1893 lines
115 KiB
Plaintext
1893 lines
115 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH.inp
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Output=CH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189544.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189545.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=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 Tue Mar 26 16:50:26 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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H 1 RCH
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Variables:
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RCH 1.13063
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 12 1
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AtmWgt= 12.0000000 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 6.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 16:50:26 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 1 0 0.000000 0.000000 1.130626
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---------------------------------------------------------------------
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Stoichiometry CH(2)
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Framework group C*V[C*(HC)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.161518
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2 1 0 0.000000 0.000000 -0.969108
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
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Leave Link 202 at Tue Mar 26 16:50:26 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 34 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.305224793630
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0.7610000000D+00 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.831348761781
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.831348761781
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.831348761781
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.831348761781
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.831348761781
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.831348761781
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0.1057000000D+01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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44 basis functions, 69 primitive gaussians, 50 cartesian basis functions
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4 alpha electrons 3 beta electrons
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nuclear repulsion energy 2.8082347012 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 44 RedAO= T EigKep= 5.87D-03 NBF= 20 4 10 10
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NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
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Leave Link 302 at Tue Mar 26 16:50:27 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 Tue Mar 26 16:50:27 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -38.2224309857338
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI)
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Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
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(SG) (PI) (PI) (SG) (SG)
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Leave Link 401 at Tue Mar 26 16:50:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875.
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IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
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LenX= 33266649 LenY= 33263708
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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= 990 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= -38.2656688797774
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DIIS: error= 3.67D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.2656688797774 IErMin= 1 ErrMin= 3.67D-02
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ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02
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IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-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= 0.166 Goal= None Shift= 0.000
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GapD= 0.166 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=1.88D-03 MaxDP=3.32D-02 OVMax= 3.00D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.2708182216342 Delta-E= -0.005149341857 Rises=F Damp=T
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DIIS: error= 1.98D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.2708182216342 IErMin= 2 ErrMin= 1.98D-02
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ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 4.28D-02
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IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
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Coeff-Com: -0.110D+01 0.210D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.883D+00 0.188D+01
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Gap= 0.132 Goal= None Shift= 0.000
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RMSDP=1.07D-03 MaxDP=1.87D-02 DE=-5.15D-03 OVMax= 1.07D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.2766114772085 Delta-E= -0.005793255574 Rises=F Damp=F
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DIIS: error= 1.28D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.2766114772085 IErMin= 3 ErrMin= 1.28D-03
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ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.20D-02
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IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
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Coeff-Com: -0.225D+00 0.401D+00 0.823D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.222D+00 0.396D+00 0.826D+00
|
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|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=1.61D-04 MaxDP=5.73D-03 DE=-5.79D-03 OVMax= 4.88D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -38.2766677165950 Delta-E= -0.000056239387 Rises=F Damp=F
|
||
|
DIIS: error= 3.81D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -38.2766677165950 IErMin= 4 ErrMin= 3.81D-04
|
||
|
ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 5.37D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
|
||
|
Coeff-Com: 0.375D-01-0.660D-01-0.384D+00 0.141D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.374D-01-0.658D-01-0.382D+00 0.141D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=7.53D-05 MaxDP=2.03D-03 DE=-5.62D-05 OVMax= 2.06D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -38.2766756619819 Delta-E= -0.000007945387 Rises=F Damp=F
|
||
|
DIIS: error= 9.57D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -38.2766756619819 IErMin= 5 ErrMin= 9.57D-05
|
||
|
ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.87D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01
|
||
|
Coeff: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=1.43D-05 MaxDP=2.75D-04 DE=-7.95D-06 OVMax= 4.08D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -38.2766759337421 Delta-E= -0.000000271760 Rises=F Damp=F
