2481 lines
153 KiB
Plaintext
2481 lines
153 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H3CSH.inp
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Output=H3CSH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39912.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39913.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:57:40 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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S 1 CS
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H 2 SH 1 CSH
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H 1 CHA 2 HACS 3 180. 0
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X 1 1. 2 XCS 3 0. 0
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H 1 CHB 5 HALF 2 90. 0
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H 1 CHB 5 HALF 2 -90. 0
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Variables:
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CS 1.82939
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SH 1.34584
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CHA 1.0914
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CHB 1.0907
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CSH 97.10359
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HACS 106.02326
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XCS 129.48465
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HALF 55.21416
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NAtoms= 6 NQM= 6 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 4 5 6
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IAtWgt= 12 32 1 1 1 1
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AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.829390
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3 1 0 1.335512 0.000000 1.995822
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4 1 0 -1.048998 0.000000 -0.301256
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5 1 0 0.480253 0.895780 -0.395674
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6 1 0 0.480253 -0.895780 -0.395674
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 S 1.829390 0.000000
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3 H 2.401437 1.345843 0.000000
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4 H 1.091399 2.374879 3.310960 0.000000
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5 H 1.090698 2.446217 2.693166 1.774808 0.000000
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6 H 1.090698 2.446217 2.693166 1.774808 1.791560
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6
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6 H 0.000000
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Stoichiometry CH4S
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Framework group CS[SG(CH2S),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 6 0 -0.047962 1.160518 0.000000
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2 16 0 -0.047962 -0.668872 0.000000
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3 1 0 1.287550 -0.835304 0.000000
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4 1 0 -1.096960 1.461774 0.000000
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5 1 0 0.432291 1.556192 0.895780
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6 1 0 0.432291 1.556192 -0.895780
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---------------------------------------------------------------------
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Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
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Leave Link 202 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 92 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 -0.090635670085 2.193060453655 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000
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0.4790000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000
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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 2.433116402610 -1.578496271018 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000
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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 H4 Shell 19 S 1 bf 39 - 39 -2.072954395657 2.762352079608 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249
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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 H5 Shell 22 S 1 bf 44 - 44 0.816911367463 2.940776280946 1.692778433249
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249
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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 H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249
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0.7270000000D+00 0.1000000000D+01
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There are 38 symmetry adapted cartesian basis functions of A' symmetry.
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There are 16 symmetry adapted cartesian basis functions of A" symmetry.
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There are 36 symmetry adapted basis functions of A' symmetry.
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There are 16 symmetry adapted basis functions of A" symmetry.
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52 basis functions, 132 primitive gaussians, 54 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 56.0459244567 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16
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NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16
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Leave Link 302 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -437.479890162877
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
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(A') (A') (A")
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Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
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(A") (A") (A') (A') (A') (A") (A") (A') (A') (A')
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(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
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(A') (A") (A') (A') (A") (A') (A') (A") (A')
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The electronic state of the initial guess is 1-A'.
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Leave Link 401 at Mon Mar 25 23:57:40 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1877412.
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IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585
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LenX= 32546585 LenY= 32543228
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -437.628312923654
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DIIS: error= 3.64D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02
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ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
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IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.598 Goal= None Shift= 0.000
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GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F
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DIIS: error= 1.54D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02
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ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01
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IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
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Coeff-Com: 0.237D+00 0.763D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.200D+00 0.800D+00
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Gap= 0.519 Goal= None Shift= 0.000
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RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F
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DIIS: error= 3.22D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03
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ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02
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IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
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Coeff-Com: -0.241D-01 0.124D+00 0.900D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.233D-01 0.120D+00 0.904D+00
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Gap= 0.512 Goal= None Shift= 0.000
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RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F
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DIIS: error= 6.44D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04
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ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04
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IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
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Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F
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DIIS: error= 1.30D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04
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ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
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Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F
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DIIS: error= 1.76D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05
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ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01
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Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04
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Cycle 7 Pass 1 IDiag 1:
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E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F
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DIIS: error= 6.91D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06
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ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02
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Coeff-Com: 0.108D+01
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Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02
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Coeff: 0.108D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05
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Cycle 8 Pass 1 IDiag 1:
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E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F
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DIIS: error= 1.66D-06 at cycle 8 NSaved= 8.
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NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06
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ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01
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Coeff-Com: -0.178D+00 0.124D+01
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Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01
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Coeff: -0.178D+00 0.124D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05
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Cycle 9 Pass 1 IDiag 1:
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E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F
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DIIS: error= 2.31D-07 at cycle 9 NSaved= 9.
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NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07
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ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01
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Coeff-Com: -0.156D-01-0.275D+00 0.127D+01
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Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01
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Coeff: -0.156D-01-0.275D+00 0.127D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06
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Cycle 10 Pass 1 IDiag 1:
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E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F
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DIIS: error= 4.66D-08 at cycle 10 NSaved= 10.
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NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08
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ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02
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Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01
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Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02
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Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07
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Cycle 11 Pass 1 IDiag 1:
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E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F
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DIIS: error= 1.41D-08 at cycle 11 NSaved= 11.
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NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08
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ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02
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Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01
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Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02
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Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01
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Gap= 0.511 Goal= None Shift= 0.000
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RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07
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SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles
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NFock= 11 Conv=0.61D-08 -V/T= 2.0002
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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<L.S>= 0.000000000000E+00
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KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02
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Annihilation of the first spin contaminant:
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S**2 before annihilation 0.0000, after 0.0000
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Leave Link 502 at Mon Mar 25 23:57:41 2019, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
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Windowed orbitals will be sorted by symmetry type.
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GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
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FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
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ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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Largest valence mixing into a core orbital is 3.23D-04
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Largest core mixing into a valence orbital is 1.23D-04
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Largest valence mixing into a core orbital is 3.23D-04
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Largest core mixing into a valence orbital is 1.23D-04
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Range of M.O.s used for correlation: 7 52
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NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0
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NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
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Singles contribution to E2= -0.7145214981D-15
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Leave Link 801 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
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Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
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Semi-Direct transformation.
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ModeAB= 4 MOrb= 7 LenV= 33315231
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LASXX= 151259 LTotXX= 151259 LenRXX= 317498
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LTotAB= 166239 MaxLAS= 417634 LenRXY= 0
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NonZer= 468757 LenScr= 1310720 LnRSAI= 417634
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LnScr1= 1179648 LExtra= 0 Total= 3225500
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MaxDsk= -1 SrtSym= T ITran= 4
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DoSDTr: NPSUse= 1
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JobTyp=1 Pass 1: I= 1 to 7.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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First half transformation complete.
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Complete sort for second half transformation.
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Second half transformation complete.
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ModeAB= 4 MOrb= 7 LenV= 33315231
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LASXX= 151259 LTotXX= 151259 LenRXX= 271093
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LTotAB= 119834 MaxLAS= 417634 LenRXY= 0
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NonZer= 422352 LenScr= 1179648 LnRSAI= 417634
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LnScr1= 1179648 LExtra= 0 Total= 3048023
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MaxDsk= -1 SrtSym= T ITran= 4
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DoSDTr: NPSUse= 1
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JobTyp=2 Pass 1: I= 1 to 7.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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First half transformation complete.
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Complete sort for second half transformation.
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Second half transformation complete.
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Spin components of T(2) and E(2):
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alpha-alpha T2 = 0.1272285609D-01 E2= -0.3178183908D-01
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alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00
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beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01
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ANorm= 0.1053510067D+01
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E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03
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(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
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E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03
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Leave Link 804 at Mon Mar 25 23:57:42 2019, MaxMem= 33554432 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
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CIDS: MDV= 33554432.
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Frozen-core window: NFC= 6 NFV= 0.
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IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
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Using original routines for 1st iteration, S=T.
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Using DD4UQ or CC4UQ for 2nd and later iterations.
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Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1801064.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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CCSD(T)
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=======
|
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Iterations= 50 Convergence= 0.100D-06
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Iteration Nr. 1
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 140
|
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NAB= 49 NAA= 21 NBB= 21.
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DD1Dir will call FoFMem 1 times, MxPair= 140
|
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NAB= 49 NAA= 21 NBB= 21.
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MP4(R+Q)= 0.36916326D-01
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Maximum subspace dimension= 5
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Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05.
