7985 lines
537 KiB
Plaintext
7985 lines
537 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCN.inp
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Output=HCN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-127326.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 127327.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%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 Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 2.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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N 1 AB
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X 1 1. 2 90.
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H 1 AH 3 90. 2 180. 0
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Variables:
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AB 1.15174
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AH 1.06659
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 14 1
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AtmWgt= 12.0000000 14.0030740 1.0078250
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NucSpn= 0 2 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000 0.0000000
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NMagM= 0.0000000 0.4037610 2.7928460
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AtZNuc= 6.0000000 7.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 07:16:22 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 7 0 0.000000 0.000000 1.151742
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3 1 0 0.000000 0.000000 -1.066588
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 N 1.151742 0.000000
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3 H 1.066588 2.218330 0.000000
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Stoichiometry CHN
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Framework group C*V[C*(HCN)]
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Deg. of freedom 2
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 -0.499686
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2 7 0 0.000000 0.000000 0.652056
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3 1 0 0.000000 0.000000 -1.566274
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
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Leave Link 202 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 0.6
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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: 6 primitive shells out of 71 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159
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0.8236000000D+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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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0.2680000000D+00 0.1000000000D+01
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Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.232206897508
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.232206897508
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.232206897508
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.232206897508
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.232206897508
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0.5760000000D-01 0.1000000000D+01
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Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.232206897508
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.232206897508
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.232206897508
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.232206897508
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0.4910000000D-01 0.1000000000D+01
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Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.232206897508
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.232206897508
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.232206897508
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0.1510000000D+00 0.1000000000D+01
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Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.232206897508
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0.1093000000D+01 0.1000000000D+01
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Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.232206897508
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0.3640000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 0.000000000000 -2.959828953603
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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 H3 Shell 30 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.959828953603
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.959828953603
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.959828953603
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 0.000000000000 -2.959828953603
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 0.000000000000 -2.959828953603
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 0.000000000000 -2.959828953603
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 0.000000000000 -2.959828953603
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 0.000000000000 -2.959828953603
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0.2470000000D+00 0.1000000000D+01
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There are 61 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 31 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 49 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 27 symmetry adapted basis functions of B1 symmetry.
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There are 27 symmetry adapted basis functions of B2 symmetry.
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115 basis functions, 171 primitive gaussians, 135 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.9439169600 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:16:22 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= 115 RedAO= T EigKep= 1.72D-04 NBF= 49 12 27 27
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 27 27
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Leave Link 302 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -92.9673542965225
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI)
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
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(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
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(PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI)
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(DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI)
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(DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI)
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(PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG)
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(PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
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(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 4.9
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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=28045750.
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IVT= 77556 IEndB= 77556 NGot= 13421772800 MDV= 13410272022
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LenX= 13410272022 LenY= 13410253356
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -92.8321034179234
|
|
DIIS: error= 3.64D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -92.8321034179234 IErMin= 1 ErrMin= 3.64D-02
|
|
ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01
|
|
IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.474 Goal= None Shift= 0.000
|
|
GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.27D-03 MaxDP=5.29D-02 OVMax= 1.13D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -92.8936888981850 Delta-E= -0.061585480262 Rises=F Damp=F
|
|
DIIS: error= 1.62D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -92.8936888981850 IErMin= 2 ErrMin= 1.62D-02
|
|
ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 1.80D-01
|
|
IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
|
|
Coeff-Com: 0.156D+00 0.844D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.131D+00 0.869D+00
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=8.24D-04 MaxDP=2.63D-02 DE=-6.16D-02 OVMax= 6.11D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -92.9038002003887 Delta-E= -0.010111302204 Rises=F Damp=F
|
|
DIIS: error= 9.15D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -92.9038002003887 IErMin= 3 ErrMin= 9.15D-03
|
|
ErrMax= 9.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-03 BMatP= 2.01D-02
|
|
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.15D-02
|
|
Coeff-Com: -0.143D-01 0.356D+00 0.659D+00
|
|
Coeff-En: 0.000D+00 0.193D+00 0.807D+00
|
|
Coeff: -0.130D-01 0.341D+00 0.672D+00
|
|
Gap= 0.525 Goal= None Shift= 0.000
|
|
RMSDP=3.30D-04 MaxDP=7.64D-03 DE=-1.01D-02 OVMax= 2.87D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -92.9091324489881 Delta-E= -0.005332248599 Rises=F Damp=F
|
|
DIIS: error= 1.67D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -92.9091324489881 IErMin= 4 ErrMin= 1.67D-03
|
|
ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 6.85D-03
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02
|
|
Coeff-Com: -0.972D-02 0.486D-01 0.192D+00 0.769D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.956D-02 0.478D-01 0.189D+00 0.773D+00
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=5.96D-05 MaxDP=1.55D-03 DE=-5.33D-03 OVMax= 3.78D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.9092917045523 Delta-E= -0.000159255564 Rises=F Damp=F
|
|
DIIS: error= 1.78D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.9092917045523 IErMin= 5 ErrMin= 1.78D-04
|
|
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.81D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
|
|
Coeff-Com: 0.310D-02-0.277D-01-0.809D-01-0.203D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.310D-02-0.277D-01-0.808D-01-0.202D+00 0.131D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=2.76D-05 MaxDP=9.46D-04 DE=-1.59D-04 OVMax= 1.53D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.9092979709460 Delta-E= -0.000006266394 Rises=F Damp=F
|
|
DIIS: error= 4.38D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.9092979709460 IErMin= 6 ErrMin= 4.38D-05
|
|
ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 2.94D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.259D-03 0.261D-02 0.101D-01 0.175D-01-0.228D+00 0.120D+01
|
|
Coeff: -0.259D-03 0.261D-02 0.101D-01 0.175D-01-0.228D+00 0.120D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=4.92D-06 MaxDP=1.83D-04 DE=-6.27D-06 OVMax= 2.56D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.9092981041322 Delta-E= -0.000000133186 Rises=F Damp=F
|
|
DIIS: error= 6.04D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.9092981041322 IErMin= 7 ErrMin= 6.04D-06
|
|
ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 6.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.166D-04-0.171D-03-0.115D-02-0.227D-02 0.403D-01-0.355D+00
|
|
Coeff-Com: 0.132D+01
|
|
Coeff: 0.166D-04-0.171D-03-0.115D-02-0.227D-02 0.403D-01-0.355D+00
|
|
Coeff: 0.132D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=6.41D-07 MaxDP=2.35D-05 DE=-1.33D-07 OVMax= 3.27D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.9092981077634 Delta-E= -0.000000003631 Rises=F Damp=F
|
|
DIIS: error= 1.49D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.9092981077634 IErMin= 8 ErrMin= 1.49D-06
|
|
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.75D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.416D-05-0.585D-04 0.178D-04-0.399D-03-0.255D-02 0.649D-01
|
|
Coeff-Com: -0.396D+00 0.133D+01
|
|
Coeff: 0.416D-05-0.585D-04 0.178D-04-0.399D-03-0.255D-02 0.649D-01
|
|
Coeff: -0.396D+00 0.133D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=8.86D-08 MaxDP=2.11D-06 DE=-3.63D-09 OVMax= 5.79D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.9092981079141 Delta-E= -0.000000000151 Rises=F Damp=F
|
|
DIIS: error= 2.38D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.9092981079141 IErMin= 9 ErrMin= 2.38D-07
|
|
ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 1.10D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.749D-06 0.130D-04 0.194D-04 0.108D-03-0.280D-03-0.629D-02
|
|
Coeff-Com: 0.572D-01-0.338D+00 0.129D+01
|
|
Coeff: -0.749D-06 0.130D-04 0.194D-04 0.108D-03-0.280D-03-0.629D-02
|
|
Coeff: 0.572D-01-0.338D+00 0.129D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-08 MaxDP=6.04D-07 DE=-1.51D-10 OVMax= 1.25D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.9092981079184 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 2.12D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.9092981079184 IErMin=10 ErrMin= 2.12D-08
|
|
ErrMax= 2.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 1.93D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.164D-06-0.263D-05-0.658D-05-0.249D-04 0.162D-03 0.416D-03
|
|
Coeff-Com: -0.822D-02 0.698D-01-0.353D+00 0.129D+01
|
|
Coeff: 0.164D-06-0.263D-05-0.658D-05-0.249D-04 0.162D-03 0.416D-03
|
|
Coeff: -0.822D-02 0.698D-01-0.353D+00 0.129D+01
|
|
Gap= 0.520 Goal= None Shift= 0.000
|
|
RMSDP=3.49D-09 MaxDP=1.38D-07 DE=-4.28D-12 OVMax= 1.51D-07
|
|
|
|
SCF Done: E(ROHF) = -92.9092981079 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.35D-08 -V/T= 2.0023
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.269640637913D+01 PE=-2.653654698309D+02 EE= 5.581584838379D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 07:16:24 2019, MaxMem= 13421772800 cpu: 27.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.89D-04
|
|
Largest core mixing into a valence orbital is 3.45D-05
|
|
Largest valence mixing into a core orbital is 1.89D-04
|
|
Largest core mixing into a valence orbital is 3.45D-05
|
|
Range of M.O.s used for correlation: 3 115
|
|
NBasis= 115 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 113 NOA= 5 NOB= 5 NVA= 108 NVB= 108
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.44110763D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.44110763D+02
|
|
|
|
Singles contribution to E2= -0.2820679322D-15
|
|
Leave Link 801 at Fri Apr 5 07:16:25 2019, MaxMem= 13421772800 cpu: 11.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421228004
|
|
LASXX= 895869 LTotXX= 895869 LenRXX= 895869
|
|
LTotAB= 928263 MaxLAS= 5186700 LenRXY= 5186700
|
|
NonZer= 5374845 LenScr= 8650752 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 14733321
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421228004
|
|
LASXX= 895869 LTotXX= 895869 LenRXX= 5186700
|
|
LTotAB= 845940 MaxLAS= 5186700 LenRXY= 845940
|
|
NonZer= 5374845 LenScr= 8650752 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 14683392
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1552788824D-01 E2= -0.4274209314D-01
|
|
alpha-beta T2 = 0.9038789518D-01 E2= -0.2644958144D+00
|
|
beta-beta T2 = 0.1552788824D-01 E2= -0.4274209314D-01
|
|
ANorm= 0.1058982376D+01
|
|
E2 = -0.3499800007D+00 EUMP2 = -0.93259278108616D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.92909298108D+02 E(PMP2)= -0.93259278109D+02
|
|
Leave Link 804 at Fri Apr 5 07:16:30 2019, MaxMem= 13421772800 cpu: 130.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27969750.
|
|
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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.90061504D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.6395917D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3402788795
|
|
E3= 0.97154318D-03 EROMP3= -0.93258306565D+02
|
|
E4(SDQ)= -0.53546003D-02 ROMP4(SDQ)= -0.93263661166D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.34000231 E(Corr)= -93.249300415
|
|
NORM(A)= 0.10548780D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.6883257D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3400166270
|
|
DE(Corr)= -0.33915580 E(CORR)= -93.248453903 Delta= 8.47D-04
|
|
NORM(A)= 0.10546118D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.7817766D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3480660315
|
|
DE(Corr)= -0.34257361 E(CORR)= -93.251871720 Delta=-3.42D-03
|
|
NORM(A)= 0.10587771D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4071664D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3530788178
|
|
DE(Corr)= -0.34772409 E(CORR)= -93.257022196 Delta=-5.15D-03
|
|
NORM(A)= 0.10639777D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4108869D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3532871666
|
|
DE(Corr)= -0.35332466 E(CORR)= -93.262622765 Delta=-5.60D-03
|
|
NORM(A)= 0.10642973D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.6168998D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3533276743
|
|
DE(Corr)= -0.35322284 E(CORR)= -93.262520947 Delta= 1.02D-04
|
|
NORM(A)= 0.10644150D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2612033D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3533131427
|
|
DE(Corr)= -0.35331701 E(CORR)= -93.262615113 Delta=-9.42D-05
|
|
NORM(A)= 0.10644153D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.1287155D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3533191288
|
|
DE(Corr)= -0.35332264 E(CORR)= -93.262620751 Delta=-5.64D-06
|
|
NORM(A)= 0.10644131D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.1906374D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3533188644
|
|
DE(Corr)= -0.35331808 E(CORR)= -93.262616192 Delta= 4.56D-06
|
|
NORM(A)= 0.10644128D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2505126D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3533182567
|
|
DE(Corr)= -0.35331848 E(CORR)= -93.262616591 Delta=-3.99D-07
|
|
NORM(A)= 0.10644125D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3208073D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3533186826
|
|
DE(Corr)= -0.35331863 E(CORR)= -93.262616739 Delta=-1.47D-07
|
|
NORM(A)= 0.10644127D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.0128428D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3533186539
|
|
DE(Corr)= -0.35331863 E(CORR)= -93.262616739 Delta=-8.50D-10
|
|
NORM(A)= 0.10644127D+01
|
|
CI/CC converged in 12 iterations to DelEn=-8.50D-10 Conv= 1.00D-07 ErrA1= 4.01D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.00D-02
|
|
Time for triples= 11952.27 seconds.
