damp=F
|
||
|
DIIS: error= 7.54D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -55.5702458786746 IErMin= 6 ErrMin= 7.54D-05
|
||
|
ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.59D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01
|
||
|
Coeff: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=2.61D-05 MaxDP=4.22D-04 DE=-3.69D-06 OVMax= 4.64D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -55.5702462908823 Delta-E= -0.000000412208 Rises=F Damp=F
|
||
|
DIIS: error= 1.31D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -55.5702462908823 IErMin= 7 ErrMin= 1.31D-05
|
||
|
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.45D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00
|
||
|
Coeff-Com: 0.125D+01
|
||
|
Coeff: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00
|
||
|
Coeff: 0.125D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=4.34D-06 MaxDP=6.88D-05 DE=-4.12D-07 OVMax= 1.16D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -55.5702463072673 Delta-E= -0.000000016385 Rises=F Damp=F
|
||
|
DIIS: error= 3.58D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -55.5702463072673 IErMin= 8 ErrMin= 3.58D-06
|
||
|
ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 5.19D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02
|
||
|
Coeff-Com: -0.200D+00 0.120D+01
|
||
|
Coeff: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02
|
||
|
Coeff: -0.200D+00 0.120D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=6.20D-07 MaxDP=1.29D-05 DE=-1.64D-08 OVMax= 1.74D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -55.5702463077344 Delta-E= -0.000000000467 Rises=F Damp=F
|
||
|
DIIS: error= 6.92D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -55.5702463077344 IErMin= 9 ErrMin= 6.92D-07
|
||
|
ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.65D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02
|
||
|
Coeff-Com: 0.193D-02-0.189D+00 0.118D+01
|
||
|
Coeff: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02
|
||
|
Coeff: 0.193D-02-0.189D+00 0.118D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=1.16D-07 MaxDP=2.23D-06 DE=-4.67D-10 OVMax= 3.29D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -55.5702463077559 Delta-E= -0.000000000022 Rises=F Damp=F
|
||
|
DIIS: error= 1.74D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -55.5702463077559 IErMin=10 ErrMin= 1.74D-07
|
||
|
ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 9.59D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03
|
||
|
Coeff-Com: 0.118D-01-0.449D-01-0.241D+00 0.127D+01
|
||
|
Coeff: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03
|
||
|
Coeff: 0.118D-01-0.449D-01-0.241D+00 0.127D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=3.36D-08 MaxDP=5.77D-07 DE=-2.15D-11 OVMax= 9.35D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -55.5702463077577 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 3.27D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -55.5702463077577 IErMin=11 ErrMin= 3.27D-08
|
||
|
ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 6.78D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03
|
||
|
Coeff-Com: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01
|
||
|
Coeff: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03
|
||
|
Coeff: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=8.66D-09 MaxDP=1.00D-07 DE=-1.83D-12 OVMax= 1.67D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -55.5702463078 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.87D-08 -V/T= 2.0023
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.544167982315D+01 PE=-1.454772681383D+02 EE= 2.695127633925D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Apr 5 16:13:37 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 41
|
||
|
NBasis= 41 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
||
|
NROrb= 41 NOA= 5 NOB= 4 NVA= 36 NVB= 37
|
||
|
Singles contribution to E2= -0.2847340040D-02
|
||
|
Leave Link 801 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 33354454
|
||
|
LASXX= 40559 LTotXX= 40559 LenRXX= 85709
|
||
|
LTotAB= 45150 MaxLAS= 141655 LenRXY= 0
|
||
|
NonZer= 126268 LenScr= 720896 LnRSAI= 141655
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1669156
|
||
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 4 LenV= 33354454
|
||
|
LASXX= 33954 LTotXX= 33954 LenRXX= 63008
|
||
|
LTotAB= 29054 MaxLAS= 113324 LenRXY= 0
|
||
|
NonZer= 96962 LenScr= 720896 LnRSAI= 113324
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1618124
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(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 = 0.7846834979D-02 E2= -0.2459614266D-01
|
||
|
alpha-beta T2 = 0.3767606565D-01 E2= -0.1223560068D+00
|
||
|
beta-beta T2 = 0.3493322653D-02 E2= -0.1101791917D-01
|
||
|
ANorm= 0.1024908431D+01
|
||
|
E2 = -0.1608174087D+00 EUMP2 = -0.55731063716431D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.55570246308D+02 E(PMP2)= -0.55731063716D+02
|
||
|
Leave Link 804 at Fri Apr 5 16:13:37 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296.
|
||
|
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= 861 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= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
MP4(R+Q)= 0.19049434D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.1256538D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1581419287
|
||
|
E3= -0.16337116D-01 EROMP3= -0.55747400832D+02
|
||
|
E4(SDQ)= -0.20623712D-02 ROMP4(SDQ)= -0.55749463204D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.15809514 E(Corr)= -55.728341445
|
||
|
NORM(A)= 0.10239356D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4795227D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1607581127
|
||
|
DE(Corr)= -0.17413437 E(CORR)= -55.744380677 Delta=-1.60D-02
|
||
|
NORM(A)= 0.10247677D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3112367D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1682719124
|
||
|
DE(Corr)= -0.17476545 E(CORR)= -55.745011760 Delta=-6.31D-04
|
||
|
NORM(A)= 0.10276983D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 8.1817094D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1906921106
|
||
|
DE(Corr)= -0.17667160 E(CORR)= -55.746917910 Delta=-1.91D-03
|
||
|
NORM(A)= 0.10399830D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 7.5231497D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1786023901
|
||
|
DE(Corr)= -0.18259784 E(CORR)= -55.752844151 Delta=-5.93D-03
|
||
|
NORM(A)= 0.10328841D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 9.1426723D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798418087
|
||
|
DE(Corr)= -0.17948746 E(CORR)= -55.749733767 Delta= 3.11D-03
|
||
|
NORM(A)= 0.10336125D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 8.9040681D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798247759
|
||
|
DE(Corr)= -0.17982827 E(CORR)= -55.750074573 Delta=-3.41D-04
|
||
|
NORM(A)= 0.10336023D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 2.7215384D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798213518
|
||
|
DE(Corr)= -0.17982368 E(CORR)= -55.750069988 Delta= 4.58D-06
|
||
|
NORM(A)= 0.10335976D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1254410D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798217552
|
||
|
DE(Corr)= -0.17982143 E(CORR)= -55.750067742 Delta= 2.25D-06
|
||
|
NORM(A)= 0.10335975D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 5.4597015D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798221185
|
||
|
DE(Corr)= -0.17982179 E(CORR)= -55.750068097 Delta=-3.55D-07
|
||
|
NORM(A)= 0.10335977D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 2.1252923D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798221289
|
||
|
DE(Corr)= -0.17982199 E(CORR)= -55.750068294 Delta=-1.97D-07
|
||
|
NORM(A)= 0.10335980D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 9.7765916D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1798220887
|
||
|
DE(Corr)= -0.17982208 E(CORR)= -55.750068387 Delta=-9.27D-08
|
||
|
NORM(A)= 0.10335980D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-9.27D-08 Conv= 1.00D-07 ErrA1= 9.78D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.92D-02
|
||
|
Time for triples= 15.87 seconds.
|
||
|
T4(CCSD)= -0.41690846D-02
|
||
|
T5(CCSD)= 0.12603948D-03
|
||
|
CCSD(T)= -0.55754111432D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 16:14:42 2019, MaxMem= 33554432 cpu: 19.0
|
||
|
(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 (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
|
||
|
(B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
|
||
|
(A1) (B1) (A2) (A1) (A1) (B2)
|
||
|
The electronic state is 2-B1.