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RLE energy= -0.2802724595
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E3= -0.31050719D-01 EROMP3= -0.43804260534D+03
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E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03
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VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
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DE(Corr)= -0.28015459 E(Corr)= -438.00568902
|
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NORM(A)= 0.10512090D+01
|
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Iteration Nr. 2
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**********************
|
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DD1Dir will call FoFMem 1 times, MxPair= 140
|
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NAB= 49 NAA= 21 NBB= 21.
|
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Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05.
|
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RLE energy= -0.2859971183
|
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DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02
|
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NORM(A)= 0.10532854D+01
|
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Iteration Nr. 3
|
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**********************
|
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DD1Dir will call FoFMem 1 times, MxPair= 140
|
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NAB= 49 NAA= 21 NBB= 21.
|
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Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3060553735
|
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DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03
|
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NORM(A)= 0.10619098D+01
|
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Iteration Nr. 4
|
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**********************
|
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DD1Dir will call FoFMem 1 times, MxPair= 140
|
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NAB= 49 NAA= 21 NBB= 21.
|
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Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3208262754
|
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DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03
|
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NORM(A)= 0.10696815D+01
|
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Iteration Nr. 5
|
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**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3212050962
|
|
DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03
|
|
NORM(A)= 0.10699495D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3211899946
|
|
DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04
|
|
NORM(A)= 0.10699532D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3211906720
|
|
DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08
|
|
NORM(A)= 0.10699551D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3211905325
|
|
DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07
|
|
NORM(A)= 0.10699548D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3211901760
|
|
DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07
|
|
NORM(A)= 0.10699548D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3211903353
|
|
DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08
|
|
NORM(A)= 0.10699549D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3211903455
|
|
DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10
|
|
NORM(A)= 0.10699550D+01
|
|
CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.81D-02
|
|
Time for triples= 14.39 seconds.
|
|
T4(CCSD)= -0.83989251D-02
|
|
T5(CCSD)= 0.17251635D-03
|
|
CCSD(T)= -0.43805495117D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 19.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A') (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A') (A') (A") (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148
|
|
Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908
|
|
Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386
|
|
Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064
|
|
Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996
|
|
Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250
|
|
Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668
|
|
Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133
|
|
Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798
|
|
Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124
|
|
Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148
|
|
1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011
|
|
2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014
|
|
3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013
|
|
4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005
|
|
5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026
|
|
8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00002 0.00038 0.00044 -0.00007 -0.00007
|
|
14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008
|
|
15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208
|
|
16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766
|
|
17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143
|
|
18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087
|
|
19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088
|
|
20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736
|
|
23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052
|
|
26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00004 0.00005 0.00055 0.00075 -0.00009
|
|
32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042
|
|
33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035
|
|
34 2S 0.00011 0.00010 0.00269 0.00028 0.00028
|
|
35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021
|
|
36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000
|
|
39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012
|
|
40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003
|
|
41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008
|
|
44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018
|
|
45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001
|
|
46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007
|
|
47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002
|
|
48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008
|
|
49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018
|
|
50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001
|
|
51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007
|
|
52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908
|
|
1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000
|
|
2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000
|
|
3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000
|
|
4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000
|
|
5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000
|
|
6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259
|
|
7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000
|
|
8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000
|
|
9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427
|
|
10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000
|
|
11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620
|
|
13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000
|
|
14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000
|
|
15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000
|
|
16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000
|
|
17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000
|
|
18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000
|
|
19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000
|
|
20 5PY 0.00000 -0.04276 0.02886 0.02924 0.00000
|
|
21 5PZ 0.99691 0.00000 0.00000 0.00000 -0.05636
|
|
22 6PX 0.00000 0.02581 0.06663 0.22346 0.00000
|
|
23 6PY 0.00000 0.08812 -0.06173 -0.06459 0.00000
|
|
24 6PZ 0.00919 0.00000 0.00000 0.00000 0.12684
|
|
25 7PX 0.00000 0.00838 0.01871 0.13174 0.00000
|
|
26 7PY 0.00000 0.03351 -0.03587 -0.01996 0.00000
|
|
27 7PZ 0.00003 0.00000 0.00000 0.00000 0.08362
|
|
28 8D 0 0.00000 -0.01907 -0.00038 -0.00705 0.00000
|
|
29 8D+1 0.00024 0.00000 0.00000 0.00000 0.00471
|
|
30 8D-1 0.00028 0.00000 0.00000 0.00000 0.02668
|
|
31 8D+2 0.00000 -0.02335 0.02621 0.03582 0.00000
|
|
32 8D-2 0.00000 0.00040 -0.00282 0.01981 0.00000
|
|
33 3 H 1S 0.00000 0.10959 0.17755 0.17403 0.00000
|
|
34 2S 0.00000 0.00616 0.03372 0.06035 0.00000
|
|
35 3PX 0.00000 -0.01760 -0.02116 -0.01165 0.00000
|
|
36 3PY 0.00000 0.00214 0.00217 0.00045 0.00000
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00328
|
|
38 4 H 1S 0.00000 0.12676 -0.16092 -0.26094 0.00000
|
|
39 2S 0.00000 0.01206 -0.02393 -0.07600 0.00000
|
|
40 3PX 0.00000 0.01764 -0.01934 -0.01406 0.00000
|
|
41 3PY 0.00000 -0.00616 0.00270 0.00971 0.00000
|
|
42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291
|
|
43 5 H 1S 0.00007 0.12218 -0.15512 0.17642 0.30209
|
|
44 2S 0.00007 0.00900 -0.02398 0.05503 0.10413
|
|
45 3PX -0.00001 -0.00827 0.00887 0.00247 -0.01292
|
|
46 3PY -0.00001 -0.00740 0.00419 -0.00268 -0.00966
|
|
47 3PZ 0.00000 -0.01479 0.01619 -0.01464 -0.01241
|
|
48 6 H 1S -0.00007 0.12218 -0.15512 0.17642 -0.30209
|
|
49 2S -0.00007 0.00900 -0.02398 0.05503 -0.10413
|
|
50 3PX 0.00001 -0.00827 0.00887 0.00247 0.01292
|
|
51 3PY 0.00001 -0.00740 0.00419 -0.00268 0.00966
|
|
52 3PZ 0.00000 0.01479 -0.01619 0.01464 -0.01241
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638
|
|
1 1 C 1S 0.00501 -0.01417 0.00000 -0.09241 -0.09613
|
|
2 2S -0.01158 0.02942 0.00000 0.08624 0.08145
|
|
3 3S -0.05724 0.07677 0.00000 1.50359 1.56043
|
|
4 4PX -0.23087 -0.09718 0.00000 -0.00198 -0.00269
|
|
5 4PY 0.25962 -0.25093 0.00000 -0.02048 -0.12117
|
|
6 4PZ 0.00000 0.00000 -0.11009 0.00000 0.00000
|
|
7 5PX -0.11521 -0.04060 0.00000 -0.06645 0.00024
|
|
8 5PY 0.14570 -0.13962 0.00000 0.10583 -0.39179
|
|
9 5PZ 0.00000 0.00000 -0.06091 0.00000 0.00000
|
|
10 6D 0 0.00031 -0.01719 0.00000 0.00366 0.00002
|
|
11 6D+1 0.00000 0.00000 -0.00914 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.02822 0.00000 0.00000
|
|
13 6D+2 0.02822 -0.01213 0.00000 0.00512 0.00999
|
|
14 6D-2 -0.01099 -0.01276 0.00000 -0.00943 0.00863
|
|
15 2 S 1S -0.00661 -0.02394 0.00000 0.00963 -0.02233
|
|
16 2S 0.02566 0.09829 0.00000 -0.05874 0.15497
|
|
17 3S -0.04385 -0.14973 0.00000 0.03243 -0.04655
|
|
18 4S -0.06814 -0.33941 0.00000 0.52842 -1.29659
|
|
19 5PX -0.10573 -0.13416 0.00000 -0.08643 0.07809
|
|
20 5PY 0.11648 -0.15068 0.00000 0.06024 0.05625
|
|
21 5PZ 0.00000 0.00000 -0.24248 0.00000 0.00000
|
|
22 6PX 0.23257 0.29978 0.00000 0.17773 -0.16850
|
|
23 6PY -0.26197 0.34128 0.00000 -0.12591 -0.11611
|
|
24 6PZ 0.00000 0.00000 0.56025 0.00000 0.00000
|
|
25 7PX 0.13531 0.23977 0.00000 0.70963 -0.71331
|
|
26 7PY -0.13910 0.25402 0.00000 -0.39336 -0.57455
|
|
27 7PZ 0.00000 0.00000 0.56677 0.00000 0.00000
|
|
28 8D 0 -0.00203 -0.04301 0.00000 -0.01062 -0.03689
|
|
29 8D+1 0.00000 0.00000 0.01285 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00367 0.00000 0.00000
|
|
31 8D+2 0.07540 -0.01248 0.00000 -0.06288 -0.02892
|
|
32 8D-2 -0.02588 -0.00016 0.00000 0.00717 -0.02000
|
|
33 3 H 1S 0.27394 0.18263 0.00000 -0.11868 0.07366
|
|
34 2S 0.13874 0.07902 0.00000 -1.06079 1.25549