|
|
T4(CCSD)= -0.19194550D-01
|
|
T5(CCSD)= 0.79346029D-03
|
|
CCSD(T)= -0.93281017829D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 07:25:36 2019, MaxMem= 13421772800 cpu: 12604.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PHI)
|
|
(PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA)
|
|
(DLTA) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
|
(SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -15.59956 -11.29194 -1.23782 -0.81261 -0.58212
|
|
Alpha occ. eigenvalues -- -0.49732 -0.49732
|
|
Alpha virt. eigenvalues -- 0.02309 0.07165 0.07292 0.07292 0.12759
|
|
Alpha virt. eigenvalues -- 0.13649 0.13649 0.14595 0.19764 0.19764
|
|
Alpha virt. eigenvalues -- 0.22448 0.26667 0.29390 0.29390 0.30381
|
|
Alpha virt. eigenvalues -- 0.30381 0.37481 0.40658 0.43841 0.43841
|
|
Alpha virt. eigenvalues -- 0.55016 0.55016 0.56401 0.58014 0.58014
|
|
Alpha virt. eigenvalues -- 0.60340 0.65498 0.65498 0.78028 0.85197
|
|
Alpha virt. eigenvalues -- 0.87504 0.87504 0.87883 0.87883 0.96326
|
|
Alpha virt. eigenvalues -- 1.07202 1.07906 1.07906 1.08625 1.08625
|
|
Alpha virt. eigenvalues -- 1.12172 1.12172 1.23952 1.23952 1.24922
|
|
Alpha virt. eigenvalues -- 1.34171 1.34171 1.41353 1.59335 1.59335
|
|
Alpha virt. eigenvalues -- 1.63413 1.63413 1.65503 1.65503 1.76627
|
|
Alpha virt. eigenvalues -- 1.76627 1.88073 1.92701 2.07259 2.07420
|
|
Alpha virt. eigenvalues -- 2.07420 2.26725 2.26725 2.39884 2.39884
|
|
Alpha virt. eigenvalues -- 2.44141 2.59901 2.95442 2.95442 3.00128
|
|
Alpha virt. eigenvalues -- 3.31236 3.31236 3.39014 3.39014 3.43966
|
|
Alpha virt. eigenvalues -- 3.43966 3.45554 3.45554 3.72709 3.81108
|
|
Alpha virt. eigenvalues -- 3.81108 3.88253 4.22230 4.22230 4.37765
|
|
Alpha virt. eigenvalues -- 4.37765 4.52442 4.59996 4.74599 4.74599
|
|
Alpha virt. eigenvalues -- 4.96993 4.96993 5.23498 5.23498 5.33985
|
|
Alpha virt. eigenvalues -- 5.36960 5.36960 5.51431 5.51431 5.75061
|
|
Alpha virt. eigenvalues -- 5.75560 5.75560 6.38699 6.86129 6.86129
|
|
Alpha virt. eigenvalues -- 7.00598 14.24459 18.30310
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.59956 -11.29194 -1.23782 -0.81261 -0.58212
|
|
1 1 C 1S 0.00016 0.97841 -0.13879 -0.11613 0.05760
|
|
2 2S 0.00061 -0.00707 0.32636 0.30142 -0.15621
|
|
3 3S 0.00069 0.04306 0.07060 0.06461 -0.03963
|
|
4 4S -0.00377 0.00594 0.25575 0.37802 -0.05628
|
|
5 5S -0.00183 0.00380 0.03912 0.04140 -0.03805
|
|
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 0.00064 -0.00110 0.12533 -0.18509 -0.15264
|
|
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 -0.00300 0.00708 0.04443 -0.20260 -0.15778
|
|
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 -0.00781 0.00385 -0.06471 -0.12712 -0.07509
|
|
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 -0.00021 0.00004 0.00112 0.00007 -0.00345
|
|
18 10D 0 -0.00017 0.00163 0.02569 0.01171 -0.01135
|
|
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 -0.00039 -0.00199 0.02862 0.04177 0.00606
|
|
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 -0.00148 0.00019 -0.00554 0.02309 -0.00450
|
|
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 -0.00104 0.00057 0.00344 -0.00326 -0.00821
|
|
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 -0.00006 0.00106 -0.01775 -0.01199 0.00685
|
|
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 N 1S 0.97794 -0.00099 -0.17069 0.06687 -0.09936
|
|
48 2S -0.00825 -0.00033 0.41065 -0.17096 0.27134
|
|
49 3S 0.04228 0.00019 0.10501 -0.04509 0.07445
|
|
50 4S 0.01335 -0.00688 0.15237 -0.17193 0.39315
|
|
51 5S 0.00283 -0.00513 -0.03942 -0.02226 0.09617
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00219 -0.00042 -0.10897 -0.00519 0.28355
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00036 0.00145 -0.13154 0.00142 0.33775
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00238 0.00387 0.01568 0.02062 0.16319
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00031 0.00130 0.01282 -0.00202 -0.00131
|
|
64 10D 0 0.00078 0.00007 0.01494 -0.00338 -0.01455
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00001 -0.00163 0.02217 -0.00857 -0.01496
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00030 -0.00108 -0.01420 -0.00597 -0.00039
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00021 -0.00018 -0.00426 0.00222 0.00209
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00038 0.00094 -0.00295 0.00098 0.00177
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.00040 0.00071 0.02129 0.17862 0.04854
|
|
94 2S -0.00197 0.00697 -0.08148 0.19083 0.08762
|
|
95 3S -0.00483 -0.00022 -0.13407 -0.10449 0.00431
|
|
96 4S 0.00007 -0.00047 -0.00620 -0.00644 0.00365
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ -0.00039 0.00002 0.00053 0.01814 0.00392
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ -0.00086 0.00181 -0.04306 0.01445 0.01023
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ -0.00198 -0.00006 -0.04905 -0.02889 -0.00932
|
|
106 8D 0 -0.00016 -0.00040 -0.00481 0.00520 0.00296
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.00011 0.00002 -0.01333 0.00313 0.00441
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.49732 -0.49732 0.02309 0.07165 0.07292
|
|
1 1 C 1S 0.00000 0.00000 -0.01802 0.00663 0.00000
|
|
2 2S 0.00000 0.00000 0.04798 -0.05407 0.00000
|
|
3 3S 0.00000 0.00000 -0.00499 -0.00632 0.00000
|
|
4 4S 0.00000 0.00000 2.54642 -1.69646 0.00000
|
|
5 5S 0.00000 0.00000 4.75281 -5.52158 0.00000
|
|
6 6PX 0.21427 0.00000 0.00000 0.00000 0.01091
|
|
7 6PY 0.00000 0.21427 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.02732 0.02143 0.00000
|
|
9 7PX 0.28670 0.00000 0.00000 0.00000 0.01194
|
|
10 7PY 0.00000 0.28670 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.13375 -0.28114 0.00000
|
|
12 8PX 0.14193 0.00000 0.00000 0.00000 -0.05216
|
|
13 8PY 0.00000 0.14193 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.99799 -2.20487 0.00000
|
|
15 9PX 0.00058 0.00000 0.00000 0.00000 1.80425
|
|
16 9PY 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.47685 -2.51241 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00112 0.00574 0.00000
|
|
19 10D+1 0.02096 0.00000 0.00000 0.00000 -0.00840
|
|
20 10D-1 0.00000 0.02096 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 0.16036 -0.09847 0.00000
|
|
24 11D+1 0.01917 0.00000 0.00000 0.00000 -0.05736
|
|
25 11D-1 0.00000 0.01917 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 0.34649 -0.53903 0.00000
|
|
29 12D+1 -0.02497 0.00000 0.00000 0.00000 -0.05486
|
|
30 12D-1 0.00000 -0.02497 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 -0.00243 -0.01500 0.00000
|
|
34 13F+1 0.01233 0.00000 0.00000 0.00000 -0.01013
|
|
35 13F-1 0.00000 0.01233 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 -0.05748 -0.03094 0.00000
|
|
41 14F+1 0.00201 0.00000 0.00000 0.00000 -0.04896
|
|
42 14F-1 0.00000 0.00201 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 N 1S 0.00000 0.00000 -0.00241 -0.02594 0.00000
|
|
48 2S 0.00000 0.00000 0.01189 0.07951 0.00000
|
|
49 3S 0.00000 0.00000 0.00257 0.02013 0.00000
|
|
50 4S 0.00000 0.00000 -0.23008 2.25697 0.00000
|
|
51 5S 0.00000 0.00000 -1.56545 7.06465 0.00000
|
|
52 6PX 0.23566 0.00000 0.00000 0.00000 -0.07836
|
|
53 6PY 0.00000 0.23566 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00989 0.00994 0.00000
|
|
55 7PX 0.30614 0.00000 0.00000 0.00000 -0.07972
|
|
56 7PY 0.00000 0.30614 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.03289 -0.08613 0.00000
|
|
58 8PX 0.22924 0.00000 0.00000 0.00000 0.03494
|
|
59 8PY 0.00000 0.22924 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.16301 -0.86603 0.00000
|
|
61 9PX 0.02804 0.00000 0.00000 0.00000 -0.97455
|
|
62 9PY 0.00000 0.02804 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.50014 -0.93140 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00094 0.00122 0.00000
|
|
65 10D+1 -0.01674 0.00000 0.00000 0.00000 0.00342
|
|
66 10D-1 0.00000 -0.01674 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00580 0.06841 0.00000
|
|
70 11D+1 -0.03263 0.00000 0.00000 0.00000 -0.03580
|
|
71 11D-1 0.00000 -0.03263 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.06112 0.03363 0.00000
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104 7PY 0.00000 -0.02046 0.00000 0.00000 0.00000
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105 7PZ 0.00000 0.00000 -0.64195 -0.63770 0.00000
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11 12 13 14 15
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V V V V V
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Eigenvalues -- 0.07292 0.12759 0.13649 0.13649 0.14595
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1 1 C 1S 0.00000 0.03720 0.00000 0.00000 -0.01807
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5 5S 0.00000 12.41148 0.00000 0.00000 -2.85339
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10 7PY 0.01194 0.00000 -0.30312 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 N 1S 0.00000 0.00428 0.00000 0.00000 0.00024
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48 2S 0.00000 -0.00446 0.00000 0.00000 -0.03420
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49 3S 0.00000 -0.00428 0.00000 0.00000 -0.01836
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50 4S 0.00000 -1.02067 0.00000 0.00000 -0.18291
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51 5S 0.00000 -4.81051 0.00000 0.00000 3.31396
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52 6PX 0.00000 0.00000 0.00000 0.06837 0.00000
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53 6PY -0.07836 0.00000 0.06837 0.00000 0.00000
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56 7PY -0.07972 0.00000 0.11430 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 1.17558 0.00000
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59 8PY 0.03494 0.00000 1.17558 0.00000 0.00000
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60 8PZ 0.00000 0.43481 0.00000 0.00000 -0.80837
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62 9PY -0.97455 0.00000 2.07873 0.00000 0.00000
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96 4S 0.00000 -4.62035 0.00000 0.00000 1.04731
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98 5PY -0.00065 0.00000 -0.00393 0.00000 0.00000
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99 5PZ 0.00000 -0.00615 0.00000 0.00000 -0.00857
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100 6PX 0.00000 0.00000 0.00000 -0.06017 0.00000
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101 6PY 0.06619 0.00000 -0.06017 0.00000 0.00000
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102 6PZ 0.00000 -0.48239 0.00000 0.00000 -0.27035
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103 7PX 0.00000 0.00000 0.00000 -1.36402 0.00000
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104 7PY -0.14227 0.00000 -1.36402 0.00000 0.00000
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105 7PZ 0.00000 -1.89508 0.00000 0.00000 0.62842
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106 8D 0 0.00000 -0.02061 0.00000 0.00000 -0.02341
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107 8D+1 0.00000 0.00000 0.00000 0.00261 0.00000
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108 8D-1 0.00515 0.00000 0.00261 0.00000 0.00000
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110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 9D 0 0.00000 -0.01659 0.00000 0.00000 -0.01224
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112 9D+1 0.00000 0.00000 0.00000 -0.13105 0.00000
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113 9D-1 -0.01478 0.00000 -0.13105 0.00000 0.00000
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115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
|
|
V V V V V
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Eigenvalues -- 0.19764 0.19764 0.22448 0.26667 0.29390
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1 1 C 1S 0.00000 0.00000 -0.03943 0.01394 0.00000
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2 2S 0.00000 0.00000 0.08886 -0.07448 0.00000
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3 3S 0.00000 0.00000 0.06448 -0.02796 0.00000
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4 4S 0.00000 0.00000 -4.10022 1.71309 0.00000
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5 5S 0.00000 0.00000 -2.87114 -11.49200 0.00000
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6 6PX 0.00000 0.13584 0.00000 0.00000 0.00000
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7 6PY 0.13584 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.05412 0.05333 0.00000
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9 7PX 0.00000 0.03720 0.00000 0.00000 0.00000
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10 7PY 0.03720 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.04792 -1.21350 0.00000
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12 8PX 0.00000 -0.65583 0.00000 0.00000 0.00000
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13 8PY -0.65583 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 -2.54687 -7.32904 0.00000
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16 9PY -2.00561 0.00000 0.00000 0.00000 0.00000
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20 10D-1 -0.02139 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03326
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23 11D 0 0.00000 0.00000 -0.44423 -0.04114 0.00000
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25 11D-1 -0.20179 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.07548
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44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.01102
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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 N 1S 0.00000 0.00000 0.05288 0.03348 0.00000
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48 2S 0.00000 0.00000 -0.13250 -0.06401 0.00000
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49 3S 0.00000 0.00000 -0.03795 -0.03236 0.00000
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50 4S 0.00000 0.00000 2.89914 5.68956 0.00000
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51 5S 0.00000 0.00000 6.68813 13.52040 0.00000
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52 6PX 0.00000 -0.17581 0.00000 0.00000 0.00000
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53 6PY -0.17581 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.03291 -0.02425 0.00000
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55 7PX 0.00000 -0.24431 0.00000 0.00000 0.00000
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56 7PY -0.24431 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 -0.04911 -0.37744 0.00000
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58 8PX 0.00000 0.55315 0.00000 0.00000 0.00000
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59 8PY 0.55315 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 -0.91220 -2.02273 0.00000
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61 9PX 0.00000 2.69280 0.00000 0.00000 0.00000
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62 9PY 2.69280 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.97657 -3.47422 0.00000
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64 10D 0 0.00000 0.00000 -0.00319 0.00546 0.00000