|
||
|
DIIS: error= 3.16D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -38.2766759337421 IErMin= 6 ErrMin= 3.16D-05
|
||
|
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.16D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00
|
||
|
Coeff: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=3.81D-06 MaxDP=1.27D-04 DE=-2.72D-07 OVMax= 9.82D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -38.2766759524137 Delta-E= -0.000000018672 Rises=F Damp=F
|
||
|
DIIS: error= 3.81D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -38.2766759524137 IErMin= 7 ErrMin= 3.81D-06
|
||
|
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.21D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00
|
||
|
Coeff-Com: 0.125D+01
|
||
|
Coeff: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00
|
||
|
Coeff: 0.125D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=8.24D-07 MaxDP=1.10D-05 DE=-1.87D-08 OVMax= 1.77D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -38.2766759531329 Delta-E= -0.000000000719 Rises=F Damp=F
|
||
|
DIIS: error= 5.78D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -38.2766759531329 IErMin= 8 ErrMin= 5.78D-07
|
||
|
ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 5.18D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01
|
||
|
Coeff-Com: -0.290D+00 0.126D+01
|
||
|
Coeff: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01
|
||
|
Coeff: -0.290D+00 0.126D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=1.54D-07 MaxDP=2.08D-06 DE=-7.19D-10 OVMax= 3.05D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -38.2766759531470 Delta-E= -0.000000000014 Rises=F Damp=F
|
||
|
DIIS: error= 1.54D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -38.2766759531470 IErMin= 9 ErrMin= 1.54D-07
|
||
|
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 5.72D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02
|
||
|
Coeff-Com: 0.477D-02-0.138D+00 0.113D+01
|
||
|
Coeff: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02
|
||
|
Coeff: 0.477D-02-0.138D+00 0.113D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=1.62D-08 MaxDP=6.44D-07 DE=-1.40D-11 OVMax= 4.56D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -38.2766759531473 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 8.15D-09 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -38.2766759531473 IErMin=10 ErrMin= 8.15D-09
|
||
|
ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 4.73D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03
|
||
|
Coeff-Com: 0.325D-02 0.262D-02-0.139D+00 0.113D+01
|
||
|
Coeff: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03
|
||
|
Coeff: 0.325D-02 0.262D-02-0.139D+00 0.113D+01
|
||
|
Gap= 0.132 Goal= None Shift= 0.000
|
||
|
RMSDP=9.72D-10 MaxDP=2.57D-08 DE=-2.98D-13 OVMax= 2.48D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -38.2766759531 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.97D-09 -V/T= 2.0010
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.824034401371D+01 PE=-9.480783921669D+01 EE= 1.548258454862D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Tue Mar 26 16:50:29 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 2.23D-04
|
||
|
Largest core mixing into a valence orbital is 3.59D-05
|
||
|
Largest valence mixing into a core orbital is 2.58D-04
|
||
|
Largest core mixing into a valence orbital is 5.46D-05
|
||
|
Range of M.O.s used for correlation: 2 44
|
||
|
NBasis= 44 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
||
|
NROrb= 43 NOA= 3 NOB= 2 NVA= 40 NVB= 41
|
||
|
Singles contribution to E2= -0.2835518419D-02
|
||
|
Leave Link 801 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 3 LenV= 33299497
|
||
|
LASXX= 28832 LTotXX= 28832 LenRXX= 28832
|
||
|
LTotAB= 31768 MaxLAS= 164475 LenRXY= 164475
|
||
|
NonZer= 178020 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 914203
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 3.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33299497
|
||
|
LASXX= 19919 LTotXX= 19919 LenRXX= 109650
|
||
|
LTotAB= 18975 MaxLAS= 109650 LenRXY= 18975
|
||
|
NonZer= 118680 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 849521
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.4163675977D-02 E2= -0.1188601957D-01
|
||
|
alpha-beta T2 = 0.3149311343D-01 E2= -0.8836170000D-01
|
||
|
beta-beta T2 = 0.1082375624D-02 E2= -0.3025497933D-02
|
||
|
ANorm= 0.1019023076D+01
|
||
|
E2 = -0.1061087359D+00 EUMP2 = -0.38382784689075D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.38276675953D+02 E(PMP2)= -0.38382784689D+02
|
||
|
Leave Link 804 at Tue Mar 26 16:50:30 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
MP4(R+Q)= 0.20878026D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.6473489D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1038479000
|
||
|
E3= -0.18588403D-01 EROMP3= -0.38401373092D+02
|
||
|
E4(SDQ)= -0.36065790D-02 ROMP4(SDQ)= -0.38404979671D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.10379668 E(Corr)= -38.380472632
|
||
|
NORM(A)= 0.10180242D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 1.3566330D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1058380495
|
||
|
DE(Corr)= -0.12194128 E(CORR)= -38.398617236 Delta=-1.81D-02
|
||
|
NORM(A)= 0.10189022D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2624551D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1161004444
|
||
|
DE(Corr)= -0.12247652 E(CORR)= -38.399152474 Delta=-5.35D-04
|
||
|
NORM(A)= 0.10245530D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 7.4952974D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1308710155
|
||
|
DE(Corr)= -0.12562129 E(CORR)= -38.402297246 Delta=-3.14D-03
|
||
|
NORM(A)= 0.10361064D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 6.7632348D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1292393762
|
||
|
DE(Corr)= -0.13039773 E(CORR)= -38.407073684 Delta=-4.78D-03
|
||
|
NORM(A)= 0.10349441D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 5.7590833D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302721022
|
||
|
DE(Corr)= -0.12991681 E(CORR)= -38.406592760 Delta= 4.81D-04
|
||
|
NORM(A)= 0.10359941D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 9.6776026D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302535306
|
||
|
DE(Corr)= -0.13025951 E(CORR)= -38.406935464 Delta=-3.43D-04
|
||
|
NORM(A)= 0.10359862D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 2.9922385D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302481470
|
||
|
DE(Corr)= -0.13024962 E(CORR)= -38.406925574 Delta= 9.89D-06
|
||
|
NORM(A)= 0.10359842D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 9.1055109D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302486009
|
||
|
DE(Corr)= -0.13024818 E(CORR)= -38.406924130 Delta= 1.44D-06
|
||
|
NORM(A)= 0.10359867D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 2.9142614D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302489813
|
||
|
DE(Corr)= -0.13024855 E(CORR)= -38.406924503 Delta=-3.73D-07
|
||
|
NORM(A)= 0.10359878D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 6.4833083D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302490129
|
||
|