|
|
35 3PX -0.01885 -0.01150 0.00000 0.00317 -0.00991
|
|
36 3PY -0.00198 0.01072 0.00000 -0.01114 -0.00536
|
|
37 3PZ 0.00000 0.00000 0.02014 0.00000 0.00000
|
|
38 4 H 1S 0.27151 0.05017 0.00000 0.00733 -0.01311
|
|
39 2S 0.12358 0.02258 0.00000 -0.57408 -0.57885
|
|
40 3PX 0.01654 -0.00017 0.00000 -0.00807 -0.00957
|
|
41 3PY -0.00070 -0.00815 0.00000 0.00464 -0.00664
|
|
42 3PZ 0.00000 0.00000 -0.00355 0.00000 0.00000
|
|
43 5 H 1S -0.01751 -0.11330 -0.11529 -0.02109 -0.00147
|
|
44 2S -0.00893 -0.07275 -0.07499 -0.62722 -0.45218
|
|
45 3PX -0.00684 0.00096 0.00270 0.00379 0.00609
|
|
46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155
|
|
47 3PZ 0.00064 0.00880 0.00176 0.00895 0.00443
|
|
48 6 H 1S -0.01751 -0.11330 0.11529 -0.02109 -0.00147
|
|
49 2S -0.00893 -0.07275 0.07499 -0.62722 -0.45218
|
|
50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609
|
|
51 3PY 0.00739 -0.00272 -0.00180 -0.00061 -0.00155
|
|
52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139
|
|
1 1 C 1S 0.01247 -0.00951 0.00000 0.00887 -0.00100
|
|
2 2S 0.02800 -0.01130 0.00000 -0.04430 -0.06322
|
|
3 3S -0.59923 0.32936 0.00000 0.10794 -0.05333
|
|
4 4PX 0.13642 0.25895 0.00000 -0.10117 -0.23584
|
|
5 4PY -0.30079 0.15940 0.00000 0.04114 0.25057
|
|
6 4PZ 0.00000 0.00000 -0.29742 0.00000 0.00000
|
|
7 5PX 0.62101 1.28662 0.00000 0.37072 0.74919
|
|
8 5PY -1.06348 0.57597 0.00000 0.49764 -0.70689
|
|
9 5PZ 0.00000 0.00000 -1.44073 0.00000 0.00000
|
|
10 6D 0 0.00366 0.01296 0.00000 -0.06955 -0.02403
|
|
11 6D+1 0.00000 0.00000 -0.01333 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00797 0.00000 0.00000
|
|
13 6D+2 -0.00129 -0.00713 0.00000 -0.00796 0.11623
|
|
14 6D-2 -0.01078 0.00901 0.00000 -0.07755 -0.06627
|
|
15 2 S 1S -0.01323 0.00499 0.00000 0.01395 -0.00533
|
|
16 2S 0.07026 -0.02612 0.00000 -0.02447 -0.00503
|
|
17 3S -0.06308 0.02472 0.00000 0.14799 -0.08351
|
|
18 4S -0.57776 0.24403 0.00000 -0.06024 -0.12412
|
|
19 5PX -0.04770 0.02035 0.00000 0.02356 -0.03426
|
|
20 5PY 0.09141 -0.03691 0.00000 -0.05362 0.08857
|
|
21 5PZ 0.00000 0.00000 0.00301 0.00000 0.00000
|
|
22 6PX 0.11048 -0.02622 0.00000 -0.14685 0.17602
|
|
23 6PY -0.18288 0.07017 0.00000 0.19951 -0.37750
|
|
24 6PZ 0.00000 0.00000 -0.02280 0.00000 0.00000
|
|
25 7PX 0.22481 -0.32999 0.00000 0.13820 -0.42600
|
|
26 7PY -0.95133 0.44672 0.00000 0.08400 0.15834
|
|
27 7PZ 0.00000 0.00000 0.18340 0.00000 0.00000
|
|
28 8D 0 -0.01111 -0.02364 0.00000 0.19698 0.01714
|
|
29 8D+1 0.00000 0.00000 0.03192 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.04236 0.00000 0.00000
|
|
31 8D+2 -0.08513 0.06089 0.00000 -0.23825 0.24523
|
|
32 8D-2 0.02592 0.03615 0.00000 0.19533 0.23840
|
|
33 3 H 1S -0.13123 0.09038 0.00000 -0.71828 0.21002
|
|
34 2S -0.32407 0.18028 0.00000 0.88153 -0.31543
|
|
35 3PX -0.00394 0.00485 0.00000 -0.03187 -0.00189
|
|
36 3PY 0.00020 0.01315 0.00000 0.04812 0.08982
|
|
37 3PZ 0.00000 0.00000 0.00930 0.00000 0.00000
|
|
38 4 H 1S 0.07470 0.04206 0.00000 0.30152 0.64333
|
|
39 2S 1.56483 1.56083 0.00000 -0.16363 -0.24579
|
|
40 3PX 0.01696 0.01908 0.00000 -0.01403 -0.01893
|
|
41 3PY -0.00722 -0.00737 0.00000 0.04396 -0.00242
|
|
42 3PZ 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
43 5 H 1S -0.01278 -0.03355 0.05013 -0.28001 -0.08080
|
|
44 2S 0.23226 -1.28169 1.83196 -0.07092 0.13962
|
|
45 3PX -0.00157 0.00520 -0.01062 0.00411 0.00767
|
|
46 3PY -0.00844 0.01062 -0.01033 -0.00658 -0.00515
|
|
47 3PZ -0.00201 0.01369 -0.01832 -0.02155 -0.00769
|
|
48 6 H 1S -0.01278 -0.03355 -0.05013 -0.28001 -0.08080
|
|
49 2S 0.23226 -1.28169 -1.83196 -0.07092 0.13962
|
|
50 3PX -0.00157 0.00520 0.01062 0.00411 0.00767
|
|
51 3PY -0.00844 0.01062 0.01033 -0.00658 -0.00515
|
|
52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823
|
|
1 1 C 1S 0.00000 -0.01297 0.00172 0.00000 0.00000
|
|
2 2S 0.00000 0.12944 0.17349 0.00000 0.00000
|
|
3 3S 0.00000 0.06288 -0.64504 0.00000 0.00000
|
|
4 4PX 0.00000 -0.16050 0.04744 0.00000 0.00000
|
|
5 4PY 0.00000 -0.47439 -0.29872 0.00000 0.00000
|
|
6 4PZ -0.24784 0.00000 0.00000 0.08486 0.22152
|
|
7 5PX 0.00000 0.59258 0.00886 0.00000 0.00000
|
|
8 5PY 0.00000 0.89127 0.63963 0.00000 0.00000
|
|
9 5PZ 0.99024 0.00000 0.00000 -0.16763 -0.37821
|
|
10 6D 0 0.00000 -0.09055 0.01894 0.00000 0.00000
|
|
11 6D+1 -0.11877 0.00000 0.00000 -0.03728 0.01406
|
|
12 6D-1 -0.11635 0.00000 0.00000 0.06434 -0.09652
|
|
13 6D+2 0.00000 -0.03581 0.10491 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.01347 0.04405 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00393 0.03252 0.00000 0.00000
|
|
16 2S 0.00000 0.04491 0.01353 0.00000 0.00000
|
|
17 3S 0.00000 0.13135 0.47409 0.00000 0.00000
|
|
18 4S 0.00000 0.17853 0.06728 0.00000 0.00000
|
|
19 5PX 0.00000 0.00455 0.16982 0.00000 0.00000
|
|
20 5PY 0.00000 -0.03611 0.21664 0.00000 0.00000
|
|
21 5PZ 0.04265 0.00000 0.00000 0.29772 0.03680
|
|
22 6PX 0.00000 0.05107 -0.66727 0.00000 0.00000
|
|
23 6PY 0.00000 0.22675 -0.83422 0.00000 0.00000
|
|
24 6PZ -0.12199 0.00000 0.00000 -1.20070 -0.12585
|
|
25 7PX 0.00000 -0.42772 0.65076 0.00000 0.00000
|
|
26 7PY 0.00000 -0.13229 1.19847 0.00000 0.00000
|
|
27 7PZ -0.22998 0.00000 0.00000 1.21052 0.07688
|
|
28 8D 0 0.00000 -0.43568 -0.12186 0.00000 0.00000
|
|
29 8D+1 -0.06939 0.00000 0.00000 -0.05659 0.86123
|
|
30 8D-1 0.32916 0.00000 0.00000 -0.20398 0.15918
|
|
31 8D+2 0.00000 -0.07361 -0.09646 0.00000 0.00000
|
|
32 8D-2 0.00000 0.09184 -0.14199 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.43377 0.00398 0.00000 0.00000
|
|
34 2S 0.00000 -0.25577 -0.02524 0.00000 0.00000
|
|
35 3PX 0.00000 0.01217 0.03560 0.00000 0.00000
|
|
36 3PY 0.00000 0.02484 -0.07201 0.00000 0.00000
|
|
37 3PZ -0.02235 0.00000 0.00000 -0.02589 0.19381
|
|
38 4 H 1S 0.00000 0.10046 0.12150 0.00000 0.00000
|
|
39 2S 0.00000 -0.03384 -0.01496 0.00000 0.00000
|
|
40 3PX 0.00000 0.00562 -0.03301 0.00000 0.00000
|
|
41 3PY 0.00000 -0.02347 -0.01489 0.00000 0.00000
|
|
42 3PZ 0.03628 0.00000 0.00000 0.02593 0.00369
|
|
43 5 H 1S -0.61964 -0.34798 -0.00072 -0.03563 -0.08656
|
|
44 2S 0.19534 0.04321 -0.10719 -0.06898 0.26081
|
|
45 3PX -0.02683 0.01037 0.02827 -0.01146 -0.02283
|
|
46 3PY -0.02158 0.01496 -0.03974 -0.03567 -0.05462
|
|
47 3PZ -0.01222 -0.00778 0.01232 0.00206 -0.03883
|
|
48 6 H 1S 0.61964 -0.34798 -0.00072 0.03563 0.08656
|
|
49 2S -0.19534 0.04321 -0.10719 0.06898 -0.26081
|
|
50 3PX 0.02683 0.01037 0.02827 0.01146 0.02283
|
|
51 3PY 0.02158 0.01496 -0.03974 0.03567 0.05462
|
|
52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506
|
|
1 1 C 1S -0.03758 -0.02006 -0.01368 0.00000 -0.02256
|
|
2 2S 0.34284 0.06681 0.07418 0.00000 0.11360
|
|
3 3S -0.70750 -0.08395 -0.15245 0.00000 -0.26847
|
|
4 4PX -0.02677 0.46247 0.35139 0.00000 -0.62610
|
|
5 4PY -0.29841 -0.09581 0.01414 0.00000 0.01068
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.82660 0.00000
|
|
7 5PX -0.03075 -1.29363 -0.21955 0.00000 1.46278
|
|
8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973
|
|
9 5PZ 0.00000 0.00000 0.00000 2.02668 0.00000
|
|
10 6D 0 0.08825 -0.03608 -0.22593 0.00000 0.13588
|
|
11 6D+1 0.00000 0.00000 0.00000 0.18820 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.27280 0.00000
|
|
13 6D+2 0.01992 0.05939 0.13754 0.00000 -0.09324
|
|
14 6D-2 -0.04240 -0.20883 0.05779 0.00000 0.18264
|
|
15 2 S 1S -0.03748 -0.05352 -0.03454 0.00000 -0.05528
|
|
16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810
|
|
17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223
|
|
18 4S 1.28463 1.64875 0.98245 0.00000 1.73627
|
|
19 5PX -0.16795 0.13762 -0.02021 0.00000 0.12841
|
|
20 5PY 0.17900 -0.00419 -0.01776 0.00000 -0.01447
|
|
21 5PZ 0.00000 0.00000 0.00000 0.01396 0.00000
|
|
22 6PX 0.66741 -0.53645 0.08797 0.00000 -0.53736
|
|
23 6PY -0.69301 0.02902 0.06031 0.00000 0.06670
|
|
24 6PZ 0.00000 0.00000 0.00000 -0.05761 0.00000
|
|
25 7PX -0.85273 0.98471 0.00892 0.00000 0.83648
|
|
26 7PY 1.42657 0.02953 0.10048 0.00000 -0.05828
|
|
27 7PZ 0.00000 0.00000 0.00000 -0.19219 0.00000
|
|
28 8D 0 0.17220 0.03764 0.16471 0.00000 0.19344
|
|
29 8D+1 0.00000 0.00000 0.00000 0.26971 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 -0.22377 0.00000
|
|
31 8D+2 -0.20688 0.17474 0.04077 0.00000 0.09147
|
|
32 8D-2 0.12470 0.42934 -0.56404 0.00000 -0.20524
|
|
33 3 H 1S -0.17849 0.25588 0.04094 0.00000 0.18513
|
|
34 2S 0.67686 -0.94438 -0.34392 0.00000 -1.10622
|
|
35 3PX -0.07997 0.15617 0.00233 0.00000 0.12971
|
|
36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766
|
|
37 3PZ 0.00000 0.00000 0.00000 0.07150 0.00000
|
|
38 4 H 1S -0.38512 -0.09342 0.35609 0.00000 -0.24377
|
|
39 2S -0.10288 -0.91302 -0.68345 0.00000 1.43799
|
|
40 3PX 0.06007 -0.09996 -0.12175 0.00000 0.23244
|
|
41 3PY -0.06460 0.10809 -0.01786 0.00000 -0.06270
|
|
42 3PZ 0.00000 0.00000 0.00000 -0.01472 0.00000
|
|
43 5 H 1S -0.20598 -0.12744 -0.33212 0.11232 -0.12564
|
|
44 2S -0.15839 0.47048 0.37298 -1.48900 -0.52844
|
|
45 3PX -0.03764 -0.06041 0.06582 0.09779 0.00870
|
|
46 3PY -0.03318 -0.07442 -0.01678 0.11056 0.01527
|
|
47 3PZ -0.01913 -0.04554 -0.14536 0.17498 0.04831
|
|
48 6 H 1S -0.20598 -0.12744 -0.33212 -0.11232 -0.12564
|
|
49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844
|
|
50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870
|
|
51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527
|
|
52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740
|
|
1 1 C 1S 0.00000 0.04997 -0.01646 -0.03057 0.00000
|
|
2 2S 0.00000 -0.68230 -1.21867 0.26874 0.00000
|
|
3 3S 0.00000 1.35322 2.20377 0.03707 0.00000
|
|
4 4PX 0.00000 -0.04473 -0.00577 -0.05947 0.00000
|
|
5 4PY 0.00000 -0.60832 0.33582 -0.37027 0.00000
|
|
6 4PZ -0.17627 0.00000 0.00000 0.00000 -0.06777
|
|
7 5PX 0.00000 0.19283 -0.15745 0.19510 0.00000
|
|
8 5PY 0.00000 1.30584 0.38582 0.16840 0.00000
|
|
9 5PZ -0.23966 0.00000 0.00000 0.00000 0.71136
|
|
10 6D 0 0.00000 0.11886 0.02263 0.09620 0.00000
|
|
11 6D+1 0.26201 0.00000 0.00000 0.00000 0.26914
|
|
12 6D-1 -0.13719 0.00000 0.00000 0.00000 -0.40278
|
|
13 6D+2 0.00000 0.15035 0.07750 0.01201 0.00000
|
|
14 6D-2 0.00000 0.03552 -0.03624 -0.22981 0.00000
|
|
15 2 S 1S 0.00000 -0.02776 -0.04576 0.00940 0.00000
|
|
16 2S 0.00000 -0.11231 -0.19346 0.02044 0.00000
|
|
17 3S 0.00000 -0.55661 -0.94571 0.16245 0.00000
|
|
18 4S 0.00000 1.25243 1.33975 -0.18278 0.00000
|
|
19 5PX 0.00000 -0.02408 0.00131 -0.00750 0.00000
|
|
20 5PY 0.00000 -0.02274 0.05814 -0.02829 0.00000
|
|
21 5PZ 0.06898 0.00000 0.00000 0.00000 -0.01960
|
|
22 6PX 0.00000 0.10455 -0.05954 -0.00504 0.00000
|
|
23 6PY 0.00000 0.09864 -0.32587 0.17592 0.00000
|
|
24 6PZ -0.29572 0.00000 0.00000 0.00000 0.12212
|
|
25 7PX 0.00000 -0.16623 0.48248 0.11301 0.00000
|
|
26 7PY 0.00000 0.44677 0.45062 -0.31164 0.00000
|
|
27 7PZ 0.40063 0.00000 0.00000 0.00000 -0.37381
|
|
28 8D 0 0.00000 0.21464 -0.66795 -0.08192 0.00000
|
|
29 8D+1 -0.09678 0.00000 0.00000 0.00000 0.00727
|
|
30 8D-1 0.71017 0.00000 0.00000 0.00000 -0.57020
|
|
31 8D+2 0.00000 -0.02210 -0.01691 0.82513 0.00000
|
|
32 8D-2 0.00000 0.00698 -0.16744 -0.24453 0.00000
|
|
33 3 H 1S 0.00000 0.00338 -0.55677 -0.69731 0.00000
|
|
34 2S 0.00000 0.07441 -0.16211 0.31202 0.00000
|
|
35 3PX 0.00000 0.01469 -0.01235 -0.15592 0.00000
|
|
36 3PY 0.00000 -0.02002 0.07024 -0.11844 0.00000
|
|
37 3PZ -0.05457 0.00000 0.00000 0.00000 -0.09039
|
|
38 4 H 1S 0.00000 0.40724 -0.28413 -0.07827 0.00000
|
|
39 2S 0.00000 -0.66513 -0.57125 0.18119 0.00000
|
|
40 3PX 0.00000 -0.17691 -0.06002 0.08926 0.00000
|
|