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65 10D+1 0.00000 -0.00116 0.00000 0.00000 0.00000
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66 10D-1 -0.00116 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.02925 0.20769 0.00000
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94 2S 0.00000 0.00000 0.54099 -1.20781 0.00000
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95 3S 0.00000 0.00000 -0.41030 -7.41929 0.00000
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96 4S 0.00000 0.00000 -1.27402 1.21905 0.00000
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100 6PX 0.00000 -0.02498 0.00000 0.00000 0.00000
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101 6PY -0.02498 0.00000 0.00000 0.00000 0.00000
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102 6PZ 0.00000 0.00000 0.26213 -0.55478 0.00000
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103 7PX 0.00000 -0.17762 0.00000 0.00000 0.00000
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104 7PY -0.17762 0.00000 0.00000 0.00000 0.00000
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105 7PZ 0.00000 0.00000 0.69975 -5.19454 0.00000
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108 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000
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113 9D-1 -0.01155 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
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V V V V V
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Eigenvalues -- 0.29390 0.30381 0.30381 0.37481 0.40658
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1 1 C 1S 0.00000 0.00000 0.00000 0.07458 -0.00034
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105 7PZ 0.00000 0.00000 0.00000 6.33362 -3.98369
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26 27 28 29 30
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V V V V V
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Eigenvalues -- 0.43841 0.43841 0.55016 0.55016 0.56401
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08031
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2 2S 0.00000 0.00000 0.00000 0.00000 0.06313
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10 7PY -0.35517 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 6.90992
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.03529
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50 4S 0.00000 0.00000 0.00000 0.00000 -4.61219
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51 5S 0.00000 0.00000 0.00000 0.00000 -0.05850
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56 7PY 0.25898 0.00000 0.00000 0.00000 0.00000
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59 8PY 4.21547 0.00000 0.00000 0.00000 0.00000
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62 9PY 2.35190 0.00000 0.00000 0.00000 0.00000
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96 4S 0.00000 0.00000 0.00000 0.00000 1.45338
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98 5PY -0.00960 0.00000 0.00000 0.00000 0.00000
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101 6PY 0.31261 0.00000 0.00000 0.00000 0.00000
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102 6PZ 0.00000 0.00000 0.00000 0.00000 -0.76752
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104 7PY -1.52951 0.00000 0.00000 0.00000 0.00000
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105 7PZ 0.00000 0.00000 0.00000 0.00000 1.55191
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115 9D-2 0.00000 0.00000 -0.35613 0.00000 0.00000
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31 32 33 34 35
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V V V V V
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Eigenvalues -- 0.58014 0.58014 0.60340 0.65498 0.65498
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1 1 C 1S 0.00000 0.00000 -0.00979 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.05502 0.00000 0.00000
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10 7PY -0.11798 0.00000 0.00000 0.55783 0.00000
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11 7PZ 0.00000 0.00000 -1.29356 0.00000 0.00000
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12 8PX 0.00000 4.93317 0.00000 0.00000 1.57312
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13 8PY 4.93317 0.00000 0.00000 1.57312 0.00000
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50 4S 0.00000 0.00000 13.70705 0.00000 0.00000
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Eigenvalues -- 0.78028 0.85197 0.87504 0.87504 0.87883
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41 42 43 44 45
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V V V V V
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Eigenvalues -- 0.87883 0.96326 1.07202 1.07906 1.07906
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100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6PZ 0.00000 -2.82272 2.78369 0.00000 0.00000
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103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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105 7PZ 0.00000 -1.37074 -1.43187 0.00000 0.00000
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106 8D 0 0.00000 -0.13990 0.17579 0.00000 0.00000
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107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 8D+2 -0.05601 0.00000 0.00000 0.00000 0.00000
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110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 9D 0 0.00000 -2.41155 0.35037 0.00000 0.00000
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112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 9D+2 1.30382 0.00000 0.00000 0.00000 0.00000
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115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.08625 1.08625 1.12172 1.12172 1.23952
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 -0.07166 0.00000 0.00000 0.00000
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7 6PY -0.07166 0.00000 0.00000 0.00000 0.09876
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 -1.45158 0.00000 0.00000 0.00000
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10 7PY -1.45158 0.00000 0.00000 0.00000 1.26095
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 -4.44079 0.00000 0.00000 0.00000
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13 8PY -4.44079 0.00000 0.00000 0.00000 4.40313
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 -0.30929 0.00000 0.00000 0.00000
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16 9PY -0.30929 0.00000 0.00000 0.00000 0.41497
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00383 0.00000 0.00000 0.00000
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20 10D-1 0.00383 0.00000 0.00000 0.00000 0.04862
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21 10D+2 0.00000 0.00000 -0.02679 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 -0.02679 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -1.54889 0.00000 0.00000 0.00000
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25 11D-1 -1.54889 0.00000 0.00000 0.00000 0.46955
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26 11D+2 0.00000 0.00000 1.25707 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 1.25707 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 -4.07323 0.00000 0.00000 0.00000 -1.27127
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31 12D+2 0.00000 0.00000 0.22676 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.22676 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 -0.09391 0.00000 0.00000 0.00000 0.05987
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36 13F+2 0.00000 0.00000 -0.02840 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.02840 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -1.07381 0.00000 0.00000 0.00000 -0.05628
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43 14F+2 0.00000 0.00000 0.24001 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.24001 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 N 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 -0.24358 0.00000 0.00000 0.00000
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53 6PY -0.24358 0.00000 0.00000 0.00000 -0.07882
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 -0.29169 0.00000 0.00000 0.00000
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56 7PY -0.29169 0.00000 0.00000 0.00000 -0.20779
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 7.66968 0.00000 0.00000 0.00000
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59 8PY 7.66968 0.00000 0.00000 0.00000 -1.34138
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 1.58626 0.00000 0.00000 0.00000
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62 9PY 1.58626 0.00000 0.00000 0.00000 -0.50017
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.05578 0.00000 0.00000 0.00000
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66 10D-1 0.05578 0.00000 0.00000 0.00000 -0.02020
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67 10D+2 0.00000 0.00000 0.01035 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.01035 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 -0.73761 0.00000 0.00000 0.00000
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71 11D-1 -0.73761 0.00000 0.00000 0.00000 -0.06568
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72 11D+2 0.00000 0.00000 0.11350 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.11350 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 12D+1 0.00000 -2.43961 0.00000 0.00000 0.00000
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76 12D-1 -2.43961 0.00000 0.00000 0.00000 1.43450
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78 12D-2 0.00000 0.00000 0.00000 -0.78545 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.02550 0.00000 0.00000 0.00000
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81 13F-1 0.02550 0.00000 0.00000 0.00000 0.00284
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82 13F+2 0.00000 0.00000 -0.00425 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 -0.00425 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.33402 0.00000 0.00000 0.00000
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88 14F-1 0.33402 0.00000 0.00000 0.00000 -0.20638
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89 14F+2 0.00000 0.00000 0.02948 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.02948 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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97 5PX 0.00000 -0.00080 0.00000 0.00000 0.00000
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98 5PY -0.00080 0.00000 0.00000 0.00000 0.03664
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6PX 0.00000 0.26944 0.00000 0.00000 0.00000
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101 6PY 0.26944 0.00000 0.00000 0.00000 -0.76589
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|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 7PX 0.00000 -2.35972 0.00000 0.00000 0.00000
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104 7PY -2.35972 0.00000 0.00000 0.00000 -3.09340
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105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 8D+1 0.00000 0.03748 0.00000 0.00000 0.00000
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108 8D-1 0.03748 0.00000 0.00000 0.00000 0.02300
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109 8D+2 0.00000 0.00000 0.03213 0.00000 0.00000
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110 8D-2 0.00000 0.00000 0.00000 0.03213 0.00000
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|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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112 9D+1 0.00000 -0.36335 0.00000 0.00000 0.00000
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|
113 9D-1 -0.36335 0.00000 0.00000 0.00000 -1.67997
|
|
114 9D+2 0.00000 0.00000 -0.77875 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 -0.77875 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.23952 1.24922 1.34171 1.34171 1.41353
|
|
1 1 C 1S 0.00000 0.02738 0.00000 0.00000 -0.01371
|
|
2 2S 0.00000 -0.55116 0.00000 0.00000 0.03848
|
|
3 3S 0.00000 -0.54992 0.00000 0.00000 0.10454
|
|
4 4S 0.00000 17.04940 0.00000 0.00000 -5.05549
|
|
5 5S 0.00000 2.16463 0.00000 0.00000 -6.24169
|
|
6 6PX 0.09876 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.36627 0.00000 0.00000 0.06406
|
|
9 7PX 1.26095 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.41039 0.00000 0.00000 -3.09473
|
|
12 8PX 4.40313 0.00000 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 -10.25955 0.00000 0.00000 -18.92917
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|
15 9PX 0.41497 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.28878 0.00000 0.00000 -0.56056
|
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18 10D 0 0.00000 0.09129 0.00000 0.00000 -0.06223
|
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19 10D+1 0.04862 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00972 0.00000
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22 10D-2 0.00000 0.00000 0.00972 0.00000 0.00000
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23 11D 0 0.00000 2.45468 0.00000 0.00000 -1.39256
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24 11D+1 0.46955 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 -0.24269 0.00000
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27 11D-2 0.00000 0.00000 -0.24269 0.00000 0.00000
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28 12D 0 0.00000 1.72069 0.00000 0.00000 -4.11990
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29 12D+1 -1.27127 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.38203 0.00000
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32 12D-2 0.00000 0.00000 0.38203 0.00000 0.00000
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33 13F 0 0.00000 0.06583 0.00000 0.00000 -0.13677
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34 13F+1 0.05987 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 0.00000 0.00000 0.00000 -0.10008 0.00000
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37 13F-2 0.00000 0.00000 -0.10008 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
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40 14F 0 0.00000 -1.21532 0.00000 0.00000 -1.77661
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41 14F+1 -0.05628 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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43 14F+2 0.00000 0.00000 0.00000 2.02762 0.00000
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44 14F-2 0.00000 0.00000 2.02762 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 N 1S 0.00000 -0.06351 0.00000 0.00000 0.12920
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|
48 2S 0.00000 0.07845 0.00000 0.00000 -0.35559
|
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49 3S 0.00000 0.08074 0.00000 0.00000 -0.07678
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50 4S 0.00000 -1.32550 0.00000 0.00000 23.06400
|
|
51 5S 0.00000 0.56134 0.00000 0.00000 9.12909
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52 6PX -0.07882 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00000 -0.22179 0.00000 0.00000 0.05760