DE(Corr)= -0.13024897 E(CORR)= -38.406924920 Delta=-4.17D-07
|
||
|
NORM(A)= 0.10359879D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
||
|
NAB= 6 NAA= 3 NBB= 1.
|
||
|
Norm of the A-vectors is 2.3577325D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1302489625
|
||
|
DE(Corr)= -0.13024898 E(CORR)= -38.406924933 Delta=-1.35D-08
|
||
|
NORM(A)= 0.10359879D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-1.35D-08 Conv= 1.00D-07 ErrA1= 2.36D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.04D-02
|
||
|
Time for triples= 6.94 seconds.
|
||
|
T4(CCSD)= -0.33988464D-02
|
||
|
T5(CCSD)= 0.15750133D-04
|
||
|
CCSD(T)= -0.38410308029D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 9.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (?A)
|
||
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
||
|
(DLTA) (DLTA) (?B) (?B) (?B) (?B) (?C) (?C) (?C)
|
||
|
(PI) (PI) (?D) (?D) (?D) (PI) (PI) (SG) (PI) (PI)
|
||
|
(SG) (SG)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408
|
||
|
Alpha virt. eigenvalues -- 0.03709 0.16417 0.40846 0.42999 0.49220
|
||
|
Alpha virt. eigenvalues -- 0.51535 0.60663 0.74184 0.75771 0.83997
|
||
|
Alpha virt. eigenvalues -- 0.84045 1.14320 1.21785 1.22116 1.61793
|
||
|
Alpha virt. eigenvalues -- 2.28588 2.31858 2.36897 2.54519 2.82383
|
||
|
Alpha virt. eigenvalues -- 2.82388 2.93448 2.93496 2.94111 2.94121
|
||
|
Alpha virt. eigenvalues -- 3.24052 3.25075 3.25163 3.38978 3.39620
|
||
|
Alpha virt. eigenvalues -- 3.55384 3.84617 3.84636 4.11486 4.12115
|
||
|
Alpha virt. eigenvalues -- 4.83751 4.98205 4.99490 5.06766 8.45069
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O V
|
||
|
Eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 0.03709
|
||
|
1 1 C 1S 0.97937 -0.17718 -0.10042 0.00000 0.00000
|
||
|
2 2S -0.00995 0.45363 0.28002 0.00000 0.00000
|
||
|
3 3S 0.04000 0.10925 0.07399 0.00000 0.00000
|
||
|
4 4S 0.00179 0.23851 0.37075 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24800
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.34569 0.00000
|
||
|
7 5PZ -0.00257 -0.08466 0.25039 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29158
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.48455 0.00000
|
||
|
10 6PZ 0.00279 -0.11190 0.31262 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.64976
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.35918 0.00000
|
||
|
13 7PZ -0.00020 -0.02536 0.20072 0.00000 0.00000
|
||
|
14 8D 0 0.00042 0.01423 -0.01598 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00268
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00766 0.00000
|
||
|
17 8D+2 -0.00022 -0.00043 -0.00007 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00087 0.02050 -0.02759 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03432
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.02774 0.00000
|
||
|
22 9D+2 -0.00019 -0.00305 -0.00095 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00008 -0.00399 -0.00067 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00088
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.00328 0.00000
|
||
|
27 10F+2 0.00001 -0.00073 0.00297 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00275
|
||
|
30 10F-3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
31 2 H 1S 0.00035 0.14066 -0.12574 0.00000 0.00000
|
||
|
32 2S 0.00292 0.19077 -0.24176 0.00000 0.00000
|
||
|
33 3S -0.00064 0.04273 -0.12483 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00866
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00767 0.00000
|
||
|
36 4PZ -0.00003 0.01412 -0.00893 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01162
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.01938 0.00000
|
||
|
39 5PZ 0.00123 0.01394 -0.01460 0.00000 0.00000
|
||
|
40 6D 0 -0.00027 0.00343 -0.00337 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00201
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00323 0.00000
|
||
|
43 6D+2 0.00000 0.00036 -0.00068 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.16417 0.40846 0.42999 0.49220 0.51535
|
||
|
1 1 C 1S 0.05688 0.01564 0.00000 0.00000 0.04252
|
||
|
2 2S -0.17459 -0.10373 0.00000 0.00000 -0.62287
|
||
|
3 3S -0.03634 0.02490 0.00000 0.00000 -0.15670
|
||
|
4 4S -1.83014 -1.77846 0.00000 0.00000 2.33292
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.26403 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.21275 0.00000 0.00000
|
||
|
7 5PZ 0.11499 -0.06454 0.00000 0.00000 -0.16004
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.94846 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.82894 0.00000 0.00000
|
||
|
10 6PZ 0.29935 0.11286 0.00000 0.00000 -1.25062
|
||
|
11 7PX 0.00000 0.00000 0.00000 1.16615 0.00000
|
||
|
12 7PY 0.00000 0.00000 1.27772 0.00000 0.00000
|
||
|
13 7PZ 1.11401 2.01851 0.00000 0.00000 -0.06172
|
||
|
14 8D 0 0.00209 0.02094 0.00000 0.00000 0.04532
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.01487 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.01392 0.00000 0.00000
|
||
|
17 8D+2 -0.00023 0.00168 0.00000 0.00000 -0.00372
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.14901 -0.30878 0.00000 0.00000 0.25819
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.04150 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.04790 0.00000 0.00000
|
||
|
22 9D+2 0.00270 0.00321 0.00000 0.00000 0.01080
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00994 0.05654 0.00000 0.00000 -0.06680
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.01378 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.01077 0.00000 0.00000
|
||
|
27 10F+2 0.00094 0.00002 0.00000 0.00000 -0.00193
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 -0.00281 0.00000
|
||
|
30 10F-3 0.00000 0.00000 -0.00184 0.00000 0.00000
|
||
|
31 2 H 1S 0.02056 0.05145 0.00000 0.00000 -0.00973
|
||
|
32 2S 0.16573 1.88480 0.00000 0.00000 -1.60766
|
||
|
33 3S 2.62919 0.77754 0.00000 0.00000 -0.46590
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.01066 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.01062 0.00000 0.00000
|
||
|
36 4PZ -0.02727 0.02669 0.00000 0.00000 -0.02874
|
||
|
37 5PX 0.00000 0.00000 0.00000 -0.13950 0.00000
|
||
|
38 5PY 0.00000 0.00000 -0.10829 0.00000 0.00000
|
||
|
39 5PZ 0.22901 0.33715 0.00000 0.00000 -0.52519
|
||
|
40 6D 0 0.01251 0.03028 0.00000 0.00000 -0.08111
|
||
|
41 6D+1 0.00000 0.00000 0.00000 -0.00595 0.00000
|
||
|
42 6D-1 0.00000 0.00000 -0.00476 0.00000 0.00000
|
||
|
43 6D+2 0.00024 0.00090 0.00000 0.00000 -0.00105
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.60663 0.74184 0.75771 0.83997 0.84045
|
||
|
1 1 C 1S 0.09006 0.00000 0.00000 0.00000 -0.00157
|
||
|
2 2S -0.46183 0.00000 0.00000 0.00000 0.00892
|
||
|
3 3S -0.17861 0.00000 0.00000 0.00000 -0.00026
|
||
|
4 4S 4.08765 0.00000 0.00000 0.00000 -0.11787
|
||
|
5 5PX 0.00000 0.00000 -0.05393 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.04840 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.25524 0.00000 0.00000 0.00000 -0.00418
|
||
|
8 6PX 0.00000 0.00000 -0.17579 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.14896 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.63181 0.00000 0.00000 0.00000 0.04555
|
||
|
