3476 lines
223 KiB
Plaintext
3476 lines
223 KiB
Plaintext
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/42959/Gau-117717.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117718.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Thu Apr 4 22:11:47 2019, MaxMem= 13421772800 cpu: 1.5
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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 Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 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 Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-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 41 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.305224793630
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.305224793630
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.305224793630
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.305224793630
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.305224793630
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.305224793630
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.305224793630
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.305224793630
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.305224793630
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0.2680000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 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 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.831348761781
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.831348761781
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.831348761781
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.831348761781
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.831348761781
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.831348761781
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.831348761781
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.831348761781
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0.2470000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 30 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 16 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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69 basis functions, 99 primitive gaussians, 80 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 Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 1.0
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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= 69 RedAO= T EigKep= 4.32D-04 NBF= 30 7 16 16
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NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
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Leave Link 302 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 4.5
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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 Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -38.2232712173569
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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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(PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI)
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG)
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Leave Link 401 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 4.7
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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=4925458.
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IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
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LenX= 13420219505 LenY= 13420212664
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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= 2415 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= -38.2662621586688
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DIIS: error= 3.08D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.2662621586688 IErMin= 1 ErrMin= 3.08D-02
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ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02
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IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-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= 0.144 Goal= None Shift= 0.000
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GapD= 0.144 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=2.67D-03 MaxDP=5.19D-02 OVMax= 4.23D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.2713666810165 Delta-E= -0.005104522348 Rises=F Damp=T
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DIIS: error= 1.69D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.2713666810165 IErMin= 2 ErrMin= 1.69D-02
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ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 4.56D-02
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IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
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Coeff-Com: -0.109D+01 0.209D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.905D+00 0.191D+01
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Gap= 0.111 Goal= None Shift= 0.000
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RMSDP=1.81D-03 MaxDP=3.85D-02 DE=-5.10D-03 OVMax= 6.54D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.2761045272648 Delta-E= -0.004737846248 Rises=F Damp=F
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DIIS: error= 4.55D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.2761045272648 IErMin= 3 ErrMin= 4.55D-03
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ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 1.28D-02
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IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02
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Coeff-Com: -0.547D+00 0.103D+01 0.522D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.522D+00 0.979D+00 0.543D+00
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Gap= 0.112 Goal= None Shift= 0.000
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RMSDP=7.26D-04 MaxDP=3.22D-02 DE=-4.74D-03 OVMax= 5.37D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -38.2773260881272 Delta-E= -0.001221560862 Rises=F Damp=F
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DIIS: error= 8.83D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -38.2773260881272 IErMin= 4 ErrMin= 8.83D-04
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ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 4.66D-04
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IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03
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Coeff-Com: -0.180D+00 0.332D+00 0.555D-01 0.793D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.178D+00 0.329D+00 0.550D-01 0.794D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-04 MaxDP=5.78D-03 DE=-1.22D-03 OVMax= 4.04D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.2773624126387 Delta-E= -0.000036324511 Rises=F Damp=F
|
|
DIIS: error= 5.69D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.2773624126387 IErMin= 5 ErrMin= 5.69D-04
|
|
ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 2.86D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03
|
|
Coeff-Com: 0.617D-01-0.115D+00-0.135D+00-0.331D+00 0.152D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.613D-01-0.115D+00-0.134D+00-0.329D+00 0.152D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-04 MaxDP=4.47D-03 DE=-3.63D-05 OVMax= 8.81D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.2773769368380 Delta-E= -0.000014524199 Rises=F Damp=F
|
|
DIIS: error= 2.29D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.2773769368380 IErMin= 6 ErrMin= 2.29D-04
|
|
ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.64D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
|
|
Coeff-Com: 0.201D-01-0.378D-01 0.322D-01 0.322D-02-0.188D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.201D-01-0.377D-01 0.322D-01 0.321D-02-0.187D-01 0.100D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.02D-05 MaxDP=1.29D-03 DE=-1.45D-05 OVMax= 1.99D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.2773791722361 Delta-E= -0.000002235398 Rises=F Damp=F
|
|
DIIS: error= 4.83D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.2773791722361 IErMin= 7 ErrMin= 4.83D-05
|
|
ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.06D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01
|
|
Coeff: 0.111D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-05 MaxDP=4.38D-04 DE=-2.24D-06 OVMax= 5.35D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.2773792896159 Delta-E= -0.000000117380 Rises=F Damp=F
|
|
DIIS: error= 3.81D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.2773792896159 IErMin= 8 ErrMin= 3.81D-06
|
|
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.25D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01
|
|
Coeff-Com: 0.820D-01 0.971D+00
|
|
Coeff: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01
|
|
Coeff: 0.820D-01 0.971D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-06 MaxDP=4.47D-05 DE=-1.17D-07 OVMax= 5.03D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.2773792909564 Delta-E= -0.000000001341 Rises=F Damp=F
|
|
DIIS: error= 1.87D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.2773792909564 IErMin= 9 ErrMin= 1.87D-06
|
|
ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 6.49D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02
|
|
Coeff-Com: -0.512D-01-0.100D+00 0.114D+01
|
|
Coeff: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02
|
|
Coeff: -0.512D-01-0.100D+00 0.114D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.41D-07 MaxDP=1.05D-05 DE=-1.34D-09 OVMax= 2.20D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -38.2773792911445 Delta-E= -0.000000000188 Rises=F Damp=F
|
|
DIIS: error= 2.15D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -38.2773792911445 IErMin=10 ErrMin= 2.15D-07
|
|
ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 7.18D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02
|
|
Coeff-Com: 0.523D-03-0.380D-01-0.701D-01 0.111D+01
|
|
Coeff: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02
|
|
Coeff: 0.523D-03-0.380D-01-0.701D-01 0.111D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.74D-08 MaxDP=1.26D-06 DE=-1.88D-10 OVMax= 1.65D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -38.2773792911477 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 4.90D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -38.2773792911477 IErMin=11 ErrMin= 4.90D-08
|
|
ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-14 BMatP= 1.38D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04
|
|
Coeff-Com: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01
|
|
Coeff: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04
|
|
Coeff: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=8.93D-09 MaxDP=3.32D-07 DE=-3.20D-12 OVMax= 6.18D-07
|
|
|
|
SCF Done: E(ROHF) = -38.2773792911 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.89D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.822669069038D+01 PE=-9.478040287669D+01 EE= 1.546809819395D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 14.8
|
|
(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= 2.53D-02 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 3.62D-05
|
|
Largest valence mixing into a core orbital is 2.58D-04
|
|
Largest core mixing into a valence orbital is 5.50D-05
|
|
Range of M.O.s used for correlation: 2 69
|
|
NBasis= 69 NAE= 4 NBE= 3 NFC= 1 NFV= 0
|
|
NROrb= 68 NOA= 3 NOB= 2 NVA= 65 NVB= 66
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.20669103D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.20127015D+02
|
|
|
|
Singles contribution to E2= -0.2855012382D-02
|
|
Leave Link 801 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 7.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 13421461640
|
|
LASXX= 116724 LTotXX= 116724 LenRXX= 116724
|
|
LTotAB= 123873 MaxLAS= 660960 LenRXY= 660960
|
|
NonZer= 698904 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2219476
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13421461640
|
|
LASXX= 79921 LTotXX= 79921 LenRXX= 440640
|
|
LTotAB= 77468 MaxLAS= 440640 LenRXY= 77468
|
|
NonZer= 465936 LenScr= 1310720 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1828828
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.4350808045D-02 E2= -0.1213053804D-01
|
|
alpha-beta T2 = 0.3226189213D-01 E2= -0.8981190821D-01
|
|
beta-beta T2 = 0.1116257000D-02 E2= -0.3077532099D-02
|
|
ANorm= 0.1019549996D+01
|
|
E2 = -0.1078749907D+00 EUMP2 = -0.38385254281879D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.38277379291D+02 E(PMP2)= -0.38385254282D+02
|
|
Leave Link 804 at Thu Apr 4 22:11:50 2019, MaxMem= 13421772800 cpu: 13.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=4865973.
|
|
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= 2415 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)= 0.20828188D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.7609988D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1055051983
|
|
E3= -0.18430609D-01 EROMP3= -0.38403684891D+02
|
|
E4(SDQ)= -0.35052721D-02 ROMP4(SDQ)= -0.38407190163D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10544990 E(Corr)= -38.382829195
|
|
NORM(A)= 0.10184766D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.3623739D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1077217198
|
|
DE(Corr)= -0.12343602 E(CORR)= -38.400815312 Delta=-1.80D-02
|
|
NORM(A)= 0.10194669D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.2571607D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1168078894
|
|
DE(Corr)= -0.12403602 E(CORR)= -38.401415312 Delta=-6.00D-04
|
|
NORM(A)= 0.10245318D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 7.9778006D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1358307849
|
|
DE(Corr)= -0.12685455 E(CORR)= -38.404233846 Delta=-2.82D-03
|
|
NORM(A)= 0.10399250D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 2.2651769D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1314525355
|
|
DE(Corr)= -0.13296980 E(CORR)= -38.410349093 Delta=-6.12D-03
|
|
NORM(A)= 0.10361871D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 2.9790853D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1317637389
|
|
DE(Corr)= -0.13163530 E(CORR)= -38.409014596 Delta= 1.33D-03
|
|
NORM(A)= 0.10366361D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.1327093D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1317819212
|
|
DE(Corr)= -0.13176133 E(CORR)= -38.409140625 Delta=-1.26D-04
|
|
NORM(A)= 0.10366866D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 4.1847974D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1317575805
|
|
DE(Corr)= -0.13176849 E(CORR)= -38.409147777 Delta=-7.15D-06
|
|
NORM(A)= 0.10366577D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.2649366D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1317594478
|
|
DE(Corr)= -0.13175843 E(CORR)= -38.409137717 Delta= 1.01D-05
|
|
NORM(A)= 0.10366619D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 5.3112040D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1317600456
|
|
DE(Corr)= -0.13175936 E(CORR)= -38.409138651 Delta=-9.34D-07
|
|
NORM(A)= 0.10366642D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 1.3987217D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1317600572
|
|
DE(Corr)= -0.13175995 E(CORR)= -38.409139244 Delta=-5.93D-07
|
|
NORM(A)= 0.10366646D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 16
|
|
NAB= 6 NAA= 3 NBB= 1.
|
|
Norm of the A-vectors is 5.8828343D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1317599747
|
|
DE(Corr)= -0.13176002 E(CORR)= -38.409139314 Delta=-7.07D-08
|
|
NORM(A)= 0.10366644D+01
|
|
CI/CC converged in 12 iterations to DelEn=-7.07D-08 Conv= 1.00D-07 ErrA1= 5.88D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.16D-02
|
|
Time for triples= 1417.80 seconds.
|
|
T4(CCSD)= -0.36226439D-02
|
|
T5(CCSD)= 0.19186635D-04
|
|
CCSD(T)= -0.38412742772D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 22:12:58 2019, MaxMem= 13421772800 cpu: 1577.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
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Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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**********************************************************************
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Population analysis using the SCF density.
