4339 lines
282 KiB
Plaintext
4339 lines
282 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=imidazole_CCSDT.inp
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Output=imidazole_CCSDT.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145073/Gau-5877.inp" -scrdir="/mnt/beegfs/tmpdir/1145073/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5878.
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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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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-----------------------------------
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#p CCSD(T)/cc-pvdz pop=full unit=au
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-----------------------------------
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1/20=1,38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=9,16=1,25=1,30=1/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Nov 3 17:09:46 2020, MaxMem= 0 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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---------
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imidazole
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---------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0.41663 2.06006 0.
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C -1.52618 -1.62343 0.
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C 1.0416 -1.93007 0.
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N -1.90346 0.94915 0.
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N 2.24215 0.38083 0.
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H 0.65502 4.07748 0.
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H -3.57501 1.84103 0.
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H -3.06364 -2.94559 0.
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H 2.08674 -3.67001 0.
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NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8 9
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IAtWgt= 12 12 12 14 14 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 2 2 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 17:09:47 2020, MaxMem= 33554432 cpu: 0.4
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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 0.220470 1.090138 0.000000
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2 6 0 -0.807622 -0.859083 0.000000
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3 6 0 0.551193 -1.021351 0.000000
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4 7 0 -1.007266 0.502268 0.000000
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5 7 0 1.186497 0.201529 0.000000
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6 1 0 0.346620 2.157711 0.000000
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7 1 0 -1.891811 0.974232 0.000000
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8 1 0 -1.621208 -1.558740 0.000000
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9 1 0 1.104255 -1.942086 0.000000
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.203732 0.000000
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3 C 2.137233 1.368470 0.000000
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4 N 1.361223 1.375913 2.179499 0.000000
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5 N 1.312568 2.258629 1.378059 2.214281 0.000000
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6 H 1.075000 3.230065 3.185638 2.138574 2.128859
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7 H 2.115459 2.129909 3.154461 1.002581 3.173807
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8 H 3.226195 1.073053 2.237882 2.150507 3.313873
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9 H 3.158395 2.197309 1.074072 3.230076 2.145192
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6 7 8 9
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6 H 0.000000
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7 H 2.532034 0.000000
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8 H 4.205277 2.547386 0.000000
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9 H 4.169214 4.181067 2.752290 0.000000
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Stoichiometry C3H4N2
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Framework group CS[SG(C3H4N2)]
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Deg. of freedom 15
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup 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 -1.086923 0.283061 0.000000
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2 6 0 1.116753 0.298788 0.000000
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3 6 0 0.635493 -0.982265 0.000000
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4 7 0 0.000000 1.102528 0.000000
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5 7 0 -0.742565 -0.983530 0.000000
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6 1 0 -2.092785 0.662358 0.000000
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7 1 0 -0.011951 2.105038 0.000000
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8 1 0 2.112331 0.699122 0.000000
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9 1 0 1.198418 -1.897003 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907
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Leave Link 202 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 130 were deleted.
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There are 71 symmetry adapted cartesian basis functions of A' symmetry.
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There are 24 symmetry adapted cartesian basis functions of A" symmetry.
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There are 66 symmetry adapted basis functions of A' symmetry.
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There are 24 symmetry adapted basis functions of A" symmetry.
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90 basis functions, 193 primitive gaussians, 95 cartesian basis functions
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18 alpha electrons 18 beta electrons
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nuclear repulsion energy 163.5043497211 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= 9 NActive= 9 NUniq= 9 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 1 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 17:09:48 2020, MaxMem= 33554432 cpu: 0.3
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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= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24
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NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24
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Leave Link 302 at Tue Nov 3 17:09:54 2020, MaxMem= 33554432 cpu: 5.3
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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 Tue Nov 3 17:09:56 2020, MaxMem= 33554432 cpu: 1.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -225.068833831062
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
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(A') (A') (A') (A") (A') (A') (A") (A")
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Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A')
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(A') (A') (A") (A') (A') (A') (A") (A') (A") (A')
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(A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
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(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
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(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
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(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
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(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
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(A') (A')
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The electronic state of the initial guess is 1-A'.
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Leave Link 401 at Tue Nov 3 17:10:06 2020, MaxMem= 33554432 cpu: 9.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Closed 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 ints in memory in symmetry-blocked form, NReq=12852297.
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IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 29088786
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LenX= 29088786 LenY= 29079320
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -224.670393360623
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DIIS: error= 4.05D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02
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ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
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IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.417 Goal= None Shift= 0.000
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GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -224.807674226835 Delta-E= -0.137280866212 Rises=F Damp=F
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DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -224.807674226835 IErMin= 2 ErrMin= 1.48D-02
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ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-02 BMatP= 1.99D-01
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IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
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Coeff-Com: 0.212D+00 0.788D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.181D+00 0.819D+00
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Gap= 0.507 Goal= None Shift= 0.000
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RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -224.832147794675 Delta-E= -0.024473567840 Rises=F Damp=F
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DIIS: error= 6.41D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03
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ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 2.91D-02
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IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
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Coeff-Com: -0.146D-01 0.214D+00 0.801D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.137D-01 0.200D+00 0.814D+00
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Gap= 0.489 Goal= None Shift= 0.000
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RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -224.835049819778 Delta-E= -0.002902025102 Rises=F Damp=F
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DIIS: error= 1.15D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -224.835049819778 IErMin= 4 ErrMin= 1.15D-03
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ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 3.16D-03
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IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02
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Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00
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Gap= 0.488 Goal= None Shift= 0.000
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RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -224.835310807345 Delta-E= -0.000260987568 Rises=F Damp=F
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DIIS: error= 6.83D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04
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ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 2.60D-04
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IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03
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Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01
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Gap= 0.489 Goal= None Shift= 0.000
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RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03
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Cycle 6 Pass 1 IDiag 1:
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E= -224.835347589860 Delta-E= -0.000036782514 Rises=F Damp=F
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DIIS: error= 2.35D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -224.835347589860 IErMin= 6 ErrMin= 2.35D-04
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ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.27D-05
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
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Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -224.835355240939 Delta-E= -0.000007651080 Rises=F Damp=F
|
|
DIIS: error= 8.02D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -224.835355240939 IErMin= 7 ErrMin= 8.02D-05
|
|
ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 2.34D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -224.835356505054 Delta-E= -0.000001264115 Rises=F Damp=F
|
|
DIIS: error= 3.93D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -224.835356505054 IErMin= 8 ErrMin= 3.93D-05
|
|
ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 3.10D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
|
|
Coeff-Com: 0.431D-01 0.119D+01
|
|
Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00
|
|
Coeff: 0.431D-01 0.119D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -224.835356708909 Delta-E= -0.000000203855 Rises=F Damp=F
|
|
DIIS: error= 4.28D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06
|
|
ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 6.16D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
|
|
Coeff-Com: -0.288D-01-0.101D+00 0.112D+01
|
|
Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01
|
|
Coeff: -0.288D-01-0.101D+00 0.112D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -224.835356713564 Delta-E= -0.000000004654 Rises=F Damp=F
|
|
DIIS: error= 1.96D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -224.835356713564 IErMin=10 ErrMin= 1.96D-06
|
|
ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 2.02D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
|
|
Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
|
|
Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01
|
|
Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F
|
|
DIIS: error= 4.80D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07
|
|
ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 3.75D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
|
|
Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
|
|
Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01
|
|
Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -224.835356714426 Delta-E= -0.000000000089 Rises=F Damp=F
|
|
DIIS: error= 1.18D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07
|
|
ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.66D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
|
|
Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
|
|
Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02
|
|
Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.89D-11 OVMax= 1.18D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -224.835356714430 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 5.94D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -224.835356714430 IErMin=13 ErrMin= 5.94D-08
|
|
ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 1.97D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
|
|
Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
|
|
Coeff-Com: 0.897D+00
|
|
Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03
|
|
Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00
|
|
Coeff: 0.897D+00
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-4.09D-12 OVMax= 2.73D-07
|
|
|
|
SCF Done: E(RHF) = -224.835356714 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.87D-08 -V/T= 2.0011
|
|
KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02
|
|
Leave Link 502 at Tue Nov 3 17:11:33 2020, MaxMem= 33554432 cpu: 86.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.02D-04
|
|
Largest core mixing into a valence orbital is 5.64D-05
|
|
Range of M.O.s used for correlation: 6 90
|
|
NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0
|
|
NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72
|
|
Leave Link 801 at Tue Nov 3 17:11:38 2020, MaxMem= 33554432 cpu: 4.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 13 LenV= 33202394
|
|
LASXX= 1843221 LTotXX= 1843221 LenRXX= 1843221
|
|
LTotAB= 1918603 MaxLAS= 5038800 LenRXY= 5038800
|
|
NonZer= 5165875 LenScr= 8257536 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 15139557
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 13.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3450153477D-01 E2= -0.9686119667D-01
|
|
alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00
|
|
beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01
|
|
ANorm= 0.1118136506D+01
|
|
E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03
|
|
Leave Link 804 at Tue Nov 3 17:15:57 2020, MaxMem= 33554432 cpu: 259.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using DD3R+UMP44R for 1st iteration, S=T.