11 7PX 0.00000 0.00000 -0.14698 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.16561 0.00000 0.00000 0.00000
|
||
|
13 7PZ -1.94678 0.00000 0.00000 0.00000 0.04192
|
||
|
14 8D 0 0.04831 0.00000 0.00000 0.00000 0.00123
|
||
|
15 8D+1 0.00000 0.00000 0.01207 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00713 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00189 0.00000 0.00000 0.00000 -0.03482
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.03484 0.00000
|
||
|
19 9D 0 0.87262 0.00000 0.00000 0.00000 -0.03666
|
||
|
20 9D+1 0.00000 0.00000 -0.56770 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.56378 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.02063 0.00000 0.00000 0.00000 1.01762
|
||
|
23 9D-2 0.00000 0.00000 0.00000 1.01790 0.00000
|
||
|
24 10F 0 -0.11137 0.00000 0.00000 0.00000 0.00447
|
||
|
25 10F+1 0.00000 0.00000 -0.00363 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00520 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00121 0.00000 0.00000 0.00000 -0.01361
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.01361 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.00070 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.00058 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.14471 0.00000 0.00000 0.00000 -0.00139
|
||
|
32 2S -1.34693 0.00000 0.00000 0.00000 0.07208
|
||
|
33 3S -2.98978 0.00000 0.00000 0.00000 0.06673
|
||
|
34 4PX 0.00000 0.00000 -0.05909 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.05735 0.00000 0.00000 0.00000
|
||
|
36 4PZ -0.00184 0.00000 0.00000 0.00000 0.00100
|
||
|
37 5PX 0.00000 0.00000 0.63569 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.63884 0.00000 0.00000 0.00000
|
||
|
39 5PZ -1.37673 0.00000 0.00000 0.00000 0.05066
|
||
|
40 6D 0 -0.10370 0.00000 0.00000 0.00000 0.00418
|
||
|
41 6D+1 0.00000 0.00000 -0.01382 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.01263 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00073 0.00000 0.00000 0.00000 0.00046
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.14320 1.21785 1.22116 1.61793 2.28588
|
||
|
1 1 C 1S 0.00460 0.00000 0.00000 0.01480 0.00000
|
||
|
2 2S -0.03606 0.00000 0.00000 -1.42631 0.00000
|
||
|
3 3S 0.06453 0.00000 0.00000 -0.49634 0.00000
|
||
|
4 4S -1.69873 0.00000 0.00000 -3.21441 0.00000
|
||
|
5 5PX 0.00000 -0.05385 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.05337 0.00000 -1.27298
|
||
|
7 5PZ 0.01967 0.00000 0.00000 0.34442 0.00000
|
||
|
8 6PX 0.00000 -0.32115 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.29735 0.00000 1.50557
|
||
|
10 6PZ 0.60988 0.00000 0.00000 2.31884 0.00000
|
||
|
11 7PX 0.00000 -0.39893 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.40835 0.00000 -0.54886
|
||
|
13 7PZ 1.22311 0.00000 0.00000 1.56440 0.00000
|
||
|
14 8D 0 0.00763 0.00000 0.00000 0.00571 0.00000
|
||
|
15 8D+1 0.00000 -0.03438 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.03182 0.00000 -0.00009
|
||
|
17 8D+2 -0.00211 0.00000 0.00000 -0.00267 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -1.69258 0.00000 0.00000 -1.57233 0.00000
|
||
|
20 9D+1 0.00000 1.30649 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.30325 0.00000 -0.10749
|
||
|
22 9D+2 -0.00133 0.00000 0.00000 -0.00474 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.10281 0.00000 0.00000 0.06794 0.00000
|
||
|
25 10F+1 0.00000 -0.06940 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.06925 0.00000 -0.05002
|
||
|
27 10F+2 0.00080 0.00000 0.00000 0.00123 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 -0.00099 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 -0.00086 0.00000 0.01294
|
||
|
31 2 H 1S -0.07141 0.00000 0.00000 0.16163 0.00000
|
||
|
32 2S 2.61735 0.00000 0.00000 3.98862 0.00000
|
||
|
33 3S 0.31184 0.00000 0.00000 1.85299 0.00000
|
||
|
34 4PX 0.00000 -0.09858 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 -0.09876 0.00000 0.02253
|
||
|
36 4PZ 0.09450 0.00000 0.00000 -0.13405 0.00000
|
||
|
37 5PX 0.00000 1.53735 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 1.53624 0.00000 -0.18931
|
||
|
39 5PZ 0.04098 0.00000 0.00000 2.97618 0.00000
|
||
|
40 6D 0 0.04508 0.00000 0.00000 0.05372 0.00000
|
||
|
41 6D+1 0.00000 0.06871 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.06639 0.00000 -0.01074
|
||
|
43 6D+2 -0.00108 0.00000 0.00000 0.00113 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.31858 2.36897 2.54519 2.82383 2.82388
|
||
|
1 1 C 1S 0.00000 0.02687 0.16939 0.00000 -0.00581
|
||
|
2 2S 0.00000 -0.57580 -0.75274 0.00000 0.00706
|
||
|
3 3S 0.00000 -0.33462 -0.74737 0.00000 0.01760
|
||
|
4 4S 0.00000 -1.23810 -2.16166 0.00000 0.04703
|
||
|
5 5PX -1.28525 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.13239 -1.19188 0.00000 0.03092
|
||
|
8 6PX 1.47598 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.97591 3.49302 0.00000 -0.08279
|
||
|
11 7PX -0.54383 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.75061 0.37983 0.00000 -0.00257
|
||
|
14 8D 0 0.00000 -0.27552 -0.07324 0.00000 -0.00586
|
||
|
15 8D+1 0.00135 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00033 -0.00516 0.00000 -0.07512
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.07538 0.00000
|
||
|
19 9D 0 0.00000 -0.38989 -1.21060 0.00000 0.03546
|
||
|
20 9D+1 -0.10190 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00063 0.00162 0.00000 0.11885
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.11893 0.00000
|
||
|
24 10F 0 0.00000 0.52395 0.06747 0.00000 -0.00346
|
||
|
25 10F+1 -0.05625 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.01630 0.02234 0.00000 0.82999
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.83046 0.00000
|
||
|
29 10F+3 0.01255 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -1.15414 -0.25461 0.00000 -0.02410
|
||
|
32 2S 0.00000 3.21360 3.89417 0.00000 -0.05120
|
||
|
33 3S 0.00000 0.07340 0.54101 0.00000 -0.01967
|
||
|
34 4PX 0.02016 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.04644 0.08694 0.00000 -0.00260
|
||
|
37 5PX -0.17877 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 1.10510 1.92432 0.00000 -0.03372
|
||
|
40 6D 0 0.00000 0.05967 0.24723 0.00000 -0.00955
|
||
|
41 6D+1 -0.01186 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00471 -0.00600 0.00000 -0.37468
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.37482 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.93448 2.93496 2.94111 2.94121 3.24052
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00789
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.17132
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.06441
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.55822
|
||
|
5 5PX 0.04783 0.00000 0.00377 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.03959 0.00000 -0.00645 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.07595
|
||
|
8 6PX 0.01607 0.00000 -0.03111 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.01756 0.00000 -0.04209 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.35053
|
||
|
11 7PX -0.09353 0.00000 0.03133 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.07892 0.00000 0.06362 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.45469