41 3PY 0.00000 -0.01291 0.03162 0.14887 0.00000
|
|
42 3PZ -0.17454 0.00000 0.00000 0.00000 -0.15681
|
|
43 5 H 1S 0.35696 0.37603 -0.19127 -0.06622 -0.18792
|
|
44 2S -0.27414 -0.91102 -0.52960 -0.04476 -0.21084
|
|
45 3PX 0.12284 0.10636 0.00086 -0.05960 0.14795
|
|
46 3PY -0.03473 0.03141 0.01368 -0.12470 -0.32782
|
|
47 3PZ 0.03451 0.17396 0.06426 0.05516 0.06381
|
|
48 6 H 1S -0.35696 0.37603 -0.19127 -0.06622 0.18792
|
|
49 2S 0.27414 -0.91102 -0.52960 -0.04476 0.21084
|
|
50 3PX -0.12284 0.10636 0.00086 -0.05960 -0.14795
|
|
51 3PY 0.03473 0.03141 0.01368 -0.12470 0.32782
|
|
52 3PZ 0.03451 -0.17396 -0.06426 -0.05516 0.06381
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052
|
|
1 1 C 1S -0.02122 -0.14231 0.00000 0.00000 -0.00542
|
|
2 2S 0.11449 -1.54666 0.00000 0.00000 0.15009
|
|
3 3S 0.10940 4.99036 0.00000 0.00000 0.04426
|
|
4 4PX 0.06724 0.02056 0.00000 0.00000 0.12250
|
|
5 4PY -0.18289 -0.02909 0.00000 0.00000 -0.14251
|
|
6 4PZ 0.00000 0.00000 -0.00640 -0.00683 0.00000
|
|
7 5PX -0.68702 -0.00411 0.00000 0.00000 0.18315
|
|
8 5PY 0.05371 -0.82396 0.00000 0.00000 -0.09270
|
|
9 5PZ 0.00000 0.00000 0.04901 0.04371 0.00000
|
|
10 6D 0 -0.16634 0.06445 0.00000 0.00000 0.14998
|
|
11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000
|
|
13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658
|
|
14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897
|
|
15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928
|
|
16 2S -0.02909 0.35472 0.00000 0.00000 0.05505
|
|
17 3S -0.08822 1.35123 0.00000 0.00000 0.21616
|
|
18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316
|
|
19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423
|
|
20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112
|
|
21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000
|
|
22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370
|
|
23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627
|
|
24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000
|
|
25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806
|
|
26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052
|
|
27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000
|
|
28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267
|
|
29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000
|
|
31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275
|
|
32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401
|
|
33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661
|
|
34 2S -0.02052 0.18390 0.00000 0.00000 0.10324
|
|
35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956
|
|
36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476
|
|
37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000
|
|
38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859
|
|
39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122
|
|
40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388
|
|
41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905
|
|
42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000
|
|
43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864
|
|
44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612
|
|
45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707
|
|
46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676
|
|
47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741
|
|
48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864
|
|
49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612
|
|
50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707
|
|
51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676
|
|
52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726
|
|
1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000
|
|
2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000
|
|
3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000
|
|
4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000
|
|
5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000
|
|
6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841
|
|
7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000
|
|
8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000
|
|
9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192
|
|
10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000
|
|
11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503
|
|
12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086
|
|
13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000
|
|
14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000
|
|
15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000
|
|
16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000
|
|
17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000
|
|
18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000
|
|
19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000
|
|
20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000
|
|
21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251
|
|
22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000
|
|
23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000
|
|
24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107
|
|
25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000
|
|
26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000
|
|
27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878
|
|
28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000
|
|
29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803
|
|
30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868
|
|
31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000
|
|
32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000
|
|
33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000
|
|
34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000
|
|
35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000
|
|
36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000
|
|
37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783
|
|
38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000
|
|
39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000
|
|
40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000
|
|
41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000
|
|
42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421
|
|
43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271
|
|
44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992
|
|
45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866
|
|
46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265
|
|
47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121
|
|
48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271
|
|
49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992
|
|
50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866
|
|
51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265
|
|
52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938
|
|
1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380
|
|
2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585
|
|
3 3S -0.32705 0.18459 0.00000 0.02799 1.20365
|
|
4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254
|
|
5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975
|
|
6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000
|
|
7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333
|
|
8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106
|
|
9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000
|
|
10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374
|
|
11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000
|
|
13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564
|
|
14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502
|
|
15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007
|
|
16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777
|
|
17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095
|
|
18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237
|
|
19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026
|
|
20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907
|
|
21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000
|
|
22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036
|
|
23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140
|
|
24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000
|
|
25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113
|
|
26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616
|
|
27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000
|
|
28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010
|
|
29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000
|
|
31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739
|
|
32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853
|
|
33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605
|
|
34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347
|
|
35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398
|
|
36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680
|
|
37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000
|
|
38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753
|
|
39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490
|
|
40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643
|
|
41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164
|
|
42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000
|
|
43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541
|
|
44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490
|
|
45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454
|
|
46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632
|
|
47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462
|
|
48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541
|
|
49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490
|
|
50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454
|
|
51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632
|
|
52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462
|
|
51 52
|
|
V V
|
|
Eigenvalues -- 2.76920 2.78685
|
|
1 1 C 1S 0.00000 -0.00156
|
|
2 2S 0.00000 0.07604
|
|
3 3S 0.00000 0.01021
|
|
4 4PX 0.00000 1.35472
|
|
5 4PY 0.00000 0.11044
|
|
6 4PZ 1.39406 0.00000
|
|
7 5PX 0.00000 1.08618
|
|
8 5PY 0.00000 0.07001
|
|
9 5PZ 1.08837 0.00000
|
|
10 6D 0 0.00000 1.02837
|
|
11 6D+1 1.08658 0.00000
|
|
12 6D-1 0.86106 0.00000
|
|
13 6D+2 0.00000 -0.66281
|
|
14 6D-2 0.00000 0.73149
|
|
15 2 S 1S 0.00000 0.00032
|
|
16 2S 0.00000 -0.02747
|
|
17 3S 0.00000 -0.03209
|
|
18 4S 0.00000 0.25175
|
|
19 5PX 0.00000 -0.01998
|
|
20 5PY 0.00000 0.00370
|
|
21 5PZ -0.00171 0.00000
|
|
22 6PX 0.00000 0.08105
|
|
23 6PY 0.00000 -0.01827
|
|
24 6PZ -0.00205 0.00000
|
|
25 7PX 0.00000 0.07257
|
|
26 7PY 0.00000 0.01420
|
|
27 7PZ -0.08867 0.00000
|
|
28 8D 0 0.00000 -0.09396
|
|
29 8D+1 -0.03201 0.00000
|
|
30 8D-1 0.00900 0.00000
|
|
31 8D+2 0.00000 0.14904
|
|
32 8D-2 0.00000 -0.00224
|
|
33 3 H 1S 0.00000 -0.16262
|
|
34 2S 0.00000 -0.15425
|
|
35 3PX 0.00000 0.18373
|
|
36 3PY 0.00000 -0.10728
|
|
37 3PZ 0.01562 0.00000
|
|
38 4 H 1S 0.00000 1.49357
|
|
39 2S 0.00000 0.73585
|
|
40 3PX 0.00000 1.25561
|
|
41 3PY 0.00000 -0.35454
|
|
42 3PZ 0.00154 0.00000
|
|
43 5 H 1S -1.31086 -0.79695
|
|
44 2S -0.63747 -0.37549
|
|
45 3PX 0.50937 0.31293
|
|
46 3PY 0.42812 0.27809
|
|
47 3PZ 0.96830 0.58421
|
|
48 6 H 1S 1.31086 -0.79695
|
|
49 2S 0.63747 -0.37549
|
|
50 3PX -0.50937 0.31293
|
|
51 3PY -0.42812 0.27809
|
|
52 3PZ 0.96830 -0.58421