|
||
|
Alpha occ. eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420
|
||
|
Alpha virt. eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774
|
||
|
Alpha virt. eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917
|
||
|
Alpha virt. eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999
|
||
|
Alpha virt. eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481
|
||
|
Alpha virt. eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576
|
||
|
Alpha virt. eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773
|
||
|
Alpha virt. eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272
|
||
|
Alpha virt. eigenvalues -- 3.46725
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420
|
||
|
1 1 N 1S 0.99749 -0.19555 0.00000 -0.08099 0.00000
|
||
|
2 2S 0.01681 0.42252 0.00000 0.18772 0.00000
|
||
|
3 3S -0.01057 0.34263 0.00000 0.35780 0.00000
|
||
|
4 4S -0.00409 0.00846 0.00000 0.10350 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.63428
|
||
|
6 5PY 0.00000 0.00000 0.46204 0.00000 0.00000
|
||
|
7 5PZ -0.00227 -0.10176 0.00000 0.51151 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46246
|
||
|
9 6PY 0.00000 0.00000 0.19708 0.00000 0.00000
|
||
|
10 6PZ 0.00229 0.00273 0.00000 0.32799 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05826
|
||
|
12 7PY 0.00000 0.00000 0.00097 0.00000 0.00000
|
||
|
13 7PZ 0.00075 -0.00236 0.00000 0.04405 0.00000
|
||
|
14 8D 0 0.00021 0.00430 0.00000 -0.01899 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01958
|
||
|
16 8D-1 0.00000 0.00000 -0.03544 0.00000 0.00000
|
||
|
17 8D+2 -0.00054 -0.00596 0.00000 0.00552 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00006 -0.00485 0.00000 -0.01793 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02804
|
||
|
21 9D-1 0.00000 0.00000 0.01673 0.00000 0.00000
|
||
|
22 9D+2 0.00046 0.01185 0.00000 -0.00416 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00008 0.22580 0.33288 -0.18646 0.00000
|
||
|
25 2S 0.00463 0.01487 0.14119 -0.08869 0.00000
|
||
|
26 3S 0.00050 0.00143 0.01018 -0.01023 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01889
|
||
|
28 4PY 0.00060 -0.03209 -0.01424 0.01961 0.00000
|
||
|
29 4PZ -0.00045 0.01931 0.02471 0.00393 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00304
|
||
|
31 5PY -0.00141 -0.00179 -0.01139 0.00593 0.00000
|
||
|
32 5PZ 0.00129 -0.00474 0.00537 0.00939 0.00000
|
||
|
33 3 H 1S 0.00008 0.22580 -0.33288 -0.18646 0.00000
|
||
|
34 2S 0.00463 0.01487 -0.14119 -0.08869 0.00000
|
||
|
35 3S 0.00050 0.00143 -0.01018 -0.01023 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01889
|
||
|
37 4PY -0.00060 0.03209 -0.01424 -0.01961 0.00000
|
||
|
38 4PZ -0.00045 0.01931 -0.02471 0.00393 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00304
|
||
|
40 5PY 0.00141 0.00179 -0.01139 -0.00593 0.00000
|
||
|
41 5PZ 0.00129 -0.00474 -0.00537 0.00939 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774
|
||
|
1 1 N 1S -0.02967 0.00000 -0.00672 0.00000 0.06003
|
||
|
2 2S 0.05014 0.00000 -0.04956 0.00000 -0.22085
|
||
|
3 3S 0.34705 0.00000 0.47945 0.00000 0.42144
|
||
|
4 4S 1.84237 0.00000 2.91499 0.00000 4.50937
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
|
||
|
6 5PY 0.00000 -0.06823 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.05236 0.00000 0.16612 0.00000 0.06069
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.21485 0.00000
|
||
|
9 6PY 0.00000 -0.18489 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.17143 0.00000 -0.01835 0.00000 -0.36527
|
||
|
11 7PX 0.00000 0.00000 0.00000 1.36759 0.00000
|
||
|
12 7PY 0.00000 -0.96071 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.29658 0.00000 -1.86337 0.00000 -0.22025
|
||
|
14 8D 0 0.00242 0.00000 -0.01863 0.00000 0.01306
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.02333 0.00000
|
||
|
16 8D-1 0.00000 0.00100 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00118 0.00000 0.00388 0.00000 -0.00211
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00003 0.00000 0.09581 0.00000 -0.06848
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.10567 0.00000
|
||
|
21 9D-1 0.00000 0.03641 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.02642 0.00000 -0.05217 0.00000 -0.09705
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00927 -0.00623 -0.03303 0.00000 0.00639
|
||
|
25 2S -0.47447 0.48263 -1.23593 0.00000 -1.22930
|
||
|
26 3S -1.05530 3.21314 -0.68234 0.00000 -1.10547
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00735 0.00000
|
||
|
28 4PY -0.00337 0.00242 0.02579 0.00000 0.02497
|
||
|
29 4PZ 0.00194 -0.00529 -0.01540 0.00000 -0.01768
|
||
|
30 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000
|
||
|
31 5PY 0.08775 -0.11645 0.18833 0.00000 0.39148
|
||
|
32 5PZ -0.08338 0.12614 0.00041 0.00000 -0.49161
|
||
|
33 3 H 1S -0.00927 0.00623 -0.03303 0.00000 0.00639
|
||
|
34 2S -0.47447 -0.48263 -1.23593 0.00000 -1.22930
|
||
|
35 3S -1.05530 -3.21314 -0.68234 0.00000 -1.10547
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00735 0.00000
|
||
|
37 4PY 0.00337 0.00242 -0.02579 0.00000 -0.02497
|
||
|
38 4PZ 0.00194 0.00529 -0.01540 0.00000 -0.01768
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.26034 0.00000
|
||
|
40 5PY -0.08775 -0.11645 -0.18833 0.00000 -0.39148
|
||
|
41 5PZ -0.08338 -0.12614 0.00041 0.00000 -0.49161
|
||
|
11 12 13 14 15
|
||
|
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917
|
||
|
1 1 N 1S 0.00000 0.00000 -0.02788 0.00000 -0.00009
|
||
|
2 2S 0.00000 0.00000 0.03939 0.00000 0.02135
|
||
|
3 3S 0.00000 0.00000 0.28487 0.00000 -0.19032
|
||
|
4 4S 0.00000 0.00000 3.04041 0.00000 2.87751
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.11123 0.29050 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.12576 0.00000 -0.20017
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.47592 0.21522 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.19281 0.00000 -0.89703
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 3.15372 -0.04085 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.54538 0.00000 -1.36279
|
||
|
14 8D 0 0.00000 0.00000 0.03382 0.00000 -0.02638
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.01914 0.01299 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.03356 0.00000 -0.02107
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.05215 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.16553 0.00000 0.20267
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.19911 -0.05971 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.14508 0.00000 0.11275
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.21949 0.00000
|
||
|
24 2 H 1S -0.11220 -0.10276 -0.10379 0.00000 -0.04648
|
||
|
25 2S -2.35379 -0.25800 -1.77327 0.00000 -1.43007
|
||
|
26 3S -3.02639 1.01320 -0.29323 0.00000 -0.36127
|
||
|
27 4PX 0.00000 0.00000 0.00000 -0.00703 0.00000
|
||
|
28 4PY 0.02533 0.00562 0.00206 0.00000 0.03766
|
||
|
29 4PZ -0.01357 0.00208 -0.02031 0.00000 -0.00253
|
||
|
30 5PX 0.00000 0.00000 0.00000 1.17904 0.00000
|
||
|
31 5PY 0.40869 -0.54770 -0.55418 0.00000 0.26000
|
||
|
32 5PZ -0.37727 0.60637 -0.32491 0.00000 0.86657
|
||
|