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55 7PX -0.20779 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.33732 0.00000 0.00000 -1.49431
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58 8PX -1.34138 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00000 1.90843 0.00000 0.00000 -3.84593
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61 9PX -0.50017 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00000 -0.53752 0.00000 0.00000 -1.22050
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64 10D 0 0.00000 -0.04409 0.00000 0.00000 0.01568
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65 10D+1 -0.02020 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.04152 0.00000
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68 10D-2 0.00000 0.00000 0.04152 0.00000 0.00000
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69 11D 0 0.00000 -0.68772 0.00000 0.00000 0.34385
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70 11D+1 -0.06568 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.03682 0.00000
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73 11D-2 0.00000 0.00000 0.03682 0.00000 0.00000
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74 12D 0 0.00000 -0.22846 0.00000 0.00000 -0.33087
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75 12D+1 1.43450 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 -1.16269 0.00000
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78 12D-2 0.00000 0.00000 -1.16269 0.00000 0.00000
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79 13F 0 0.00000 0.05242 0.00000 0.00000 -0.01459
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80 13F+1 0.00284 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 -0.05629 0.00000
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83 13F-2 0.00000 0.00000 -0.05629 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 -0.22307 0.00000 0.00000 -0.20998
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87 14F+1 -0.20638 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.56592 0.00000
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90 14F-2 0.00000 0.00000 0.56592 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 3 H 1S 0.00000 -0.01339 0.00000 0.00000 0.01965
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94 2S 0.00000 -7.15879 0.00000 0.00000 -2.73229
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95 3S 0.00000 -14.10032 0.00000 0.00000 -13.00452
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96 4S 0.00000 -0.40764 0.00000 0.00000 0.31741
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97 5PX 0.03664 0.00000 0.00000 0.00000 0.00000
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98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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99 5PZ 0.00000 -0.02736 0.00000 0.00000 -0.05456
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100 6PX -0.76589 0.00000 0.00000 0.00000 0.00000
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101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6PZ 0.00000 -0.84162 0.00000 0.00000 -0.72302
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103 7PX -3.09340 0.00000 0.00000 0.00000 0.00000
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104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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105 7PZ 0.00000 -1.92560 0.00000 0.00000 -5.85479
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106 8D 0 0.00000 -0.06319 0.00000 0.00000 -0.04442
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107 8D+1 0.02300 0.00000 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 8D+2 0.00000 0.00000 0.00000 -0.00474 0.00000
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110 8D-2 0.00000 0.00000 -0.00474 0.00000 0.00000
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111 9D 0 0.00000 1.34626 0.00000 0.00000 -0.81042
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112 9D+1 -1.67997 0.00000 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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114 9D+2 0.00000 0.00000 0.00000 1.23243 0.00000
|
|
115 9D-2 0.00000 0.00000 1.23243 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.59335 1.59335 1.63413 1.63413 1.65503
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX -0.01774 0.00000 -0.36650 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01774 0.00000 -0.36650 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.66254 0.00000 -0.71517 0.00000 0.00000
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10 7PY 0.00000 -0.66254 0.00000 -0.71517 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PX -2.15055 0.00000 -1.94346 0.00000 0.00000
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13 8PY 0.00000 -2.15055 0.00000 -1.94346 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX -0.08317 0.00000 0.33202 0.00000 0.00000
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16 9PY 0.00000 -0.08317 0.00000 0.33202 0.00000
|
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 -0.01571 0.00000 0.00992 0.00000 0.00000
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20 10D-1 0.00000 -0.01571 0.00000 0.00992 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 -1.78194 0.00000 1.34458 0.00000 0.00000
|
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25 11D-1 0.00000 -1.78194 0.00000 1.34458 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 -0.38472 0.00000 0.77864 0.00000 0.00000
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30 12D-1 0.00000 -0.38472 0.00000 0.77864 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6PX -0.07129 0.00000 3.39172 0.00000 0.00000
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101 6PY 0.00000 -0.07129 0.00000 3.39172 0.00000
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104 7PY 0.00000 -0.14165 0.00000 1.40489 0.00000
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61 62 63 64 65
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V V V V V
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Eigenvalues -- 1.65503 1.76627 1.76627 1.88073 1.92701
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1 1 C 1S 0.00000 0.00000 0.00000 -0.04677 -0.14084
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4 4S 0.00000 0.00000 0.00000 34.32172 21.69433
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46 14F-3 -0.58141 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.37880 -0.08877
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49 3S 0.00000 0.00000 0.00000 0.20830 -0.06570
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50 4S 0.00000 0.00000 0.00000 -3.65141 -8.05701
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57 7PZ 0.00000 0.00000 0.00000 0.94521 0.71930
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6PZ 0.00000 0.00000 0.00000 -1.34084 -3.49478
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104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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105 7PZ 0.00000 0.00000 0.00000 -5.21675 -2.55303
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115 9D-2 0.00000 0.00000 -0.73411 0.00000 0.00000
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66 67 68 69 70
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V V V V V
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Eigenvalues -- 2.07259 2.07420 2.07420 2.26725 2.26725
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1 1 C 1S 0.06037 0.00000 0.00000 0.00000 0.00000
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2 2S -0.69463 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.26227 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 -1.88370 0.00000 0.00000
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11 7PZ 8.83745 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 -1.74195 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 -1.74195 0.00000 0.00000
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14 8PZ -0.20177 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 -0.05971 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 N 1S 0.02364 0.00000 0.00000 0.00000 0.00000
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49 3S 0.19126 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 -0.08810 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.14140 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 1.37627 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 1.37627 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 1.77706
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90 14F-2 0.00000 0.00000 0.00000 1.77706 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 3 H 1S 0.31930 0.00000 0.00000 0.00000 0.00000
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94 2S 6.10794 0.00000 0.00000 0.00000 0.00000
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95 3S 3.94024 0.00000 0.00000 0.00000 0.00000
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96 4S 0.58139 0.00000 0.00000 0.00000 0.00000
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97 5PX 0.00000 -0.03653 0.00000 0.00000 0.00000
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98 5PY 0.00000 0.00000 -0.03653 0.00000 0.00000
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99 5PZ -0.07650 0.00000 0.00000 0.00000 0.00000
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100 6PX 0.00000 1.28908 0.00000 0.00000 0.00000
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101 6PY 0.00000 0.00000 1.28908 0.00000 0.00000
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102 6PZ 5.90420 0.00000 0.00000 0.00000 0.00000
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103 7PX 0.00000 1.98335 0.00000 0.00000 0.00000
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104 7PY 0.00000 0.00000 1.98335 0.00000 0.00000
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105 7PZ 2.04858 0.00000 0.00000 0.00000 0.00000
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106 8D 0 0.15922 0.00000 0.00000 0.00000 0.00000
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107 8D+1 0.00000 -0.00415 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 -0.00415 0.00000 0.00000
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109 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01796
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110 8D-2 0.00000 0.00000 0.00000 -0.01796 0.00000
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111 9D 0 1.88590 0.00000 0.00000 0.00000 0.00000
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112 9D+1 0.00000 1.35209 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.00000 1.35209 0.00000 0.00000
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114 9D+2 0.00000 0.00000 0.00000 0.00000 0.86889
|
|
115 9D-2 0.00000 0.00000 0.00000 0.86889 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.39884 2.39884 2.44141 2.59901 2.95442
|
|
1 1 C 1S 0.00000 0.00000 -0.03347 0.08857 0.00000
|
|
2 2S 0.00000 0.00000 -1.46052 -0.55923 0.00000
|
|
3 3S 0.00000 0.00000 -1.32375 -0.59202 0.00000
|
|
4 4S 0.00000 0.00000 -11.70442 -0.43031 0.00000
|
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5 5S 0.00000 0.00000 -4.15996 -1.17506 0.00000
|
|
6 6PX -0.18645 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.18645 0.00000 0.00000 1.20585
|
|
8 6PZ 0.00000 0.00000 0.53564 -0.51075 0.00000
|
|
9 7PX -2.43627 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -2.43627 0.00000 0.00000 -3.31281
|
|
11 7PZ 0.00000 0.00000 -13.10915 5.27269 0.00000
|
|
12 8PX -2.14557 0.00000 0.00000 0.00000 0.00000
|
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13 8PY 0.00000 -2.14557 0.00000 0.00000 -3.22684
|
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14 8PZ 0.00000 0.00000 -3.41259 -4.92796 0.00000
|
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15 9PX 0.03225 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.03225 0.00000 0.00000 -0.36925
|
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17 9PZ 0.00000 0.00000 -0.31513 -0.03031 0.00000
|
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18 10D 0 0.00000 0.00000 0.16893 0.27072 0.00000
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19 10D+1 0.14624 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.14624 0.00000 0.00000 -0.04949
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 1.59167 -3.24860 0.00000
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24 11D+1 -4.98382 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 -4.98382 0.00000 0.00000 -0.81232
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 1.25906 -1.32694 0.00000
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29 12D+1 -1.83115 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 -1.83115 0.00000 0.00000 -1.84367
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.94373 0.61184 0.00000
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34 13F+1 -0.34131 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 -0.34131 0.00000 0.00000 0.27669
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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40 14F 0 0.00000 0.00000 0.85797 -2.23283 0.00000
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41 14F+1 0.69911 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.69911 0.00000 0.00000 -1.48727
|
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43 14F+2 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
|
|
47 2 N 1S 0.00000 0.00000 0.02702 -0.03300 0.00000
|
|
48 2S 0.00000 0.00000 -0.26932 1.51485 0.00000
|
|
49 3S 0.00000 0.00000 -0.39835 1.03489 0.00000
|
|
50 4S 0.00000 0.00000 14.92462 1.22699 0.00000
|
|
51 5S 0.00000 0.00000 8.32716 0.64416 0.00000
|
|
52 6PX 0.12908 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.12908 0.00000 0.00000 0.28514
|
|
54 6PZ 0.00000 0.00000 -0.19091 -0.25747 0.00000
|
|
55 7PX 0.58490 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.58490 0.00000 0.00000 0.18423
|
|
57 7PZ 0.00000 0.00000 -2.62868 0.72129 0.00000
|
|
58 8PX 6.03620 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 6.03620 0.00000 0.00000 4.65073
|
|
60 8PZ 0.00000 0.00000 -11.75897 3.11313 0.00000
|
|
61 9PX 0.58413 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.58413 0.00000 0.00000 0.90448
|
|
63 9PZ 0.00000 0.00000 -2.14240 0.12336 0.00000
|
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64 10D 0 0.00000 0.00000 0.10612 -0.11850 0.00000
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65 10D+1 0.01139 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.01139 0.00000 0.00000 -0.00550
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 2.78504 -0.21427 0.00000
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70 11D+1 -2.77138 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 -2.77138 0.00000 0.00000 -0.92992
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 2.72887 -1.07802 0.00000
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75 12D+1 -2.34950 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 -2.34950 0.00000 0.00000 -1.42232
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 -0.16727 0.21988 0.00000
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80 13F+1 0.04902 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.04902 0.00000 0.00000 0.03592
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 -0.75884 -0.80730 0.00000