|
|
Using DD4RQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13238300.
|
|
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= 4095 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= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.17974366D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2780407D+00 conv= 1.00D-05.
|
|
RLE energy= -0.7197466756
|
|
E3= -0.17398627D-01 EUMP3= -0.22557318526D+03
|
|
E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03
|
|
E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.71974604 E(Corr)= -225.55510276
|
|
NORM(A)= 0.11189098D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.1840030D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7429651825
|
|
DE(Corr)= -0.74074214 E(CORR)= -225.57609885 Delta=-2.10D-02
|
|
NORM(A)= 0.11291983D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.2063659D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7439294742
|
|
DE(Corr)= -0.74228847 E(CORR)= -225.57764518 Delta=-1.55D-03
|
|
NORM(A)= 0.11311174D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.4382649D-02 conv= 1.00D-05.
|
|
RLE energy= -0.7441193480
|
|
DE(Corr)= -0.74399944 E(CORR)= -225.57935615 Delta=-1.71D-03
|
|
NORM(A)= 0.11317023D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0604646D-02 conv= 1.00D-05.
|
|
RLE energy= -0.7442160584
|
|
DE(Corr)= -0.74417941 E(CORR)= -225.57953612 Delta=-1.80D-04
|
|
NORM(A)= 0.11318862D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.2198948D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7441889926
|
|
DE(Corr)= -0.74419805 E(CORR)= -225.57955477 Delta=-1.86D-05
|
|
NORM(A)= 0.11319051D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.8753264D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7441897461
|
|
DE(Corr)= -0.74420004 E(CORR)= -225.57955675 Delta=-1.99D-06
|
|
NORM(A)= 0.11319136D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 8.4482271D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7441949686
|
|
DE(Corr)= -0.74419659 E(CORR)= -225.57955331 Delta= 3.45D-06
|
|
NORM(A)= 0.11319192D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.0138974D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7441972256
|
|
DE(Corr)= -0.74419757 E(CORR)= -225.57955429 Delta=-9.83D-07
|
|
NORM(A)= 0.11319202D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.4264616D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7441982146
|
|
DE(Corr)= -0.74419800 E(CORR)= -225.57955471 Delta=-4.24D-07
|
|
NORM(A)= 0.11319213D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.1393299D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7441986916
|
|
DE(Corr)= -0.74419854 E(CORR)= -225.57955525 Delta=-5.38D-07
|
|
NORM(A)= 0.11319218D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.6813730D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7441988432
|
|
DE(Corr)= -0.74419875 E(CORR)= -225.57955547 Delta=-2.18D-07
|
|
NORM(A)= 0.11319221D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1200142D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7441988818
|
|
DE(Corr)= -0.74419885 E(CORR)= -225.57955556 Delta=-9.57D-08
|
|
NORM(A)= 0.11319222D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 182
|
|
NAB= 91 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.0987930D-06 conv= 1.00D-05.
|
|
RLE energy= -0.7441988883
|
|
DE(Corr)= -0.74419888 E(CORR)= -225.57955559 Delta=-3.01D-08
|
|
NORM(A)= 0.11319222D+01
|
|
CI/CC converged in 14 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.65D-02
|
|
IPart= 1 IA= 5 10.88% done.
|
|
IPart= 8 IA= 9 21.13% done.
|
|
IPart= 8 IA= 13 30.75% done.
|
|
IPart= 1 IA= 18 41.90% done.
|
|
IPart= 1 IA= 22 50.12% done.
|
|
IPart= 8 IA= 28 61.27% done.
|
|
IPart= 8 IA= 34 71.01% done.
|
|
IPart= 8 IA= 41 80.59% done.
|
|
IPart= 8 IA= 50 90.10% done.
|
|
Time for triples= 489.19 seconds.