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**********************************************************************
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Orbital symmetries:
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Occupied (SG) (SG) (SG) (?A)
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Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B)
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(?B) (?B) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (?C)
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(?C) (PI) (PI) (?C) (?D) (?D) (?E) (?E) (?E) (?E)
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(?D) (?F) (PI) (PI) (?F) (?F) (SG) (PI) (PI) (SG)
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(PI) (PI) (SG) (SG) (PI) (PI) (?G) (?G) (?G) (?G)
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(PHI) (PHI) (?G) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (PI) (PI) (SG) (SG) (SG)
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Unable to determine electronic state: an orbital has unidentified symmetry.
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Alpha occ. eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534
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Alpha virt. eigenvalues -- 0.01722 0.02944 0.09501 0.09781 0.12124
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Alpha virt. eigenvalues -- 0.14415 0.22503 0.26746 0.27047 0.30179
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Alpha virt. eigenvalues -- 0.30180 0.36782 0.38108 0.38516 0.39859
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Alpha virt. eigenvalues -- 0.56503 0.57042 0.60571 0.66308 0.87348
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Alpha virt. eigenvalues -- 0.87358 0.88246 0.88512 0.95176 1.06209
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Alpha virt. eigenvalues -- 1.06231 1.07696 1.08138 1.08347 1.08431
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Alpha virt. eigenvalues -- 1.09432 1.28737 1.29855 1.30713 1.32856
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Alpha virt. eigenvalues -- 1.32965 1.54924 1.74616 1.75074 2.00713
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Alpha virt. eigenvalues -- 2.64415 2.65913 2.85697 3.09999 3.21929
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Alpha virt. eigenvalues -- 3.22060 3.35712 3.35719 3.41719 3.41722
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Alpha virt. eigenvalues -- 3.43898 3.43898 3.55024 3.64822 3.65781
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Alpha virt. eigenvalues -- 3.77427 4.14943 4.14958 4.57164 4.57919
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Alpha virt. eigenvalues -- 5.02150 5.03429 5.14106 5.42069 11.22578
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Molecular Orbital Coefficients:
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1 2 3 4 5
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O O O O V
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Eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534 0.01722
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1 1 C 1S 0.97928 -0.17692 -0.09979 0.00000 0.00000
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2 2S -0.01036 0.45732 0.27902 0.00000 0.00000
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|
3 3S 0.04013 0.10907 0.07278 0.00000 0.00000
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4 4S 0.00546 0.34959 0.29750 0.00000 0.00000
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|
5 5S 0.00024 0.02190 0.02902 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 0.34496 0.00000
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|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.18685
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|
8 6PZ -0.00256 -0.08352 0.24938 0.00000 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.48458 0.00000
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|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.27840
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11 7PZ 0.00254 -0.13085 0.33048 0.00000 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.34457 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.30338
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|
14 8PZ -0.00111 -0.08140 0.21123 0.00000 0.00000
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|
15 9PX 0.00000 0.00000 0.00000 0.02233 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.56973
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|
17 9PZ -0.00014 -0.00197 0.01146 0.00000 0.00000
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|
18 10D 0 0.00052 0.01451 -0.01746 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00881 0.00000
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|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00528
|
|
21 10D+2 0.00021 0.00065 0.00024 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00098 0.03521 -0.03142 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.01874 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00575
|
|
26 11D+2 0.00021 0.00202 -0.00006 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00006 0.01219 -0.01508 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.01628 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.06895
|
|
31 12D+2 -0.00002 0.00253 0.00124 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00012 -0.00432 0.00059 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00326 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00243
|
|
36 13F+2 -0.00001 0.00072 -0.00234 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00096
|
|
40 14F 0 0.00049 -0.00716 0.00047 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00274 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
43 14F+2 -0.00002 0.00000 -0.00184 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00415
|
|
47 2 H 1S 0.00042 0.14181 -0.12775 0.00000 0.00000
|
|
48 2S 0.00295 0.14257 -0.21045 0.00000 0.00000
|
|
49 3S -0.00405 -0.06016 -0.09215 0.00000 0.00000
|
|
50 4S -0.00006 -0.00510 -0.00089 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00777 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00631
|
|
53 5PZ -0.00004 0.01406 -0.00888 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.02352 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.02366
|
|
56 6PZ 0.00083 -0.00415 -0.00042 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.04486
|
|
59 7PZ -0.00144 -0.02872 0.00903 0.00000 0.00000
|
|
60 8D 0 -0.00034 0.00237 -0.00210 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00376 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00276
|
|
63 8D+2 0.00000 -0.00031 0.00034 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 -0.00004 -0.00464 0.00573 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
68 9D+2 -0.00002 -0.00028 0.00151 0.00000 0.00000
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|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 7 8 9 10
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V V V V V
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|
Eigenvalues -- 0.02944 0.09501 0.09781 0.12124 0.14415
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|
1 1 C 1S -0.02271 0.01831 0.00000 0.00000 -0.05601
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2 2S 0.06465 -0.01579 0.00000 0.00000 0.16337
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|
3 3S 0.00682 -0.00858 0.00000 0.00000 0.08321
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|
4 4S 1.71062 -0.89875 0.00000 0.00000 -4.38151
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|
5 5S 2.92156 -1.65368 0.00000 0.00000 -7.32550
|
|
6 6PX 0.00000 0.00000 -0.08251 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.18729 0.00000
|
|
8 6PZ -0.01775 -0.06538 0.00000 0.00000 -0.03973
|
|
9 7PX 0.00000 0.00000 -0.05353 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.19363 0.00000
|
|
11 7PZ -0.13416 -0.00412 0.00000 0.00000 0.23689
|
|
12 8PX 0.00000 0.00000 -0.19108 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.36539 0.00000
|
|
14 8PZ -1.07050 0.30560 0.00000 0.00000 3.19409
|
|
15 9PX 0.00000 0.00000 1.32220 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 1.24867 0.00000
|
|
17 9PZ -0.73673 1.79216 0.00000 0.00000 1.50179
|
|
18 10D 0 0.00205 -0.00254 0.00000 0.00000 -0.00032
|
|
19 10D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00265 0.00000
|
|
21 10D+2 0.00020 -0.00025 0.00000 0.00000 0.00053
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.11148 -0.00053 0.00000 0.00000 -0.34661
|
|
24 11D+1 0.00000 0.00000 0.01847 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.01848 0.00000
|
|
26 11D+2 -0.00161 0.00000 0.00000 0.00000 -0.00357
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.25335 -0.33062 0.00000 0.00000 -0.70480
|
|
29 12D+1 0.00000 0.00000 -0.24106 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.28895 0.00000
|
|
31 12D+2 0.00736 -0.00453 0.00000 0.00000 0.02559
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00555 -0.00123 0.00000 0.00000 0.01753
|
|
34 13F+1 0.00000 0.00000 -0.00540 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00534 0.00000
|
|
36 13F+2 0.00026 0.00067 0.00000 0.00000 0.00045
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00156 0.00000
|
|
40 14F 0 -0.04074 0.02036 0.00000 0.00000 0.12246
|
|
41 14F+1 0.00000 0.00000 0.01937 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.02926 0.00000
|
|
43 14F+2 -0.00034 -0.00034 0.00000 0.00000 -0.00122
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00172 0.00000
|
|
47 2 H 1S 0.01186 0.02396 0.00000 0.00000 -0.01567
|
|
48 2S -0.31498 0.10739 0.00000 0.00000 0.96756
|
|
49 3S -2.56946 1.91099 0.00000 0.00000 7.64184
|
|
50 4S -2.84460 1.10688 0.00000 0.00000 3.72288
|
|
51 5PX 0.00000 0.00000 -0.00447 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 -0.00921 0.00000
|
|
53 5PZ 0.00414 -0.00286 0.00000 0.00000 0.00443
|
|
54 6PX 0.00000 0.00000 0.01571 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 -0.00055 0.00000
|
|
56 6PZ -0.13258 0.09493 0.00000 0.00000 0.42846
|
|
57 7PX 0.00000 0.00000 -0.44735 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.63453 0.00000
|
|
59 7PZ -0.70374 0.12669 0.00000 0.00000 2.19811
|
|
60 8D 0 -0.00648 0.00660 0.00000 0.00000 0.02236
|
|
61 8D+1 0.00000 0.00000 0.00166 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
63 8D+2 0.00001 -0.00028 0.00000 0.00000 0.00013
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.02838 0.00901 0.00000 0.00000 0.06534
|
|
66 9D+1 0.00000 0.00000 -0.02741 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 -0.04525 0.00000
|
|
68 9D+2 -0.00014 0.00131 0.00000 0.00000 -0.00104
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.22503 0.26746 0.27047 0.30179 0.30180
|
|
1 1 C 1S 0.00696 0.00000 0.00000 0.00000 -0.00087
|
|
2 2S -0.00207 0.00000 0.00000 0.00000 -0.00026
|
|
3 3S 0.01410 0.00000 0.00000 0.00000 -0.00499
|
|
4 4S 2.88020 0.00000 0.00000 0.00000 0.44462
|
|
5 5S -1.07990 0.00000 0.00000 0.00000 0.50201
|
|