33 3 H 1S 0.11220 0.10276 -0.10379 0.00000 -0.04648
|
||
|
34 2S 2.35379 0.25800 -1.77327 0.00000 -1.43007
|
||
|
35 3S 3.02639 -1.01320 -0.29323 0.00000 -0.36127
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00703 0.00000
|
||
|
37 4PY 0.02533 0.00562 -0.00206 0.00000 -0.03766
|
||
|
38 4PZ 0.01357 -0.00208 -0.02031 0.00000 -0.00253
|
||
|
39 5PX 0.00000 0.00000 0.00000 -1.17904 0.00000
|
||
|
40 5PY 0.40869 -0.54770 0.55418 0.00000 -0.26000
|
||
|
41 5PZ 0.37727 -0.60637 -0.32491 0.00000 0.86657
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
||
|
Eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999
|
||
|
1 1 N 1S 0.00000 0.00000 -0.13048 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.02632 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 4.62981 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 5.33983 0.00000 0.00000
|
||
|
5 5PX -0.14002 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.09469 0.00000 -0.17575 0.28562
|
||
|
7 5PZ 0.00000 0.00000 -0.17392 0.00000 0.00000
|
||
|
8 6PX -0.86487 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.54792 0.00000 -2.76423 0.39933
|
||
|
10 6PZ 0.00000 0.00000 -1.10205 0.00000 0.00000
|
||
|
11 7PX -0.86278 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 1.87750 0.00000 -2.11077 -0.43961
|
||
|
13 7PZ 0.00000 0.00000 -0.84293 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00864 0.00000 0.00000
|
||
|
15 8D+1 -0.02915 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.03597 0.00000 0.04736 0.03585
|
||
|
17 8D+2 0.00000 0.00000 -0.01105 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.05512 0.00000 0.00000
|
||
|
20 9D+1 0.11356 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.02685 0.00000 0.48987 0.94769
|
||
|
22 9D+2 0.00000 0.00000 -0.09256 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.04032 -0.09605 0.01977 -0.31117
|
||
|
25 2S 0.00000 0.17673 -3.95400 8.96562 0.06042
|
||
|
26 3S 0.00000 -1.07812 -0.81165 1.48097 -0.12534
|
||
|
27 4PX -0.00490 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.03423 0.01304 -0.02676 -0.04593
|
||
|
29 4PZ 0.00000 0.00688 -0.00946 0.06202 0.07570
|
||
|
30 5PX 1.17476 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 -1.65241 1.43863 -3.56665 0.52041
|
||
|
32 5PZ 0.00000 -1.13693 -1.26773 1.63198 -0.82097
|
||
|
33 3 H 1S 0.00000 -0.04032 -0.09605 -0.01977 0.31117
|
||
|
34 2S 0.00000 -0.17673 -3.95400 -8.96562 -0.06042
|
||
|
35 3S 0.00000 1.07812 -0.81165 -1.48097 0.12534
|
||
|
36 4PX -0.00490 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.03423 -0.01304 -0.02676 -0.04593
|
||
|
38 4PZ 0.00000 -0.00688 -0.00946 -0.06202 -0.07570
|
||
|
39 5PX 1.17476 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 -1.65241 -1.43863 -3.56665 0.52041
|
||
|
41 5PZ 0.00000 1.13693 -1.26773 -1.63198 0.82097
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481
|
||
|
1 1 N 1S 0.02142 0.00000 0.00000 -0.02019 0.00668
|
||
|
2 2S -0.10441 0.00000 0.00000 0.00486 -0.38038
|
||
|
3 3S -0.20588 0.00000 0.00000 0.99417 2.12380
|
||
|
4 4S 2.51646 0.00000 0.00000 1.53290 2.53088
|
||
|
5 5PX 0.00000 -0.20039 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.00676 0.00000 0.00000 0.15164 0.52306
|
||
|
8 6PX 0.00000 -0.34039 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.09143 0.00000 0.00000 0.06860 -1.13426
|
||
|
11 7PX 0.00000 -0.73813 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -1.03236 0.00000 0.00000 0.26676 -0.68980
|
||
|
14 8D 0 -0.00822 0.00000 0.00000 0.02241 0.02985
|
||
|
15 8D+1 0.00000 -0.03035 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00394 0.00000 0.00000 -0.01731 -0.16869
|
||
|
18 8D-2 0.00000 0.00000 -0.02963 0.00000 0.00000
|
||
|
19 9D 0 0.42716 0.00000 0.00000 -1.38386 0.34189
|
||
|
20 9D+1 0.00000 1.28656 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.99691 0.00000 0.00000 -0.65087 0.67358
|
||
|
23 9D-2 0.00000 0.00000 1.53525 0.00000 0.00000
|
||
|
24 2 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633
|
||
|
25 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184
|
||
|
26 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433
|
||
|
27 4PX 0.00000 0.00085 -0.00217 0.00000 0.00000
|
||
|
28 4PY 0.04165 0.00000 0.00000 0.04750 0.31388
|
||
|
29 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807
|
||
|
30 5PX 0.00000 0.80733 -1.05415 0.00000 0.00000
|
||
|
31 5PY -0.33263 0.00000 0.00000 -0.29459 0.59861
|
||
|
32 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094
|
||
|
33 3 H 1S 0.23584 0.00000 0.00000 0.13823 0.69633
|
||
|
34 2S -1.54035 0.00000 0.00000 -1.23616 -2.40184
|
||
|
35 3S -0.24439 0.00000 0.00000 -0.15627 -0.23433
|
||
|
36 4PX 0.00000 0.00085 0.00217 0.00000 0.00000
|
||
|
37 4PY -0.04165 0.00000 0.00000 -0.04750 -0.31388
|
||
|
38 4PZ -0.02337 0.00000 0.00000 -0.01872 -0.14807
|
||
|
39 5PX 0.00000 0.80733 1.05415 0.00000 0.00000
|
||
|
40 5PY 0.33263 0.00000 0.00000 0.29459 -0.59861
|
||
|
41 5PZ 0.26865 0.00000 0.00000 -0.92569 -0.08094
|
||
|
26 27 28 29 30
|
||
|
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576
|
||
|
1 1 N 1S 0.00000 0.00000 0.05033 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.59164 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.42214 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.69826 0.00000 0.00000
|
||
|
5 5PX 0.00000 -1.01926 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.67008 0.00000 0.00000 0.49895 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.78931 0.00000 0.00000
|
||
|
8 6PX 0.00000 1.93999 0.00000 0.00000 0.00000
|
||
|
9 6PY -2.11217 0.00000 0.00000 -3.28393 0.00000
|
||
|
10 6PZ 0.00000 0.00000 1.90552 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.07438 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.39918 0.00000 0.00000 -1.47490 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.24179 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.01693 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.01747 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.22799 0.00000 0.00000 -0.24534 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.05231 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.24082
|
||
|
19 9D 0 0.00000 0.00000 -0.40744 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.56580 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.79663 0.00000 0.00000 1.43054 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.45677 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.71717
|
||
|
24 2 H 1S -0.49269 0.00000 0.65379 1.05478 0.00000
|
||
|
25 2S 3.81694 0.00000 0.54092 4.05201 0.00000
|
||
|
26 3S -0.02872 0.00000 0.25012 0.81149 0.00000
|
||
|
27 4PX 0.00000 -0.05127 0.00000 0.00000 0.81010
|
||
|
28 4PY -0.22382 0.00000 0.03683 -0.40281 0.00000
|
||
|
29 4PZ 0.28438 0.00000 0.04087 -0.30503 0.00000
|
||
|
30 5PX 0.00000 -0.72090 0.00000 0.00000 -0.03503
|
||
|
31 5PY -1.18437 0.00000 -0.10256 -0.67681 0.00000
|
||
|
32 5PZ 0.97969 0.00000 -0.40825 1.07865 0.00000
|
||
|
33 3 H 1S 0.49269 0.00000 0.65379 -1.05478 0.00000
|
||
|
34 2S -3.81694 0.00000 0.54092 -4.05201 0.00000
|
||
|