|
|
T4(CCSD)= -0.31272282D-01
|
|
T5(CCSD)= 0.94851256D-03
|
|
CCSD(T)= -0.22560987936D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Nov 3 23:50:14 2020, MaxMem= 33554432 cpu: 23656.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
|
|
(A') (A') (A') (A") (A') (A') (A") (A")
|
|
Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A')
|
|
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A') (A') (A") (A') (A') (A") (A") (A')
|
|
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
|
(A") (A") (A') (A") (A') (A') (A') (A') (A') (A')
|
|
(A') (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
|
|
Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
|
|
Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
|
|
Alpha occ. eigenvalues -- -0.43065 -0.39305 -0.31668
|
|
Alpha virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669
|
|
Alpha virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263
|
|
Alpha virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618
|
|
Alpha virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234
|
|
Alpha virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337
|
|
Alpha virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796
|
|
Alpha virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160
|
|
Alpha virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640
|
|
Alpha virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114
|
|
Alpha virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629
|
|
Alpha virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850
|
|
Alpha virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880
|
|
Alpha virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126
|
|
Alpha virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775
|
|
Alpha virt. eigenvalues -- 3.52899 3.79953
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169
|
|
1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018
|
|
2 2S 0.00011 0.00013 0.01773 0.00011 0.00007
|
|
3 3S 0.00270 0.00277 -0.00188 0.00253 0.00230
|
|
4 4PX 0.00010 0.00001 0.00066 0.00015 0.00015
|
|
5 4PY 0.00012 0.00006 0.00047 0.00002 -0.00005
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00185 0.00146 0.00209 0.00248 0.00242
|
|
8 5PY 0.00008 -0.00119 -0.00042 -0.00143 -0.00050
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00006 0.00024 -0.00098 -0.00021 -0.00012
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00007 0.00048 0.00033 0.00016 -0.00007
|
|
14 6D-2 -0.00027 0.00035 -0.00024 0.00005 0.00004
|
|
15 2 C 1S 0.00006 0.00001 -0.00053 0.99661 -0.03463
|
|
16 2S 0.00007 -0.00001 0.00015 0.01806 -0.00085
|
|
17 3S 0.00388 -0.00230 0.00109 -0.00393 0.00185
|
|
18 4PX -0.00011 0.00005 -0.00019 -0.00063 -0.00001
|
|
19 4PY 0.00011 0.00018 0.00017 0.00089 0.00011
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00267 0.00190 -0.00138 -0.00134 0.00015
|
|
22 5PY -0.00006 0.00049 -0.00094 0.00083 -0.00125
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00002 -0.00003 -0.00009 -0.00090 0.00042
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00012 0.00010 0.00026 0.00059 -0.00015
|
|
28 6D-2 0.00024 -0.00006 -0.00003 0.00043 -0.00038
|
|
29 3 C 1S 0.00001 0.00007 -0.00019 0.03426 0.99665
|
|
30 2S 0.00007 0.00012 0.00022 0.00040 0.01809
|
|
31 3S -0.00224 0.00413 -0.00076 -0.00002 -0.00614
|
|
32 4PX -0.00009 -0.00007 -0.00025 -0.00008 -0.00041
|
|
33 4PY -0.00011 0.00001 0.00001 -0.00004 0.00001
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00108 -0.00202 -0.00057 0.00133 -0.00099
|
|
36 5PY -0.00144 0.00175 0.00013 0.00008 -0.00088
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00004 0.00008 0.00000 0.00033 -0.00081
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00002 -0.00052 0.00015 0.00029 -0.00030
|
|
42 6D-2 -0.00013 0.00000 0.00005 0.00038 -0.00045
|
|
43 4 N 1S 0.99722 0.00022 -0.00016 -0.00013 0.00004
|
|
44 2S 0.01753 -0.00021 0.00071 0.00077 0.00028
|
|
45 3S -0.00875 0.00027 -0.00334 -0.00371 -0.00144
|
|
46 4PX 0.00000 0.00008 -0.00009 0.00015 0.00000
|
|
47 4PY 0.00002 0.00009 -0.00018 -0.00015 -0.00010
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.00027 0.00042 0.00110 -0.00104 0.00071
|
|
50 5PY 0.00247 0.00022 0.00262 0.00250 0.00101
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00020 -0.00008 0.00045 0.00048 -0.00003
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00036 -0.00004 0.00011 0.00012 -0.00015
|
|
56 6D-2 0.00002 -0.00008 -0.00019 0.00026 -0.00010
|
|
57 5 N 1S -0.00024 0.99733 -0.00030 0.00002 -0.00016
|
|
58 2S -0.00014 0.01713 0.00054 0.00023 0.00067
|
|
59 3S 0.00013 -0.00924 -0.00222 -0.00139 -0.00255
|
|
60 4PX 0.00003 0.00126 -0.00005 0.00002 0.00015
|
|
61 4PY -0.00008 0.00190 0.00012 0.00006 -0.00007
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00020 -0.00194 -0.00069 0.00032 -0.00112
|
|
64 5PY -0.00031 -0.00222 -0.00121 -0.00090 -0.00080
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00006 -0.00025 0.00025 -0.00002 0.00034
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00007 -0.00012 0.00001 0.00006 -0.00015
|
|
70 6D-2 -0.00001 -0.00002 -0.00014 0.00013 -0.00008
|
|
71 6 H 1S -0.00006 0.00003 -0.00066 0.00018 0.00025
|
|
72 2S 0.00045 0.00045 0.00184 0.00097 0.00084
|
|
73 3PX -0.00011 0.00006 -0.00060 -0.00007 -0.00002
|
|
74 3PY -0.00012 0.00023 0.00018 0.00009 -0.00002
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.00061 -0.00014 -0.00024 -0.00014 -0.00021
|
|
77 2S 0.00000 0.00002 -0.00037 -0.00040 -0.00018
|
|
78 3PX 0.00001 -0.00004 -0.00023 0.00017 -0.00004
|
|
79 3PY 0.00073 0.00004 -0.00022 -0.00024 0.00006
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.00017 0.00011 -0.00090 0.00024
|
|
82 2S 0.00067 -0.00061 0.00064 0.00151 0.00007
|
|
83 3PX 0.00013 -0.00002 0.00004 0.00076 -0.00027
|
|
84 3PY -0.00013 0.00006 0.00008 0.00013 -0.00003
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00021 -0.00006 0.00023 0.00022 -0.00075
|
|
87 2S -0.00051 0.00063 0.00024 -0.00006 0.00118
|
|
88 3PX -0.00001 0.00024 -0.00002 -0.00019 0.00048
|
|
89 3PY -0.00003 0.00002 0.00005 0.00021 -0.00048
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607
|
|
1 1 C 1S -0.09843 -0.03350 0.10755 0.09073 0.03189
|
|
2 2S 0.19384 0.07383 -0.22012 -0.20262 -0.06651
|
|
3 3S 0.04400 0.03155 -0.15644 -0.13729 -0.02952
|
|
4 4PX 0.10126 -0.01712 -0.00682 0.00469 -0.02176
|
|
5 4PY -0.01526 -0.17459 -0.00465 -0.02371 -0.24816
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.01675 -0.00275 -0.04266 -0.00827 0.00989
|
|
8 5PY 0.01283 -0.03110 0.01098 -0.00471 -0.04861
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.01438 -0.00329 0.00927 0.00677 0.00249
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00301 -0.01564 0.01324 -0.01628 -0.01362
|
|
14 6D-2 0.00655 -0.03098 -0.00892 -0.00086 -0.01815
|
|
15 2 C 1S -0.07357 0.03364 -0.13456 0.07013 -0.04945