6 6PX 0.00000 0.00000 -0.04575 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06323 0.00000 0.00000 0.00000
|
|
8 6PZ 0.12459 0.00000 0.00000 0.00000 -0.00583
|
|
9 7PX 0.00000 0.00000 -0.15014 0.00000 0.00000
|
|
10 7PY 0.00000 -0.16522 0.00000 0.00000 0.00000
|
|
11 7PZ -0.03226 0.00000 0.00000 0.00000 -0.03221
|
|
12 8PX 0.00000 0.00000 -1.53953 0.00000 0.00000
|
|
13 8PY 0.00000 -1.59388 0.00000 0.00000 0.00000
|
|
14 8PZ -0.13717 0.00000 0.00000 0.00000 -0.34600
|
|
15 9PX 0.00000 0.00000 -0.49894 0.00000 0.00000
|
|
16 9PY 0.00000 -0.40349 0.00000 0.00000 0.00000
|
|
17 9PZ 0.66485 0.00000 0.00000 0.00000 -0.12279
|
|
18 10D 0 0.01995 0.00000 0.00000 0.00000 -0.00121
|
|
19 10D+1 0.00000 0.00000 -0.03385 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03315 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00017 0.00000 0.00000 0.00000 0.03487
|
|
22 10D-2 0.00000 0.00000 0.00000 0.03495 0.00000
|
|
23 11D 0 0.04160 0.00000 0.00000 0.00000 0.02963
|
|
24 11D+1 0.00000 0.00000 0.23310 0.00000 0.00000
|
|
25 11D-1 0.00000 0.24216 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00428 0.00000 0.00000 0.00000 -0.09717
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.09739 0.00000
|
|
28 12D 0 0.00355 0.00000 0.00000 0.00000 0.11025
|
|
29 12D+1 0.00000 0.00000 0.34614 0.00000 0.00000
|
|
30 12D-1 0.00000 0.26383 0.00000 0.00000 0.00000
|
|
31 12D+2 0.03130 0.00000 0.00000 0.00000 1.08990
|
|
32 12D-2 0.00000 0.00000 0.00000 1.09155 0.00000
|
|
33 13F 0 -0.01359 0.00000 0.00000 0.00000 -0.00073
|
|
34 13F+1 0.00000 0.00000 0.00575 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00439 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00008 0.00000 0.00000 0.00000 0.00828
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00825 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00064 0.00000 0.00000 0.00000
|
|
40 14F 0 0.01056 0.00000 0.00000 0.00000 -0.01595
|
|
41 14F+1 0.00000 0.00000 -0.11860 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.10944 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00557 0.00000 0.00000 0.00000 -0.06143
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.06163 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.06467 0.00000 0.00000 0.00000 -0.00167
|
|
48 2S -0.16725 0.00000 0.00000 0.00000 -0.10484
|
|
49 3S -1.00646 0.00000 0.00000 0.00000 -0.78737
|
|
50 4S 0.18060 0.00000 0.00000 0.00000 -0.18363
|
|
51 5PX 0.00000 0.00000 0.00732 0.00000 0.00000
|
|
52 5PY 0.00000 0.00598 0.00000 0.00000 0.00000
|
|
53 5PZ -0.01355 0.00000 0.00000 0.00000 0.00058
|
|
54 6PX 0.00000 0.00000 0.15184 0.00000 0.00000
|
|
55 6PY 0.00000 0.14636 0.00000 0.00000 0.00000
|
|
56 6PZ -0.12664 0.00000 0.00000 0.00000 -0.03551
|
|
57 7PX 0.00000 0.00000 2.41778 0.00000 0.00000
|
|
58 7PY 0.00000 2.30258 0.00000 0.00000 0.00000
|
|
59 7PZ -2.11403 0.00000 0.00000 0.00000 -0.13031
|
|
60 8D 0 -0.00309 0.00000 0.00000 0.00000 -0.00189
|
|
61 8D+1 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00009 0.00000 0.00000 0.00000 0.00901
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00902 0.00000
|
|
65 9D 0 -0.20146 0.00000 0.00000 0.00000 0.00076
|
|
66 9D+1 0.00000 0.00000 0.32702 0.00000 0.00000
|
|
67 9D-1 0.00000 0.32431 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.00849 0.00000 0.00000 0.00000 -0.08985
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.09017 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.36782 0.38108 0.38516 0.39859 0.56503
|
|
1 1 C 1S 0.03558 0.00000 0.00000 0.06217 0.07500
|
|
2 2S 0.06725 0.00000 0.00000 -0.27026 -0.15097
|
|
3 3S 0.06649 0.00000 0.00000 -0.05783 0.09527
|
|
4 4S -5.44895 0.00000 0.00000 -12.72090 -5.22311
|
|
5 5S -6.13327 0.00000 0.00000 -5.39950 -3.98614
|
|
6 6PX 0.00000 -0.06374 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.07614 0.00000 0.00000
|
|
8 6PZ 0.05533 0.00000 0.00000 0.09032 -0.12527
|
|
9 7PX 0.00000 -0.21508 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.22387 0.00000 0.00000
|
|
11 7PZ 0.51230 0.00000 0.00000 0.82452 0.06206
|
|
12 8PX 0.00000 -2.15109 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.44208 0.00000 0.00000
|
|
14 8PZ 4.33749 0.00000 0.00000 5.32117 6.25307
|
|
15 9PX 0.00000 -0.81603 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.77999 0.00000 0.00000
|
|
17 9PZ 2.06247 0.00000 0.00000 0.73367 0.47161
|
|
18 10D 0 -0.03270 0.00000 0.00000 -0.00385 0.04185
|
|
19 10D+1 0.00000 0.01811 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01450 0.00000 0.00000
|
|
21 10D+2 0.00256 0.00000 0.00000 0.00062 0.00095
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.43492 0.00000 0.00000 -0.43306 -0.81282
|
|
24 11D+1 0.00000 0.13918 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.16873 0.00000 0.00000
|
|
26 11D+2 -0.00253 0.00000 0.00000 -0.00331 -0.00784
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -2.46784 0.00000 0.00000 0.03151 -2.04769
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29 12D+1 0.00000 2.46101 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 2.52939 0.00000 0.00000
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31 12D+2 0.03339 0.00000 0.00000 0.02661 0.01221
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00829 0.00000 0.00000 0.03993 0.02985
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34 13F+1 0.00000 0.02165 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.02131 0.00000 0.00000
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36 13F+2 -0.00084 0.00000 0.00000 -0.00077 0.00273
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00097 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00096 0.00000 0.00000
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40 14F 0 0.28417 0.00000 0.00000 0.01467 0.44009
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41 14F+1 0.00000 -0.23828 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.25308 0.00000 0.00000
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43 14F+2 0.00102 0.00000 0.00000 -0.00271 -0.01080
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 -0.00179 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 -0.00054 0.00000 0.00000
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47 2 H 1S -0.06593 0.00000 0.00000 0.02339 0.02917
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48 2S 1.41463 0.00000 0.00000 1.13898 3.53452
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49 3S 10.39886 0.00000 0.00000 15.19580 7.39177
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50 4S 2.05170 0.00000 0.00000 2.10934 1.16743
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51 5PX 0.00000 -0.02197 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 -0.02477 0.00000 0.00000
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53 5PZ -0.01371 0.00000 0.00000 -0.02635 0.04415
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54 6PX 0.00000 0.25296 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.28616 0.00000 0.00000
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56 6PZ 0.54256 0.00000 0.00000 0.74646 0.51352
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57 7PX 0.00000 3.64627 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 3.83643 0.00000 0.00000
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59 7PZ 0.65078 0.00000 0.00000 6.37204 0.33309
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60 8D 0 0.03516 0.00000 0.00000 0.02881 0.03754
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61 8D+1 0.00000 -0.01198 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 -0.01131 0.00000 0.00000
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63 8D+2 0.00065 0.00000 0.00000 0.00045 -0.00131
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 -0.07410 0.00000 0.00000 0.45432 -0.30710
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66 9D+1 0.00000 0.38583 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.42135 0.00000 0.00000
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68 9D+2 -0.00092 0.00000 0.00000 -0.01042 0.00512
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.57042 0.60571 0.66308 0.87348 0.87358
|
|
1 1 C 1S 0.00000 0.00000 0.00406 -0.00649 0.00000
|
|
2 2S 0.00000 0.00000 -0.07981 0.02076 0.00000
|
|
3 3S 0.00000 0.00000 0.04206 0.00898 0.00000
|
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4 4S 0.00000 0.00000 -3.63932 -1.12439 0.00000
|
|
5 5S 0.00000 0.00000 -3.26522 -0.27002 0.00000
|
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6 6PX -0.23033 0.00000 0.00000 0.00000 0.00000
|
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7 6PY 0.00000 -0.26947 0.00000 0.00000 0.00000
|
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8 6PZ 0.00000 0.00000 -0.24869 -0.01171 0.00000
|
|
9 7PX -0.63977 0.00000 0.00000 0.00000 0.00000
|
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10 7PY 0.00000 -0.74435 0.00000 0.00000 0.00000
|
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11 7PZ 0.00000 0.00000 -0.32076 0.08977 0.00000
|
|
12 8PX 3.47390 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 3.23843 0.00000 0.00000 0.00000
|
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14 8PZ 0.00000 0.00000 3.16903 0.43350 0.00000
|
|
15 9PX -0.24207 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.26104 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.63698 0.04702 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00399 -0.00481 0.00000
|
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19 10D+1 0.02958 0.00000 0.00000 0.00000 0.00000
|
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20 10D-1 0.00000 0.03102 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00202 0.01332 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.01356
|
|
23 11D 0 0.00000 0.00000 -0.65486 -0.06217 0.00000
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24 11D+1 -0.43985 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 -0.42971 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.00076 0.14325 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.14236
|
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28 12D 0 0.00000 0.00000 -0.16538 -0.03261 0.00000
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29 12D+1 -1.22694 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 -1.08660 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 -0.00046 -0.60864 0.00000
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.60935
|
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33 13F 0 0.00000 0.00000 0.02855 0.00622 0.00000
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34 13F+1 0.01267 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.01747 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00212 0.00858 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00855
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38 13F+3 0.00487 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00545 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.14194 0.00040 0.00000
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41 14F+1 0.23032 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.21032 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.00076 0.02942 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.02970