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.93361
|
||
|
15 8D+1 0.61672 0.00000 -0.16895 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.52898 0.00000 -0.37142 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.28358
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.97439
|
||
|
20 9D+1 -0.28607 0.00000 0.08589 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.25298 0.00000 0.18613 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.14181
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.29417
|
||
|
25 10F+1 -0.52576 0.00000 0.12844 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.44192 0.00000 0.29263 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.01455
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.25223 0.00000 0.96753 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.56489 0.00000 0.82501 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.16215
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 1.25832
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.01109
|
||
|
34 4PX -0.33345 0.00000 0.08756 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.28698 0.00000 0.19718 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.56124
|
||
|
37 5PX 0.31262 0.00000 -0.07057 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.26179 0.00000 -0.16644 0.00000
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 -0.18517
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.07748
|
||
|
41 6D+1 -0.27823 0.00000 0.07506 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.24021 0.00000 0.16733 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00469
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.25075 3.25163 3.38978 3.39620 3.55384
|
||
|
1 1 C 1S 0.00000 0.00048 0.00000 0.00000 -0.19366
|
||
|
2 2S 0.00000 -0.04306 0.00000 0.00000 -0.04237
|
||
|
3 3S 0.00000 0.01022 0.00000 0.00000 0.56344
|
||
|
4 4S 0.00000 -0.13316 0.00000 0.00000 1.34284
|
||
|
5 5PX 0.00000 0.00000 0.09909 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.09452 0.00000
|
||
|
7 5PZ 0.00000 0.01758 0.00000 0.00000 0.04337
|
||
|
8 6PX 0.00000 0.00000 -0.32808 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.32336 0.00000
|
||
|
10 6PZ 0.00000 0.08979 0.00000 0.00000 -1.00981
|
||
|
11 7PX 0.00000 0.00000 -0.13520 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.14002 0.00000
|
||
|
13 7PZ 0.00000 0.11092 0.00000 0.00000 -0.45392
|
||
|
14 8D 0 0.00000 0.22986 0.00000 0.00000 0.04288
|
||
|
15 8D+1 0.00000 0.00000 -0.87793 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.87278 0.00000
|
||
|
17 8D+2 0.00000 1.14300 0.00000 0.00000 -0.00610
|
||
|
18 8D-2 1.17768 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.24383 0.00000 0.00000 0.65656
|
||
|
20 9D+1 0.00000 0.00000 0.90408 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.90539 0.00000
|
||
|
22 9D+2 0.00000 -0.57929 0.00000 0.00000 -0.00234
|
||
|
23 9D-2 -0.59639 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.06863 0.00000 0.00000 -0.92059
|
||
|
25 10F+1 0.00000 0.00000 -0.83816 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.84144 0.00000
|
||
|
27 10F+2 0.00000 0.06371 0.00000 0.00000 0.01166
|
||
|
28 10F-2 0.06546 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.00961 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 -0.00932 0.00000
|
||
|
31 2 H 1S 0.00000 -0.04574 0.00000 0.00000 -0.91616
|
||
|
32 2S 0.00000 0.32005 0.00000 0.00000 -0.72351
|
||
|
33 3S 0.00000 -0.00209 0.00000 0.00000 -0.83137
|
||
|
34 4PX 0.00000 0.00000 -0.07398 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 -0.08391 0.00000
|
||
|
36 4PZ 0.00000 0.14303 0.00000 0.00000 0.20747
|
||
|
37 5PX 0.00000 0.00000 0.75508 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.76181 0.00000
|
||
|
39 5PZ 0.00000 -0.04567 0.00000 0.00000 -0.88916
|
||
|
40 6D 0 0.00000 0.01722 0.00000 0.00000 -0.54961
|
||
|
41 6D+1 0.00000 0.00000 0.17114 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.16848 0.00000
|
||
|
43 6D+2 0.00000 0.00297 0.00000 0.00000 0.03595
|
||
|
44 6D-2 0.00389 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.84617 3.84636 4.11486 4.12115 4.83751
|
||
|
1 1 C 1S 0.00000 0.00486 0.00000 0.00000 0.64235
|
||
|
2 2S 0.00000 0.00089 0.00000 0.00000 1.53011
|
||
|
3 3S 0.00000 -0.01500 0.00000 0.00000 -1.22364
|
||
|
4 4S 0.00000 -0.03800 0.00000 0.00000 0.45830
|
||
|
5 5PX 0.00000 0.00000 0.02066 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.02017 0.00000
|
||
|
7 5PZ 0.00000 0.00226 0.00000 0.00000 0.36192
|
||
|
8 6PX 0.00000 0.00000 0.22504 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.22692 0.00000
|
||
|
10 6PZ 0.00000 0.02100 0.00000 0.00000 -0.58709
|
||
|
11 7PX 0.00000 0.00000 0.17534 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.17456 0.00000
|
||
|
13 7PZ 0.00000 0.01590 0.00000 0.00000 -0.47427
|
||
|
14 8D 0 0.00000 0.00206 0.00000 0.00000 -0.75811
|
||
|
15 8D+1 0.00000 0.00000 -0.00118 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00562 0.00000
|
||
|
17 8D+2 0.00000 -0.01675 0.00000 0.00000 -0.00332
|
||
|
18 8D-2 -0.01689 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.02026 0.00000 0.00000 0.58675
|
||
|
20 9D+1 0.00000 0.00000 -0.33704 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.33568 0.00000
|
||
|
22 9D+2 0.00000 -0.16600 0.00000 0.00000 0.00126
|
||
|
23 9D-2 -0.16602 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.02994 0.00000 0.00000 0.20012
|
||
|
25 10F+1 0.00000 0.00000 -0.09651 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.09883 0.00000
|
||
|
27 10F+2 0.00000 0.62460 0.00000 0.00000 0.00142
|
||
|
28 10F-2 0.62471 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.00109 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 -0.00111 0.00000
|
||
|
31 2 H 1S 0.00000 0.02517 0.00000 0.00000 0.31998
|
||
|
32 2S 0.00000 0.01831 0.00000 0.00000 -1.18692
|
||
|
33 3S 0.00000 0.02535 0.00000 0.00000 -0.46233
|
||
|
34 4PX 0.00000 0.00000 1.20101 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 1.19842 0.00000
|
||
|
36 4PZ 0.00000 -0.00876 0.00000 0.00000 1.11046
|
||
|
37 5PX 0.00000 0.00000 -1.03249 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 -1.03208 0.00000
|
||
|
39 5PZ 0.00000 0.02507 0.00000 0.00000 -1.07661
|
||
|
40 6D 0 0.00000 0.01828 0.00000 0.00000 0.38950
|
||
|
41 6D+1 0.00000 0.00000 -0.51251 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 -0.51667 0.00000
|
||
|
43 6D+2 0.00000 0.98958 0.00000 0.00000 0.00174
|
||
|
44 6D-2 0.99022 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44
|
||
|
V V V V
|
||
|
Eigenvalues -- 4.98205 4.99490 5.06766 8.45069
|
||
|
1 1 C 1S 0.00000 0.00000 0.04689 -1.56384
|
||
|
2 2S 0.00000 0.00000 -0.70507 -7.01295
|
||
|
3 3S 0.00000 0.00000 -0.68532 2.23721
|
||
|
4 4S 0.00000 0.00000 -0.60098 -2.29390
|
||
|
5 5PX 0.13630 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.13647 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.59560 -0.35779
|
||
|
8 6PX -0.78364 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.78316 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.51252 6.11867
|
||
|