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02972
|
|
2 2S -0.05209 0.14171
|
|
3 3S -0.05983 0.10261 0.08067
|
|
4 4PX -0.00028 0.00062 0.00270 0.18975
|
|
5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201
|
|
8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216
|
|
14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054
|
|
15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577
|
|
16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956
|
|
17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808
|
|
18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136
|
|
19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013
|
|
20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029
|
|
23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363
|
|
26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474
|
|
32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424
|
|
33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661
|
|
34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830
|
|
35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026
|
|
36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195
|
|
39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044
|
|
40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414
|
|
41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
|
|
44 2S -0.00232 0.00712 0.00110 0.02840 0.02418
|
|
45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
|
|
46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
|
|
47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470
|
|
48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
|
|
49 2S -0.00232 0.00712 0.00110 0.02840 0.02418
|
|
50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
|
|
51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
|
|
52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470
|
|
6 7 8 9 10
|
|
6 4PZ 0.19070
|
|
7 5PX 0.00000 0.04521
|
|
8 5PY 0.00000 -0.00228 0.04559
|
|
9 5PZ 0.08880 0.00000 0.00000 0.04145
|
|
10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082
|
|
11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000
|
|
12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000
|
|
13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035
|
|
14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022
|
|
15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064
|
|
16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230
|
|
17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364
|
|
18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074
|
|
19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050
|
|
20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341
|
|
21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000
|
|
22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125
|
|
23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768
|
|
24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000
|
|
25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163
|
|
26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490
|
|
27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000
|
|
28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078
|
|
29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000
|
|
30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000
|
|
31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101
|
|
32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040
|
|
33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164
|
|
34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037
|
|
35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025
|
|
36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021
|
|
37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000
|
|
38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621
|
|
39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184
|
|
40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032
|
|
41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037
|
|
42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000
|
|
43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527
|
|
44 2S 0.05226 0.01347 0.01252 0.02480 0.00241
|
|
45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005
|
|
46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004
|
|
47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040
|
|
48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527
|
|
49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241
|
|
50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005
|
|
51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004
|
|
52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040
|
|
11 12 13 14 15
|
|
11 6D+1 0.00048
|
|
12 6D-1 0.00038 0.00083
|
|
13 6D+2 0.00000 0.00000 0.00127
|
|
14 6D-2 0.00000 0.00000 -0.00012 0.00029
|
|
15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395
|
|
16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123
|
|
17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774
|
|
18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453
|
|
19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264
|
|
20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206
|
|
21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679
|
|
23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484
|
|
24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617
|
|
26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452
|
|
27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019
|
|
29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050
|
|
32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011
|
|
33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662
|
|
34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204
|
|
35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164
|
|
36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004
|
|
37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216
|
|
39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130
|
|
40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008
|
|
41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006
|
|
42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087
|
|
44 2S 0.00275 0.00276 0.00061 0.00101 0.00029
|
|
45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005
|
|
46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010
|
|
47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005
|
|
48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087
|
|
49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029
|
|
50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005
|
|
51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010
|
|
52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005
|
|
16 17 18 19 20
|
|
16 2S 1.15590
|
|
17 3S -0.10169 0.23379
|
|
18 4S -0.17212 0.25795 0.32236
|
|
19 5PX -0.01082 0.01715 0.04526 1.03375
|
|
20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127
|
|
23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619
|
|
26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290
|
|
32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219
|
|
33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003
|
|
34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675
|
|
35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078
|
|
36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644
|
|
39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767
|
|
40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026
|
|
41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
|
|
44 2S -0.00168 0.00223 0.01461 0.00584 0.01060
|
|
45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
|
|
46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
|
|
47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060
|
|
48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
|
|
49 2S -0.00168 0.00223 0.01461 0.00584 0.01060
|
|
50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
|
|
51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
|
|
52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060
|
|
21 22 23 24 25
|
|
21 5PZ 1.05581
|
|
22 6PX 0.00000 0.19914
|
|
23 6PY 0.00000 0.02510 0.20099
|
|
24 6PZ -0.13383 0.00000 0.00000 0.33005
|
|
25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358
|
|
26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907
|
|
27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000
|
|
28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168
|
|
29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000
|
|
30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000
|
|
31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222
|
|
32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098
|
|
33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802
|
|
34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635
|
|
35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739
|
|
36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242
|
|
37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000
|
|
38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244
|
|
39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178
|
|
40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013
|
|
41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077
|
|
42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000
|
|
43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817
|
|
44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178
|
|
45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028
|
|
46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001
|
|
47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045
|
|
48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817
|
|
49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178
|
|
50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028
|
|
51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001
|
|
52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045
|
|
26 27 28 29 30
|
|
26 7PY 0.08669
|
|
27 7PZ 0.00000 0.32823
|
|
28 8D 0 -0.01113 0.00000 0.00227
|
|
29 8D+1 0.00000 0.00768 0.00000 0.00019
|
|
30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073
|
|
31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000
|
|
32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000
|
|
33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000
|
|
34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000
|
|
35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000
|
|
36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000
|
|
37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016
|
|
38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000
|
|
39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000
|
|
40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000
|
|
41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000
|
|
42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033
|
|
43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763
|
|
44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250
|
|
45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033
|
|
46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025
|
|
47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032
|
|
48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763
|
|
49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250
|
|
50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033
|
|
51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025
|
|