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45 14F+3 -0.01548 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 -0.01468 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 -0.12116 -0.00763 0.00000
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48 2S 0.00000 0.00000 -0.09492 0.15879 0.00000
|
|
49 3S 0.00000 0.00000 6.77671 1.15043 0.00000
|
|
50 4S 0.00000 0.00000 0.97989 0.09006 0.00000
|
|
51 5PX 0.04414 0.00000 0.00000 0.00000 0.00000
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|
52 5PY 0.00000 0.04264 0.00000 0.00000 0.00000
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|
53 5PZ 0.00000 0.00000 -0.01087 -0.00179 0.00000
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54 6PX -0.55506 0.00000 0.00000 0.00000 0.00000
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|
55 6PY 0.00000 -0.55918 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.63908 0.11660 0.00000
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|
57 7PX -2.40154 0.00000 0.00000 0.00000 0.00000
|
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58 7PY 0.00000 -2.14615 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 1.13021 0.41303 0.00000
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60 8D 0 0.00000 0.00000 0.02785 0.00505 0.00000
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61 8D+1 -0.00572 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 -0.00736 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00160 -0.06773 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.06787
|
|
65 9D 0 0.00000 0.00000 -0.24580 0.08426 0.00000
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66 9D+1 -0.59001 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 -0.57109 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 -0.00452 1.16339 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 1.16603
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.88246 0.88512 0.95176 1.06209 1.06231
|
|
1 1 C 1S 0.00000 0.00000 -0.11157 0.00561 0.00000
|
|
2 2S 0.00000 0.00000 0.42065 0.14633 0.00000
|
|
3 3S 0.00000 0.00000 0.19383 0.08564 0.00000
|
|
4 4S 0.00000 0.00000 -20.12318 -1.15208 0.00000
|
|
5 5S 0.00000 0.00000 -4.98726 -0.57885 0.00000
|
|
6 6PX 0.00000 0.04510 0.00000 0.00000 0.00000
|
|
7 6PY 0.04489 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.21957 0.00220 0.00000
|
|
9 7PX 0.00000 -0.52500 0.00000 0.00000 0.00000
|
|
10 7PY -0.52901 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 1.76096 0.17197 0.00000
|
|
12 8PX 0.00000 -1.52008 0.00000 0.00000 0.00000
|
|
13 8PY -1.58329 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 8.54728 0.94753 0.00000
|
|
15 9PX 0.00000 -0.29250 0.00000 0.00000 0.00000
|
|
16 9PY -0.29639 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.92438 0.19130 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.06512 -0.00425 0.00000
|
|
19 10D+1 0.00000 -0.03500 0.00000 0.00000 0.00000
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|
20 10D-1 -0.03827 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 -0.00483 -0.01961 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01941
|
|
23 11D 0 0.00000 0.00000 -1.22929 -0.05970 0.00000
|
|
24 11D+1 0.00000 1.11053 0.00000 0.00000 0.00000
|
|
25 11D-1 1.11681 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.02559 1.11482 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.13728
|
|
28 12D 0 0.00000 0.00000 -1.20753 -0.39681 0.00000
|
|
29 12D+1 0.00000 0.29933 0.00000 0.00000 0.00000
|
|
30 12D-1 0.34075 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.02316 -0.46826 0.00000
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.47673
|
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33 13F 0 0.00000 0.00000 0.10080 0.00136 0.00000
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34 13F+1 0.00000 0.00199 0.00000 0.00000 0.00000
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35 13F-1 0.00298 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00032 -0.06184 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.06311
|
|
38 13F+3 0.00000 0.00181 0.00000 0.00000 0.00000
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|
39 13F-3 0.00176 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.28247 0.14757 0.00000
|
|
41 14F+1 0.00000 -0.40482 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.42574 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00123 0.38572 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.39358
|
|
45 14F+3 0.00000 -0.01400 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.01366 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.14184 0.00084 0.00000
|
|
48 2S 0.00000 0.00000 3.82196 0.57977 0.00000
|
|
49 3S 0.00000 0.00000 20.49454 1.37421 0.00000
|
|
50 4S 0.00000 0.00000 1.60574 0.14229 0.00000
|
|
51 5PX 0.00000 0.00194 0.00000 0.00000 0.00000
|
|
52 5PY 0.00173 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.02180 0.00005 0.00000
|
|
54 6PX 0.00000 0.01830 0.00000 0.00000 0.00000
|
|
55 6PY 0.04084 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 2.26032 0.24061 0.00000
|
|
57 7PX 0.00000 2.03448 0.00000 0.00000 0.00000
|
|
58 7PY 2.09360 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 6.66484 -0.10297 0.00000
|
|
60 8D 0 0.00000 0.00000 0.10572 0.02084 0.00000
|
|
61 8D+1 0.00000 -0.00050 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00422 0.01502 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.01564
|
|
65 9D 0 0.00000 0.00000 1.37332 -0.20489 0.00000
|
|
66 9D+1 0.00000 1.25689 0.00000 0.00000 0.00000
|
|
67 9D-1 1.27466 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.07973 -0.19712 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.20413
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.07696 1.08138 1.08347 1.08431 1.09432
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01646
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.74562
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.40409
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -7.97351
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -3.25125
|
|
6 6PX 0.00000 -0.01465 0.00000 -0.01404 0.00000
|
|
7 6PY -0.02031 0.00000 -0.00674 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02205
|
|
9 7PX 0.00000 -0.48504 0.00000 -0.49209 0.00000
|
|
10 7PY -0.62597 0.00000 -0.26930 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.12002
|
|
12 8PX 0.00000 -1.77482 0.00000 -1.65110 0.00000
|
|
13 8PY -2.23386 0.00000 -0.85276 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 5.35828
|
|
15 9PX 0.00000 -0.23410 0.00000 -0.23426 0.00000
|
|
16 9PY -0.30281 0.00000 -0.12838 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.03059
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02115
|
|
19 10D+1 0.00000 -0.02690 0.00000 -0.02553 0.00000
|
|
20 10D-1 -0.02991 0.00000 -0.01180 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.40527
|
|
24 11D+1 0.00000 -0.08439 0.00000 -0.07801 0.00000
|
|
25 11D-1 -0.13687 0.00000 -0.05251 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.22182
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.97525
|
|
29 12D+1 0.00000 1.19271 0.00000 1.11944 0.00000
|
|
30 12D-1 1.51977 0.00000 0.58849 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.09095
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.02481
|
|
34 13F+1 0.00000 0.02672 0.00000 0.02447 0.00000
|
|
35 13F-1 0.03600 0.00000 0.01348 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01262
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.09343 0.00000 -0.09685 0.00000
|
|
39 13F-3 0.05031 0.00000 -0.12483 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.68073
|
|
41 14F+1 0.00000 -0.45278 0.00000 -0.41200 0.00000
|
|
42 14F-1 -0.57254 0.00000 -0.21098 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.07991
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.73951 0.00000 0.77100 0.00000
|
|
46 14F-3 -0.39628 0.00000 0.99211 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00210
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 3.10783
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 9.02565
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.83668
|
|
51 5PX 0.00000 -0.03944 0.00000 -0.03565 0.00000
|
|
52 5PY -0.05021 0.00000 -0.01835 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00484
|
|
54 6PX 0.00000 0.62544 0.00000 0.56723 0.00000
|
|
55 6PY 0.77660 0.00000 0.28494 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 1.52403
|
|
57 7PX 0.00000 2.01237 0.00000 1.91731 0.00000
|
|
58 7PY 2.55398 0.00000 1.01113 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.36353
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.11818
|
|
61 8D+1 0.00000 -0.02294 0.00000 -0.02283 0.00000
|
|
62 8D-1 -0.03153 0.00000 -0.01325 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00429
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.80675
|
|
66 9D+1 0.00000 1.07883 0.00000 1.05320 0.00000
|
|
67 9D-1 1.36538 0.00000 0.56038 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.04783
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.28737 1.29855 1.30713 1.32856 1.32965
|
|
1 1 C 1S -0.00698 0.00000 0.00000 0.00000 0.00129
|
|
2 2S -0.46756 0.00000 0.00000 0.00000 0.09523
|
|
3 3S -0.26074 0.00000 0.00000 0.00000 0.05994
|
|
4 4S 3.54081 0.00000 0.00000 0.00000 -1.27725
|
|
5 5S 0.62116 0.00000 0.00000 0.00000 -0.27364
|
|
6 6PX 0.00000 0.00000 -0.06153 0.00000 0.00000
|
|
7 6PY 0.00000 -0.05953 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00854 0.00000 0.00000 0.00000 0.00630
|
|
9 7PX 0.00000 0.00000 -0.49669 0.00000 0.00000
|
|
10 7PY 0.00000 -0.51390 0.00000 0.00000 0.00000
|
|
11 7PZ -0.47110 0.00000 0.00000 0.00000 0.18025
|
|
12 8PX 0.00000 0.00000 -0.06636 0.00000 0.00000
|
|
13 8PY 0.00000 -0.04094 0.00000 0.00000 0.00000
|
|
14 8PZ -1.36997 0.00000 0.00000 0.00000 0.60631
|
|
15 9PX 0.00000 0.00000 0.05662 0.00000 0.00000
|
|
16 9PY 0.00000 0.04963 0.00000 0.00000 0.00000
|
|
17 9PZ -0.11341 0.00000 0.00000 0.00000 0.04683
|
|
18 10D 0 0.05830 0.00000 0.00000 0.00000 -0.01029
|
|
19 10D+1 0.00000 0.00000 -0.01128 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01017 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00544 0.00000 0.00000 0.00000 0.02007
|
|
22 10D-2 0.00000 0.00000 0.00000 0.02075 0.00000
|
|
23 11D 0 0.39228 0.00000 0.00000 0.00000 -0.18091
|
|
24 11D+1 0.00000 0.00000 0.32147 0.00000 0.00000
|
|
25 11D-1 0.00000 0.29997 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.14981 0.00000 0.00000 0.00000 -0.74111
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.75593 0.00000
|
|
28 12D 0 -0.19719 0.00000 0.00000 0.00000 -0.02759
|
|
29 12D+1 0.00000 0.00000 -0.37242 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.37274 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.04639 0.00000 0.00000 0.00000 -0.24947
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.25389 0.00000
|
|
33 13F 0 -0.18932 0.00000 0.00000 0.00000 0.04115
|
|
34 13F+1 0.00000 0.00000 -0.12352 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.12161 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.02441 0.00000 0.00000 0.00000 -0.13290