11 7PX 0.00818 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00746 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.23880 1.28650
|
||
|
14 8D 0 0.00000 0.00000 -0.21732 -1.00406
|
||
|
15 8D+1 0.59378 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.59406 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00015 0.00057
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.16810 -2.52559
|
||
|
20 9D+1 0.53653 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.53716 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00003 -0.00005
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.60429 0.94165
|
||
|
25 10F+1 -0.96495 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.96845 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.00218 0.00015
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00089 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.00089 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 -0.93534 0.05577
|
||
|
32 2S 0.00000 0.00000 1.67287 8.73155
|
||
|
33 3S 0.00000 0.00000 0.38780 0.74089
|
||
|
34 4PX 0.45293 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.45549 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 -0.67425 0.94797
|
||
|
37 5PX 0.73819 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.73828 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 1.70777 4.56423
|
||
|
40 6D 0 0.00000 0.00000 1.11076 1.29438
|
||
|
41 6D+1 1.32160 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 1.31946 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 -0.00124 0.00019
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00064
|
||
|
2 2S -0.11824 0.28429
|
||
|
3 3S 0.01239 0.06988 0.01901
|
||
|
4 4S -0.07774 0.21200 0.05356 0.19435
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01266 0.03173 0.00917 0.07263 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00884 0.03675 0.01102 0.08922 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01586 0.04470 0.01207 0.06837 0.00000
|
||
|
14 8D 0 -0.00051 0.00198 0.00039 -0.00253 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00013 -0.00021 -0.00006 -0.00013 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00171 0.00158 0.00016 -0.00534 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00045 -0.00165 -0.00041 -0.00108 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00085 -0.00200 -0.00048 -0.00120 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00015 0.00050 0.00014 0.00093 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01195 0.02859 0.00608 -0.01307 0.00000
|
||
|
32 2S -0.00666 0.01881 0.00307 -0.04413 0.00000
|
||
|
33 3S 0.00433 -0.01556 -0.00459 -0.03609 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ -0.00164 0.00391 0.00088 0.00006 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00020 0.00223 0.00049 -0.00208 0.00000
|
||
|
40 6D 0 -0.00053 0.00062 0.00012 -0.00043 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00003 -0.00001 -0.00017 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.11950
|
||
|
7 5PZ 0.00000 0.06987
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.16751 0.00000 0.00000 0.23479
|
||
|
10 6PZ 0.00000 0.08774 0.00000 0.00000 0.11026
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.12417 0.00000 0.00000 0.17404 0.00000
|
||
|
13 7PZ 0.00000 0.05241 0.00000 0.00000 0.06559
|
||
|
14 8D 0 0.00000 -0.00521 0.00000 0.00000 -0.00659
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.00265 0.00000 0.00000 -0.00371 0.00000
|
||
|
17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00003
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00864 0.00000 0.00000 -0.01092
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.00959 0.00000 0.00000 -0.01344 0.00000
|
||
|
22 9D+2 0.00000 0.00002 0.00000 0.00000 0.00004
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00017 0.00000 0.00000 0.00024
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.00113 0.00000 0.00000 -0.00159 0.00000
|
||
|
27 10F+2 0.00000 0.00081 0.00000 0.00000 0.00101
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
31 2 H 1S 0.00000 -0.04339 0.00000 0.00000 -0.05505
|
||
|
32 2S 0.00000 -0.07669 0.00000 0.00000 -0.09692
|
||
|
33 3S 0.00000 -0.03487 0.00000 0.00000 -0.04381
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00265 0.00000 0.00000 0.00372 0.00000
|
||
|
36 4PZ 0.00000 -0.00343 0.00000 0.00000 -0.00437
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00670 0.00000 0.00000 0.00939 0.00000
|
||
|
39 5PZ 0.00000 -0.00484 0.00000 0.00000 -0.00612
|
||
|
40 6D 0 0.00000 -0.00113 0.00000 0.00000 -0.00144
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00112 0.00000 0.00000 0.00156 0.00000
|
||
|
43 6D+2 0.00000 -0.00020 0.00000 0.00000 -0.00025
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.12901
|
||
|
13 7PZ 0.00000 0.00000 0.04093
|
||
|
14 8D 0 0.00000 0.00000 -0.00357 0.00046
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00275 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00606 0.00073 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.00996 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00011 -0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.00003 -0.00005 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00118 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00061 -0.00006 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 -0.02881 0.00401 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.05337 0.00658 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.02614 0.00260 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00276 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 -0.00215 0.00034 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00696 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 -0.00328 0.00043 0.00000
|
||
|
40 6D 0 0.00000 0.00000 -0.00076 0.00010 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00116 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 -0.00015 0.00002 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00006
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00001 0.00000 0.00118
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00005 0.00000 0.00635 0.00000
|
||
|
32 2S 0.00000 -0.00007 0.00000 0.01058 0.00000
|
||
|
33 3S 0.00000 -0.00001 0.00000 0.00432 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00001 0.00000 0.00054 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00001 0.00000 0.00069 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00077
|
||
|
22 9D+2 0.00000 0.00001
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00001 0.00000 0.00002
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00031 0.00000 -0.00048 0.00000
|
||
|
32 2S 0.00000 -0.00035 0.00000 -0.00060 0.00000
|
||
|
33 3S 0.00000 -0.00001 0.00000 -0.00009 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.00054 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00001
|
||
|
27 10F+2 0.00000 0.00001
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00048 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.00086 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.00040 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.03560
|
||
|
32 2S 0.05723 0.09485
|
||
|
33 3S 0.02171 0.03833 0.01741