35 3S 0.02872 0.00000 0.25012 -0.81149 0.00000
|
||
|
36 4PX 0.00000 -0.05127 0.00000 0.00000 -0.81010
|
||
|
37 4PY -0.22382 0.00000 -0.03683 -0.40281 0.00000
|
||
|
38 4PZ -0.28438 0.00000 0.04087 0.30503 0.00000
|
||
|
39 5PX 0.00000 -0.72090 0.00000 0.00000 0.03503
|
||
|
40 5PY -1.18437 0.00000 0.10256 -0.67681 0.00000
|
||
|
41 5PZ -0.97969 0.00000 -0.40825 -1.07865 0.00000
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773
|
||
|
1 1 N 1S 0.00000 -0.05415 0.00000 -0.10402 0.00000
|
||
|
2 2S 0.00000 -1.09583 0.00000 -1.87626 0.00000
|
||
|
3 3S 0.00000 3.95499 0.00000 6.24181 0.00000
|
||
|
4 4S 0.00000 1.97436 0.00000 3.38829 0.00000
|
||
|
5 5PX -0.07269 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.13091 0.00000 0.94800
|
||
|
7 5PZ 0.00000 -0.02234 0.00000 0.17741 0.00000
|
||
|
8 6PX -0.60932 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -3.18287 0.00000 -1.70395
|
||
|
10 6PZ 0.00000 -0.19134 0.00000 -2.38932 0.00000
|
||
|
11 7PX 0.08681 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.65331 0.00000 -0.29286
|
||
|
13 7PZ 0.00000 -0.27289 0.00000 -0.75521 0.00000
|
||
|
14 8D 0 0.00000 0.22251 0.00000 -0.43637 0.00000
|
||
|
15 8D+1 -0.25357 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.35642 0.00000 0.18400
|
||
|
17 8D+2 0.00000 0.19463 0.00000 0.30250 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -1.11079 0.00000 0.78583 0.00000
|
||
|
20 9D+1 0.65480 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.34159 0.00000 0.27472
|
||
|
22 9D+2 0.00000 -0.83764 0.00000 -0.48010 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.24857 1.08462 -0.89291 0.28326
|
||
|
25 2S 0.00000 -2.11221 4.39485 -3.25794 2.22821
|
||
|
26 3S 0.00000 -0.22336 0.27102 -0.40498 0.33117
|
||
|
27 4PX 0.85764 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 -0.37475 0.29941 0.34673 0.69137
|
||
|
29 4PZ 0.00000 -0.73555 0.66719 0.24658 -0.37861
|
||
|
30 5PX 0.00091 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.36861 -1.57114 0.91585 -1.01863
|
||
|
32 5PZ 0.00000 -0.80374 0.41622 -0.55691 0.63893
|
||
|
33 3 H 1S 0.00000 -0.24857 -1.08462 -0.89291 -0.28326
|
||
|
34 2S 0.00000 -2.11221 -4.39485 -3.25794 -2.22821
|
||
|
35 3S 0.00000 -0.22336 -0.27102 -0.40498 -0.33117
|
||
|
36 4PX 0.85764 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.37475 0.29941 -0.34673 0.69137
|
||
|
38 4PZ 0.00000 -0.73555 -0.66719 0.24658 0.37861
|
||
|
39 5PX 0.00091 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 -0.36861 -1.57114 -0.91585 -1.01863
|
||
|
41 5PZ 0.00000 -0.80374 -0.41622 -0.55691 -0.63893
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272
|
||
|
1 1 N 1S 0.00101 0.00000 0.00000 -0.03702 -0.12405
|
||
|
2 2S -1.13086 0.00000 0.00000 -0.43658 -0.35770
|
||
|
3 3S 1.47056 0.00000 0.00000 1.82897 4.87056
|
||
|
4 4S -0.13430 0.00000 0.00000 0.90333 1.82484
|
||
|
5 5PX 0.00000 -0.10682 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.50374 0.00000 0.00000 -0.06755 -0.57473
|
||
|
8 6PX 0.00000 0.19234 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.11950 0.00000 0.00000 -0.68950 -1.96117
|
||
|
11 7PX 0.00000 0.31519 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.22758 0.00000 0.00000 0.04151 -0.37397
|
||
|
14 8D 0 0.18871 0.00000 0.00000 1.13902 0.15206
|
||
|
15 8D+1 0.00000 1.19973 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.55678 0.00000 0.00000 0.34809 -1.14724
|
||
|
18 8D-2 0.00000 0.00000 1.23426 0.00000 0.00000
|
||
|
19 9D 0 -0.19682 0.00000 0.00000 -0.31293 0.22577
|
||
|
20 9D+1 0.00000 -0.63548 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.35928 0.00000 0.00000 -0.23296 0.04303
|
||
|
23 9D-2 0.00000 0.00000 -0.71215 0.00000 0.00000
|
||
|
24 2 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367
|
||
|
25 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365
|
||
|
26 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807
|
||
|
27 4PX 0.00000 0.35620 -0.37040 0.00000 0.00000
|
||
|
28 4PY -0.56355 0.00000 0.00000 0.43933 0.88196
|
||
|
29 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617
|
||
|
30 5PX 0.00000 -0.39718 0.47270 0.00000 0.00000
|
||
|
31 5PY 0.43051 0.00000 0.00000 0.06138 0.57045
|
||
|
32 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641
|
||
|
33 3 H 1S 0.10053 0.00000 0.00000 -0.33676 -1.49367
|
||
|
34 2S -0.15286 0.00000 0.00000 -0.90773 -2.05365
|
||
|
35 3S -0.03426 0.00000 0.00000 -0.09604 -0.17807
|
||
|
36 4PX 0.00000 0.35620 0.37040 0.00000 0.00000
|
||
|
37 4PY 0.56355 0.00000 0.00000 -0.43933 -0.88196
|
||
|
38 4PZ 0.37184 0.00000 0.00000 0.39413 -0.61617
|
||
|
39 5PX 0.00000 -0.39718 -0.47270 0.00000 0.00000
|
||
|
40 5PY -0.43051 0.00000 0.00000 -0.06138 -0.57045
|
||
|
41 5PZ -0.38580 0.00000 0.00000 -0.43105 -0.27641
|
||
|
41
|
||
|
(B2)--V
|
||
|
Eigenvalues -- 3.46725
|
||
|
1 1 N 1S 0.00000
|
||
|
2 2S 0.00000
|
||
|
3 3S 0.00000
|
||
|
4 4S 0.00000
|
||
|
5 5PX 0.00000
|
||
|
6 5PY -0.54556
|
||
|
7 5PZ 0.00000
|
||
|
8 6PX 0.00000
|
||
|
9 6PY -2.98917
|
||
|
10 6PZ 0.00000
|
||
|
11 7PX 0.00000
|
||
|
12 7PY -0.46667
|
||
|
13 7PZ 0.00000
|
||
|
14 8D 0 0.00000
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 1.54345
|
||
|
17 8D+2 0.00000
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 0.00000
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.37746
|
||
|
22 9D+2 0.00000
|
||
|
23 9D-2 0.00000
|
||
|
24 2 H 1S 1.66678
|
||
|
25 2S 3.06483
|
||
|
26 3S 0.13323
|
||
|
27 4PX 0.00000
|
||
|
28 4PY -0.73225
|
||
|
29 4PZ 0.66732
|
||
|
30 5PX 0.00000
|
||
|
31 5PY -0.84548
|
||
|
32 5PZ 0.70851
|
||
|
33 3 H 1S -1.66678
|
||
|
34 2S -3.06483
|
||
|
35 3S -0.13323
|
||
|
36 4PX 0.00000
|
||
|
37 4PY -0.73225
|
||
|
38 4PZ -0.66732
|
||
|
39 5PX 0.00000
|
||
|
40 5PY -0.84548
|
||
|
41 5PZ -0.70851
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.03978
|
||
|
2 2S -0.08106 0.21404
|
||
|
3 3S -0.10652 0.21176 0.24553
|
||
|
4 4S -0.01411 0.02294 0.03997 0.01080
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02379 0.05299 0.14818 0.05209 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29333
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.02481 0.06276 0.11826 0.03396 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03695
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00235 0.00728 0.01494 0.00454 0.00000
|
||
|
14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01242
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00018 -0.00149 -0.00006 0.00052 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01778
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
|
||
|
25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
|
||
|
26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01198
|
||
|
28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000
|
||
|
29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00193
|
||
|
31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000
|
||
|
32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
|
||
|
33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
|
||
|
34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
|
||
|