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.13517 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00231 0.00000 0.00000 0.00000
|
|
40 14F 0 1.20274 0.00000 0.00000 0.00000 -0.19208
|
|
41 14F+1 0.00000 0.00000 1.20203 0.00000 0.00000
|
|
42 14F-1 0.00000 1.20909 0.00000 0.00000 0.00000
|
|
43 14F+2 0.27750 0.00000 0.00000 0.00000 1.46369
|
|
44 14F-2 0.00000 0.00000 0.00000 1.49026 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.01163 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.01231 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.03338 0.00000 0.00000 0.00000 0.00576
|
|
48 2S -0.07545 0.00000 0.00000 0.00000 0.29545
|
|
49 3S -3.50983 0.00000 0.00000 0.00000 1.23405
|
|
50 4S -0.12791 0.00000 0.00000 0.00000 0.06825
|
|
51 5PX 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
52 5PY 0.00000 0.00838 0.00000 0.00000 0.00000
|
|
53 5PZ -0.02385 0.00000 0.00000 0.00000 0.00560
|
|
54 6PX 0.00000 0.00000 -0.20793 0.00000 0.00000
|
|
55 6PY 0.00000 -0.23904 0.00000 0.00000 0.00000
|
|
56 6PZ -0.82462 0.00000 0.00000 0.00000 0.25277
|
|
57 7PX 0.00000 0.00000 0.09891 0.00000 0.00000
|
|
58 7PY 0.00000 0.09762 0.00000 0.00000 0.00000
|
|
59 7PZ -0.89490 0.00000 0.00000 0.00000 0.29230
|
|
60 8D 0 -0.12723 0.00000 0.00000 0.00000 0.02961
|
|
61 8D+1 0.00000 0.00000 -0.02881 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.03020 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.00410 0.00000 0.00000 0.00000 -0.02364
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.02398 0.00000
|
|
65 9D 0 0.77868 0.00000 0.00000 0.00000 -0.14953
|
|
66 9D+1 0.00000 0.00000 1.05315 0.00000 0.00000
|
|
67 9D-1 0.00000 1.05383 0.00000 0.00000 0.00000
|
|
68 9D+2 0.26775 0.00000 0.00000 0.00000 1.36275
|
|
69 9D-2 0.00000 0.00000 0.00000 1.38904 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.54924 1.74616 1.75074 2.00713 2.64415
|
|
1 1 C 1S 0.00694 0.00000 0.00000 0.03020 0.00000
|
|
2 2S -0.45489 0.00000 0.00000 -1.61475 0.00000
|
|
3 3S -0.58648 0.00000 0.00000 -0.91461 0.00000
|
|
4 4S 19.45852 0.00000 0.00000 -7.00440 0.00000
|
|
5 5S 4.71373 0.00000 0.00000 -1.43128 0.00000
|
|
6 6PX 0.00000 0.00000 -0.40872 0.00000 0.00000
|
|
7 6PY 0.00000 -0.40759 0.00000 0.00000 -1.24957
|
|
8 6PZ -0.22876 0.00000 0.00000 0.34685 0.00000
|
|
9 7PX 0.00000 0.00000 -0.77640 0.00000 0.00000
|
|
10 7PY 0.00000 -0.83394 0.00000 0.00000 2.32613
|
|
11 7PZ -3.07086 0.00000 0.00000 1.86287 0.00000
|
|
12 8PX 0.00000 0.00000 -3.14212 0.00000 0.00000
|
|
13 8PY 0.00000 -3.14200 0.00000 0.00000 0.77100
|
|
14 8PZ -11.77285 0.00000 0.00000 1.92176 0.00000
|
|
15 9PX 0.00000 0.00000 0.02933 0.00000 0.00000
|
|
16 9PY 0.00000 0.02515 0.00000 0.00000 0.24406
|
|
17 9PZ -0.75053 0.00000 0.00000 0.25479 0.00000
|
|
18 10D 0 0.04072 0.00000 0.00000 0.11860 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05154 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.05349 0.00000 0.00000 -0.05645
|
|
21 10D+2 0.00047 0.00000 0.00000 0.00402 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 4.08972 0.00000 0.00000 -0.90478 0.00000
|
|
24 11D+1 0.00000 0.00000 2.35602 0.00000 0.00000
|
|
25 11D-1 0.00000 2.37271 0.00000 0.00000 -1.24612
|
|
26 11D+2 -0.01076 0.00000 0.00000 0.00687 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 2.42785 0.00000 0.00000 0.30176 0.00000
|
|
29 12D+1 0.00000 0.00000 1.00487 0.00000 0.00000
|
|
30 12D-1 0.00000 1.00584 0.00000 0.00000 -0.49029
|
|
31 12D+2 -0.00590 0.00000 0.00000 -0.00091 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.17188 0.00000 0.00000 -0.08146 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.01229 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01365 0.00000 0.00000 -0.15853
|
|
36 13F+2 -0.00301 0.00000 0.00000 -0.00127 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00070 0.00000 0.00000 -0.01388
|
|
40 14F 0 -1.56531 0.00000 0.00000 0.04939 0.00000
|
|
41 14F+1 0.00000 0.00000 -1.34988 0.00000 0.00000
|
|
42 14F-1 0.00000 -1.34508 0.00000 0.00000 0.72006
|
|
43 14F+2 0.03260 0.00000 0.00000 -0.00365 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00537 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00516 0.00000 0.00000 0.00751
|
|
47 2 H 1S 0.15858 0.00000 0.00000 0.46141 0.00000
|
|
48 2S -10.73786 0.00000 0.00000 1.80293 0.00000
|
|
49 3S -17.18689 0.00000 0.00000 7.32719 0.00000
|
|
50 4S -1.27247 0.00000 0.00000 0.50128 0.00000
|
|
51 5PX 0.00000 0.00000 -0.13836 0.00000 0.00000
|
|
52 5PY 0.00000 -0.13874 0.00000 0.00000 -0.04593
|
|
53 5PZ -0.06039 0.00000 0.00000 -0.16442 0.00000
|
|
54 6PX 0.00000 0.00000 3.30984 0.00000 0.00000
|
|
55 6PY 0.00000 3.32985 0.00000 0.00000 -1.74375
|
|
56 6PZ -2.99278 0.00000 0.00000 2.88603 0.00000
|
|
57 7PX 0.00000 0.00000 2.23035 0.00000 0.00000
|
|
58 7PY 0.00000 2.24184 0.00000 0.00000 -1.19994
|
|
59 7PZ -3.09406 0.00000 0.00000 3.01524 0.00000
|
|
60 8D 0 -0.18905 0.00000 0.00000 -0.06482 0.00000
|
|
61 8D+1 0.00000 0.00000 0.05072 0.00000 0.00000
|
|
62 8D-1 0.00000 0.05287 0.00000 0.00000 0.02733
|
|
63 8D+2 -0.00060 0.00000 0.00000 -0.00071 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.56541 0.00000 0.00000 1.46695 0.00000
|
|
66 9D+1 0.00000 0.00000 1.61665 0.00000 0.00000
|
|
67 9D-1 0.00000 1.64190 0.00000 0.00000 -1.14894
|
|
68 9D+2 0.02776 0.00000 0.00000 -0.00534 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.65913 2.85697 3.09999 3.21929 3.22060
|
|
1 1 C 1S 0.00000 -0.05804 -0.21332 0.00000 0.00000
|
|
2 2S 0.00000 0.90395 0.46703 0.00000 0.00000
|
|
3 3S 0.00000 0.66288 0.72907 0.00000 0.00000
|
|
4 4S 0.00000 6.54871 16.17497 0.00000 0.00000
|
|
5 5S 0.00000 0.50089 2.70703 0.00000 0.00000
|
|
6 6PX -1.23784 0.00000 0.00000 0.00000 0.01883
|
|
7 6PY 0.00000 0.00000 0.00000 0.02826 0.00000
|
|
8 6PZ 0.00000 -0.09400 1.22577 0.00000 0.00000
|
|
9 7PX 2.35469 0.00000 0.00000 0.00000 0.02403
|
|
10 7PY 0.00000 0.00000 0.00000 0.00220 0.00000
|
|
11 7PZ 0.00000 -1.92552 -5.58927 0.00000 0.00000
|
|
12 8PX 0.78719 0.00000 0.00000 0.00000 -0.13774
|
|
13 8PY 0.00000 0.00000 0.00000 -0.14286 0.00000
|
|
14 8PZ 0.00000 -2.25996 -7.24529 0.00000 0.00000
|
|
15 9PX 0.24542 0.00000 0.00000 0.00000 0.00626
|
|
16 9PY 0.00000 0.00000 0.00000 0.00503 0.00000
|
|
17 9PZ 0.00000 0.08418 -0.62185 0.00000 0.00000
|
|
18 10D 0 0.00000 0.02446 0.45076 0.00000 0.00000
|
|
19 10D+1 -0.05913 0.00000 0.00000 0.00000 0.85155
|
|
20 10D-1 0.00000 0.00000 0.00000 0.85055 0.00000
|
|
21 10D+2 0.00000 -0.00299 0.00124 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.73249 2.88880 0.00000 0.00000
|
|
24 11D+1 -1.26566 0.00000 0.00000 0.00000 -0.73853
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.71799 0.00000
|
|
26 11D+2 0.00000 -0.00068 0.00026 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.10668 1.45332 0.00000 0.00000
|
|
29 12D+1 -0.49619 0.00000 0.00000 0.00000 0.26076
|
|
30 12D-1 0.00000 0.00000 0.00000 0.26154 0.00000
|
|
31 12D+2 0.00000 0.00047 0.00231 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.62652 -0.06915 0.00000 0.00000
|
|
34 13F+1 -0.15066 0.00000 0.00000 0.00000 -0.43029
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.43664 0.00000
|
|
36 13F+2 0.00000 -0.01730 0.02633 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01426 0.00000 0.00000 0.00000 -0.01975
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.01841 0.00000
|
|
40 14F 0 0.00000 0.41397 -0.94582 0.00000 0.00000
|
|
41 14F+1 0.72507 0.00000 0.00000 0.00000 0.37264
|
|
42 14F-1 0.00000 0.00000 0.00000 0.36771 0.00000
|
|
43 14F+2 0.00000 0.00944 -0.01616 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00767 0.00000 0.00000 0.00000 0.00922
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00860 0.00000
|
|
47 2 H 1S 0.00000 1.25496 0.22096 0.00000 0.00000
|
|
48 2S 0.00000 -4.29553 -9.42555 0.00000 0.00000
|
|
49 3S 0.00000 -4.87078 -13.23974 0.00000 0.00000
|
|
50 4S 0.00000 -0.19573 -0.75963 0.00000 0.00000
|
|
51 5PX -0.04351 0.00000 0.00000 0.00000 -0.37600
|
|
52 5PY 0.00000 0.00000 0.00000 -0.37169 0.00000
|
|
53 5PZ 0.00000 -0.17955 0.16633 0.00000 0.00000
|
|
54 6PX -1.77336 0.00000 0.00000 0.00000 0.00258
|
|
55 6PY 0.00000 0.00000 0.00000 0.02023 0.00000
|
|
56 6PZ 0.00000 -2.19538 -4.22457 0.00000 0.00000
|
|
57 7PX -1.21524 0.00000 0.00000 0.00000 0.11964
|
|
58 7PY 0.00000 0.00000 0.00000 0.12707 0.00000
|
|
59 7PZ 0.00000 -2.17875 -3.20571 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.00757 -0.26859 0.00000 0.00000
|
|
61 8D+1 0.03064 0.00000 0.00000 0.00000 -0.33468
|
|
62 8D-1 0.00000 0.00000 0.00000 -0.33221 0.00000
|
|
63 8D+2 0.00000 0.00625 -0.00619 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.72552 -0.33736 0.00000 0.00000
|
|
66 9D+1 -1.16837 0.00000 0.00000 0.00000 0.23356
|
|
67 9D-1 0.00000 0.00000 0.00000 0.24386 0.00000
|
|
68 9D+2 0.00000 0.00004 -0.00283 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 3.35712 3.35719 3.41719 3.41722 3.43898
|
|
1 1 C 1S 0.00609 0.00000 -0.00012 0.00000 0.00000
|
|
2 2S 0.00313 0.00000 -0.00139 0.00000 0.00000
|
|
3 3S -0.02537 0.00000 0.01495 0.00000 0.00000
|
|
4 4S 0.07335 0.00000 -0.57303 0.00000 0.00000
|
|
5 5S 0.00881 0.00000 -0.10622 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01857
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00273 0.00000 -0.03934 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.04580
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00595 0.00000 0.18572 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00524
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.07796 0.00000 0.30615 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00276
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00698 0.00000 0.02024 0.00000 0.00000
|
|
18 10D 0 -0.04398 0.00000 0.03339 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02524
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.45559 0.00000 1.13022 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.45303 0.00000 1.13287 0.00000
|
|
23 11D 0 0.05574 0.00000 -0.16012 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04647
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.42708 0.00000 -0.76867 0.00000 0.00000
|
|
27 11D-2 0.00000 0.42554 0.00000 -0.77103 0.00000
|
|
28 12D 0 0.01355 0.00000 -0.05671 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.10280 0.00000 0.22810 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.10232 0.00000 0.22868 0.00000
|
|
33 13F 0 0.00621 0.00000 0.01906 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01023
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.91235 0.00000 0.43146 0.00000 0.00000
|
|
37 13F-2 0.00000 0.91436 0.00000 0.42875 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.19525
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.01755 0.00000 0.04485 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00925
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.59354 0.00000 -0.15875 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.59454 0.00000 -0.15681 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.55284
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.02837 0.00000 0.01968 0.00000 0.00000