|
|
16 2S 0.14187 -0.06018 0.26995 -0.14865 0.10208
|
|
17 3S 0.03787 -0.02359 0.17461 -0.14482 0.07772
|
|
18 4PX -0.08751 0.03770 -0.02989 0.00727 0.00606
|
|
19 4PY 0.01193 -0.08737 -0.07120 0.05758 0.21832
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00803 -0.00172 -0.02244 0.01058 -0.00408
|
|
22 5PY 0.01226 -0.02089 -0.03524 0.03766 0.04188
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.01093 0.00444 -0.01089 0.00468 -0.00469
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00241 -0.00348 -0.00917 -0.01202 0.00797
|
|
28 6D-2 -0.01054 0.02321 0.00599 -0.00648 -0.01791
|
|
29 3 C 1S -0.05993 -0.06885 -0.11363 -0.03672 0.10845
|
|
30 2S 0.11715 0.13336 0.22602 0.07455 -0.22263
|
|
31 3S 0.06382 0.05443 0.14156 0.09331 -0.18702
|
|
32 4PX -0.05009 -0.10341 0.05059 -0.13366 -0.07609
|
|
33 4PY 0.05106 -0.00698 0.08487 -0.14764 0.05300
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.00064 -0.01331 0.00095 -0.03529 -0.02490
|
|
36 5PY 0.01347 0.00216 0.03866 -0.00260 -0.00786
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00893 -0.00967 -0.00879 -0.00306 0.00365
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00455 0.02261 -0.01163 0.02123 0.00387
|
|
42 6D-2 -0.00171 -0.00451 0.01089 -0.00280 -0.00260
|
|
43 4 N 1S -0.14238 0.12795 0.02703 -0.04896 0.00043
|
|
44 2S 0.28761 -0.26285 -0.05812 0.10136 0.00010
|
|
45 3S 0.26257 -0.23711 -0.04036 0.11125 -0.00898
|
|
46 4PX -0.00946 -0.02425 0.17769 0.04899 0.28150
|
|
47 4PY -0.06781 -0.03064 -0.04460 0.29735 0.01424
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.00546 -0.01345 0.07976 0.02322 0.15986
|
|
50 5PY -0.06116 0.01661 -0.01171 0.10256 0.00628
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.01114 0.00480 -0.00061 0.00265 -0.00043
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00119 -0.00286 -0.00018 -0.00913 -0.00021
|
|
56 6D-2 0.00194 0.00432 -0.01752 -0.00217 -0.01130
|
|
57 5 N 1S -0.08847 -0.14639 0.02910 -0.06470 -0.06038
|
|
58 2S 0.17668 0.29806 -0.06283 0.14020 0.13267
|
|
59 3S 0.16496 0.26971 -0.04564 0.16065 0.13898
|
|
60 4PX 0.03935 0.05106 0.10010 0.11655 -0.11886
|
|
61 4PY 0.07744 0.07061 -0.07650 -0.12973 0.07834
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.01536 0.02531 0.03958 0.04680 -0.06258
|
|
64 5PY 0.03187 0.02396 -0.02352 -0.06551 0.02565
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00875 -0.01097 -0.00013 -0.00002 0.00072
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.00386 0.00178 0.01717 0.01707 -0.01228
|
|
70 6D-2 0.00161 -0.00202 0.00626 0.00050 -0.00510
|
|
71 6 H 1S 0.03379 0.00925 -0.11304 -0.12548 -0.08565
|
|
72 2S -0.01141 0.00083 -0.02838 -0.02632 -0.01560
|
|
73 3PX 0.00767 -0.00122 -0.01443 -0.01190 -0.00977
|
|
74 3PY -0.00262 -0.00495 0.00553 0.00088 -0.00230
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.09099 -0.14029 -0.05967 0.28458 0.00829
|
|
77 2S 0.00730 -0.00933 -0.00489 0.05421 0.00106
|
|
78 3PX 0.00027 -0.00046 0.00362 0.00125 0.00563
|
|
79 3PY -0.01690 0.02419 0.00910 -0.03381 -0.00053
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.02467 -0.02801 0.11124 -0.06994 0.12382
|
|
82 2S -0.00851 0.00177 0.02030 -0.01616 0.03348
|
|
83 3PX -0.00629 0.00670 -0.01345 0.00686 -0.01347
|
|
84 3PY -0.00103 -0.00045 -0.00664 0.00078 -0.00042
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.01677 0.03724 0.09055 0.08048 -0.19213
|
|
87 2S -0.00082 0.00311 0.01678 0.02739 -0.04192
|
|
88 3PX -0.00305 -0.00699 -0.00420 -0.00782 0.00987
|
|
89 3PY 0.00242 0.00331 0.01219 0.00512 -0.01845
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O O O
|
|
Eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519
|
|
1 1 C 1S 0.04999 -0.00760 0.00380 0.00000 -0.01234
|
|
2 2S -0.09989 0.01162 0.00020 0.00000 0.04092
|
|
3 3S -0.11513 0.05108 -0.00705 0.00000 0.04850
|
|
4 4PX 0.25873 -0.09086 0.26623 0.00000 0.17942
|
|
5 4PY 0.01954 0.17855 0.08402 0.00000 -0.21395
|
|
6 4PZ 0.00000 0.00000 0.00000 0.24300 0.00000
|
|
7 5PX 0.05401 -0.02770 0.09293 0.00000 0.07909
|
|
8 5PY -0.01023 0.04826 0.01234 0.00000 -0.09229
|
|
9 5PZ 0.00000 0.00000 0.00000 0.12312 0.00000
|
|
10 6D 0 -0.00507 0.00340 -0.00443 0.00000 -0.00124
|
|
11 6D+1 0.00000 0.00000 0.00000 0.02751 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.00197 0.00000
|
|
13 6D+2 0.01975 0.02435 -0.00971 0.00000 -0.01993
|
|
14 6D-2 0.00714 0.00601 0.02087 0.00000 0.01694
|
|
15 2 C 1S 0.05113 0.00691 -0.01347 0.00000 0.02481
|
|
16 2S -0.09942 -0.01570 0.01783 0.00000 -0.05799
|
|
17 3S -0.10907 -0.01692 0.04198 0.00000 -0.07404
|
|
18 4PX -0.22299 -0.01356 0.34226 0.00000 0.00671
|
|
19 4PY 0.01056 0.31858 0.05481 0.00000 0.06618
|
|
20 4PZ 0.00000 0.00000 0.00000 0.20481 0.00000
|
|
21 5PX -0.05627 0.00075 0.11799 0.00000 0.00621
|
|
22 5PY -0.00118 0.10894 0.02859 0.00000 0.01741
|
|
23 5PZ 0.00000 0.00000 0.00000 0.10341 0.00000
|
|
24 6D 0 -0.00377 -0.00375 0.00380 0.00000 -0.00119
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.02335 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00190 0.00000
|
|
27 6D+2 0.01856 0.02164 0.01832 0.00000 -0.00426
|
|
28 6D-2 -0.00874 -0.02215 0.02743 0.00000 -0.02245
|
|
29 3 C 1S 0.01833 0.00969 0.02840 0.00000 -0.00271
|
|
30 2S -0.03092 -0.02344 -0.06527 0.00000 -0.00570
|
|
31 3S -0.04474 0.00291 -0.05479 0.00000 0.00122
|
|
32 4PX -0.13540 -0.10768 -0.08507 0.00000 0.28514
|
|
33 4PY 0.05028 -0.30249 -0.05290 0.00000 -0.23813
|
|
34 4PZ 0.00000 0.00000 0.00000 0.16073 0.00000
|
|
35 5PX -0.03789 -0.04162 -0.02453 0.00000 0.11818
|
|
36 5PY 0.01491 -0.09488 -0.00861 0.00000 -0.08460
|
|
37 5PZ 0.00000 0.00000 0.00000 0.08066 0.00000
|
|
38 6D 0 -0.00400 0.00126 -0.00252 0.00000 0.00440
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.00981 0.00000
|
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40 6D-1 0.00000 0.00000 0.00000 0.01550 0.00000
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41 6D+2 0.00481 0.01195 0.02261 0.00000 -0.02051
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42 6D-2 -0.01052 -0.00095 0.00822 0.00000 -0.02307
|
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43 4 N 1S -0.02333 -0.01206 0.00447 0.00000 -0.02035
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44 2S 0.05479 0.03281 -0.00962 0.00000 0.04792
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45 3S 0.08467 0.04799 -0.01586 0.00000 0.07136
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46 4PX -0.00984 0.11731 -0.30121 0.00000 0.01614
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47 4PY -0.24153 -0.24273 -0.02554 0.00000 -0.06390
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48 4PZ 0.00000 0.00000 0.00000 0.37699 0.00000
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49 5PX -0.01003 0.07099 -0.16286 0.00000 0.02171
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50 5PY -0.10662 -0.10137 -0.00645 0.00000 -0.03038