35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01198
|
||
|
37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000
|
||
|
38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00193
|
||
|
40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000
|
||
|
41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.21348
|
||
|
7 5PZ 0.00000 0.27200
|
||
|
8 6PX 0.00000 0.00000 0.21387
|
||
|
9 6PY 0.09106 0.00000 0.00000 0.03884
|
||
|
10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759
|
||
|
11 7PX 0.00000 0.00000 0.02694 0.00000 0.00000
|
||
|
12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000
|
||
|
13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444
|
||
|
14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622
|
||
|
15 8D+1 0.00000 0.00000 -0.00905 0.00000 0.00000
|
||
|
16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000
|
||
|
17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589
|
||
|
20 9D+1 0.00000 0.00000 -0.01297 0.00000 0.00000
|
||
|
21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000
|
||
|
22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054
|
||
|
25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904
|
||
|
26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335
|
||
|
27 4PX 0.00000 0.00000 0.00874 0.00000 0.00000
|
||
|
28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634
|
||
|
29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134
|
||
|
30 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
|
||
|
31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194
|
||
|
32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307
|
||
|
33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054
|
||
|
34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904
|
||
|
35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335
|
||
|
36 4PX 0.00000 0.00000 0.00874 0.00000 0.00000
|
||
|
37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634
|
||
|
38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134
|
||
|
39 5PX 0.00000 0.00000 0.00141 0.00000 0.00000
|
||
|
40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194
|
||
|
41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00339
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00195
|
||
|
14 8D 0 0.00000 0.00000 -0.00085 0.00038
|
||
|
15 8D+1 -0.00114 0.00000 0.00000 0.00000 0.00038
|
||
|
16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000
|
||
|
20 9D+1 -0.00163 0.00000 0.00000 0.00000 0.00055
|
||
|
21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000
|
||
|
25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000
|
||
|
26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000
|
||
|
27 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037
|
||
|
28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000
|
||
|
29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000
|
||
|
30 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006
|
||
|
31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000
|
||
|
32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000
|
||
|
33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000
|
||
|
34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000
|
||
|
35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000
|
||
|
36 4PX 0.00110 0.00000 0.00000 0.00000 -0.00037
|
||
|
37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000
|
||
|
38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000
|
||
|
39 5PX 0.00018 0.00000 0.00000 0.00000 -0.00006
|
||
|
40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000
|
||
|
41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00126
|
||
|
17 8D+2 0.00000 0.00007
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00007 0.00000 0.00034
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
||
|
21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000
|
||
|
25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000
|
||
|
26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053
|
||
|
28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000
|
||
|
29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000
|
||
|
32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000
|
||
|
33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000
|
||
|
34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000
|
||
|
35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00053
|
||
|
37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000
|
||
|
38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000
|
||
|
41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00028
|
||
|
22 9D+2 0.00000 0.00016
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00557 0.00345 0.00000 0.19657
|
||
|
25 2S 0.00236 0.00055 0.00000 0.06690 0.02804
|
||
|
26 3S 0.00017 0.00006 0.00000 0.00562 0.00237
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422
|
||
|
29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217
|
||
|
32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014
|
||
|
33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710
|
||
|
34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183
|
||
|
35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020
|
||
|
38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105
|
||
|
41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00021
|
||
|
27 4PX 0.00000 0.00036
|
||
|
28 4PY -0.00039 0.00000 0.00162
|
||
|
29 4PZ 0.00024 0.00000 -0.00089 0.00100
|
||
|
30 5PX 0.00000 0.00006 0.00000 0.00000 0.00001
|
||
|
31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000
|
||
|
32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000
|
||
|
33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000
|
||
|
34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000
|
||
|
35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000
|
||
|
36 4PX 0.00000 0.00036 0.00000 0.00000 0.00006
|
||
|
37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000
|
||
|
38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000
|
||
|
39 5PX 0.00000 0.00006 0.00000 0.00000 0.00001
|
||
|
40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000
|
||
|
41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00017
|
||
|
32 5PZ 0.00000 0.00014
|
||
|
33 3 H 1S 0.00228 -0.00461 0.19657
|
||
|
34 2S 0.00105 -0.00166 0.06690 0.02804
|
||
|
35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039
|
||
|
38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018
|
||
|
41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00036
|
||
|
37 4PY 0.00000 0.00162
|
||
|
38 4PZ 0.00000 0.00089 0.00100
|
||
|
39 5PX 0.00006 0.00000 0.00000 0.00001
|
||
|
40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017
|
||
|
41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000
|
||
|
41
|
||
|
41 5PZ 0.00014
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.03978
|
||
|
2 2S -0.08106 0.21404
|
||
|
3 3S -0.10652 0.21176 0.24553
|
||
|
4 4S -0.01411 0.02294 0.03997 0.01080
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02379 0.05299 0.14818 0.05209 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.02481 0.06276 0.11826 0.03396 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00235 0.00728 0.01494 0.00454 0.00000