|
|
48 2S -0.11596 0.00000 0.35338 0.00000 0.00000
|
|
49 3S -0.02428 0.00000 0.45790 0.00000 0.00000
|
|
50 4S -0.00177 0.00000 0.02745 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00926
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.02589 0.00000 0.00937 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.03422
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.01843 0.00000 0.10631 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00221 0.00000 0.08403 0.00000 0.00000
|
|
60 8D 0 0.00299 0.00000 0.02298 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00626
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 -0.47388 0.00000 -0.07412 0.00000 0.00000
|
|
64 8D-2 0.00000 -0.47474 0.00000 -0.07259 0.00000
|
|
65 9D 0 0.01356 0.00000 -0.02565 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02055
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.06118 0.00000 0.09973 0.00000 0.00000
|
|
69 9D-2 0.00000 -0.06090 0.00000 0.10011 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 3.43898 3.55024 3.64822 3.65781 3.77427
|
|
1 1 C 1S 0.00000 0.00401 0.00000 0.00000 0.06466
|
|
2 2S 0.00000 0.09331 0.00000 0.00000 -0.18958
|
|
3 3S 0.00000 -0.33711 0.00000 0.00000 -0.30124
|
|
4 4S 0.00000 10.04259 0.00000 0.00000 -2.66872
|
|
5 5S 0.00000 1.79531 0.00000 0.00000 -0.58170
|
|
6 6PX 0.00000 0.00000 0.00000 0.31549 0.00000
|
|
7 6PY -0.01792 0.00000 0.32237 0.00000 0.00000
|
|
8 6PZ 0.00000 0.64590 0.00000 0.00000 0.05010
|
|
9 7PX 0.00000 0.00000 0.00000 -1.04436 0.00000
|
|
10 7PY 0.04785 0.00000 -1.05131 0.00000 0.00000
|
|
11 7PZ 0.00000 -3.28203 0.00000 0.00000 0.87551
|
|
12 8PX 0.00000 0.00000 0.00000 -0.56094 0.00000
|
|
13 8PY 0.00678 0.00000 -0.55314 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.75373 0.00000 0.00000 0.81818
|
|
15 9PX 0.00000 0.00000 0.00000 0.04154 0.00000
|
|
16 9PY 0.00268 0.00000 0.04061 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.24813 0.00000 0.00000 0.15777
|
|
18 10D 0 0.00000 -0.98023 0.00000 0.00000 -0.12149
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.76031 0.00000
|
|
20 10D-1 0.02553 0.00000 -0.76156 0.00000 0.00000
|
|
21 10D+2 0.00000 0.05946 0.00000 0.00000 -0.01026
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 3.34004 0.00000 0.00000 -0.38809
|
|
24 11D+1 0.00000 0.00000 0.00000 1.42499 0.00000
|
|
25 11D-1 -0.04743 0.00000 1.42445 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.04776 0.00000 0.00000 0.00617
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.04294 0.00000 0.00000 0.12189
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.10328 0.00000
|
|
30 12D-1 0.00361 0.00000 -0.10577 0.00000 0.00000
|
|
31 12D+2 0.00000 0.01325 0.00000 0.00000 0.00333
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.23081 0.00000 0.00000 1.05773
|
|
34 13F+1 0.00000 0.00000 0.00000 -1.01663 0.00000
|
|
35 13F-1 0.01216 0.00000 -1.01740 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.01160 0.00000 0.00000 -0.00433
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.02052 0.00000
|
|
39 13F-3 1.19523 0.00000 0.02240 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.97093 0.00000 0.00000 -0.50048
|
|
41 14F+1 0.00000 0.00000 0.00000 0.09627 0.00000
|
|
42 14F-1 0.00853 0.00000 0.09702 0.00000 0.00000
|
|
43 14F+2 0.00000 0.01368 0.00000 0.00000 0.00133
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.00940 0.00000
|
|
46 14F-3 -0.55283 0.00000 -0.01027 0.00000 0.00000
|
|
47 2 H 1S 0.00000 -0.06477 0.00000 0.00000 0.75346
|
|
48 2S 0.00000 -7.18876 0.00000 0.00000 0.20311
|
|
49 3S 0.00000 -7.59075 0.00000 0.00000 2.86230
|
|
50 4S 0.00000 -0.45879 0.00000 0.00000 0.15993
|
|
51 5PX 0.00000 0.00000 0.00000 -0.12491 0.00000
|
|
52 5PY -0.00867 0.00000 -0.11720 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.46310 0.00000 0.00000 -0.34455
|
|
54 6PX 0.00000 0.00000 0.00000 1.32315 0.00000
|
|
55 6PY -0.03562 0.00000 1.31902 0.00000 0.00000
|
|
56 6PZ 0.00000 -1.63788 0.00000 0.00000 1.19216
|
|
57 7PX 0.00000 0.00000 0.00000 0.34653 0.00000
|
|
58 7PY -0.01270 0.00000 0.34404 0.00000 0.00000
|
|
59 7PZ 0.00000 -1.32205 0.00000 0.00000 0.83092
|
|
60 8D 0 0.00000 -0.35253 0.00000 0.00000 0.56197
|
|
61 8D+1 0.00000 0.00000 0.00000 0.06369 0.00000
|
|
62 8D-1 -0.00608 0.00000 0.06715 0.00000 0.00000
|
|
63 8D+2 0.00000 0.01540 0.00000 0.00000 0.03693
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.52577 0.00000 0.00000 -0.06405
|
|
66 9D+1 0.00000 0.00000 0.00000 0.79840 0.00000
|
|
67 9D-1 -0.02165 0.00000 0.79823 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00589 0.00000 0.00000 -0.01709
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 4.14943 4.14958 4.57164 4.57919 5.02150
|
|
1 1 C 1S 0.00000 0.00054 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00723 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.01703 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.25138 0.00000
|
|
7 6PY 0.00000 0.00000 0.25113 0.00000 0.09397
|
|
8 6PZ 0.00000 -0.00771 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -1.27745 0.00000
|
|
10 7PY 0.00000 0.00000 -1.27308 0.00000 -0.54050
|
|
11 7PZ 0.00000 0.00991 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.29149 0.00000
|
|
13 8PY 0.00000 0.00000 -1.29054 0.00000 0.69853
|
|
14 8PZ 0.00000 0.01956 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.02341 0.00000
|
|
16 9PY 0.00000 0.00000 0.02396 0.00000 0.05206
|
|
17 9PZ 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00225 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.04278 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.04434 0.00000 0.59791
|
|
21 10D+2 0.00000 -0.15611 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.15623 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.01079 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.50095 0.00000
|
|
25 11D-1 0.00000 0.00000 1.49735 0.00000 0.21940
|
|
26 11D+2 0.00000 0.12719 0.00000 0.00000 0.00000
|
|
27 11D-2 0.12725 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.01153 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.47620 0.00000
|
|
30 12D-1 0.00000 0.00000 0.47537 0.00000 -0.36904
|
|
31 12D+2 0.00000 0.17202 0.00000 0.00000 0.00000
|
|
32 12D-2 0.17207 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.02432 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00133 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00045 0.00000 -0.98317
|
|
36 13F+2 0.00000 0.73429 0.00000 0.00000 0.00000
|
|
37 13F-2 0.73418 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.00326 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00324 0.00000 0.00199
|
|
40 14F 0 0.00000 0.01870 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.79013 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.78727 0.00000 0.22924
|
|
43 14F+2 0.00000 -0.44015 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.44011 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00157 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00157 0.00000 -0.00101
|
|
47 2 H 1S 0.00000 -0.01447 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.04728 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 -0.00925 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -0.00093 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 -1.28626 0.00000
|
|
52 5PY 0.00000 0.00000 -1.28860 0.00000 0.63223
|
|
53 5PZ 0.00000 0.01434 0.00000 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 2.81961 0.00000
|
|
55 6PY 0.00000 0.00000 2.81519 0.00000 0.16295
|
|
56 6PZ 0.00000 -0.01471 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.81770 0.00000
|
|
58 7PY 0.00000 0.00000 0.81600 0.00000 -0.67474
|
|
59 7PZ 0.00000 -0.00805 0.00000 0.00000 0.00000
|
|
60 8D 0 0.00000 -0.01282 0.00000 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.73629 0.00000
|
|
62 8D-1 0.00000 0.00000 0.73311 0.00000 1.24950
|
|
63 8D+2 0.00000 1.03807 0.00000 0.00000 0.00000
|
|
64 8D-2 1.03860 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00071 0.00000 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.79400 0.00000
|
|
67 9D-1 0.00000 0.00000 0.79312 0.00000 -0.30086
|
|
68 9D+2 0.00000 -0.62148 0.00000 0.00000 0.00000
|
|
69 9D-2 -0.62172 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
V V V V
|
|
Eigenvalues -- 5.03429 5.14106 5.42069 11.22578
|
|
1 1 C 1S 0.00000 -0.30634 0.35269 -2.05629
|
|
2 2S 0.00000 0.06538 1.05905 -9.87464
|
|
3 3S 0.00000 1.09953 -0.18552 2.25626
|
|
4 4S 0.00000 4.79886 -1.07023 -9.10928
|
|
5 5S 0.00000 1.14563 0.17096 -1.07416
|
|
6 6PX 0.09457 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.58467 -0.09653 -0.46132
|
|
9 7PX -0.54165 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.24674 0.79953 8.60082
|
|
12 8PX 0.69534 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -2.46203 0.89737 3.37354
|
|
15 9PX 0.05230 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.30829 -0.02561 -0.02434
|
|
18 10D 0 0.00000 0.53964 -0.70439 -1.02246
|
|
19 10D+1 0.59791 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00114 0.00266 -0.00075
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.28707 -0.66909 -3.38140
|
|
24 11D+1 0.22134 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00046 -0.00184 0.00023
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.67288 -0.35759 0.01626
|
|
29 12D+1 -0.36848 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00001 -0.00025 0.00001
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.35352 0.80860 0.73135
|
|
34 13F+1 -0.98793 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00222 -0.00329 0.00023
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00200 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.14759 0.06729 0.36535
|
|
41 14F+1 0.23056 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00107 0.00200 -0.00012
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00101 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.82797 0.77518 -0.43097
|
|
48 2S 0.00000 -3.35973 1.23587 12.57506
|
|
49 3S 0.00000 -4.35862 -0.18962 7.09677
|
|
50 4S 0.00000 -0.31416 -0.10758 0.38850
|
|
51 5PX 0.63328 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.18979 1.61549 0.44985
|
|
54 6PX 0.16490 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 -2.07431 -0.92796 7.55920
|
|
57 7PX -0.67268 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.72281 -0.52211 2.98308
|
|
60 8D 0 0.00000 -1.29474 0.38382 1.30479
|
|
61 8D+1 1.24724 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.00042 -0.00277 0.00008
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.06227 -0.81146 1.69367
|
|
66 9D+1 -0.29819 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00019 0.00199 0.00003
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00025
|
|
2 2S -0.11890 0.28710
|
|
3 3S 0.01274 0.06977 0.01880
|
|
4 4S -0.08619 0.24283 0.06000 0.21075
|
|
5 5S -0.00654 0.01811 0.00451 0.01629 0.00132
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01261 0.03141 0.00894 0.04498 0.00541
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00734 0.03234 0.00988 0.05259 0.00673
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00777 0.02173 0.00645 0.03438 0.00435