52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032
|
|
31 32 33 34 35
|
|
31 8D+2 0.00836
|
|
32 8D-2 -0.00132 0.00107
|
|
33 3 H 1S 0.02671 -0.00413 0.18222
|
|
34 2S 0.01238 -0.00250 0.06960 0.03032
|
|
35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138
|
|
36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148
|
|
39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141
|
|
40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005
|
|
41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
|
|
44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
|
|
45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
|
|
46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
|
|
47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003
|
|
48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
|
|
49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
|
|
50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
|
|
51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
|
|
52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003
|
|
36 37 38 39 40
|
|
36 3PY 0.00013
|
|
37 3PZ 0.00000 0.00042
|
|
38 4 H 1S -0.00020 0.00000 0.18629
|
|
39 2S -0.00006 0.00000 0.05990 0.02228
|
|
40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116
|
|
41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031
|
|
42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240
|
|
44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029
|
|
45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047
|
|
46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
|
|
47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036
|
|
48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240
|
|
49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029
|
|
50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047
|
|
51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
|
|
52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036
|
|
41 42 43 44 45
|
|
41 3PY 0.00021
|
|
42 3PZ 0.00000 0.00018
|
|
43 5 H 1S 0.00148 0.00431 0.18781
|
|
44 2S 0.00101 0.00161 0.06303 0.02552
|
|
45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038
|
|
46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017
|
|
47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040
|
|
48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228
|
|
49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139
|
|
50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003
|
|
51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009
|
|
52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007
|
|
46 47 48 49 50
|
|
46 3PY 0.00024
|
|
47 3PZ 0.00032 0.00093
|
|
48 6 H 1S 0.00128 -0.00396 0.18781
|
|
49 2S 0.00096 -0.00055 0.06303 0.02552
|
|
50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038
|
|
51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017
|
|
52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040
|
|
51 52
|
|
51 3PY 0.00024
|
|
52 3PZ -0.00032 0.00093
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02972
|
|
2 2S -0.05209 0.14171
|
|
3 3S -0.05983 0.10261 0.08067
|
|
4 4PX -0.00028 0.00062 0.00270 0.18975
|
|
5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201
|
|
8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00130 -0.00182 -0.00303 -0.00657 0.01216
|
|
14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054
|
|
15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577
|
|
16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956
|
|
17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808
|
|
18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136
|
|
19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013
|
|
20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029
|
|
23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363
|
|
26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00686 -0.01383 -0.01466 -0.00306 0.02474
|
|
32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424
|
|
33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661
|
|
34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830
|
|
35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026
|
|
36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195
|
|
39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044
|
|
40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414
|
|
41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
|
|
44 2S -0.00232 0.00712 0.00110 0.02840 0.02418
|
|
45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
|
|
46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
|
|
47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470
|
|
48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
|
|
49 2S -0.00232 0.00712 0.00110 0.02840 0.02418
|
|
50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
|
|
51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
|
|
52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470
|
|
6 7 8 9 10
|
|
6 4PZ 0.19070
|
|
7 5PX 0.00000 0.04521
|
|
8 5PY 0.00000 -0.00228 0.04559
|
|
9 5PZ 0.08880 0.00000 0.00000 0.04145
|
|
10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082
|
|
11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000
|
|
12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000
|
|
13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035
|
|
14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022
|
|
15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064
|
|
16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230
|
|
17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364
|
|
18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074
|
|
19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050
|
|
20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341
|
|
21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000
|
|
22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125
|
|
23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768
|
|
24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000
|
|
25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163
|
|
26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490
|
|
27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000
|
|
28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078
|
|
29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000
|
|
30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000
|
|
31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101
|
|
32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040
|
|
33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164
|
|
34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037
|
|
35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025
|
|
36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021
|
|
37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000
|
|
38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621
|
|
39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184
|
|
40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032
|
|
41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037
|
|
42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000
|
|
43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527
|
|
44 2S 0.05226 0.01347 0.01252 0.02480 0.00241
|
|
45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005
|
|
46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004
|
|
47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040
|
|
48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527
|
|
49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241
|
|
50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005
|
|
51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004
|
|
52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040
|
|
11 12 13 14 15
|
|
11 6D+1 0.00048
|
|
12 6D-1 0.00038 0.00083
|
|
13 6D+2 0.00000 0.00000 0.00127
|
|
14 6D-2 0.00000 0.00000 -0.00012 0.00029
|
|
15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395
|
|
16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123
|
|
17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774
|
|
18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453
|
|
19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264
|
|
20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206
|
|
21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679
|
|
23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484
|
|
24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617
|
|
26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452
|
|
27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019
|
|
29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050
|
|
32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011
|
|
33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662
|
|
34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204
|
|
35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164
|
|
36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004
|
|
37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216
|
|
39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130
|
|
40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008
|
|
41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006
|
|
42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087
|
|
44 2S 0.00275 0.00276 0.00061 0.00101 0.00029
|
|
45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005
|
|
46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010
|
|
47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005
|
|
48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087
|
|
49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029
|
|
50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005
|
|
51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010
|
|
52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005
|
|
16 17 18 19 20
|
|
16 2S 1.15590
|
|
17 3S -0.10169 0.23379
|
|
18 4S -0.17212 0.25795 0.32236
|
|
19 5PX -0.01082 0.01715 0.04526 1.03375
|
|
20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127
|
|
23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619
|
|
26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00207 -0.00250 -0.00238 -0.01005 0.01290
|
|
32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219
|
|
33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003
|
|
34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675
|
|
35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078
|
|
36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644
|
|
39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767
|
|
40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026
|
|
41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
|
|
44 2S -0.00168 0.00223 0.01461 0.00584 0.01060
|
|
45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
|
|
46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
|
|
47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060
|
|
48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
|
|
49 2S -0.00168 0.00223 0.01461 0.00584 0.01060
|
|
50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
|
|
51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
|
|
52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060
|
|
21 22 23 24 25
|
|
21 5PZ 1.05581
|
|
22 6PX 0.00000 0.19914
|
|
23 6PY 0.00000 0.02510 0.20099
|
|
24 6PZ -0.13383 0.00000 0.00000 0.33005
|
|
25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358
|
|
26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907
|
|
27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000