|
||
|
14 8D 0 0.00091 -0.00175 -0.00533 -0.00193 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00018 -0.00149 -0.00006 0.00052 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00246 -0.00541 -0.00808 -0.00190 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00152 0.00423 0.00257 -0.00033 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
|
||
|
25 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
|
||
|
26 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00528 -0.00987 -0.00399 0.00176 0.00000
|
||
|
29 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00154 0.00033 0.00152 0.00060 0.00000
|
||
|
32 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
|
||
|
33 3 H 1S -0.02898 0.06040 0.01065 -0.01739 0.00000
|
||
|
34 2S 0.00890 -0.01029 -0.02669 -0.00907 0.00000
|
||
|
35 3S 0.00105 -0.00131 -0.00318 -0.00105 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00528 0.00987 0.00399 -0.00176 0.00000
|
||
|
38 4PZ -0.00454 0.00889 0.00803 0.00057 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00154 -0.00033 -0.00152 -0.00060 0.00000
|
||
|
41 5PZ 0.00146 -0.00022 0.00172 0.00093 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.21348
|
||
|
7 5PZ 0.00000 0.27200
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.09106 0.00000 0.00000 0.03884
|
||
|
10 6PZ 0.00000 0.16749 0.00000 0.00000 0.10759
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00045 0.00000 0.00000 0.00019 0.00000
|
||
|
13 7PZ 0.00000 0.02277 0.00000 0.00000 0.01444
|
||
|
14 8D 0 0.00000 -0.01015 0.00000 0.00000 -0.00622
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.01638 0.00000 0.00000 -0.00699 0.00000
|
||
|
17 8D+2 0.00000 0.00343 0.00000 0.00000 0.00179
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00868 0.00000 0.00000 -0.00589
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00773 0.00000 0.00000 0.00330 0.00000
|
||
|
22 9D+2 0.00000 -0.00333 0.00000 0.00000 -0.00133
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.15381 -0.11835 0.00000 0.06561 -0.06054
|
||
|
25 2S 0.06524 -0.04689 0.00000 0.02783 -0.02904
|
||
|
26 3S 0.00470 -0.00538 0.00000 0.00201 -0.00335
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00658 0.01329 0.00000 -0.00281 0.00634
|
||
|
29 4PZ 0.01142 0.00004 0.00000 0.00487 0.00134
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00526 0.00322 0.00000 -0.00224 0.00194
|
||
|
32 5PZ 0.00248 0.00528 0.00000 0.00106 0.00307
|
||
|
33 3 H 1S -0.15381 -0.11835 0.00000 -0.06561 -0.06054
|
||
|
34 2S -0.06524 -0.04689 0.00000 -0.02783 -0.02904
|
||
|
35 3S -0.00470 -0.00538 0.00000 -0.00201 -0.00335
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00658 -0.01329 0.00000 -0.00281 -0.00634
|
||
|
38 4PZ -0.01142 0.00004 0.00000 -0.00487 0.00134
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00526 -0.00322 0.00000 -0.00224 -0.00194
|
||
|
41 5PZ -0.00248 0.00528 0.00000 -0.00106 0.00307
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00195
|
||
|
14 8D 0 0.00000 0.00000 -0.00085 0.00038
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00026 -0.00013 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00078 0.00032 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00021 0.00013 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00032 -0.00875 0.00451 0.00000
|
||
|
25 2S 0.00000 0.00014 -0.00394 0.00175 0.00000
|
||
|
26 3S 0.00000 0.00001 -0.00045 0.00020 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 -0.00001 0.00094 -0.00051 0.00000
|
||
|
29 4PZ 0.00000 0.00002 0.00013 0.00001 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 -0.00001 0.00026 -0.00012 0.00000
|
||
|
32 5PZ 0.00000 0.00001 0.00043 -0.00020 0.00000
|
||
|
33 3 H 1S 0.00000 -0.00032 -0.00875 0.00451 0.00000
|
||
|
34 2S 0.00000 -0.00014 -0.00394 0.00175 0.00000
|
||
|
35 3S 0.00000 -0.00001 -0.00045 0.00020 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 -0.00001 -0.00094 0.00051 0.00000
|
||
|
38 4PZ 0.00000 -0.00002 0.00013 0.00001 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 -0.00001 -0.00026 0.00012 0.00000
|
||
|
41 5PZ 0.00000 -0.00001 0.00043 -0.00020 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00126
|
||
|
17 8D+2 0.00000 0.00007
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00007 0.00000 0.00034
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00009 0.00000 0.00002 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.01180 -0.00237 0.00000 0.00225 0.00000
|
||
|
25 2S -0.00500 -0.00058 0.00000 0.00152 0.00000
|
||
|
26 3S -0.00036 -0.00007 0.00000 0.00018 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00050 0.00030 0.00000 -0.00020 0.00000
|
||
|
29 4PZ -0.00088 -0.00009 0.00000 -0.00016 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00040 0.00004 0.00000 -0.00010 0.00000
|
||
|
32 5PZ -0.00019 0.00008 0.00000 -0.00015 0.00000
|
||
|
33 3 H 1S 0.01180 -0.00237 0.00000 0.00225 0.00000
|
||
|
34 2S 0.00500 -0.00058 0.00000 0.00152 0.00000
|
||
|
35 3S 0.00036 -0.00007 0.00000 0.00018 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00050 -0.00030 0.00000 0.00020 0.00000
|
||
|
38 4PZ 0.00088 -0.00009 0.00000 -0.00016 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00040 -0.00004 0.00000 0.00010 0.00000
|
||
|
41 5PZ 0.00019 0.00008 0.00000 -0.00015 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00028
|
||
|
22 9D+2 0.00000 0.00016
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00557 0.00345 0.00000 0.19657
|
||
|
25 2S 0.00236 0.00055 0.00000 0.06690 0.02804
|
||
|
26 3S 0.00017 0.00006 0.00000 0.00562 0.00237
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00024 -0.00046 0.00000 -0.01564 -0.00422
|
||
|
29 4PZ 0.00041 0.00021 0.00000 0.01185 0.00343
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00019 -0.00005 0.00000 -0.00530 -0.00217
|
||
|
32 5PZ 0.00009 -0.00009 0.00000 -0.00103 -0.00014
|
||
|
33 3 H 1S -0.00557 0.00345 0.00000 -0.02506 -0.02710
|
||
|
34 2S -0.00236 0.00055 0.00000 -0.02710 -0.01183
|
||
|
35 3S -0.00017 0.00006 0.00000 -0.00116 -0.00051
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00024 0.00046 0.00000 0.00616 0.00020
|
||
|
38 4PZ -0.00041 0.00021 0.00000 -0.00460 -0.00355
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00019 0.00005 0.00000 -0.00228 -0.00105
|
||
|
41 5PZ -0.00009 -0.00009 0.00000 -0.00461 -0.00166
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00021
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY -0.00039 0.00000 0.00162
|
||
|
29 4PZ 0.00024 0.00000 -0.00089 0.00100
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00018 0.00000 0.00034 -0.00029 0.00000
|
||
|
32 5PZ -0.00005 0.00000 0.00026 0.00008 0.00000
|
||
|
33 3 H 1S -0.00116 0.00000 -0.00616 -0.00460 0.00000
|
||
|
34 2S -0.00051 0.00000 -0.00020 -0.00355 0.00000
|
||
|
35 3S 0.00000 0.00000 -0.00010 -0.00026 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00010 0.00000 -0.00121 0.00019 0.00000
|
||
|
38 4PZ -0.00026 0.00000 -0.00019 -0.00022 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00005 0.00000 -0.00001 -0.00027 0.00000