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51 5PZ 0.00000 0.00000 0.00000 0.26013 0.00000
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52 6D 0 -0.00070 0.00004 -0.00007 0.00000 0.00192
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53 6D+1 0.00000 0.00000 0.00000 -0.00189 0.00000
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54 6D-1 0.00000 0.00000 0.00000 -0.01374 0.00000
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55 6D+2 -0.00251 0.02308 0.00673 0.00000 -0.00639
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56 6D-2 0.00113 -0.00218 0.01764 0.00000 0.00572
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57 5 N 1S 0.01006 -0.01346 -0.01854 0.00000 0.00856
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58 2S -0.01984 0.03399 0.04266 0.00000 -0.01612
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59 3S -0.03831 0.04988 0.04612 0.00000 -0.04729
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60 4PX 0.12801 0.06854 0.08182 0.00000 -0.25025
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61 4PY 0.01186 -0.21883 -0.01330 0.00000 0.16568
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62 4PZ 0.00000 0.00000 0.00000 0.19749 0.00000
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63 5PX 0.06354 0.02371 0.04216 0.00000 -0.11649
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64 5PY 0.01061 -0.11947 -0.01455 0.00000 0.06581
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65 5PZ 0.00000 0.00000 0.00000 0.11959 0.00000
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66 6D 0 -0.00253 0.00343 0.00096 0.00000 0.00052
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67 6D+1 0.00000 0.00000 0.00000 0.00820 0.00000
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68 6D-1 0.00000 0.00000 0.00000 0.01755 0.00000
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69 6D+2 0.00309 0.01505 -0.00209 0.00000 -0.02584
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70 6D-2 0.01205 -0.01142 0.00900 0.00000 -0.01193
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71 6 H 1S -0.23308 0.13663 -0.19420 0.00000 -0.19466
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72 2S -0.05562 0.04903 -0.06469 0.00000 -0.07177
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73 3PX -0.02140 0.01104 -0.01143 0.00000 -0.01088
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74 3PY 0.01105 0.00192 0.00633 0.00000 0.00138
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75 3PZ 0.00000 0.00000 0.00000 0.00973 0.00000
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76 7 H 1S -0.15518 -0.21976 -0.03162 0.00000 -0.02717
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77 2S -0.03478 -0.08210 -0.01334 0.00000 -0.00721
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78 3PX -0.00018 0.00320 -0.01090 0.00000 -0.00019
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79 3PY 0.01620 0.01654 0.00151 0.00000 0.00253
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80 3PZ 0.00000 0.00000 0.00000 0.01493 0.00000
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81 8 H 1S -0.21269 0.07486 0.31460 0.00000 -0.02088
|
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82 2S -0.05003 0.02810 0.11362 0.00000 -0.01037
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83 3PX 0.01875 -0.00702 -0.01892 0.00000 -0.00097
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84 3PY 0.01105 0.00682 -0.00822 0.00000 0.00333
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85 3PZ 0.00000 0.00000 0.00000 0.00826 0.00000
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86 9 H 1S -0.09908 0.15120 -0.04868 0.00000 0.31300
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87 2S -0.02057 0.05596 -0.01663 0.00000 0.11587
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88 3PX 0.00374 -0.00969 -0.00200 0.00000 -0.00843
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89 3PY -0.01029 0.00773 -0.00524 0.00000 0.01884
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90 3PZ 0.00000 0.00000 0.00000 0.00614 0.00000
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16 17 18 19 20
|
|
O O O V V
|
|
Eigenvalues -- -0.43065 -0.39305 -0.31668 0.17237 0.18376
|
|
1 1 C 1S -0.03439 0.00000 0.00000 0.02253 0.00000
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2 2S 0.09441 0.00000 0.00000 -0.01686 0.00000
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3 3S 0.02308 0.00000 0.00000 -0.62314 0.00000
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4 4PX -0.01593 0.00000 0.00000 0.09845 0.00000
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5 4PY -0.13037 0.00000 0.00000 -0.00400 0.00000
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6 4PZ 0.00000 0.10135 -0.30707 0.00000 0.33468
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7 5PX -0.03860 0.00000 0.00000 0.17297 0.00000
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8 5PY 0.03276 0.00000 0.00000 -0.10569 0.00000
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9 5PZ 0.00000 0.08489 -0.26812 0.00000 0.59923
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10 6D 0 0.00088 0.00000 0.00000 0.00921 0.00000
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11 6D+1 0.00000 -0.00482 -0.00996 0.00000 -0.01855
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12 6D-1 0.00000 -0.04539 0.00419 0.00000 -0.00179
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13 6D+2 0.01324 0.00000 0.00000 -0.00702 0.00000
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14 6D-2 -0.04162 0.00000 0.00000 0.00115 0.00000
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15 2 C 1S 0.02611 0.00000 0.00000 0.02039 0.00000
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16 2S -0.06015 0.00000 0.00000 -0.00931 0.00000
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17 3S -0.11886 0.00000 0.00000 -0.60097 0.00000
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18 4PX 0.05466 0.00000 0.00000 -0.10539 0.00000
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19 4PY 0.15001 0.00000 0.00000 -0.01156 0.00000
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20 4PZ 0.00000 -0.06633 0.36298 0.00000 0.29764
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21 5PX 0.00629 0.00000 0.00000 -0.21029 0.00000
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22 5PY 0.10283 0.00000 0.00000 -0.13648 0.00000
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23 5PZ 0.00000 -0.05685 0.31511 0.00000 0.60104
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24 6D 0 -0.00128 0.00000 0.00000 0.00781 0.00000
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25 6D+1 0.00000 0.01185 -0.00834 0.00000 0.01703
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26 6D-1 0.00000 -0.02584 -0.02270 0.00000 -0.00281