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87 14F+1 1.66846 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 1.66846 0.00000 0.00000 0.35695
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 3 H 1S 0.00000 0.00000 0.70536 0.08527 0.00000
|
|
94 2S 0.00000 0.00000 -10.88821 4.79454 0.00000
|
|
95 3S 0.00000 0.00000 -0.21263 -2.02556 0.00000
|
|
96 4S 0.00000 0.00000 0.19991 0.18192 0.00000
|
|
97 5PX 0.00677 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00677 0.00000 0.00000 0.12953
|
|
99 5PZ 0.00000 0.00000 -0.33773 0.16571 0.00000
|
|
100 6PX -2.71423 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 -2.71423 0.00000 0.00000 1.23255
|
|
102 6PZ 0.00000 0.00000 -5.89226 3.51149 0.00000
|
|
103 7PX -1.68900 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 -1.68900 0.00000 0.00000 -0.33608
|
|
105 7PZ 0.00000 0.00000 0.37532 -0.96689 0.00000
|
|
106 8D 0 0.00000 0.00000 -0.53676 0.22536 0.00000
|
|
107 8D+1 0.02644 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.02644 0.00000 0.00000 -0.01420
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 -0.75396 0.08030 0.00000
|
|
112 9D+1 -1.07758 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 -1.07758 0.00000 0.00000 0.42127
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.95442 3.00128 3.31236 3.31236 3.39014
|
|
1 1 C 1S 0.00000 0.04203 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.98741 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.97727 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -6.26628 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.65626 0.00000 0.00000 0.00000
|
|
6 6PX 1.20585 0.00000 0.00000 -0.42786 0.00000
|
|
7 6PY 0.00000 0.00000 -0.42786 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.40908 0.00000 0.00000 0.00000
|
|
9 7PX -3.31281 0.00000 0.00000 0.92359 0.00000
|
|
10 7PY 0.00000 0.00000 0.92359 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.70792 0.00000 0.00000 0.00000
|
|
12 8PX -3.22684 0.00000 0.00000 1.67278 0.00000
|
|
13 8PY 0.00000 0.00000 1.67278 0.00000 0.00000
|
|
14 8PZ 0.00000 6.08320 0.00000 0.00000 0.00000
|
|
15 9PX -0.36925 0.00000 0.00000 -0.04432 0.00000
|
|
16 9PY 0.00000 0.00000 -0.04432 0.00000 0.00000
|
|
17 9PZ 0.00000 0.64430 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.11986 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.04949 0.00000 0.00000 -0.70593 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.70593 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 1.09590
|
|
23 11D 0 0.00000 -1.83509 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.81232 0.00000 0.00000 0.60126 0.00000
|
|
25 11D-1 0.00000 0.00000 0.60126 0.00000 0.00000
|
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.80872
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28 12D 0 0.00000 -0.45827 0.00000 0.00000 0.00000
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29 12D+1 -1.84367 0.00000 0.00000 -0.37119 0.00000
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30 12D-1 0.00000 0.00000 -0.37119 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.30423
|
|
33 13F 0 0.00000 -0.73110 0.00000 0.00000 0.00000
|
|
34 13F+1 0.27669 0.00000 0.00000 0.60720 0.00000
|
|
35 13F-1 0.00000 0.00000 0.60720 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.30840
|
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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 1.74916 0.00000 0.00000 0.00000
|
|
41 14F+1 -1.48727 0.00000 0.00000 0.47702 0.00000
|
|
42 14F-1 0.00000 0.00000 0.47702 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 0.44454
|
|
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 N 1S 0.00000 0.02069 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.60455 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.23490 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -1.29198 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -1.73515 0.00000 0.00000 0.00000
|
|
52 6PX 0.28514 0.00000 0.00000 0.01574 0.00000
|
|
53 6PY 0.00000 0.00000 0.01574 0.00000 0.00000
|
|
54 6PZ 0.00000 0.11522 0.00000 0.00000 0.00000
|
|
55 7PX 0.18423 0.00000 0.00000 -0.62731 0.00000
|
|
56 7PY 0.00000 0.00000 -0.62731 0.00000 0.00000
|
|
57 7PZ 0.00000 -1.37782 0.00000 0.00000 0.00000
|
|
58 8PX 4.65073 0.00000 0.00000 -0.70358 0.00000
|
|
59 8PY 0.00000 0.00000 -0.70358 0.00000 0.00000
|
|
60 8PZ 0.00000 0.53547 0.00000 0.00000 0.00000
|
|
61 9PX 0.90448 0.00000 0.00000 0.00550 0.00000
|
|
62 9PY 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
63 9PZ 0.00000 0.21832 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.02048 0.00000 0.00000 0.00000
|
|
65 10D+1 -0.00550 0.00000 0.00000 0.00743 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00743 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00712
|
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69 11D 0 0.00000 -0.11938 0.00000 0.00000 0.00000
|
|
70 11D+1 -0.92992 0.00000 0.00000 0.15262 0.00000
|
|
71 11D-1 0.00000 0.00000 0.15262 0.00000 0.00000
|
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.03459
|
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74 12D 0 0.00000 -0.31786 0.00000 0.00000 0.00000
|
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75 12D+1 -1.42232 0.00000 0.00000 0.25543 0.00000
|
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76 12D-1 0.00000 0.00000 0.25543 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.14341
|
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79 13F 0 0.00000 -0.02327 0.00000 0.00000 0.00000
|
|
80 13F+1 0.03592 0.00000 0.00000 -0.23389 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.23389 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.10594
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.50837 0.00000 0.00000 0.00000
|
|
87 14F+1 0.35695 0.00000 0.00000 0.39403 0.00000
|
|
88 14F-1 0.00000 0.00000 0.39403 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.08174
|
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.98634 0.00000 0.00000 0.00000
|
|
94 2S 0.00000 2.10430 0.00000 0.00000 0.00000
|
|
95 3S 0.00000 7.12010 0.00000 0.00000 0.00000
|
|
96 4S 0.00000 0.43031 0.00000 0.00000 0.00000
|
|
97 5PX 0.12953 0.00000 0.00000 0.37526 0.00000
|
|
98 5PY 0.00000 0.00000 0.37526 0.00000 0.00000
|
|
99 5PZ 0.00000 -0.28988 0.00000 0.00000 0.00000
|
|
100 6PX 1.23255 0.00000 0.00000 -1.09425 0.00000
|
|
101 6PY 0.00000 0.00000 -1.09425 0.00000 0.00000
|
|
102 6PZ 0.00000 -0.69749 0.00000 0.00000 0.00000
|
|
103 7PX -0.33608 0.00000 0.00000 -0.85394 0.00000
|
|
104 7PY 0.00000 0.00000 -0.85394 0.00000 0.00000
|
|
105 7PZ 0.00000 0.82503 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.17008 0.00000 0.00000 0.00000
|
|
107 8D+1 -0.01420 0.00000 0.00000 0.25009 0.00000
|
|
108 8D-1 0.00000 0.00000 0.25009 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.34664
|
|
111 9D 0 0.00000 -0.78666 0.00000 0.00000 0.00000
|
|
112 9D+1 0.42127 0.00000 0.00000 -0.62619 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.62619 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.16043
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 3.39014 3.43966 3.43966 3.45554 3.45554
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
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86 87 88 89 90
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V V V V V
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Eigenvalues -- 3.72709 3.81108 3.81108 3.88253 4.22230
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11 7PZ 3.86495 0.00000 0.00000 1.01876 0.00000
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49 3S -0.92783 0.00000 0.00000 -0.80511 0.00000
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101 6PY 0.00000 -0.80051 0.00000 0.00000 0.00000
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102 6PZ 0.93378 0.00000 0.00000 0.15151 0.00000
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104 7PY 0.00000 0.02636 0.00000 0.00000 0.00000
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105 7PZ 3.97901 0.00000 0.00000 0.16987 0.00000
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108 8D-1 0.00000 -0.22973 0.00000 0.00000 0.00000
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115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 92 93 94 95
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V V V V V
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Eigenvalues -- 4.22230 4.37765 4.37765 4.52442 4.59996
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1 1 C 1S 0.00000 0.00000 0.00000 0.11200 -0.11235
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2 2S 0.00000 0.00000 0.00000 -0.97029 0.42391
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3 3S 0.00000 0.00000 0.00000 -1.64923 1.15299
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5 5S 0.00000 0.00000 0.00000 -1.96283 1.25003
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9 7PX 0.00000 3.23378 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 3.23378 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 -3.68140 14.32421
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12 8PX 0.00000 2.43965 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 2.43965 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 -4.10705 3.42641
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22 10D-2 -0.28968 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.59782 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 -0.34754 -0.78960
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50 4S 0.00000 0.00000 0.00000 6.81710 -12.74553
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51 5S 0.00000 0.00000 0.00000 2.24779 -3.54333
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57 7PZ 0.00000 0.00000 0.00000 -2.07876 4.89451
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60 8PZ 0.00000 0.00000 0.00000 -2.42830 7.53237
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62 9PY 0.00000 0.00000 -0.11628 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 -0.64913 0.79362
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64 10D 0 0.00000 0.00000 0.00000 0.20384 0.28586
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65 10D+1 0.00000 -0.03641 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 -0.03641 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.02380 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 1.19792 -3.15585
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70 11D+1 0.00000 1.56282 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 1.56282 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 -0.37505 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.68579 -1.70888
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80 13F+1 0.00000 0.31763 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 0.31763 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 -0.17667 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 -0.75919 0.73849
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87 14F+1 0.00000 -0.83858 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 -0.83858 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.52493 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 3 H 1S 0.00000 0.00000 0.00000 -0.24505 0.32572
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94 2S 0.00000 0.00000 0.00000 -3.82995 10.93234
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95 3S 0.00000 0.00000 0.00000 -2.54454 3.98136
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96 4S 0.00000 0.00000 0.00000 0.34441 0.13184
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97 5PX 0.00000 0.67348 0.00000 0.00000 0.00000
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98 5PY 0.00000 0.00000 0.67348 0.00000 0.00000
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99 5PZ 0.00000 0.00000 0.00000 -0.61020 -0.16683
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100 6PX 0.00000 -1.85547 0.00000 0.00000 0.00000
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101 6PY 0.00000 0.00000 -1.85547 0.00000 0.00000
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102 6PZ 0.00000 0.00000 0.00000 -0.56619 6.98580
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103 7PX 0.00000 -1.11818 0.00000 0.00000 0.00000
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104 7PY 0.00000 0.00000 -1.11818 0.00000 0.00000
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105 7PZ 0.00000 0.00000 0.00000 -1.27245 1.71921
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106 8D 0 0.00000 0.00000 0.00000 0.37362 0.84279
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107 8D+1 0.00000 -0.10704 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 -0.10704 0.00000 0.00000
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109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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110 8D-2 1.03055 0.00000 0.00000 0.00000 0.00000
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111 9D 0 0.00000 0.00000 0.00000 -0.14056 1.28602
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112 9D+1 0.00000 -0.56081 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.00000 -0.56081 0.00000 0.00000
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114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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115 9D-2 -0.45862 0.00000 0.00000 0.00000 0.00000
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96 97 98 99 100
|
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V V V V V
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Eigenvalues -- 4.74599 4.74599 4.96993 4.96993 5.23498
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.10119 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.10119 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX -0.44894 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 -0.44894 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX -0.37657 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 -0.37657 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.16723 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.16723 0.00000 0.00000 0.00000
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19 10D+1 0.34422 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.34422 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.15288
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 2.14245 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 2.14245 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.40623 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.36580
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 -0.17089 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 -1.17701 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 -1.17701 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.12299
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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 0.20382 0.00000
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46 14F-3 0.00000 0.00000 0.20382 0.00000 0.00000