|
||
|
41 5PZ -0.00016 0.00000 0.00041 -0.00019 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00017
|
||
|
32 5PZ 0.00000 0.00014
|
||
|
33 3 H 1S 0.00228 -0.00461 0.19657
|
||
|
34 2S 0.00105 -0.00166 0.06690 0.02804
|
||
|
35 3S 0.00005 -0.00016 0.00562 0.00237 0.00021
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00001 -0.00041 0.01564 0.00422 0.00039
|
||
|
38 4PZ 0.00027 -0.00019 0.01185 0.00343 0.00024
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00009 -0.00012 0.00530 0.00217 0.00018
|
||
|
41 5PZ 0.00012 0.00008 -0.00103 -0.00014 -0.00005
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00000
|
||
|
37 4PY 0.00000 0.00162
|
||
|
38 4PZ 0.00000 0.00089 0.00100
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00034 0.00029 0.00000 0.00017
|
||
|
41 5PZ 0.00000 -0.00026 0.00008 0.00000 0.00000
|
||
|
41
|
||
|
41 5PZ 0.00014
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.07955
|
||
|
2 2S -0.03508 0.42808
|
||
|
3 3S -0.03872 0.33679 0.49106
|
||
|
4 4S -0.00201 0.01839 0.05941 0.02160
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40231
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15316
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00528
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000
|
||
|
25 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000
|
||
|
26 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
28 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000
|
||
|
29 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
31 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000
|
||
|
32 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000
|
||
|
33 3 H 1S -0.00285 0.03726 0.01017 -0.01351 0.00000
|
||
|
34 2S 0.00133 -0.00832 -0.03689 -0.01424 0.00000
|
||
|
35 3S 0.00008 -0.00058 -0.00296 -0.00177 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
37 4PY -0.00081 0.00653 0.00198 -0.00022 0.00000
|
||
|
38 4PZ -0.00056 0.00477 0.00324 0.00006 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
40 5PY 0.00026 -0.00026 -0.00147 -0.00031 0.00000
|
||
|
41 5PZ 0.00020 -0.00014 0.00135 0.00039 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.42696
|
||
|
7 5PZ 0.00000 0.54400
|
||
|
8 6PX 0.00000 0.00000 0.21387
|
||
|
9 6PY 0.09510 0.00000 0.00000 0.07768
|
||
|
10 6PZ 0.00000 0.17491 0.00000 0.00000 0.21518
|
||
|
11 7PX 0.00000 0.00000 0.01573 0.00000 0.00000
|
||
|
12 7PY 0.00013 0.00000 0.00000 0.00022 0.00000
|
||
|
13 7PZ 0.00000 0.00651 0.00000 0.00000 0.01687
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635
|
||
|
25 2S 0.01459 0.00850 0.00000 0.01968 0.01666
|
||
|
26 3S 0.00015 0.00014 0.00000 0.00032 0.00044
|
||
|
27 4PX 0.00000 0.00000 0.00301 0.00000 0.00000
|
||
|
28 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273
|
||
|
29 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046
|
||
|
30 5PX 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
31 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084
|
||
|
32 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310
|
||
|
33 3 H 1S 0.07659 0.04779 0.00000 0.06193 0.04635
|
||
|
34 2S 0.01459 0.00850 0.00000 0.01968 0.01666
|
||
|
35 3S 0.00015 0.00014 0.00000 0.00032 0.00044
|
||
|
36 4PX 0.00000 0.00000 0.00301 0.00000 0.00000
|
||
|
37 4PY 0.00219 0.00785 0.00000 -0.00045 0.00273
|
||
|
38 4PZ 0.00674 0.00000 0.00000 0.00210 0.00046
|
||
|
39 5PX 0.00000 0.00000 0.00096 0.00000 0.00000
|
||
|
40 5PY -0.00107 0.00066 0.00000 -0.00186 0.00084
|
||
|
41 5PZ 0.00051 0.00153 0.00000 0.00046 0.00310
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00339
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00389
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00076
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00033 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000
|
||
|
25 2S 0.00000 0.00010 0.00243 0.00001 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
27 4PX 0.00017 0.00000 0.00000 0.00000 0.00009
|
||
|
28 4PY 0.00000 0.00000 0.00006 0.00022 0.00000
|
||
|
29 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
30 5PX 0.00012 0.00000 0.00000 0.00000 0.00001
|
||
|
31 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000
|
||
|
33 3 H 1S 0.00000 0.00016 0.00342 0.00027 0.00000
|
||
|
34 2S 0.00000 0.00010 0.00243 0.00001 0.00000
|
||
|
35 3S 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
36 4PX 0.00017 0.00000 0.00000 0.00000 0.00009
|
||
|
37 4PY 0.00000 0.00000 0.00006 0.00022 0.00000
|
||
|
38 4PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
39 5PX 0.00012 0.00000 0.00000 0.00000 0.00001
|
||
|
40 5PY 0.00000 -0.00001 0.00005 0.00002 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00050 0.00004 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00251
|
||
|
17 8D+2 0.00000 0.00013
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00069
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
||
|
21 9D-1 -0.00061 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000
|
||
|
25 2S 0.00038 0.00003 0.00000 0.00005 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
28 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000
|
||
|
29 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
31 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000
|
||
|
32 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000
|
||
|
33 3 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000
|
||
|
34 2S 0.00038 0.00003 0.00000 0.00005 0.00000
|
||
|
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
37 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000
|
||
|
38 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
40 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000
|
||
|
41 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00056
|
||
|
22 9D+2 0.00000 0.00032
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00432 -0.00165 0.00000 0.39313
|
||
|
25 2S -0.00067 -0.00010 0.00000 0.09163 0.05609
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00341 0.00335
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00003 0.00021 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00007 0.00003 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000
|
||
|
33 3 H 1S -0.00432 -0.00165 0.00000 -0.00481 -0.01515
|
||
|
34 2S -0.00067 -0.00010 0.00000 -0.01515 -0.01352
|
||
|
35 3S 0.00000 0.00000 0.00000 -0.00054 -0.00057
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00003 0.00021 0.00000 0.00157 0.00007
|
||
|
38 4PZ 0.00015 -0.00005 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00007 0.00003 0.00000 -0.00215 -0.00121
|
||
|
41 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00042
|
||
|
27 4PX 0.00000 0.00036
|
||
|
28 4PY 0.00000 0.00000 0.00323
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00200
|
||
|
30 5PX 0.00000 0.00003 0.00000 0.00000 0.00001
|
||
|
31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
33 3 H 1S -0.00054 0.00000 0.00157 0.00000 0.00000
|
||
|
34 2S -0.00057 0.00000 0.00007 0.00000 0.00000
|
||
|
35 3S 0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