|
|
28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168
|
|
29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000
|
|
30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000
|
|
31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222
|
|
32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098
|
|
33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802
|
|
34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635
|
|
35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739
|
|
36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242
|
|
37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000
|
|
38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244
|
|
39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178
|
|
40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013
|
|
41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077
|
|
42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000
|
|
43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817
|
|
44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178
|
|
45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028
|
|
46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001
|
|
47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045
|
|
48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817
|
|
49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178
|
|
50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028
|
|
51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001
|
|
52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045
|
|
26 27 28 29 30
|
|
26 7PY 0.08669
|
|
27 7PZ 0.00000 0.32823
|
|
28 8D 0 -0.01113 0.00000 0.00227
|
|
29 8D+1 0.00000 0.00768 0.00000 0.00019
|
|
30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073
|
|
31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000
|
|
32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000
|
|
33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000
|
|
34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000
|
|
35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000
|
|
36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000
|
|
37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016
|
|
38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000
|
|
39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000
|
|
40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000
|
|
41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000
|
|
42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033
|
|
43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763
|
|
44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250
|
|
45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033
|
|
46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025
|
|
47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032
|
|
48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763
|
|
49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250
|
|
50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033
|
|
51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025
|
|
52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032
|
|
31 32 33 34 35
|
|
31 8D+2 0.00836
|
|
32 8D-2 -0.00132 0.00107
|
|
33 3 H 1S 0.02671 -0.00413 0.18222
|
|
34 2S 0.01238 -0.00250 0.06960 0.03032
|
|
35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138
|
|
36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148
|
|
39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141
|
|
40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005
|
|
41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
|
|
44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
|
|
45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
|
|
46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
|
|
47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003
|
|
48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
|
|
49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
|
|
50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
|
|
51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
|
|
52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003
|
|
36 37 38 39 40
|
|
36 3PY 0.00013
|
|
37 3PZ 0.00000 0.00042
|
|
38 4 H 1S -0.00020 0.00000 0.18629
|
|
39 2S -0.00006 0.00000 0.05990 0.02228
|
|
40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116
|
|
41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031
|
|
42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240
|
|
44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029
|
|
45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047
|
|
46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
|
|
47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036
|
|
48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240
|
|
49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029
|
|
50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047
|
|
51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
|
|
52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036
|
|
41 42 43 44 45
|
|
41 3PY 0.00021
|
|
42 3PZ 0.00000 0.00018
|
|
43 5 H 1S 0.00148 0.00431 0.18781
|
|
44 2S 0.00101 0.00161 0.06303 0.02552
|
|
45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038
|
|
46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017
|
|
47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040
|
|
48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228
|
|
49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139
|
|
50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003
|
|
51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009
|
|
52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007
|
|
46 47 48 49 50
|
|
46 3PY 0.00024
|
|
47 3PZ 0.00032 0.00093
|
|
48 6 H 1S 0.00128 -0.00396 0.18781
|
|
49 2S 0.00096 -0.00055 0.06303 0.02552
|
|
50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038
|
|
51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017
|
|
52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040
|
|
51 52
|
|
51 3PY 0.00024
|
|
52 3PZ -0.00032 0.00093
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05945
|
|
2 2S -0.02148 0.28341
|
|
3 3S -0.02149 0.16426 0.16135
|
|
4 4PX 0.00000 0.00000 0.00000 0.37950
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001
|
|
16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036
|
|
17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890
|
|
18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000
|
|
26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 -0.00027 0.00460 0.00404 0.00000 0.01048
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000
|
|
33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034
|
|
34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268
|
|
35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000
|
|
36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911
|
|
39 2S -0.00046 0.00718 0.00221 0.02338 0.00236
|
|
40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139
|
|
41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553
|
|
44 2S -0.00042 0.00674 0.00162 0.00523 0.00367
|
|
45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047
|
|
46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062
|
|
47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178
|
|
48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553
|
|
49 2S -0.00042 0.00674 0.00162 0.00523 0.00367
|
|
50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047
|
|
51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062
|
|
52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178
|
|
6 7 8 9 10
|
|
6 4PZ 0.38140
|
|
7 5PX 0.00000 0.09042
|
|
8 5PY 0.00000 0.00000 0.09118
|
|
9 5PZ 0.09426 0.00000 0.00000 0.08290
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006
|
|
17 3S 0.00000 0.00000 0.00826 0.00000 0.00066
|
|
18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010
|
|
19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011
|
|
21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000
|
|
22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197
|
|
24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000
|
|
25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031
|
|
27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000
|
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31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018
|
|
32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004
|
|
34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003
|
|
35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001
|
|
36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001
|
|
37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251
|
|
39 2S 0.00000 0.02910 0.00339 0.00000 0.00014
|
|
40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005
|
|
41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002
|
|
42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000
|
|
43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218
|
|
44 2S 0.01796 0.00631 0.00484 0.02168 0.00019
|
|
45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003
|
|
46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002
|
|
47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011
|
|
48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218
|
|
49 2S 0.01796 0.00631 0.00484 0.02168 0.00019
|
|
50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003
|
|
51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002
|
|
52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011
|
|
11 12 13 14 15
|
|
11 6D+1 0.00095
|
|
12 6D-1 0.00000 0.00167
|
|
13 6D+2 0.00000 0.00000 0.00254
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00058
|
|
15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790
|
|
16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915
|
|
17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254
|
|
18 4S 0.00000 0.00000 0.00119 0.00000 0.00387
|
|
19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000
|
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26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
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31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
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32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000
|
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33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006
|
|
34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007
|
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35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000
|
|
39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001
|
|
40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000
|
|
41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000
|
|
42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000
|
|
44 2S 0.00027 0.00022 0.00001 0.00004 0.00000
|
|
45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000
|
|
46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000
|
|
47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000
|
|
48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000
|
|
49 2S 0.00027 0.00022 0.00001 0.00004 0.00000
|
|
50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000
|
|
51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000
|
|
52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000
|
|
16 17 18 19 20
|
|
16 2S 2.31180
|
|
17 3S -0.03487 0.46758
|
|