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47 2 N 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.02170 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.02170 0.00000 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 7PX -0.00553 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 -0.00553 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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58 8PX -1.03875 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 -1.03875 0.00000 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 9PX -0.25787 0.00000 0.00000 0.00000 0.00000
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62 9PY 0.00000 -0.25787 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.14456 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.14456 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.86874
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.55291 0.00000 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.55291 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.83679
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.36775 0.00000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.86892
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 1.18035 0.00000 0.00000
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86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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87 14F+1 -0.69644 0.00000 0.00000 0.00000 0.00000
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88 14F-1 0.00000 -0.69644 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.23852
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 -0.58343 0.00000
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92 14F-3 0.00000 0.00000 -0.58343 0.00000 0.00000
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93 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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97 5PX -0.89730 0.00000 0.00000 0.00000 0.00000
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98 5PY 0.00000 -0.89730 0.00000 0.00000 0.00000
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99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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100 6PX 3.15507 0.00000 0.00000 0.00000 0.00000
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101 6PY 0.00000 3.15507 0.00000 0.00000 0.00000
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102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 7PX 0.52929 0.00000 0.00000 0.00000 0.00000
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104 7PY 0.00000 0.52929 0.00000 0.00000 0.00000
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105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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107 8D+1 1.04475 0.00000 0.00000 0.00000 0.00000
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108 8D-1 0.00000 1.04475 0.00000 0.00000 0.00000
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109 8D+2 0.00000 0.00000 0.00000 0.00000 0.14609
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110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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112 9D+1 0.57756 0.00000 0.00000 0.00000 0.00000
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113 9D-1 0.00000 0.57756 0.00000 0.00000 0.00000
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114 9D+2 0.00000 0.00000 0.00000 0.00000 0.12806
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115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
101 102 103 104 105
|
|
V V V V V
|
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Eigenvalues -- 5.23498 5.33985 5.36960 5.36960 5.51431
|
|
1 1 C 1S 0.00000 -0.15937 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.90201 0.00000 0.00000 0.00000
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3 3S 0.00000 1.67893 0.00000 0.00000 0.00000
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4 4S 0.00000 -5.46487 0.00000 0.00000 0.00000
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5 5S 0.00000 -1.20775 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.32187 0.00000
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7 6PY 0.00000 0.00000 0.32187 0.00000 0.00000
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8 6PZ 0.00000 -0.34371 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 -2.84064 0.00000
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10 7PY 0.00000 0.00000 -2.84064 0.00000 0.00000
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11 7PZ 0.00000 -5.33345 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 -1.14153 0.00000
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13 8PY 0.00000 0.00000 -1.14153 0.00000 0.00000
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14 8PZ 0.00000 -0.73538 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.04810 0.00000
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16 9PY 0.00000 0.00000 0.04810 0.00000 0.00000
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17 9PZ 0.00000 -0.04458 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.44775 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.46163 0.00000
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20 10D-1 0.00000 0.00000 0.46163 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.17150
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22 10D-2 0.15288 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 -0.67536 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 -2.71497 0.00000
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25 11D-1 0.00000 0.00000 -2.71497 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.62963
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27 11D-2 0.00034 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 -0.36470 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 -1.12480 0.00000
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30 12D-1 0.00000 0.00000 -1.12480 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.05437
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32 12D-2 -0.18642 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 -1.03824 0.00000
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35 13F-1 0.00000 0.00000 -1.03824 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.47510
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37 13F-2 0.36580 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
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40 14F 0 0.00000 0.88090 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.38030 0.00000
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42 14F-1 0.00000 0.00000 -0.38030 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 1.09471
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44 14F-2 0.12299 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 N 1S 0.00000 -0.09022 0.00000 0.00000 0.00000
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48 2S 0.00000 0.02668 0.00000 0.00000 0.00000
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49 3S 0.00000 0.33786 0.00000 0.00000 0.00000
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50 4S 0.00000 5.92645 0.00000 0.00000 0.00000
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51 5S 0.00000 1.90357 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.00000 0.00000 -0.33918 0.00000
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53 6PY 0.00000 0.00000 -0.33918 0.00000 0.00000
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54 6PZ 0.00000 0.15393 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.00000 0.00000 1.69438 0.00000
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56 7PY 0.00000 0.00000 1.69438 0.00000 0.00000
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57 7PZ 0.00000 -1.57065 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.00000 0.00000 3.35259 0.00000
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59 8PY 0.00000 0.00000 3.35259 0.00000 0.00000
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60 8PZ 0.00000 -2.78256 0.00000 0.00000 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.28225 0.00000
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62 9PY 0.00000 0.00000 0.28225 0.00000 0.00000
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63 9PZ 0.00000 -0.44509 0.00000 0.00000 0.00000
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64 10D 0 0.00000 0.65421 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.74778 0.00000
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66 10D-1 0.00000 0.00000 0.74778 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.92905
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68 10D-2 0.86874 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 -0.14094 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00000 0.00000 -2.36394 0.00000
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71 11D-1 0.00000 0.00000 -2.36394 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 -1.00520
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73 11D-2 -0.83679 0.00000 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.57356 0.00000 0.00000 0.00000
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75 12D+1 0.00000 0.00000 0.00000 -1.01806 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.36756
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78 12D-2 0.34805 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.22858 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 -0.17000 0.00000
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81 13F-1 0.00000 0.00000 -0.17000 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.91068
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83 13F-2 0.86892 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 0.00000 0.22769 0.00000 0.00000 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.90158 0.00000
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88 14F-1 0.00000 0.00000 0.90158 0.00000 0.00000
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90 14F-2 -0.23852 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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98 5PY 0.00000 0.00000 0.85559 0.00000 0.00000
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99 5PZ 0.00000 -0.27628 0.00000 0.00000 0.00000
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100 6PX 0.00000 0.00000 0.00000 -0.66322 0.00000
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101 6PY 0.00000 0.00000 -0.66322 0.00000 0.00000
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102 6PZ 0.00000 -3.51720 0.00000 0.00000 0.00000
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103 7PX 0.00000 0.00000 0.00000 -1.04182 0.00000
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104 7PY 0.00000 0.00000 -1.04182 0.00000 0.00000
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105 7PZ 0.00000 -0.18362 0.00000 0.00000 0.00000
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106 8D 0 0.00000 -1.47355 0.00000 0.00000 0.00000
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107 8D+1 0.00000 0.00000 0.00000 0.82766 0.00000
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108 8D-1 0.00000 0.00000 0.82766 0.00000 0.00000
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109 8D+2 0.00000 0.00000 0.00000 0.00000 -0.10810
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110 8D-2 0.14609 0.00000 0.00000 0.00000 0.00000
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111 9D 0 0.00000 -0.44155 0.00000 0.00000 0.00000
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112 9D+1 0.00000 0.00000 0.00000 -0.64888 0.00000
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113 9D-1 0.00000 0.00000 -0.64888 0.00000 0.00000
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114 9D+2 0.00000 0.00000 0.00000 0.00000 0.45085
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115 9D-2 0.12806 0.00000 0.00000 0.00000 0.00000
|
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106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 5.51431 5.75061 5.75560 5.75560 6.38699
|
|
1 1 C 1S 0.00000 -0.11816 0.00000 0.00000 -0.26242
|
|
2 2S 0.00000 -1.27961 0.00000 0.00000 0.21550
|
|
3 3S 0.00000 -1.13137 0.00000 0.00000 0.71070
|
|
4 4S 0.00000 -5.27787 0.00000 0.00000 0.37067
|
|
5 5S 0.00000 -2.00462 0.00000 0.00000 -0.03814
|
|
6 6PX 0.00000 0.00000 -0.04923 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.04923 0.00000
|
|
8 6PZ 0.00000 -0.49479 0.00000 0.00000 0.02631
|
|
9 7PX 0.00000 0.00000 -1.17486 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.17486 0.00000
|
|
11 7PZ 0.00000 -8.41004 0.00000 0.00000 1.37332
|
|
12 8PX 0.00000 0.00000 -0.63907 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.63907 0.00000
|
|
14 8PZ 0.00000 -3.94410 0.00000 0.00000 -0.60084
|
|
15 9PX 0.00000 0.00000 0.05700 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.05700 0.00000
|
|
17 9PZ 0.00000 -0.29909 0.00000 0.00000 -0.10135
|
|
18 10D 0 0.00000 0.05538 0.00000 0.00000 1.33735
|
|
19 10D+1 0.00000 0.00000 -0.76154 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.76154 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.17150 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.31794 0.00000 0.00000 -0.57073
|
|
24 11D+1 0.00000 0.00000 -2.22542 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -2.22542 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.62963 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.29618 0.00000 0.00000 0.47988
|
|
29 12D+1 0.00000 0.00000 -0.84038 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.84038 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.05437 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -1.31862 0.00000 0.00000 0.69448
|
|
34 13F+1 0.00000 0.00000 0.06022 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.06022 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.47510 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 0.35181 0.00000 0.00000 -0.54711
|
|
41 14F+1 0.00000 0.00000 -0.14487 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.14487 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 1.09471 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 N 1S 0.00000 -0.06850 0.00000 0.00000 0.24846
|
|
48 2S 0.00000 0.14741 0.00000 0.00000 0.16232
|
|
49 3S 0.00000 0.19644 0.00000 0.00000 -0.57972
|
|
50 4S 0.00000 10.07467 0.00000 0.00000 -1.13302
|
|
51 5S 0.00000 4.01593 0.00000 0.00000 0.64143
|
|
52 6PX 0.00000 0.00000 -0.41484 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.41484 0.00000
|
|
54 6PZ 0.00000 0.36055 0.00000 0.00000 0.14818
|
|
55 7PX 0.00000 0.00000 1.21836 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 1.21836 0.00000
|
|
57 7PZ 0.00000 -3.13701 0.00000 0.00000 1.29102
|
|
58 8PX 0.00000 0.00000 2.26288 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 2.26288 0.00000
|
|
60 8PZ 0.00000 -5.65829 0.00000 0.00000 -0.11051
|
|
61 9PX 0.00000 0.00000 0.11563 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.11563 0.00000
|
|
63 9PZ 0.00000 -0.80689 0.00000 0.00000 -0.19460
|
|
64 10D 0 0.00000 -0.08039 0.00000 0.00000 -1.12669
|
|
65 10D+1 0.00000 0.00000 0.83904 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.83904 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.92905 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 2.22198 0.00000 0.00000 0.11779
|
|
70 11D+1 0.00000 0.00000 -2.04392 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -2.04392 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 -1.00520 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.81534 0.00000 0.00000 0.09742