36 4PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
37 4PY 0.00001 0.00000 0.00049 0.00000 0.00000
|
||
|
38 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
39 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00034
|
||
|
32 5PZ 0.00000 0.00028
|
||
|
33 3 H 1S -0.00215 0.00000 0.39313
|
||
|
34 2S -0.00121 0.00000 0.09163 0.05609
|
||
|
35 3S -0.00002 0.00000 0.00341 0.00335 0.00042
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00036
|
||
|
37 4PY 0.00000 0.00323
|
||
|
38 4PZ 0.00000 0.00000 0.00200
|
||
|
39 5PX 0.00003 0.00000 0.00000 0.00001
|
||
|
40 5PY 0.00000 0.00031 0.00000 0.00000 0.00034
|
||
|
41 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
41
|
||
|
41 5PZ 0.00028
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.99907 0.99953 0.99953 0.00000
|
||
|
2 2S 0.82672 0.41336 0.41336 0.00000
|
||
|
3 3S 0.79935 0.39968 0.39968 0.00000
|
||
|
4 4S 0.03818 0.01909 0.01909 0.00000
|
||
|
5 5PX 0.56638 0.56638 0.00000 0.56638
|
||
|
6 5PY 0.72158 0.36079 0.36079 0.00000
|
||
|
7 5PZ 0.85839 0.42919 0.42919 0.00000
|
||
|
8 6PX 0.39070 0.39070 0.00000 0.39070
|
||
|
9 6PY 0.33739 0.16869 0.16869 0.00000
|
||
|
10 6PZ 0.54810 0.27405 0.27405 0.00000
|
||
|
11 7PX 0.02499 0.02499 0.00000 0.02499
|
||
|
12 7PY 0.00086 0.00043 0.00043 0.00000
|
||
|
13 7PZ 0.04056 0.02028 0.02028 0.00000
|
||
|
14 8D 0 0.00220 0.00110 0.00110 0.00000
|
||
|
15 8D+1 0.00086 0.00086 0.00000 0.00086
|
||
|
16 8D-1 0.01555 0.00778 0.00778 0.00000
|
||
|
17 8D+2 0.00165 0.00083 0.00083 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00221 0.00110 0.00110 0.00000
|
||
|
20 9D+1 0.00145 0.00145 0.00000 0.00145
|
||
|
21 9D-1 -0.00943 -0.00471 -0.00471 0.00000
|
||
|
22 9D+2 -0.00287 -0.00144 -0.00144 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.73590 0.36795 0.36795 0.00000
|
||
|
25 2S 0.12423 0.06211 0.06211 0.00000
|
||
|
26 3S 0.00204 0.00102 0.00102 0.00000
|
||
|
27 4PX 0.00621 0.00621 0.00000 0.00621
|
||
|
28 4PY 0.02628 0.01314 0.01314 0.00000
|
||
|
29 4PZ 0.01915 0.00957 0.00957 0.00000
|
||
|
30 5PX 0.00160 0.00160 0.00000 0.00160
|
||
|
31 5PY -0.00579 -0.00290 -0.00290 0.00000
|
||
|
32 5PZ 0.00845 0.00422 0.00422 0.00000
|
||
|
33 3 H 1S 0.73590 0.36795 0.36795 0.00000
|
||
|
34 2S 0.12423 0.06211 0.06211 0.00000
|
||
|
35 3S 0.00204 0.00102 0.00102 0.00000
|
||
|
36 4PX 0.00621 0.00621 0.00000 0.00621
|
||
|
37 4PY 0.02628 0.01314 0.01314 0.00000
|
||
|
38 4PZ 0.01915 0.00957 0.00957 0.00000
|
||
|
39 5PX 0.00160 0.00160 0.00000 0.00160
|
||
|
40 5PY -0.00579 -0.00290 -0.00290 0.00000
|
||
|
41 5PZ 0.00845 0.00422 0.00422 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 N 6.526930 0.318472 0.318472
|
||
|
2 H 0.318472 0.653472 -0.053882
|
||
|
3 H 0.318472 -0.053882 0.653472
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 N 0.969669 0.007355 0.007355
|
||
|
2 H 0.007355 0.000420 0.000036
|
||
|
3 H 0.007355 0.000036 0.000420
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N -0.163875 0.984379
|
||
|
2 H 0.081937 0.007810
|
||
|
3 H 0.081937 0.007810
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 22.0593
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.9066 Tot= 1.9066
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.1628 YY= -5.5609 ZZ= -7.6307
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.3780 YY= 1.2239 ZZ= -0.8460
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8739 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.4428 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.4081 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -6.7435 YYYY= -9.3600 ZZZZ= -11.4352 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.9612 XXZZ= -3.0580 YYZZ= -3.1309
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.514065668132D+00 E-N=-1.454772682603D+02 KE= 5.544167982315D+01
|
||
|
Symmetry A1 KE= 5.112716983096D+01
|
||
|
Symmetry A2 KE= 7.404191955790D-34
|
||
|
Symmetry B1 KE= 1.704606232272D+00
|
||
|
Symmetry B2 KE= 2.609903759918D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -15.606611 22.135364
|
||
|
2 (A1)--O -1.156260 1.843984
|
||
|
3 (B2)--O -0.642355 1.304952
|
||
|
4 (A1)--O -0.507566 1.584237
|
||
|
5 (B1)--O -0.504197 1.704606
|
||
|
6 (A1)--V 0.034664 0.098267
|
||
|
7 (B2)--V 0.058230 0.088431
|
||
|
8 (A1)--V 0.153912 0.268231
|
||
|
9 (B1)--V 0.154369 0.257532
|
||
|
10 (A1)--V 0.197740 0.452849
|
||
|
11 (B2)--V 0.205054 0.253455
|
||
|
12 (B2)--V 0.282494 0.699191
|
||
|
13 (A1)--V 0.307990 0.498831
|
||
|
14 (A2)--V 0.365607 0.433955
|
||
|
15 (A1)--V 0.369165 0.599604
|
||
|
16 (B1)--V 0.399475 0.555337
|
||
|
17 (B2)--V 0.527626 0.616170
|
||
|
18 (A1)--V 0.594403 1.172071
|
||
|
19 (B2)--V 0.614811 0.793484
|
||
|
20 (B2)--V 0.689987 1.289227
|
||
|
21 (A1)--V 0.722401 0.991749
|
||
|
22 (B1)--V 0.790724 0.998655
|
||
|
23 (A2)--V 0.857417 1.008690
|
||
|
24 (A1)--V 0.870552 1.120799
|
||
|
25 (A1)--V 1.104806 2.216570
|
||
|
26 (B2)--V 1.195013 2.297810
|
||
|
27 (B1)--V 1.198964 2.962009
|
||
|
28 (A1)--V 1.285029 2.774064
|
||
|
29 (B2)--V 1.812698 2.580804
|
||
|
30 (A2)--V 1.825758 2.243659
|
||
|
31 (B1)--V 1.938380 2.362770
|
||
|
32 (A1)--V 2.056882 2.592458
|
||
|
33 (B2)--V 2.142758 2.725364
|
||
|
34 (A1)--V 2.260065 3.211300
|
||
|
35 (B2)--V 2.347730 3.773284
|
||
|
36 (A1)--V 2.405072 3.723517
|
||
|
37 (B1)--V 2.638592 3.459675
|
||
|
38 (A2)--V 2.701608 3.525319
|
||
|
39 (A1)--V 2.819574 3.602921
|
||
|
40 (A1)--V 3.142718 4.544129
|
||
|
41 (B2)--V 3.467249 4.830285
|
||
|
Total kinetic energy from orbitals= 5.714628605543D+01
|
||
|
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 H(1) 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 2.107040 -1.053195 -1.053844
|
||
|
2 Atom -0.011314 0.029130 -0.017816
|
||
|
3 Atom -0.011314 0.029130 -0.017816
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.092731
|
||
|
3 Atom 0.000000 0.000000 0.092731
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0538 -40.644 -14.503 -13.558 0.0000 0.0000 1.0000
|
||
|
1 N(14) Bbb -1.0532 -40.619 -14.494 -13.549 0.0000 1.0000 0.0000
|
||
|
Bcc 2.1070 81.264 28.997 27.107 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0900 -48.019 -17.134 -16.017 0.0000 0.6143 0.7891
|
||
|
2 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 -0.6143
|
||
|
|
||
|
Baa -0.0900 -48.019 -17.134 -16.017 0.0000 -0.6143 0.7891
|
||
|
3 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 0.6143
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 16:14:43 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2N1(2)\LOOS\05-Apr
|
||
|
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
|
||
|
rint\\G2\\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=
|
||
|
ES64L-G09RevD.01\State=2-B1\HF=-55.5702463\MP2=-55.7310637\MP3=-55.747
|
||
|
4008\PUHF=-55.5702463\PMP2-0=-55.7310637\MP4SDQ=-55.7494632\CCSD=-55.7
|
||
|
500684\CCSD(T)=-55.7541114\RMSD=8.658e-09\PG=C02V [C2(N1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS.
|
||
|
0 WILL ROGERS
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds.
|
||
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 16:14:43 2019.
|