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
36 4PZ 0.00311 0.00485 0.00172 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
39 5PZ 0.00380 0.00619 0.00242 0.00000 0.00000
|
||
|
40 6D 0 0.00091 0.00147 0.00057 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
43 6D+2 0.00014 0.00023 0.00010 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00028
|
||
|
37 5PX 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00038
|
||
|
39 5PZ 0.00033 0.00000 0.00000 0.00041
|
||
|
40 6D 0 0.00008 0.00000 0.00000 0.00010 0.00002
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
43 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00001
|
||
|
43 6D+2 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.00064
|
||
|
2 2S -0.11824 0.28429
|
||
|
3 3S 0.01239 0.06988 0.01901
|
||
|
4 4S -0.07774 0.21200 0.05356 0.19435
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01266 0.03173 0.00917 0.07263 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00884 0.03675 0.01102 0.08922 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01586 0.04470 0.01207 0.06837 0.00000
|
||
|
14 8D 0 -0.00051 0.00198 0.00039 -0.00253 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00013 -0.00021 -0.00006 -0.00013 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00171 0.00158 0.00016 -0.00534 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00045 -0.00165 -0.00041 -0.00108 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00085 -0.00200 -0.00048 -0.00120 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00015 0.00050 0.00014 0.00093 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01195 0.02859 0.00608 -0.01307 0.00000
|
||
|
32 2S -0.00666 0.01881 0.00307 -0.04413 0.00000
|
||
|
33 3S 0.00433 -0.01556 -0.00459 -0.03609 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ -0.00164 0.00391 0.00088 0.00006 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00020 0.00223 0.00049 -0.00208 0.00000
|
||
|
40 6D 0 -0.00053 0.00062 0.00012 -0.00043 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00003 -0.00001 -0.00017 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.06987
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.08774 0.00000 0.00000 0.11026
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.05241 0.00000 0.00000 0.06559
|
||
|
14 8D 0 0.00000 -0.00521 0.00000 0.00000 -0.00659
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00003
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00864 0.00000 0.00000 -0.01092
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00002 0.00000 0.00000 0.00004
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00017 0.00000 0.00000 0.00024
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00081 0.00000 0.00000 0.00101
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.04339 0.00000 0.00000 -0.05505
|
||
|
32 2S 0.00000 -0.07669 0.00000 0.00000 -0.09692
|
||
|
33 3S 0.00000 -0.03487 0.00000 0.00000 -0.04381
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00343 0.00000 0.00000 -0.00437
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00484 0.00000 0.00000 -0.00612
|
||
|
40 6D 0 0.00000 -0.00113 0.00000 0.00000 -0.00144
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00020 0.00000 0.00000 -0.00025
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.04093
|
||
|
14 8D 0 0.00000 0.00000 -0.00357 0.00046
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00606 0.00073 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00011 -0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.00003 -0.00005 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00061 -0.00006 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 -0.02881 0.00401 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.05337 0.00658 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.02614 0.00260 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 -0.00215 0.00034 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 -0.00328 0.00043 0.00000
|
||
|
40 6D 0 0.00000 0.00000 -0.00076 0.00010 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 -0.00015 0.00002 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00001 0.00000 0.00118
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.00010 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00005 0.00000 0.00635 0.00000
|
||
|
32 2S 0.00000 -0.00007 0.00000 0.01058 0.00000
|
||
|
33 3S 0.00000 -0.00001 0.00000 0.00432 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00001 0.00000 0.00054 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00001 0.00000 0.00069 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00001
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00001 0.00000 0.00002
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00031 0.00000 -0.00048 0.00000
|
||
|
32 2S 0.00000 -0.00035 0.00000 -0.00060 0.00000
|
||
|
33 3S 0.00000 -0.00001 0.00000 -0.00009 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00001
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00048 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.00086 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.00040 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.03560
|
||
|
32 2S 0.05723 0.09485
|
||
|
33 3S 0.02171 0.03833 0.01741
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00311 0.00485 0.00172 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00380 0.00619 0.00242 0.00000 0.00000
|
||
|
40 6D 0 0.00091 0.00147 0.00057 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00014 0.00023 0.00010 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00028
|
||
|
37 5PX 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00033 0.00000 0.00000 0.00041
|
||
|
40 6D 0 0.00008 0.00000 0.00000 0.00010 0.00002
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.00128
|
||
|
2 2S -0.02444 0.56858
|
||
|
3 3S 0.01281 0.10692 0.03802
|
||
|
4 4S -0.02293 0.35397 0.05740 0.38870
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00017 0.01237 0.00105 -0.00660 0.00000
|
||
|
32 2S -0.00092 0.01751 0.00170 -0.04954 0.00000
|
||
|
33 3S 0.00069 -0.01666 -0.00284 -0.05510 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ -0.00006 0.00164 0.00027 0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00006 0.00239 0.00047 -0.00143 0.00000
|
||
|
40 6D 0 -0.00008 0.00020 0.00006 -0.00003 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.11950
|
||
|
7 5PZ 0.00000 0.13974
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.10244 0.00000 0.00000 0.23479
|
||
|
10 6PZ 0.00000 0.10732 0.00000 0.00000 0.22052
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.02756 0.00000 0.00000 0.11739 0.00000
|
||
|
13 7PZ 0.00000 0.02326 0.00000 0.00000 0.08847
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.01025 0.00000 0.00000 0.04409
|
||
|
32 2S 0.00000 0.03111 0.00000 0.00000 0.10501
|
||
|
33 3S 0.00000 0.00579 0.00000 0.00000 0.02500
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00012 0.00000 0.00000 0.00057 0.00000
|
||
|
36 4PZ 0.00000 0.00150 0.00000 0.00000 0.00235
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00106 0.00000 0.00000 0.00390 0.00000
|
||
|
39 5PZ 0.00000 0.00263 0.00000 0.00000 0.00386
|
||
|
40 6D 0 0.00000 0.00068 0.00000 0.00000 0.00022