|
|
75 12D+1 0.00000 0.00000 -0.43547 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.43547 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 -0.36756 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -1.08235 0.00000 0.00000 0.72916
|
|
80 13F+1 0.00000 0.00000 0.87591 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.87591 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 -0.91068 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.01900 0.00000 0.00000 -0.49654
|
|
87 14F+1 0.00000 0.00000 0.29234 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.29234 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.89727 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 -0.78020 0.00000 0.00000 0.35281
|
|
94 2S 0.00000 -6.32871 0.00000 0.00000 -0.32246
|
|
95 3S 0.00000 -1.38795 0.00000 0.00000 -0.48062
|
|
96 4S 0.00000 0.05711 0.00000 0.00000 -0.04747
|
|
97 5PX 0.00000 0.00000 0.04613 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.04613 0.00000
|
|
99 5PZ 0.00000 -1.29951 0.00000 0.00000 -0.31320
|
|
100 6PX 0.00000 0.00000 -1.19900 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 -1.19900 0.00000
|
|
102 6PZ 0.00000 -2.62712 0.00000 0.00000 0.10620
|
|
103 7PX 0.00000 0.00000 -0.69887 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.00000 -0.69887 0.00000
|
|
105 7PZ 0.00000 -0.03915 0.00000 0.00000 0.29079
|
|
106 8D 0 0.00000 -0.67608 0.00000 0.00000 -0.54525
|
|
107 8D+1 0.00000 0.00000 -0.61026 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 -0.61026 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 -0.10810 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.01152 0.00000 0.00000 0.06481
|
|
112 9D+1 0.00000 0.00000 -0.36924 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 -0.36924 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.45085 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 6.86129 6.86129 7.00598 14.24459 18.30310
|
|
1 1 C 1S 0.00000 0.00000 0.23820 2.24485 -1.20107
|
|
2 2S 0.00000 0.00000 -0.01774 11.97791 -6.67607
|
|
3 3S 0.00000 0.00000 -1.14561 -0.55931 1.09006
|
|
4 4S 0.00000 0.00000 5.64178 20.07054 -5.70823
|
|
5 5S 0.00000 0.00000 1.98140 3.62813 -2.51141
|
|
6 6PX 0.00000 -0.37239 0.00000 0.00000 0.00000
|
|
7 6PY -0.37239 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -1.17576 0.69584 0.48987
|
|
9 7PX 0.00000 3.64061 0.00000 0.00000 0.00000
|
|
10 7PY 3.64061 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 5.36780 -8.32895 -10.59326
|
|
12 8PX 0.00000 1.00979 0.00000 0.00000 0.00000
|
|
13 8PY 1.00979 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.65044 -4.33864 -9.32026
|
|
15 9PX 0.00000 -0.06571 0.00000 0.00000 0.00000
|
|
16 9PY -0.06571 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.17247 0.31100 -0.46392
|
|
18 10D 0 0.00000 0.00000 -0.53517 0.99093 -1.21239
|
|
19 10D+1 0.00000 0.62482 0.00000 0.00000 0.00000
|
|
20 10D-1 0.62482 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 0.73809 1.73918 -4.14705
|
|
24 11D+1 0.00000 0.99445 0.00000 0.00000 0.00000
|
|
25 11D-1 0.99445 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 0.35822 -0.06455 -1.10614
|
|
29 12D+1 0.00000 0.34962 0.00000 0.00000 0.00000
|
|
30 12D-1 0.34962 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 1.85349 -1.08238 -1.52438
|
|
34 13F+1 0.00000 2.24578 0.00000 0.00000 0.00000
|
|
35 13F-1 2.24578 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 -0.13773 -1.26974 -1.85361
|
|
41 14F+1 0.00000 0.85835 0.00000 0.00000 0.00000
|
|
42 14F-1 0.85835 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 N 1S 0.00000 0.00000 0.20404 0.91666 2.17371
|
|
48 2S 0.00000 0.00000 -0.60666 4.38904 10.58063
|
|
49 3S 0.00000 0.00000 -1.54739 -0.30703 -1.69592
|
|
50 4S 0.00000 0.00000 -4.22990 -7.76291 11.82379
|
|
51 5S 0.00000 0.00000 -1.93827 -4.65278 4.31058
|
|
52 6PX 0.00000 0.46824 0.00000 0.00000 0.00000
|
|
53 6PY 0.46824 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.78698 -0.31577 0.36188
|
|
55 7PX 0.00000 -2.74997 0.00000 0.00000 0.00000
|
|
56 7PY -2.74997 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.71867 -0.63780 -7.10431
|
|
58 8PX 0.00000 -1.51708 0.00000 0.00000 0.00000
|
|
59 8PY -1.51708 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 1.74108 7.03205 -2.09935
|
|
61 9PX 0.00000 -0.03572 0.00000 0.00000 0.00000
|
|
62 9PY -0.03572 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.55419 1.01270 -0.49901
|
|
64 10D 0 0.00000 0.00000 -0.35898 0.29525 0.72319
|
|
65 10D+1 0.00000 0.73594 0.00000 0.00000 0.00000
|
|
66 10D-1 0.73594 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.50969 -1.29853 1.89707
|
|
70 11D+1 0.00000 1.92417 0.00000 0.00000 0.00000
|
|
71 11D-1 1.92417 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.41793 -2.05204 -0.67255
|
|
75 12D+1 0.00000 0.22656 0.00000 0.00000 0.00000
|
|
76 12D-1 0.22656 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.57899 0.16248 -0.42403
|
|
80 13F+1 0.00000 -1.25278 0.00000 0.00000 0.00000
|
|
81 13F-1 -1.25278 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.05706 0.65709 -0.07773
|
|
87 14F+1 0.00000 -0.06674 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.06674 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 1.27204 -0.11779 -0.81793
|
|
94 2S 0.00000 0.00000 1.87711 -13.39594 -2.11355
|
|
95 3S 0.00000 0.00000 -2.10532 -10.77559 -4.64118
|
|
96 4S 0.00000 0.00000 -0.35570 -0.42359 0.03171
|
|
97 5PX 0.00000 -0.66337 0.00000 0.00000 0.00000
|
|
98 5PY -0.66337 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 1.29365 -0.75068 -0.48396
|
|
100 6PX 0.00000 -1.39032 0.00000 0.00000 0.00000
|
|
101 6PY -1.39032 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.78284 -6.83493 -0.27824
|
|
103 7PX 0.00000 0.09472 0.00000 0.00000 0.00000
|
|
104 7PY 0.09472 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 -0.31877 -3.88839 -1.48544
|
|
106 8D 0 0.00000 0.00000 0.27569 -1.14734 0.09848
|
|
107 8D+1 0.00000 -1.06855 0.00000 0.00000 0.00000
|
|
108 8D-1 -1.06855 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.02135 -1.42672 -0.27816
|
|
112 9D+1 0.00000 -0.16842 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.16842 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99335
|
|
2 2S -0.09621 0.22182
|
|
3 3S 0.02254 0.04840 0.01258
|
|
4 4S -0.07683 0.20616 0.04496 0.21152
|
|
5 5S -0.00871 0.03116 0.00711 0.02783 0.00471
|
|
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 -0.00577 0.00897 0.00289 -0.02933 0.00304
|
|
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 0.01520 -0.02197 -0.00340 -0.05629 -0.00061
|
|
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 0.02318 -0.04774 -0.00965 -0.06033 -0.00491
|
|
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 -0.00033 0.00093 0.00022 0.00051 0.00018
|
|
18 10D 0 -0.00398 0.01368 0.00309 0.01165 0.00193
|
|
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 -0.01042 0.02100 0.00439 0.02276 0.00261
|
|
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 -0.00199 0.00585 0.00129 0.00757 0.00091
|
|
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 -0.00001 0.00142 0.00038 0.00012 0.00032
|
|
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 0.00529 -0.01048 -0.00225 -0.00945 -0.00145
|
|
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
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109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00017 0.00000
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112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
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113 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000
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|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-1 0.00040
|
|
77 12D+2 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00003
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 13F-1 -0.00012 0.00000 0.00000 0.00000 0.00000
|
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
88 14F-1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 0.00000 0.00041 0.00000
|
|
94 2S 0.00000 0.00000 0.00000 0.00095 0.00000
|
|
95 3S 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
96 4S 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
98 5PY -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
101 6PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
104 7PY 0.00041 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
113 9D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13F-1 0.00003
|
|
82 13F+2 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00001
|
|
87 14F+1 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00001
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
94 2S 0.00059 0.00000 0.00000 0.00000 0.00000
|
|
95 3S 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
96 4S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
97 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
99 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
102 6PZ 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
105 7PZ 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 0.03472
|
|
94 2S 0.00000 0.00000 0.03661 0.05079
|
|
95 3S 0.00000 0.00000 -0.02131 -0.00863 0.02894
|
|
96 4S 0.00000 0.00000 -0.00111 -0.00041 0.00152
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00344 0.00376 -0.00195
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00216 0.00718 0.00431
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 -0.00666 -0.00233 0.00956
|
|
106 8D 0 0.00000 0.00000 0.00097 0.00164 0.00012
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00049 0.00207 0.00148
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 4S 0.00009
|
|
97 5PX 0.00000 0.00001
|
|
98 5PY 0.00000 0.00000 0.00001
|
|
99 5PZ -0.00011 0.00000 0.00000 0.00034
|
|
100 6PX 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
101 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
102 6PZ 0.00021 0.00000 0.00000 0.00028 0.00000
|
|
103 7PX 0.00000 -0.00007 0.00000 0.00000 -0.00013
|
|
104 7PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
105 7PZ 0.00046 0.00000 0.00000 -0.00059 0.00000
|
|
106 8D 0 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00008 0.00000 0.00000 0.00007 0.00000
|
|
112 9D+1 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
113 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6PY 0.00004
|
|
102 6PZ 0.00000 0.00217
|
|
103 7PX 0.00000 0.00000 0.00042
|
|
104 7PY -0.00013 0.00000 0.00000 0.00042
|
|
105 7PZ 0.00000 0.00160 0.00000 0.00000 0.00333
|
|
106 8D 0 0.00000 0.00031 0.00000 0.00000 0.00006
|
|
107 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
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|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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111 9D 0 0.00000 0.00066 0.00000 0.00000 0.00052
|
|
112 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
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113 9D-1 -0.00002 0.00000 0.00000 0.00006 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00006
|
|
107 8D+1 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00021
|
|
112 9D+1 0.00000 0.00001
|
|
113 9D-1 0.00000 0.00000 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99335
|
|
2 2S -0.09621 0.22182
|
|
3 3S 0.02254 0.04840 0.01258
|
|
4 4S -0.07683 0.20616 0.04496 0.21152
|
|
5 5S -0.00871 0.03116 0.00711 0.02783 0.00471
|
|
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 -0.00577 0.00897 0.00289 -0.02933 0.00304
|
|
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 0.01520 -0.02197 -0.00340 -0.05629 -0.00061
|
|
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 0.02318 -0.04774 -0.00965 -0.06033 -0.00491
|
|
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 -0.00033 0.00093 0.00022 0.00051 0.00018
|
|
18 10D 0 -0.00398 0.01368 0.00309 0.01165 0.00193
|
|
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 -0.01042 0.02100 0.00439 0.02276 0.00261
|
|
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 -0.00199 0.00585 0.00129 0.00757 0.00091
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00001 0.00142 0.00038 0.00012 0.00032
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00529 -0.01048 -0.00225 -0.00945 -0.00145
|
|
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 N 1S 0.00939 -0.01942 -0.00316 -0.01647 -0.00192
|
|
48 2S -0.02183 0.04010 0.00717 0.02516 -0.00132
|
|
49 3S -0.00485 0.00908 0.00159 0.00546 -0.00067
|
|
50 4S 0.01474 -0.06345 -0.01622 -0.04824 -0.01617
|
|
51 5S 0.00858 -0.03456 -0.00825 -0.02395 -0.00615
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.03164 -0.08142 -0.01929 -0.04578 -0.01526
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.03896 -0.09527 -0.02252 -0.05210 -0.01793
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00862 -0.01419 -0.00386 0.00265 -0.00472
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00034 0.00377 0.00088 0.00260 0.00047
|
|
64 10D 0 -0.00245 0.00613 0.00142 0.00336 0.00100
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00454 0.00700 0.00153 0.00326 0.00108
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00158 -0.00636 -0.00142 -0.00587 -0.00079
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00027 -0.00105 -0.00025 -0.00037 -0.00015
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00131 -0.00095 -0.00017 -0.00048 -0.00014
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.02020 0.05320 0.01115 0.07024 0.00638
|
|
94 2S 0.00102 0.01719 0.00340 0.04642 0.00141
|
|
95 3S 0.03077 -0.07593 -0.01640 -0.07401 -0.00973
|
|
96 4S 0.00136 -0.00453 -0.00102 -0.00423 -0.00065
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ -0.00194 0.00503 0.00105 0.00677 0.00062
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00665 -0.01131 -0.00243 -0.00611 -0.00147
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14F 0 0.00001
|
|
87 14F+1 0.00000 0.00001
|
|
88 14F-1 0.00000 0.00000 0.00001
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
94 2S 0.00059 0.00000 0.00000 0.00000 0.00000
|
|
95 3S 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
96 4S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
97 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
99 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
100 6PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
102 6PZ 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
103 7PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
105 7PZ 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
106 8D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 14F+3 0.00000
|
|
92 14F-3 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 0.03472
|
|
94 2S 0.00000 0.00000 0.03661 0.05079
|
|
95 3S 0.00000 0.00000 -0.02131 -0.00863 0.02894
|
|
96 4S 0.00000 0.00000 -0.00111 -0.00041 0.00152
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ 0.00000 0.00000 0.00344 0.00376 -0.00195
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00000 0.00000 0.00216 0.00718 0.00431
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00000 0.00000 -0.00666 -0.00233 0.00956
|
|
106 8D 0 0.00000 0.00000 0.00097 0.00164 0.00012
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00049 0.00207 0.00148
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 4S 0.00009
|
|