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27 6D+2 0.00156 0.00000 0.00000 -0.00708 0.00000
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28 6D-2 0.00173 0.00000 0.00000 0.00062 0.00000
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29 3 C 1S -0.02536 0.00000 0.00000 0.01845 0.00000
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30 2S 0.06221 0.00000 0.00000 -0.02308 0.00000
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31 3S 0.05334 0.00000 0.00000 -0.24335 0.00000
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32 4PX -0.16458 0.00000 0.00000 0.00095 0.00000
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33 4PY -0.11019 0.00000 0.00000 0.02447 0.00000
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34 4PZ 0.00000 0.21553 0.30781 0.00000 -0.16934
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35 5PX 0.01312 0.00000 0.00000 -0.05599 0.00000
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36 5PY -0.02477 0.00000 0.00000 0.05046 0.00000
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37 5PZ 0.00000 0.17235 0.24008 0.00000 -0.37172
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38 6D 0 -0.00439 0.00000 0.00000 0.00289 0.00000
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39 6D+1 0.00000 -0.02789 0.01607 0.00000 0.02878
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40 6D-1 0.00000 0.00282 0.02560 0.00000 0.02301
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41 6D+2 0.01041 0.00000 0.00000 -0.00563 0.00000
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42 6D-2 -0.03488 0.00000 0.00000 -0.00634 0.00000
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43 4 N 1S 0.02177 0.00000 0.00000 0.06143 0.00000
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44 2S -0.04935 0.00000 0.00000 -0.08257 0.00000
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45 3S -0.09390 0.00000 0.00000 -0.77169 0.00000
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46 4PX 0.10252 0.00000 0.00000 -0.00512 0.00000
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47 4PY 0.07623 0.00000 0.00000 -0.18553 0.00000
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48 4PZ 0.00000 -0.37343 -0.10018 0.00000 -0.30327
|
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49 5PX 0.07759 0.00000 0.00000 -0.00650 0.00000
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50 5PY 0.02263 0.00000 0.00000 -0.60960 0.00000
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51 5PZ 0.00000 -0.33732 -0.10143 0.00000 -0.53779
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52 6D 0 -0.00146 0.00000 0.00000 0.00430 0.00000
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53 6D+1 0.00000 -0.00477 0.02632 0.00000 -0.00156
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54 6D-1 0.00000 0.00119 -0.00144 0.00000 -0.01740
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55 6D+2 0.00038 0.00000 0.00000 0.00322 0.00000
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56 6D-2 0.00307 0.00000 0.00000 0.00002 0.00000
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57 5 N 1S 0.07246 0.00000 0.00000 0.00355 0.00000
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58 2S -0.16939 0.00000 0.00000 -0.00637 0.00000
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59 3S -0.23117 0.00000 0.00000 -0.01958 0.00000
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60 4PX 0.32405 0.00000 0.00000 -0.03467 0.00000
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61 4PY 0.38541 0.00000 0.00000 -0.03056 0.00000
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62 4PZ 0.00000 0.37869 -0.12798 0.00000 -0.15887
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63 5PX 0.26198 0.00000 0.00000 -0.07078 0.00000
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64 5PY 0.31387 0.00000 0.00000 -0.04801 0.00000
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65 5PZ 0.00000 0.29337 -0.10686 0.00000 -0.24746
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66 6D 0 -0.01846 0.00000 0.00000 0.00333 0.00000
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67 6D+1 0.00000 0.01683 0.01425 0.00000 -0.02189
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68 6D-1 0.00000 0.01997 -0.01874 0.00000 0.01392
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69 6D+2 -0.00324 0.00000 0.00000 -0.00319 0.00000
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70 6D-2 0.01137 0.00000 0.00000 0.00506 0.00000
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71 6 H 1S 0.07213 0.00000 0.00000 -0.00358 0.00000
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72 2S 0.00942 0.00000 0.00000 0.60269 0.00000
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73 3PX -0.00071 0.00000 0.00000 0.01338 0.00000
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74 3PY -0.00600 0.00000 0.00000 0.00086 0.00000
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|
75 3PZ 0.00000 0.00398 -0.01112 0.00000 0.02450
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|
76 7 H 1S 0.05303 0.00000 0.00000 0.07395 0.00000
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77 2S 0.02333 0.00000 0.00000 1.48428 0.00000
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|
78 3PX 0.00512 0.00000 0.00000 -0.00039 0.00000
|
|
79 3PY -0.00304 0.00000 0.00000 -0.02701 0.00000
|
|
80 3PZ 0.00000 -0.01761 -0.00492 0.00000 -0.02090
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81 8 H 1S 0.06693 0.00000 0.00000 0.00380 0.00000
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|
82 2S 0.04430 0.00000 0.00000 0.65518 0.00000
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|
83 3PX -0.00315 0.00000 0.00000 -0.01404 0.00000
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|
84 3PY 0.00088 0.00000 0.00000 0.00106 0.00000
|
|
85 3PZ 0.00000 -0.00242 0.01465 0.00000 0.02130
|
|
86 9 H 1S 0.07481 0.00000 0.00000 0.02577 0.00000
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|
87 2S 0.02153 0.00000 0.00000 0.27233 0.00000
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88 3PX -0.00778 0.00000 0.00000 -0.00063 0.00000
|
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89 3PY -0.00357 0.00000 0.00000 0.00180 0.00000
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|
90 3PZ 0.00000 0.00825 0.01224 0.00000 -0.00976
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.22242 0.22876 0.23669 0.24560 0.37392
|
|
1 1 C 1S -0.02367 0.07622 0.00000 -0.00994 0.00160
|
|
2 2S 0.04174 -0.09892 0.00000 0.02608 0.04313
|
|
3 3S 0.63596 -1.09927 0.00000 0.18784 -0.21817
|
|
4 4PX -0.12036 0.12965 0.00000 -0.03590 0.02480
|
|
5 4PY 0.03818 -0.08571 0.00000 0.03127 0.05297
|
|
6 4PZ 0.00000 0.00000 0.21095 0.00000 0.00000
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|
7 5PX -0.78892 0.95525 0.00000 -0.39301 -0.25100
|
|
8 5PY 0.11861 -0.40411 0.00000 0.35309 0.96247
|
|