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00017 0.00000 0.00000 0.00037 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.12901
|
||
|
13 7PZ 0.00000 0.00000 0.08187
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00092
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00078 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 0.01951 0.00172 0.00000
|
||
|
32 2S 0.00000 0.00000 0.06478 0.00195 0.00000
|
||
|
33 3S 0.00000 0.00000 0.02755 0.00012 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00035 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00001 0.00021 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00306 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 -0.00046 0.00007 0.00000
|
||
|
40 6D 0 0.00000 0.00000 -0.00007 0.00004 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00006
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00236
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00594 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00871 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00096 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00077
|
||
|
22 9D+2 0.00000 0.00002
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00003
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00032 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00001
|
||
|
27 10F+2 0.00000 0.00002
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.07119
|
||
|
32 2S 0.08085 0.18970
|
||
|
33 3S 0.01622 0.06047 0.03482
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00056
|
||
|
37 5PX 0.00000 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00038
|
||
|
39 5PZ 0.00040 0.00000 0.00000 0.00082
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00001
|
||
|
43 6D+2 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96623 0.98312 0.98312 0.00000
|
||
|
2 2S 1.02250 0.51125 0.51125 0.00000
|
||
|
3 3S 0.21586 0.10793 0.10793 0.00000
|
||
|
4 4S 0.66444 0.33222 0.33222 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.25085 0.25085 0.00000 0.25085
|
||
|
7 5PZ 0.32229 0.16114 0.16114 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.45946 0.45946 0.00000 0.45946
|
||
|
10 6PZ 0.59684 0.29842 0.29842 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.27745 0.27745 0.00000 0.27745
|
||
|
13 7PZ 0.30493 0.15246 0.15246 0.00000
|
||
|
14 8D 0 0.00582 0.00291 0.00291 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00022 0.00022 0.00000 0.00022
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.01863 0.00931 0.00931 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00129 0.00129 0.00000 0.00129
|
||
|
22 9D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00051 0.00026 0.00026 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
27 10F+2 0.00002 0.00001 0.00001 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.25676 0.12838 0.12838 0.00000
|
||
|
32 2S 0.51146 0.25573 0.25573 0.00000
|
||
|
33 3S 0.09702 0.04851 0.04851 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00126 0.00126 0.00000 0.00126
|
||
|
36 4PZ 0.00701 0.00350 0.00350 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00881 0.00881 0.00000 0.00881
|
||
|
39 5PZ 0.00861 0.00431 0.00431 0.00000
|
||
|
40 6D 0 0.00104 0.00052 0.00052 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00067 0.00067 0.00000 0.00067
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 C 5.828330 0.279014
|
||
|
2 H 0.279014 0.613643
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 C 0.979135 0.010118
|
||
|
2 H 0.010118 0.000628
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.107343 0.989254
|
||
|
2 H 0.107343 0.010746
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 19.5324
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.5811 Tot= 1.5811
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -5.6003 YY= -7.6861 ZZ= -7.7225
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.4027 YY= -0.6832 ZZ= -0.7195
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1283 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.5199 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.7734 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.2615 YYYY= -9.4789 ZZZZ= -15.2033 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.4567 XXZZ= -3.5994 YYZZ= -4.3430
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.808234701212D+00 E-N=-9.480783921835D+01 KE= 3.824034401371D+01
|
||
|
Symmetry A1 KE= 3.703236614103D+01
|
||
|
Symmetry A2 KE= 3.096508334240D-36
|
||
|
Symmetry B1 KE= 9.058383248562D-33
|
||
|
Symmetry B2 KE= 1.207977872687D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -11.325391 16.045617
|
||
|
2 O -0.869877 1.299277
|
||
|
3 O -0.473377 1.171289
|
||
|
4 O -0.414081 1.207978
|
||
|
5 V 0.037092 0.757688
|
||
|
6 V 0.164174 0.460139
|
||
|
7 V 0.408463 0.619718
|
||
|
8 V 0.429991 0.945487
|
||
|
9 V 0.492200 1.285643
|
||
|
10 V 0.515345 1.218482
|
||
|
11 V 0.606634 1.511008
|
||
|
12 V 0.741843 1.032998
|
||
|
13 V 0.757706 1.035801
|
||
|
14 V 0.839972 1.093651
|
||
|
15 V 0.840449 1.093717
|
||
|
16 V 1.143199 1.384842
|
||
|
17 V 1.217850 1.401674
|
||
|
18 V 1.221159 1.398428
|
||
|
19 V 1.617926 2.786437
|
||
|
20 V 2.285877 5.056109
|
||
|
21 V 2.318580 5.154635
|
||
|
22 V 2.368967 3.444199
|
||
|
23 V 2.545186 5.378213
|
||
|
24 V 2.823829 3.264145
|
||
|
25 V 2.823884 3.265506
|
||
|
26 V 2.934479 3.681825
|
||
|
27 V 2.934962 3.611769
|
||
|
28 V 2.941105 3.442781
|
||
|
29 V 2.941206 3.514054
|
||
|
30 V 3.240523 4.299037
|
||
|
31 V 3.250752 4.446661
|
||
|
32 V 3.251632 4.437074
|
||
|
33 V 3.389781 4.213179
|
||
|
34 V 3.396197 4.206717
|
||
|
35 V 3.553838 4.612353
|
||
|
36 V 3.846166 4.183507
|
||
|
37 V 3.846358 4.183708
|
||
|
38 V 4.114857 4.641352
|
||
|
39 V 4.121152 4.639827
|
||
|
40 V 4.837513 8.493387
|
||
|
41 V 4.982053 5.552944
|
||
|
42 V 4.994902 5.554155
|
||
|
43 V 5.067664 6.131114
|
||
|
44 V 8.450689 17.870777
|
||
|
Total kinetic energy from orbitals= 3.944832188640D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.632897 1.264501 -0.631604
|
||
|
2 Atom -0.066693 0.000449 0.066244
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.6329 -84.929 -30.305 -28.329 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb -0.6316 -84.755 -30.243 -28.271 0.0000 0.0000 1.0000
|
||
|
Bcc 1.2645 169.684 60.547 56.600 0.0000 1.0000 0.0000
|
||
|
|
||
|
Baa -0.0667 -35.584 -12.697 -11.870 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0004 0.239 0.085 0.080 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0662 35.345 12.612 11.790 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Mar 26 16:53:01 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1(2)\LOOS\26-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\Ve
|
||
|
rsion=ES64L-G09RevD.01\HF=-38.276676\MP2=-38.3827847\MP3=-38.4013731\P
|
||
|
UHF=-38.276676\PMP2-0=-38.3827847\MP4SDQ=-38.4049797\CCSD=-38.4069249\
|
||
|
CCSD(T)=-38.410308\RMSD=9.723e-10\PG=C*V [C*(H1C1)]\\@
|
||
|
|
||
|
|
||
|
Sometimes the fool who rushes in gets the job done.
|
||
|
-- Al Bernstein
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds.
|
||
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 16:53:01 2019.
|