97 5PX 0.00000 0.00001
|
|
98 5PY 0.00000 0.00000 0.00001
|
|
99 5PZ -0.00011 0.00000 0.00000 0.00034
|
|
100 6PX 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
101 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
102 6PZ 0.00021 0.00000 0.00000 0.00028 0.00000
|
|
103 7PX 0.00000 -0.00007 0.00000 0.00000 -0.00013
|
|
104 7PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
105 7PZ 0.00046 0.00000 0.00000 -0.00059 0.00000
|
|
106 8D 0 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00008 0.00000 0.00000 0.00007 0.00000
|
|
112 9D+1 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
113 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6PY 0.00004
|
|
102 6PZ 0.00000 0.00217
|
|
103 7PX 0.00000 0.00000 0.00042
|
|
104 7PY -0.00013 0.00000 0.00000 0.00042
|
|
105 7PZ 0.00000 0.00160 0.00000 0.00000 0.00333
|
|
106 8D 0 0.00000 0.00031 0.00000 0.00000 0.00006
|
|
107 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00066 0.00000 0.00000 0.00052
|
|
112 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
113 9D-1 -0.00002 0.00000 0.00000 0.00006 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00006
|
|
107 8D+1 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00021
|
|
112 9D+1 0.00000 0.00001
|
|
113 9D-1 0.00000 0.00000 0.00001
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98671
|
|
2 2S -0.01989 0.44364
|
|
3 3S 0.02331 0.07406 0.02517
|
|
4 4S -0.02266 0.34423 0.04818 0.42305
|
|
5 5S -0.00118 0.03128 0.00387 0.04531 0.00942
|
|
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 N 1S 0.00000 -0.00196 -0.00006 -0.00211 -0.00017
|
|
48 2S -0.00194 0.03044 0.00303 0.02274 -0.00089
|
|
49 3S -0.00005 0.00378 0.00025 0.00273 -0.00023
|
|
50 4S 0.00242 -0.06688 -0.01022 -0.06635 -0.01944
|
|
51 5S 0.00108 -0.03191 -0.00417 -0.03527 -0.01078
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00036 0.02354 0.00356 0.00643 0.00053
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00835 0.08299 0.01697 0.02677 0.00266
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00248 0.01804 0.00371 -0.00284 0.00212
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00004 -0.00278 -0.00038 -0.00259 -0.00039
|
|
64 10D 0 -0.00010 0.00118 0.00038 0.00013 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00180 0.00463 0.00146 0.00072 0.00003
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00041 -0.00538 -0.00109 -0.00294 -0.00009
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00006 0.00012 0.00011 0.00001 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00060 0.00037 0.00015 0.00004 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.00045 0.02641 0.00250 0.03759 0.00227
|
|
94 2S 0.00016 0.01739 0.00213 0.05458 0.00126
|
|
95 3S 0.00514 -0.08457 -0.01061 -0.11629 -0.01506
|
|
96 4S 0.00011 -0.00293 -0.00034 -0.00495 -0.00115
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 5PZ -0.00011 0.00228 0.00041 0.00139 0.00003
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PZ 0.00225 -0.01251 -0.00249 -0.00415 -0.00030
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PZ 0.00201 -0.02572 -0.00371 -0.02587 -0.00166
|
|
106 8D 0 -0.00003 -0.00014 -0.00008 0.00004 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00066 -0.00338 -0.00088 -0.00088 -0.00003
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.09182
|
|
7 6PY 0.00000 0.09182
|
|
8 6PZ 0.00000 0.00000 0.14654
|
|
9 7PX 0.07514 0.00000 0.00000 0.16439
|
|
10 7PY 0.00000 0.07514 0.00000 0.00000 0.16439
|
|
11 7PZ 0.00000 0.00000 0.08213 0.00000 0.00000
|
|
12 8PX 0.01350 0.00000 0.00000 0.05489 0.00000
|
|
13 8PY 0.00000 0.01350 0.00000 0.00000 0.05489
|
|
14 8PZ 0.00000 0.00000 0.01193 0.00000 0.00000
|
|
15 9PX 0.00001 0.00000 0.00000 0.00008 0.00000
|
|
16 9PY 0.00000 0.00001 0.00000 0.00000 0.00008
|
|
17 9PZ 0.00000 0.00000 0.00007 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 N 1S 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.01751 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
52 6PX 0.00234 0.00000 0.00000 0.01381 0.00000
|
|
53 6PY 0.00000 0.00234 0.00000 0.00000 0.01381
|
|
54 6PZ 0.00000 0.00000 0.01544 0.00000 0.00000
|
|
55 7PX 0.01587 0.00000 0.00000 0.05751 0.00000
|
|
56 7PY 0.00000 0.01587 0.00000 0.00000 0.05751
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|
|
105 7PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 6PY 0.00008
|
|
102 6PZ 0.00000 0.00434
|
|
103 7PX 0.00000 0.00000 0.00084
|
|
104 7PY -0.00016 0.00000 0.00000 0.00084
|
|
105 7PZ 0.00000 0.00190 0.00000 0.00000 0.00666
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D 0 0.00012
|
|
107 8D+1 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D 0 0.00041
|
|
112 9D+1 0.00000 0.00002
|
|
113 9D-1 0.00000 0.00000 0.00002
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96425 0.98212 0.98212 0.00000
|
|
2 2S 0.84633 0.42317 0.42317 0.00000
|
|
3 3S 0.17519 0.08759 0.08759 0.00000
|
|
4 4S 0.72702 0.36351 0.36351 0.00000
|
|
5 5S 0.04742 0.02371 0.02371 0.00000
|
|
6 6PX 0.22118 0.11059 0.11059 0.00000
|
|
7 6PY 0.22118 0.11059 0.11059 0.00000
|
|
8 6PZ 0.36972 0.18486 0.18486 0.00000
|
|
9 7PX 0.44553 0.22276 0.22276 0.00000
|
|
10 7PY 0.44553 0.22276 0.22276 0.00000
|
|
11 7PZ 0.42036 0.21018 0.21018 0.00000
|
|
12 8PX 0.19396 0.09698 0.09698 0.00000
|
|
13 8PY 0.19396 0.09698 0.09698 0.00000
|
|
14 8PZ 0.07973 0.03986 0.03986 0.00000
|
|
15 9PX 0.00039 0.00019 0.00019 0.00000
|
|
16 9PY 0.00039 0.00019 0.00019 0.00000
|
|
17 9PZ -0.00117 -0.00058 -0.00058 0.00000
|
|
18 10D 0 0.01213 0.00606 0.00606 0.00000
|
|
19 10D+1 0.00693 0.00347 0.00347 0.00000
|
|
20 10D-1 0.00693 0.00347 0.00347 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 0.02735 0.01368 0.01368 0.00000
|
|
24 11D+1 0.01364 0.00682 0.00682 0.00000
|
|
25 11D-1 0.01364 0.00682 0.00682 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00510 -0.00255 -0.00255 0.00000
|
|
29 12D+1 -0.01298 -0.00649 -0.00649 0.00000
|
|
30 12D-1 -0.01298 -0.00649 -0.00649 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00161 0.00080 0.00080 0.00000
|
|
34 13F+1 0.00523 0.00261 0.00261 0.00000
|
|
35 13F-1 0.00523 0.00261 0.00261 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 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 0.00451 0.00225 0.00225 0.00000
|
|
41 14F+1 0.00117 0.00059 0.00059 0.00000
|
|
42 14F-1 0.00117 0.00059 0.00059 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 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 N 1S 1.96431 0.98216 0.98216 0.00000
|
|
48 2S 0.99547 0.49773 0.49773 0.00000
|
|
49 3S 0.22258 0.11129 0.11129 0.00000
|
|
50 4S 0.62065 0.31033 0.31033 0.00000
|
|
51 5S 0.02155 0.01077 0.01077 0.00000
|
|
52 6PX 0.24847 0.12424 0.12424 0.00000
|
|
53 6PY 0.24847 0.12424 0.12424 0.00000
|
|
54 6PZ 0.40957 0.20479 0.20479 0.00000
|
|
55 7PX 0.48020 0.24010 0.24010 0.00000
|
|
56 7PY 0.48020 0.24010 0.24010 0.00000
|
|
57 7PZ 0.66522 0.33261 0.33261 0.00000
|
|
58 8PX 0.34819 0.17409 0.17409 0.00000
|
|
59 8PY 0.34819 0.17409 0.17409 0.00000
|
|
60 8PZ 0.15475 0.07737 0.07737 0.00000
|
|
61 9PX 0.02360 0.01180 0.01180 0.00000
|
|
62 9PY 0.02360 0.01180 0.01180 0.00000
|
|
63 9PZ -0.00333 -0.00167 -0.00167 0.00000
|
|
64 10D 0 0.00546 0.00273 0.00273 0.00000
|
|
65 10D+1 0.00354 0.00177 0.00177 0.00000
|
|
66 10D-1 0.00354 0.00177 0.00177 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00713 0.00357 0.00357 0.00000
|
|
70 11D+1 0.01969 0.00984 0.00984 0.00000
|
|
71 11D-1 0.01969 0.00984 0.00984 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00911 -0.00456 -0.00456 0.00000
|
|
75 12D+1 0.01294 0.00647 0.00647 0.00000
|
|
76 12D-1 0.01294 0.00647 0.00647 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00074 0.00037 0.00037 0.00000
|
|
80 13F+1 0.00133 0.00066 0.00066 0.00000
|
|
81 13F-1 0.00133 0.00066 0.00066 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00076 -0.00038 -0.00038 0.00000
|
|
87 14F+1 0.00126 0.00063 0.00063 0.00000
|
|
88 14F-1 0.00126 0.00063 0.00063 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.24978 0.12489 0.12489 0.00000
|
|
94 2S 0.32492 0.16246 0.16246 0.00000
|
|
95 3S -0.22844 -0.11422 -0.11422 0.00000
|
|
96 4S -0.00617 -0.00309 -0.00309 0.00000
|
|
97 5PX 0.00061 0.00031 0.00031 0.00000
|
|
98 5PY 0.00061 0.00031 0.00031 0.00000
|
|
99 5PZ 0.00869 0.00435 0.00435 0.00000
|
|
100 6PX 0.00348 0.00174 0.00174 0.00000
|
|
101 6PY 0.00348 0.00174 0.00174 0.00000
|
|
102 6PZ -0.00899 -0.00450 -0.00450 0.00000
|
|
103 7PX -0.01576 -0.00788 -0.00788 0.00000
|
|
104 7PY -0.01576 -0.00788 -0.00788 0.00000
|
|
105 7PZ -0.05362 -0.02681 -0.02681 0.00000
|
|
106 8D 0 0.00103 0.00052 0.00052 0.00000
|
|
107 8D+1 -0.00015 -0.00007 -0.00007 0.00000
|
|
108 8D-1 -0.00015 -0.00007 -0.00007 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.01075 -0.00538 -0.00538 0.00000
|
|
112 9D+1 -0.00244 -0.00122 -0.00122 0.00000
|
|
113 9D-1 -0.00244 -0.00122 -0.00122 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.745640 0.655640 0.018155
|
|
2 N 0.655640 6.741511 -0.064502
|
|
3 H 0.018155 -0.064502 0.294263
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.419435 0.000000
|
|
2 N -0.332649 0.000000
|
|
3 H 0.752084 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.332649 0.000000
|
|
2 N -0.332649 0.000000
|
|
Electronic spatial extent (au): <R**2>= 49.6228
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -3.2942 Tot= 3.2942
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.9665 YY= -11.9665 ZZ= -9.5369
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.8098 YY= -0.8098 ZZ= 1.6197
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -8.0996 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.4425 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.4425 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -12.4956 YYYY= -12.4956 ZZZZ= -34.9369 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.1652 XXZZ= -9.1545 YYZZ= -9.1545
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.394391696004D+01 E-N=-2.653654696893D+02 KE= 9.269640637913D+01
|
|
Symmetry A1 KE= 8.730776404275D+01
|
|
Symmetry A2 KE= 2.162338251119D-51
|
|
Symmetry B1 KE= 2.694321168189D+00
|
|
Symmetry B2 KE= 2.694321168189D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.599565 22.126941
|
|
2 O -11.291938 16.009905
|
|
3 O -1.237815 2.250938
|
|
4 O -0.812614 1.287114
|
|
5 O -0.582120 1.978983
|
|
6 O -0.497316 1.347161
|
|
7 O -0.497316 1.347161
|
|
8 V 0.023088 0.062143
|
|
9 V 0.071646 0.119327
|
|
10 V 0.072919 0.178821
|
|
11 V 0.072919 0.178821
|
|
12 V 0.127589 0.238030
|
|
13 V 0.136493 0.369267
|
|
14 V 0.136493 0.369267
|
|
15 V 0.145947 0.207349
|
|
16 V 0.197644 0.826172
|
|
17 V 0.197644 0.826172
|
|
18 V 0.224475 0.547376
|
|
19 V 0.266672 0.358560
|
|
20 V 0.293896 0.332712
|
|
21 V 0.293896 0.332712
|
|
22 V 0.303806 0.560549
|
|
23 V 0.303806 0.560549
|
|
24 V 0.374807 0.657735
|
|
25 V 0.406581 0.747721
|
|
26 V 0.438413 0.651969
|
|
27 V 0.438413 0.651969
|
|
28 V 0.550161 0.575254
|
|
29 V 0.550161 0.575254
|
|
30 V 0.564006 1.022724
|
|
31 V 0.580144 1.082430
|
|
32 V 0.580144 1.082430
|
|
33 V 0.603397 0.871119
|
|
34 V 0.654984 0.932673
|
|
35 V 0.654984 0.932673
|
|
36 V 0.780277 1.083980
|
|
37 V 0.851974 1.333274
|
|
38 V 0.875039 1.029643
|
|
39 V 0.875039 1.029643
|
|
40 V 0.878833 1.027917
|
|
41 V 0.878833 1.027917
|
|
42 V 0.963259 1.540378
|
|
43 V 1.072018 1.677030
|
|
44 V 1.079062 1.153133
|
|
45 V 1.079062 1.153133
|
|
46 V 1.086254 1.710259
|
|
47 V 1.086254 1.710259
|
|
48 V 1.121725 1.343023
|
|
49 V 1.121725 1.343023
|
|
50 V 1.239521 1.654121
|
|
51 V 1.239521 1.654121
|
|
52 V 1.249219 2.723798
|
|
53 V 1.341712 1.516707
|
|
54 V 1.341712 1.516707
|
|
55 V 1.413528 2.245758
|
|
56 V 1.593346 1.916620
|
|
57 V 1.593346 1.916620
|
|
58 V 1.634129 2.403316
|
|
59 V 1.634129 2.403316
|
|
60 V 1.655025 1.712513
|
|
61 V 1.655025 1.712513
|
|
62 V 1.766272 1.906879
|
|
63 V 1.766272 1.906879
|
|
64 V 1.880727 2.329388
|
|
65 V 1.927007 2.802309
|
|
66 V 2.072594 3.373048
|
|
67 V 2.074204 2.386519
|
|
68 V 2.074204 2.386519
|
|
69 V 2.267252 2.547561
|
|
70 V 2.267252 2.547561
|
|
71 V 2.398839 2.966190
|
|
72 V 2.398839 2.966190
|
|
73 V 2.441411 3.580797
|
|
74 V 2.599012 4.358906
|
|
75 V 2.954422 5.234958
|
|
76 V 2.954422 5.234958
|
|
77 V 3.001278 4.194570
|
|
78 V 3.312357 4.305503
|
|
79 V 3.312357 4.305503
|
|
80 V 3.390138 4.408803
|
|
81 V 3.390138 4.408803
|
|
82 V 3.439657 3.946948
|
|
83 V 3.439657 3.946948
|
|
84 V 3.455539 4.071724
|
|
85 V 3.455539 4.071724
|
|
86 V 3.727090 5.863927
|
|
87 V 3.811081 6.192711
|
|
88 V 3.811081 6.192711
|
|
89 V 3.882530 5.809767
|
|
90 V 4.222303 4.688768
|
|
91 V 4.222303 4.688768
|
|
92 V 4.377648 6.540994
|
|
93 V 4.377648 6.540994
|
|
94 V 4.524421 7.059625
|
|
95 V 4.599962 6.465083
|
|
96 V 4.745991 5.340392
|
|
97 V 4.745991 5.340392
|
|
98 V 4.969934 5.667776
|
|
99 V 4.969934 5.667776
|
|
100 V 5.234984 6.438945
|
|
101 V 5.234984 6.438945
|
|
102 V 5.339847 7.152768
|
|
103 V 5.369597 6.705568
|
|
104 V 5.369597 6.705568
|
|
105 V 5.514306 6.810831
|
|
106 V 5.514306 6.810831
|
|
107 V 5.750609 7.258201
|
|
108 V 5.755599 7.078112
|
|
109 V 5.755599 7.078112
|
|
110 V 6.386986 9.577487
|
|
111 V 6.861286 8.194023
|
|
112 V 6.861286 8.194023
|
|
113 V 7.005976 10.995538
|
|
114 V 14.244592 33.235663
|
|
115 V 18.303098 43.132243
|
|
Total kinetic energy from orbitals= 9.269640637913D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 8.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1N1\LOOS\05-Apr-20
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19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174
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191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.
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01\State=1-SG\HF=-92.9092981\MP2=-93.2592781\MP3=-93.2583066\PUHF=-92.
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9092981\PMP2-0=-93.2592781\MP4SDQ=-93.2636612\CCSD=-93.2626167\CCSD(T)
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=-93.2810178\RMSD=3.485e-09\PG=C*V [C*(H1C1N1)]\\@
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I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY
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SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT
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THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS
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CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME
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TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE
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AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED
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THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT
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PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM!
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BEHOLD! THE OLD BOY BEAMED UPON ME.
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Job cpu time: 0 days 3 hours 33 minutes 22.7 seconds.
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File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Fri Apr 5 07:25:37 2019.
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