9 5PZ 0.00000 0.00000 0.45930 0.00000 0.00000
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10 6D 0 -0.00179 -0.00541 0.00000 0.00341 -0.00020
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11 6D+1 0.00000 0.00000 -0.00244 0.00000 0.00000
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12 6D-1 0.00000 0.00000 0.04277 0.00000 0.00000
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13 6D+2 0.01357 -0.00039 0.00000 -0.00348 0.01622
|
|
14 6D-2 -0.00570 0.01214 0.00000 -0.01674 -0.00592
|
|
15 2 C 1S 0.06045 0.03383 0.00000 -0.03591 0.03103
|
|
16 2S -0.09603 -0.03367 0.00000 0.08788 -0.00514
|
|
17 3S -0.99871 -0.34123 0.00000 -0.26623 -1.12584
|
|
18 4PX -0.16142 -0.01856 0.00000 0.02718 0.08359
|
|
19 4PY -0.08434 -0.05073 0.00000 0.01407 -0.02367
|
|
20 4PZ 0.00000 0.00000 -0.20962 0.00000 0.00000
|
|
21 5PX -1.24537 -0.19109 0.00000 1.07208 0.73870
|
|
22 5PY -0.50297 -0.32351 0.00000 0.23679 -0.82829
|
|
23 5PZ 0.00000 0.00000 -0.52711 0.00000 0.00000
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|
24 6D 0 -0.00347 -0.00250 0.00000 0.01900 0.00926
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|
25 6D+1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.04034 0.00000 0.00000
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27 6D+2 -0.00674 0.01087 0.00000 0.00445 -0.01172
|
|
28 6D-2 -0.01268 -0.00421 0.00000 0.01263 -0.01562
|
|
29 3 C 1S 0.00291 0.03325 0.00000 0.06921 0.04309
|
|
30 2S 0.01645 -0.01080 0.00000 -0.12856 -0.04012
|
|
31 3S -0.76813 -0.80861 0.00000 -0.65230 -0.90386
|
|
32 4PX -0.04011 -0.02757 0.00000 -0.10188 0.12264
|
|
33 4PY 0.08122 0.06195 0.00000 0.14896 -0.04937
|
|
34 4PZ 0.00000 0.00000 0.33205 0.00000 0.00000
|
|
35 5PX 0.08795 -0.01082 0.00000 -0.98491 0.98271
|
|
36 5PY 0.08445 0.11105 0.00000 1.48860 0.05413
|
|
37 5PZ 0.00000 0.00000 0.73089 0.00000 0.00000
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38 6D 0 0.00984 0.00479 0.00000 -0.01187 -0.00237
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39 6D+1 0.00000 0.00000 0.02158 0.00000 0.00000
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40 6D-1 0.00000 0.00000 -0.00848 0.00000 0.00000
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41 6D+2 -0.00603 0.00799 0.00000 0.00903 0.00619
|
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42 6D-2 0.00231 0.00005 0.00000 0.01650 0.00823
|
|
43 4 N 1S -0.01804 -0.04861 0.00000 0.01345 -0.03778
|
|
44 2S 0.02994 0.08497 0.00000 -0.07165 0.02314
|
|
45 3S 0.18161 0.47097 0.00000 0.29194 0.81590
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|
46 4PX 0.02429 -0.00744 0.00000 -0.00585 0.19190
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47 4PY 0.02992 0.05429 0.00000 0.02916 -0.08139
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|
48 4PZ 0.00000 0.00000 -0.01849 0.00000 0.00000
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49 5PX 0.01989 0.00367 0.00000 0.14775 0.83861
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50 5PY 0.20557 0.44560 0.00000 -0.16983 -0.58913
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51 5PZ 0.00000 0.00000 -0.02227 0.00000 0.00000
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52 6D 0 -0.00123 -0.00193 0.00000 -0.00781 -0.01372
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53 6D+1 0.00000 0.00000 -0.02966 0.00000 0.00000
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54 6D-1 0.00000 0.00000 -0.00169 0.00000 0.00000
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55 6D+2 -0.00982 -0.02060 0.00000 0.00109 0.00738
|
|
56 6D-2 0.00551 -0.00480 0.00000 -0.00900 -0.00700
|
|
57 5 N 1S 0.00406 -0.00798 0.00000 -0.00381 -0.09648
|
|
58 2S -0.03489 0.02808 0.00000 0.03367 0.05599
|
|
59 3S 0.19205 -0.08088 0.00000 -0.19239 1.99011
|
|
60 4PX -0.01115 0.02152 0.00000 0.04153 0.12737
|
|
61 4PY -0.03197 0.03934 0.00000 0.00594 -0.02228
|
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62 4PZ 0.00000 0.00000 -0.35186 0.00000 0.00000
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|
63 5PX 0.15546 -0.00815 0.00000 -0.10914 0.53679
|
|
64 5PY -0.05990 -0.04790 0.00000 -0.04277 0.29930
|
|
65 5PZ 0.00000 0.00000 -0.62960 0.00000 0.00000
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|
66 6D 0 -0.00138 -0.00103 0.00000 0.00341 -0.02150
|
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67 6D+1 0.00000 0.00000 0.00418 0.00000 0.00000
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68 6D-1 0.00000 0.00000 -0.00659 0.00000 0.00000
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69 6D+2 0.00883 0.00139 0.00000 -0.00974 -0.00438
|
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70 6D-2 0.00036 0.00751 0.00000 0.00362 0.00256
|
|
71 6 H 1S 0.01409 0.03763 0.00000 0.00151 0.11061
|
|
72 2S -1.23977 1.98656 0.00000 -0.63611 -0.37855
|
|
73 3PX -0.01661 0.01556 0.00000 -0.00698 -0.00204
|
|
74 3PY 0.00633 -0.00895 0.00000 0.00166 0.00896
|
|
75 3PZ 0.00000 0.00000 0.01828 0.00000 0.00000
|
|
76 7 H 1S -0.01553 -0.04418 0.00000 0.04039 -0.00163
|
|
77 2S -0.37164 -0.88837 0.00000 0.15280 0.38218
|
|
78 3PX 0.00919 -0.00594 0.00000 -0.01108 -0.00787
|
|
79 3PY 0.01004 0.02116 0.00000 0.00547 -0.00526
|
|
80 3PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
|
|
81 8 H 1S 0.00876 0.02399 0.00000 -0.02611 -0.06431
|
|
82 2S 2.17673 0.63207 0.00000 -1.12924 -0.04830
|
|
83 3PX -0.02207 -0.00011 0.00000 0.00108 -0.00899
|
|
84 3PY -0.01018 -0.00523 0.00000 0.00246 -0.02175
|
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85 3PZ 0.00000 0.00000 -0.01739 0.00000 0.00000
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86 9 H 1S -0.02523 -0.00499 0.00000 0.02168 -0.01385
|
|
87 2S 0.44176 0.60165 0.00000 2.48367 -0.24689
|
|
88 3PX -0.00800 -0.00251 0.00000 -0.01171 0.01776
|
|
89 3PY 0.00960 0.01007 0.00000 0.02066 0.01668
|
|
90 3PZ 0.00000 0.00000 0.02405 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.39358 0.44767 0.46263 0.59487 0.62450
|
|
1 1 C 1S -0.00588 0.05419 -0.08194 0.01399 0.01930
|
|
2 2S 0.05885 -0.01703 -0.05583 -0.16053 -0.23407
|
|
3 3S 0.06971 -1.93435 2.67086 -0.04275 -0.28386
|
|
4 4PX -0.05688 -0.13420 0.05896 -0.20789 -0.21463
|
|
5 4PY -0.14368 -0.15543 -0.04575 -0.13072 0.00630
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.76228 -0.93327 2.19491 -0.32510 -0.11124
|
|
8 5PY -1.56884 1.66548 0.31264 -0.94487 0.71301
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 6D 0 -0.00121 0.00605 0.00341 0.01371 0.02067
|
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11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 6D+2 0.02347 0.04205 -0.00121 -0.06570 -0.10130
|
|
14 6D-2 -0.02248 0.02901 0.02665 0.07780 0.08492
|
|
15 2 C 1S 0.00968 -0.06350 -0.01904 -0.10800 0.07496
|
|
16 2S -0.00483 0.13991 -0.12785 -0.13100 -0.14012
|
|
17 3S 0.05938 2.36576 1.67349 3.15359 -2.75148
|
|
18 4PX 0.10776 -0.15048 0.07294 0.03871 0.01605