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00093 0.00230 0.00061 0.00272 0.00029
|
|
18 10D 0 -0.00031 0.00176 0.00033 -0.00012 -0.00019
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00007 0.00036 0.00010 0.00030 0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00406 0.00735 0.00151 0.00296 -0.00014
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00015 0.00091 0.00022 0.00069 0.00004
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00060 0.00137 0.00023 -0.00023 -0.00017
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00059 0.00150 0.00037 0.00125 0.00009
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00059 -0.00181 -0.00043 -0.00134 -0.00008
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00010 -0.00032 -0.00009 -0.00045 -0.00005
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00170 -0.00315 -0.00073 -0.00236 -0.00014
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00017 -0.00051 -0.00013 -0.00055 -0.00005
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01193 0.02920 0.00619 0.01157 -0.00060
|
|
48 2S -0.00133 0.00645 0.00035 -0.01275 -0.00298
|
|
49 3S 0.01588 -0.05318 -0.01343 -0.04847 -0.00399
|
|
50 4S 0.00093 -0.00258 -0.00062 -0.00205 -0.00014
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00164 0.00395 0.00089 0.00227 0.00005
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00159 -0.00203 -0.00045 -0.00157 -0.00010
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00277 -0.01060 -0.00253 -0.00736 -0.00037
|
|
60 8D 0 -0.00054 0.00050 0.00009 0.00020 -0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00002 -0.00005 -0.00001 -0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00021 -0.00052 -0.00009 0.00008 0.00006
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.00012 0.00030 0.00008 0.00035 0.00004
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.11900
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.06917
|
|
9 7PX 0.16716 0.00000 0.00000 0.23481
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.09334 0.00000 0.00000
|
|
12 8PX 0.11886 0.00000 0.00000 0.16697 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.05948 0.00000 0.00000
|
|
15 9PX 0.00770 0.00000 0.00000 0.01082 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
19 10D+1 -0.00304 0.00000 0.00000 -0.00427 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00001
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00005
|
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00040 0.00000 0.00000 0.00000 -0.00108
|
|
48 2S 0.00059 0.00000 0.00000 0.00000 -0.00112
|
|
49 3S 0.00017 0.00000 0.00000 0.00000 0.00039
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00003 0.00000 0.00000 0.00000 -0.00010
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00004 0.00000 0.00000 0.00000 0.00021
|
|
60 8D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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65 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00004
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00001
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
54 6PX -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
66 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00000
|
|
47 2 H 1S 0.00000 0.03643
|
|
48 2S 0.00000 0.04710 0.06462
|
|
49 3S 0.00000 0.00324 0.01081 0.01213
|
|
50 4S 0.00000 -0.00061 -0.00054 0.00039 0.00003
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00313 0.00387 -0.00003 -0.00006
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.00053 -0.00050 0.00029 0.00002
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00523 -0.00600 0.00090 0.00014
|
|
60 8D 0 0.00000 0.00060 0.00078 0.00005 -0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.00009 -0.00012 -0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00139 -0.00187 -0.00025 0.00002
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 -0.00023 -0.00036 -0.00012 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00006
|
|
52 5PY 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00028
|
|
54 6PX 0.00018 0.00000 0.00000 0.00055
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
57 7PX -0.00001 0.00000 0.00000 -0.00002 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
61 8D+1 0.00003 0.00000 0.00000 0.00009 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
66 9D+1 0.00003 0.00000 0.00000 0.00008 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00002
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00011 0.00000 0.00000 0.00091
|
|
60 8D 0 -0.00001 0.00000 0.00000 -0.00009 0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
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|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 0.00002 0.00000 0.00000 0.00019 -0.00002
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00001
|
|
62 8D-1 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
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|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00005
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66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00001
|
|
67 9D-1 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00025
|
|
2 2S -0.11890 0.28710
|
|
3 3S 0.01274 0.06977 0.01880
|
|
4 4S -0.08619 0.24283 0.06000 0.21075
|
|
5 5S -0.00654 0.01811 0.00451 0.01629 0.00132
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01261 0.03141 0.00894 0.04498 0.00541
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00734 0.03234 0.00988 0.05259 0.00673
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00777 0.02173 0.00645 0.03438 0.00435
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00093 0.00230 0.00061 0.00272 0.00029
|
|
18 10D 0 -0.00031 0.00176 0.00033 -0.00012 -0.00019
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00007 0.00036 0.00010 0.00030 0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00406 0.00735 0.00151 0.00296 -0.00014
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00015 0.00091 0.00022 0.00069 0.00004
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00060 0.00137 0.00023 -0.00023 -0.00017
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.00059 0.00150 0.00037 0.00125 0.00009
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00059 -0.00181 -0.00043 -0.00134 -0.00008
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00010 -0.00032 -0.00009 -0.00045 -0.00005
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00170 -0.00315 -0.00073 -0.00236 -0.00014
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00017 -0.00051 -0.00013 -0.00055 -0.00005
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01193 0.02920 0.00619 0.01157 -0.00060
|
|
48 2S -0.00133 0.00645 0.00035 -0.01275 -0.00298
|
|
49 3S 0.01588 -0.05318 -0.01343 -0.04847 -0.00399
|
|
50 4S 0.00093 -0.00258 -0.00062 -0.00205 -0.00014
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00164 0.00395 0.00089 0.00227 0.00005
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00159 -0.00203 -0.00045 -0.00157 -0.00010
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00277 -0.01060 -0.00253 -0.00736 -0.00037
|
|
60 8D 0 -0.00054 0.00050 0.00009 0.00020 -0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00002 -0.00005 -0.00001 -0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00021 -0.00052 -0.00009 0.00008 0.00006
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 -0.00012 0.00030 0.00008 0.00035 0.00004
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.06917
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.09334 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.05948 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.01077 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00478 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.04370 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06440 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01795 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.00339 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00465 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.12635
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.08046 0.00000 0.00000 0.05125
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00404 0.00000 0.00000 0.00258 0.00000
|
|
18 10D 0 -0.00767 0.00000 0.00000 -0.00487 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.01499 0.00000 0.00000 -0.00950 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00028 0.00000 0.00000 -0.00018 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00658 0.00000 0.00000 -0.00418 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00313 0.00387 -0.00003 -0.00006
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 -0.00053 -0.00050 0.00029 0.00002
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.00523 -0.00600 0.00090 0.00014
|
|
60 8D 0 0.00000 0.00060 0.00078 0.00005 -0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 -0.00009 -0.00012 -0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 -0.00139 -0.00187 -0.00025 0.00002
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 -0.00023 -0.00036 -0.00012 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00028
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PZ 0.00002
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00011 0.00000 0.00000 0.00091
|
|
60 8D 0 -0.00001 0.00000 0.00000 -0.00009 0.00001
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00002 0.00000 0.00000 0.00019 -0.00002
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00000
|
|
62 8D-1 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00000
|
|
67 9D-1 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.00050
|
|
2 2S -0.02457 0.57421
|
|
3 3S 0.01318 0.10676 0.03761
|
|
4 4S -0.02543 0.40546 0.06430 0.42150
|
|
5 5S -0.00089 0.01818 0.00246 0.02653 0.00264
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00017 0.01264 0.00107 0.00584 -0.00021
|
|
48 2S -0.00019 0.00600 0.00020 -0.01432 -0.00261
|
|
49 3S 0.00252 -0.05693 -0.00829 -0.07400 -0.00609
|
|
50 4S 0.00007 -0.00165 -0.00021 -0.00237 -0.00024
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ -0.00006 0.00166 0.00027 0.00046 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00048 -0.00218 -0.00043 -0.00108 -0.00002
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00059 -0.01194 -0.00192 -0.00855 -0.00023
|
|
60 8D 0 -0.00008 0.00016 0.00005 0.00002 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00008 -0.00045 -0.00009 0.00003 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.11900
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.13835
|
|
9 7PX 0.10223 0.00000 0.00000 0.23481
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.11417 0.00000 0.00000
|
|
12 8PX 0.02638 0.00000 0.00000 0.11262 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.02640 0.00000 0.00000
|
|
15 9PX 0.00044 0.00000 0.00000 0.00252 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.01033 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.02612 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00298 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00012 0.00000 0.00000 0.00058 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