18 4S -0.10224 0.43695 0.64472
|
|
19 5PX 0.00000 0.00000 0.00000 2.06749
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00179 0.01922 -0.00490 -0.00547 -0.00009
|
|
34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005
|
|
35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002
|
|
36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000
|
|
39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016
|
|
40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000
|
|
41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000
|
|
44 2S -0.00007 0.00048 0.00666 0.00002 0.00020
|
|
45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000
|
|
49 2S -0.00007 0.00048 0.00666 0.00002 0.00020
|
|
50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 2.11162
|
|
22 6PX 0.00000 0.39827
|
|
23 6PY 0.00000 0.00000 0.40197
|
|
24 6PZ -0.08874 0.00000 0.00000 0.66011
|
|
25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716
|
|
26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000
|
|
27 7PZ -0.02538 0.00000 0.00000 0.41005 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S 0.00000 0.11545 0.00184 0.00000 0.11412
|
|
34 2S 0.00000 0.03800 0.00098 0.00000 0.05321
|
|
35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161
|
|
36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020
|
|
37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000
|
|
38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231
|
|
39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435
|
|
40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061
|
|
44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184
|
|
45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
|
|
46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001
|
|
48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061
|
|
49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184
|
|
50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
|
|
51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001
|
|
26 27 28 29 30
|
|
26 7PY 0.17338
|
|
27 7PZ 0.00000 0.65645
|
|
28 8D 0 0.00000 0.00000 0.00453
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00037
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00028 0.00000 0.00436 0.00000 0.00000
|
|
34 2S 0.00021 0.00000 0.00048 0.00000 0.00000
|
|
35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000
|
|
36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000
|
|
37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001
|
|
38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000
|
|
39 2S -0.00650 0.00000 0.00008 0.00000 0.00000
|
|
40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000
|
|
41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000
|
|
42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001
|
|
43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029
|
|
44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025
|
|
45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000
|
|
46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001
|
|
47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029
|
|
49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025
|
|
50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000
|
|
51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001
|
|
52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 8D+2 0.01671
|
|
32 8D-2 0.00000 0.00214
|
|
33 3 H 1S 0.01657 0.00065 0.36443
|
|
34 2S 0.00236 0.00012 0.09534 0.06064
|
|
35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276
|
|
36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000
|
|
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000
|
|
39 2S -0.00053 0.00059 0.00066 0.00250 0.00003
|
|
40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000
|
|
41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000
|
|
44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002
|
|
45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000
|
|
47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000
|
|
49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002
|
|
50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000
|
|
52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
36 37 38 39 40
|
|
36 3PY 0.00026
|
|
37 3PZ 0.00000 0.00083
|
|
38 4 H 1S 0.00000 0.00000 0.37258
|
|
39 2S 0.00000 0.00000 0.08204 0.04456
|
|
40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231
|
|
41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032
|
|
44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007
|
|
45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008
|
|
46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004
|
|
48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032
|
|
49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007
|
|
50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008
|
|
51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004
|
|
41 42 43 44 45
|
|
41 3PY 0.00041
|
|
42 3PZ 0.00000 0.00036
|
|
43 5 H 1S 0.00001 0.00034 0.37562
|
|
44 2S 0.00002 0.00024 0.08633 0.05105
|
|
45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075
|
|
46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000
|
|
49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000
|
|
50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000
|
|
46 47 48 49 50
|
|
46 3PY 0.00048
|
|
47 3PZ 0.00000 0.00186
|
|
48 6 H 1S 0.00000 0.00059 0.37562
|
|
49 2S 0.00000 0.00016 0.08633 0.05105
|
|
50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
51 52
|
|
51 3PY 0.00048
|
|
52 3PZ 0.00000 0.00186
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99859 0.99929 0.99929 0.00000
|
|
2 2S 0.65158 0.32579 0.32579 0.00000
|
|
3 3S 0.48677 0.24338 0.24338 0.00000
|
|
4 4PX 0.70119 0.35059 0.35059 0.00000
|
|
5 4PY 0.58648 0.29324 0.29324 0.00000
|
|
6 4PZ 0.70333 0.35166 0.35166 0.00000
|
|
7 5PX 0.35124 0.17562 0.17562 0.00000
|
|
8 5PY 0.29437 0.14718 0.14718 0.00000
|
|
9 5PZ 0.32858 0.16429 0.16429 0.00000
|
|
10 6D 0 0.01206 0.00603 0.00603 0.00000
|
|
11 6D+1 0.00848 0.00424 0.00424 0.00000
|
|
12 6D-1 0.01453 0.00726 0.00726 0.00000
|
|
13 6D+2 0.01712 0.00856 0.00856 0.00000
|
|
14 6D-2 0.00613 0.00306 0.00306 0.00000
|
|
15 2 S 1S 2.00009 1.00005 1.00005 0.00000
|
|
16 2S 2.00503 1.00252 1.00252 0.00000
|
|
17 3S 0.89644 0.44822 0.44822 0.00000
|
|
18 4S 0.90764 0.45382 0.45382 0.00000
|
|
19 5PX 1.99568 0.99784 0.99784 0.00000
|
|
20 5PY 1.99549 0.99774 0.99774 0.00000
|
|
21 5PZ 1.99764 0.99882 0.99882 0.00000
|
|
22 6PX 0.67474 0.33737 0.33737 0.00000
|
|
23 6PY 0.66355 0.33178 0.33178 0.00000
|
|
24 6PZ 0.97876 0.48938 0.48938 0.00000
|
|
25 7PX 0.49899 0.24950 0.24950 0.00000
|
|
26 7PY 0.42434 0.21217 0.21217 0.00000
|
|
27 7PZ 0.99801 0.49901 0.49901 0.00000
|
|
28 8D 0 0.01526 0.00763 0.00763 0.00000
|
|
29 8D+1 0.00052 0.00026 0.00026 0.00000
|
|
30 8D-1 0.00662 0.00331 0.00331 0.00000
|
|
31 8D+2 0.05764 0.02882 0.02882 0.00000
|
|
32 8D-2 0.00960 0.00480 0.00480 0.00000
|
|
33 3 H 1S 0.70991 0.35495 0.35495 0.00000
|
|
34 2S 0.18549 0.09274 0.09274 0.00000
|
|
35 3PX 0.02135 0.01067 0.01067 0.00000
|
|
36 3PY 0.00342 0.00171 0.00171 0.00000
|
|
37 3PZ 0.00914 0.00457 0.00457 0.00000
|
|
38 4 H 1S 0.74473 0.37237 0.37237 0.00000
|
|
39 2S 0.14931 0.07465 0.07465 0.00000
|
|
40 3PX 0.02050 0.01025 0.01025 0.00000
|
|
41 3PY 0.00546 0.00273 0.00273 0.00000
|
|
42 3PZ 0.00547 0.00274 0.00274 0.00000
|
|
43 5 H 1S 0.74790 0.37395 0.37395 0.00000
|
|
44 2S 0.15022 0.07511 0.07511 0.00000
|
|
45 3PX 0.00843 0.00422 0.00422 0.00000
|
|
46 3PY 0.00613 0.00307 0.00307 0.00000
|
|
47 3PZ 0.01670 0.00835 0.00835 0.00000
|
|
48 6 H 1S 0.74790 0.37395 0.37395 0.00000
|
|
49 2S 0.15022 0.07511 0.07511 0.00000
|
|
50 3PX 0.00843 0.00422 0.00422 0.00000
|
|
51 3PY 0.00613 0.00307 0.00307 0.00000
|
|
52 3PZ 0.01670 0.00835 0.00835 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806
|
|
2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441
|
|
3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692
|
|
4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251
|
|
5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456
|
|
6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.160425 0.000000
|
|
2 S -0.126049 0.000000
|
|
3 H 0.070699 0.000000
|
|
4 H 0.074533 0.000000
|
|
5 H 0.070621 0.000000
|
|
6 H 0.070621 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.055350 0.000000
|
|
2 S -0.055350 0.000000
|
|
Electronic spatial extent (au): <R**2>= 145.4729
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.1807 YY= -20.4228 ZZ= -22.4982
|
|
XY= -1.3745 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.5199 YY= 0.2777 ZZ= -1.7976
|
|
XY= -1.3745 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885
|
|
XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294
|
|
XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361
|
|
N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02
|
|
Symmetry A' KE= 3.970722362093D+02
|
|
Symmetry A" KE= 4.057196333688D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -91.948367 121.177531
|
|
2 O -11.265311 16.028898
|
|
3 O -8.950861 18.704756
|
|
4 O -6.632955 17.577100
|
|
5 O -6.631478 17.587485
|
|
6 O -6.629104 17.604826
|
|
7 O -1.033035 1.650217
|
|
8 O -0.865329 1.733519
|
|
9 O -0.604110 1.062641
|
|
10 O -0.589077 0.968833
|
|
11 O -0.523688 1.335552
|
|
12 O -0.454228 1.678419
|
|
13 O -0.353856 1.712323
|
|
14 V 0.157188 0.832453
|
|
15 V 0.196379 1.089962
|
|
16 V 0.244143 1.048351
|
|
17 V 0.250345 0.662289
|
|
18 V 0.250636 0.577748
|
|
19 V 0.507533 1.267792
|
|
20 V 0.571388 1.321623
|
|
21 V 0.584442 1.252308
|
|
22 V 0.617042 1.375775
|
|
23 V 0.689956 2.819277
|
|
24 V 0.717768 2.747752
|
|
25 V 0.788226 1.649231
|
|
26 V 0.792788 2.770808
|
|
27 V 0.833417 2.314164
|
|
28 V 0.852498 1.881887
|
|
29 V 0.871355 2.004731
|
|
30 V 0.885058 2.425071
|
|
31 V 0.896471 1.749952
|
|
32 V 0.914547 2.221113
|
|
33 V 1.176677 2.365026
|
|
34 V 1.252687 2.249127
|
|
35 V 1.307401 1.897036
|
|
36 V 1.337865 2.019485
|
|
37 V 1.425332 2.231208
|
|
38 V 1.661333 2.036954
|
|
39 V 1.711971 2.167839
|
|
40 V 1.720522 2.249349
|
|
41 V 1.871158 2.373609
|
|
42 V 1.877739 2.399854
|
|
43 V 1.907984 2.896948
|
|
44 V 1.986863 2.611151
|
|
45 V 2.007262 2.603227
|
|
46 V 2.210365 2.715574
|
|
47 V 2.365701 3.684504
|
|
48 V 2.411238 2.896679
|
|
49 V 2.430565 3.021880
|
|
50 V 2.739383 4.142917
|
|
51 V 2.769205 4.445990
|
|
52 V 2.786853 4.432293
|
|
Total kinetic energy from orbitals= 4.376441995462D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:58:23 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4S1\LOOS\25-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939003\H,2
|
|
,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0\X,1,1.
|
|
,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1,1.0906
|
|
9821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=-4
|
|
37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0=
|
|
-438.0115546\MP4SDQ=-438.0463031\CCSD=-438.0467248\CCSD(T)=-438.054951
|
|
2\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
|
|
|
|
|
|
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE.
|
|
WE ARE ALWAYS AT THE BRINK OF THE KNOWN,
|
|
WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED.
|
|
EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL.
|
|
SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE.
|
|
|
|
-- J. BRONOWSKI
|
|
Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds.
|
|
File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:58:23 2019.
|