54 6PX 0.00128 0.00000 0.00000 0.00473 0.00000
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
57 7PX -0.00004 0.00000 0.00000 -0.00017 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
60 8D 0 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
61 8D+1 0.00020 0.00000 0.00000 0.00043 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
66 9D+1 0.00034 0.00000 0.00000 0.00096 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.25269
|
|
12 8PX 0.00000 0.11873
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.10853 0.00000 0.00000 0.10249
|
|
15 9PX 0.00000 0.00496 0.00000 0.00000 0.00050
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00189 0.00000 0.00000 0.00333 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.04867 0.00000 0.00000 0.02610 0.00000
|
|
48 2S 0.09556 0.00000 0.00000 0.06805 0.00000
|
|
49 3S 0.01289 0.00000 0.00000 0.01535 0.00000
|
|
50 4S -0.00004 0.00000 0.00000 -0.00007 0.00000
|
|
51 5PX 0.00000 0.00034 0.00000 0.00000 0.00001
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00257 0.00000 0.00000 0.00001 0.00000
|
|
54 6PX 0.00000 0.00356 0.00000 0.00000 0.00010
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -0.00026 0.00000 0.00000 0.00003 0.00000
|
|
57 7PX 0.00000 -0.00023 0.00000 0.00000 -0.00001
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00148 0.00000 0.00000 0.00324 0.00000
|
|
60 8D 0 0.00016 0.00000 0.00000 -0.00006 0.00000
|
|
61 8D+1 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00111 0.00000 0.00000 0.00095 0.00000
|
|
66 9D+1 0.00000 0.00046 0.00000 0.00000 0.00001
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00027
|
|
18 10D 0 0.00000 0.00000 0.00103
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00008
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00043 0.00184 0.00000 0.00000
|
|
48 2S 0.00000 0.00156 0.00171 0.00000 0.00000
|
|
49 3S 0.00000 0.00081 0.00003 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.00001 0.00022 0.00000 0.00000
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31 32 33 34 35
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00047 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00017 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
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36 13F+2 0.00001
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37 13F-2 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00079
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00052
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49 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00002
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00005
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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41 14F+1 0.00001
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42 14F-1 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00001
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44 14F-2 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX -0.00003 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 47 48 49 50
|
|
46 14F-3 0.00000
|
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47 2 H 1S 0.00000 0.07286
|
|
48 2S 0.00000 0.06654 0.12925
|
|
49 3S 0.00000 0.00242 0.01705 0.02425
|
|
50 4S 0.00000 -0.00017 -0.00040 0.00055 0.00005
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00006
|
|
52 5PY 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00055
|
|
54 6PX 0.00011 0.00000 0.00000 0.00055
|
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 6PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
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57 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
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60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 57 58 59 60
|
|
56 6PZ 0.00004
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00014 0.00000 0.00000 0.00182
|
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00001
|
|
62 8D-1 0.00000 0.00000
|
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63 8D+2 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69
|
|
66 9D+1 0.00001
|
|
67 9D-1 0.00000 0.00000
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|
68 9D+2 0.00000 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96603 0.98301 0.98301 0.00000
|
|
2 2S 1.02734 0.51367 0.51367 0.00000
|
|
3 3S 0.21495 0.10748 0.10748 0.00000
|
|
4 4S 0.79838 0.39919 0.39919 0.00000
|
|
5 5S 0.03953 0.01977 0.01977 0.00000
|
|
6 6PX 0.24994 0.24994 0.00000 0.24994
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.32069 0.16034 0.16034 0.00000
|
|
9 7PX 0.45871 0.45871 0.00000 0.45871
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.63943 0.31972 0.31972 0.00000
|
|
12 8PX 0.26692 0.26692 0.00000 0.26692
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.35436 0.17718 0.17718 0.00000
|
|
15 9PX 0.00853 0.00853 0.00000 0.00853
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00879 0.00439 0.00439 0.00000
|
|
18 10D 0 0.00616 0.00308 0.00308 0.00000
|
|
19 10D+1 0.00026 0.00026 0.00000 0.00026
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.02552 0.01276 0.01276 0.00000
|
|
24 11D+1 0.00094 0.00094 0.00000 0.00094
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00001 0.00001 0.00001 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00750 0.00375 0.00375 0.00000
|
|
29 12D+1 0.00063 0.00063 0.00000 0.00063
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00074 0.00037 0.00037 0.00000
|
|
34 13F+1 -0.00002 -0.00002 0.00000 -0.00002
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00002 0.00001 0.00001 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00145 0.00072 0.00072 0.00000
|
|
41 14F+1 -0.00002 -0.00002 0.00000 -0.00002
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.25946 0.12973 0.12973 0.00000
|
|
48 2S 0.40812 0.20406 0.20406 0.00000
|
|
49 3S -0.06602 -0.03301 -0.03301 0.00000
|
|
50 4S -0.00448 -0.00224 -0.00224 0.00000
|
|
51 5PX 0.00128 0.00128 0.00000 0.00128
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00699 0.00350 0.00350 0.00000
|
|
54 6PX 0.01075 0.01075 0.00000 0.01075
|
|
55 6PY 0.00000 0.00000 0.00000 0.00000
|
|
56 6PZ -0.00340 -0.00170 -0.00170 0.00000
|
|
57 7PX -0.00047 -0.00047 0.00000 -0.00047
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.01414 -0.00707 -0.00707 0.00000
|
|
60 8D 0 0.00068 0.00034 0.00034 0.00000
|
|
61 8D+1 0.00078 0.00078 0.00000 0.00078
|
|
62 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
63 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00182 0.00091 0.00091 0.00000
|
|
66 9D+1 0.00179 0.00179 0.00000 0.00179
|
|
67 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00001 0.00001 0.00001 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 6.195187 0.201647
|
|
2 H 0.201647 0.401519
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.972611 0.013271
|
|
2 H 0.013271 0.000847
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.396834 0.985882
|
|
2 H 0.396834 0.014118
|
|
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>= 19.7100
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.5575 Tot= 1.5575
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.8149 YY= -5.6858 ZZ= -7.7471
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7323 YY= 1.3968 ZZ= -0.6645
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1233 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7858 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.5708 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.2737 YYYY= -5.6223 ZZZZ= -15.5555 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.6489 XXZZ= -4.5334 YYZZ= -3.7547
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.808234701212D+00 E-N=-9.478040330876D+01 KE= 3.822669069038D+01
|
|
Symmetry A1 KE= 3.702317671894D+01
|
|
Symmetry A2 KE= 3.545000155186D-36
|
|
Symmetry B1 KE= 1.203513971445D+00
|
|
Symmetry B2 KE= 9.024909942345D-33
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -11.328786 16.044571
|
|
2 O -0.871559 1.300538
|
|
3 O -0.475013 1.166480
|
|
4 O -0.415340 1.203514
|
|
5 V 0.017217 0.476739
|
|
6 V 0.029442 0.061769
|
|
7 V 0.095012 0.140080
|
|
8 V 0.097810 0.146814
|
|
9 V 0.121240 0.478138
|
|
10 V 0.144146 0.282630
|
|
11 V 0.225032 0.399537
|
|
12 V 0.267464 0.349510
|
|
13 V 0.270474 0.328635
|
|
14 V 0.301790 0.333036
|
|
15 V 0.301796 0.333428
|
|
16 V 0.367815 0.457367
|
|
17 V 0.381083 0.425281
|
|
18 V 0.385162 0.451993
|
|
19 V 0.398587 0.720674
|
|
20 V 0.565031 0.915049
|
|
21 V 0.570421 1.036729
|
|
22 V 0.605705 1.275530
|
|
23 V 0.663084 1.347298
|
|
24 V 0.873476 0.972638
|
|
25 V 0.873585 0.970741
|
|
26 V 0.882463 1.065129
|
|
27 V 0.885116 1.067071
|
|
28 V 0.951764 1.584698
|
|
29 V 1.062094 1.280297
|
|
30 V 1.062308 1.279281
|
|
31 V 1.076965 1.259772
|
|
32 V 1.081378 1.216872
|
|
33 V 1.083466 1.170369
|
|
34 V 1.084306 1.211717
|
|
35 V 1.094318 1.342764
|
|
36 V 1.287365 1.389427
|
|
37 V 1.298549 1.386453
|
|
38 V 1.307127 1.385280
|
|
39 V 1.328558 1.408582
|
|
40 V 1.329652 1.408820
|
|
41 V 1.549245 2.134639
|
|
42 V 1.746163 2.400970
|
|
43 V 1.750742 2.375973
|
|
44 V 2.007134 3.357143
|
|
45 V 2.644146 5.043093
|
|
46 V 2.659132 4.970499
|
|
47 V 2.856973 4.050794
|
|
48 V 3.099988 5.869467
|
|
49 V 3.219291 4.084225
|
|
50 V 3.220597 4.080540
|
|
51 V 3.357116 3.909769
|
|
52 V 3.357185 3.906719
|
|
53 V 3.417193 4.493839
|
|
54 V 3.417215 4.494696
|
|
55 V 3.438983 3.953145
|
|
56 V 3.438984 3.953094
|
|
57 V 3.550237 4.750267
|
|
58 V 3.648218 4.444787
|
|
59 V 3.657810 4.438131
|
|
60 V 3.774265 4.479975
|
|
61 V 4.149430 4.516693
|
|
62 V 4.149583 4.516648
|
|
63 V 4.571638 5.110934
|
|
64 V 4.579193 5.109547
|
|
65 V 5.021502 5.616955
|
|
66 V 5.034289 5.617942
|
|
67 V 5.141061 7.075195
|
|
68 V 5.420687 7.074536
|
|
69 V 11.225775 25.770147
|
|
Total kinetic energy from orbitals= 3.943020466183D+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 1.260183 -0.630730 -0.629453
|
|
2 Atom 0.000693 -0.066584 0.065891
|
|
--------------------------------------------------------
|
|
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 -0.6307 -84.638 -30.201 -28.232 0.0000 1.0000 0.0000
|
|
1 C(13) Bbb -0.6295 -84.467 -30.140 -28.175 0.0000 0.0000 1.0000
|
|
Bcc 1.2602 169.105 60.341 56.407 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0666 -35.526 -12.677 -11.850 0.0000 1.0000 0.0000
|
|
2 H(1) Bbb 0.0007 0.370 0.132 0.123 1.0000 0.0000 0.0000
|
|
Bcc 0.0659 35.156 12.545 11.727 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 8.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1(2)\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306
|
|
2603\\Version=ES64L-G09RevD.01\HF=-38.2773793\MP2=-38.3852543\MP3=-38.
|
|
4036849\PUHF=-38.2773793\PMP2-0=-38.3852543\MP4SDQ=-38.4071902\CCSD=-3
|
|
8.4091393\CCSD(T)=-38.4127428\RMSD=8.928e-09\PG=C*V [C*(H1C1)]\\@
|
|
|
|
|
|
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS
|
|
BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT
|
|
Job cpu time: 0 days 0 hours 27 minutes 18.6 seconds.
|
|
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 22:12:59 2019.
|