|
|
19 4PY -0.12434 -0.00423 -0.07222 0.15997 0.27537
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.82346 -0.83792 -0.46348 -2.51777 2.19542
|
|
22 5PY -1.00826 -2.10272 -1.96171 -0.67412 0.21049
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00530 -0.03461 0.00664 0.08004 0.04732
|
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25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 6D+2 0.02303 0.02107 -0.01475 -0.02895 -0.04556
|
|
28 6D-2 0.01827 0.06214 -0.02869 -0.08609 -0.01054
|
|
29 3 C 1S 0.01248 0.02752 0.04095 0.06435 -0.11475
|
|
30 2S 0.01306 0.08247 -0.13191 -0.08551 0.01523
|
|
31 3S -0.65451 -1.94023 -1.70436 -3.05247 2.96461
|
|
32 4PX -0.11196 -0.10712 0.04565 -0.20445 -0.18804
|
|
33 4PY -0.10755 -0.08894 -0.11900 -0.23901 -0.09664
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.47512 -1.27337 -0.86798 1.58293 -1.29997
|
|
36 5PY -0.30308 -2.08705 -1.66703 -1.44932 1.94761
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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38 6D 0 0.00127 0.00603 0.04272 0.07394 0.08796
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6D+2 0.00433 -0.01239 0.06921 0.01111 0.05626
|
|
42 6D-2 -0.00123 -0.02918 0.03582 0.06290 0.04259
|
|
43 4 N 1S -0.06983 -0.01889 0.05026 0.00970 -0.05812
|
|
44 2S 0.02889 0.02104 0.01424 0.02612 0.08765
|
|
45 3S 1.78332 0.38016 -1.65808 -0.96221 1.13430
|
|
46 4PX -0.00173 -0.04543 0.22163 -0.21597 0.06202
|
|
47 4PY -0.14998 -0.02550 0.04808 0.02072 -0.02940
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.07450 -0.06565 1.17461 -1.10946 0.59061
|
|
50 5PY -0.68993 -0.26842 1.06232 0.56253 -0.54421
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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52 6D 0 -0.02295 -0.01721 0.04401 0.05896 0.03128
|
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53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D+2 -0.03402 -0.01209 -0.00303 0.04050 0.06888
|
|
56 6D-2 0.00985 -0.05473 -0.00734 -0.02546 -0.03734
|
|
57 5 N 1S 0.06414 -0.02968 0.05702 -0.02322 0.03915
|
|
58 2S -0.05672 -0.05430 -0.01371 0.01470 -0.04584
|
|
59 3S -1.24540 1.32974 -1.44585 0.84838 -0.89468
|
|
60 4PX 0.09158 -0.13418 0.03944 0.14270 -0.13537
|
|
61 4PY -0.06809 0.12350 -0.03893 0.01833 0.13261
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 5PX 0.36935 -0.56192 -0.32181 0.94769 -1.02468
|
|
64 5PY -0.35694 1.21860 -0.47145 -0.12366 0.24206
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 6D 0 -0.00353 -0.03651 0.03656 -0.01069 0.02018
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67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 6D+2 0.01851 -0.03555 -0.02890 0.04349 0.03087
|
|
70 6D-2 -0.00195 -0.02332 -0.01289 -0.02084 -0.01984
|
|
71 6 H 1S 0.07617 0.03640 -0.12803 -0.14691 -0.26002
|
|
72 2S -0.27128 -0.53831 0.68723 0.11622 -0.03836
|
|
73 3PX -0.01808 -0.00165 0.00483 0.03573 0.05826
|
|
74 3PY -0.02175 -0.00782 -0.00143 -0.03530 -0.02998
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.15730 0.08992 -0.06460 -0.28082 -0.36094
|
|
77 2S 0.65466 0.05820 -0.33523 0.08517 0.52690
|
|
78 3PX 0.01083 -0.06649 -0.01166 -0.03675 -0.04406
|
|
79 3PY 0.03163 0.00700 -0.00170 -0.04752 -0.07860
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.10234 0.14767 -0.11344 -0.43299 0.02542
|
|
82 2S -0.39438 0.69789 0.61764 1.18989 -0.81749
|
|
83 3PX 0.01840 0.02519 -0.00903 -0.07381 -0.01520
|
|
84 3PY -0.01753 0.01542 -0.00816 -0.04969 -0.00314
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 9 H 1S -0.05237 0.10498 -0.13732 -0.05951 -0.36717
|
|
87 2S -0.02759 -0.57740 -0.46433 -0.57787 1.07822
|
|
88 3PX -0.01058 0.00106 -0.01459 -0.02750 -0.02778
|
|
89 3PY -0.00175 -0.00746 0.02925 0.02751 0.07553
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.67719 0.68158 0.71618 0.72735 0.76762
|
|
1 1 C 1S -0.03477 0.00000 0.05401 0.00000 -0.04578
|
|
2 2S -0.31116 0.00000 0.27296 0.00000 0.54851
|
|
3 3S 1.44414 0.00000 -0.91921 0.00000 -1.16944
|
|
4 4PX -0.12207 0.00000 0.32489 0.00000 0.31742
|
|
5 4PY 0.16875 0.00000 0.09026 0.00000 0.34435
|
|
6 4PZ 0.00000 -0.62611 0.00000 -0.77921 0.00000
|
|
7 5PX 0.93599 0.00000 -0.56977 0.00000 -1.12731
|
|
8 5PY -0.42846 0.00000 0.31666 0.00000 -0.25282
|
|
9 5PZ 0.00000 0.70707 0.00000 0.99249 0.00000
|
|
10 6D 0 0.01571 0.00000 -0.09078 0.00000 0.09943
|
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11 6D+1 0.00000 -0.03455 0.00000 -0.06030 0.00000
|
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12 6D-1 0.00000 0.00610 0.00000 0.01259 0.00000
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|
13 6D+2 0.01168 0.00000 0.07278 0.00000 -0.17546
|
|
14 6D-2 -0.03365 0.00000 -0.09328 0.00000 -0.04330
|
|
15 2 C 1S 0.00163 0.00000 -0.03051 0.00000 -0.03422
|
|
16 2S 0.14224 0.00000 -0.23654 0.00000 0.48581
|
|
17 3S -0.51481 0.00000 0.09581 0.00000 -0.32511
|
|
18 4PX -0.30103 0.00000 0.06456 0.00000 -0.25136
|
|
19 4PY 0.47000 0.00000 0.31668 0.00000 0.16276
|
|
20 4PZ 0.00000 -0.58272 0.00000 0.49501 0.00000
|
|
21 5PX 0.05523 0.00000 -0.11164 0.00000 0.69766
|
|
22 5PY -0.42820 0.00000 -0.08913 0.00000 -0.53466
|
|
23 5PZ 0.00000 0.60036 0.00000 -0.58354 0.00000
|
|
24 6D 0 0.01968 0.00000 0.08998 0.00000 0.02347
|
|
25 6D+1 0.00000 0.05437 0.00000 -0.06731 0.00000
|
|
26 6D-1 0.00000 0.06149 0.00000 -0.04102 0.00000
|
|
27 6D+2 0.09149 0.00000 -0.02515 0.00000 -0.18725
|
|
28 6D-2 0.09797 0.00000 -0.02437 0.00000 0.03575
|
|
29 3 C 1S 0.00622 0.00000 -0.05080 0.00000 -0.00753
|
|
30 2S -0.04999 0.00000 -0.39146 0.00000 0.19412
|
|
31 3S -0.23867 0.00000 1.18975 0.00000 -0.32326
|
|
32 4PX -0.17746 0.00000 0.10513 0.00000 -0.01526
|
|
33 4PY -0.10980 0.00000 -0.24905 0.00000 0.08707
|
|
34 4PZ 0.00000 -0.46290 0.00000 0.32265 0.00000
|
|
35 5PX 0.70433 0.00000 -0.74065 0.00000 -0.35312
|
|
36 5PY 0.52582 0.00000 0.68690 0.00000 -0.52328
|
|
37 5PZ 0.00000 0.37618 0.00000 -0.33985 0.00000
|
|
38 6D 0 0.01366 0.00000 0.08313 0.00000 -0.01664
|
|
39 6D+1 0.00000 -0.01178 0.00000 -0.01448 0.00000
|
|
40 6D-1 0.00000 -0.09350 0.00000 0.08458 0.00000
|
|
41 6D+2 -0.06308 0.00000 0.03888 0.00000 -0.03527
|
|
42 6D-2 -0.12409 0.00000 -0.00724 0.00000 -0.00566
|
|
43 4 N 1S 0.06398 0.00000 0.03556 0.00000 0.02972
|
|
44 2S -0.20372 0.00000 -0.08931 0.00000 -0.24617
|
|
45 3S -0.34623 0.00000 0.14458 0.00000 1.47167
|
|
46 4PX 0.03237 0.00000 -0.14089 0.00000 0.06570
|
|
47 4PY -0.02731 0.00000 -0.09994 0.00000 0.13890
|
|
48 4PZ 0.00000 -0.06162 0.00000 -0.02984 0.00000
|
|
49 5PX 0.08897 0.00000 -0.06088 0.00000 0.01006
|
|
50 5PY 0.53399 0.00000 0.18114 0.00000 -0.55703
|
|
51 5PZ 0.00000 -0.19650 0.00000 -0.02535 0.00000
|
|
52 6D 0 -0.06442 0.00000 -0.06419 0.00000 -0.15236
|
|
53 6D+1 0.00000 0.00474 0.00000 0.04723 0.00000
|
|
54 6D-1 0.00000 0.04765 0.00000 0.01350 0.00000
|
|
55 6D+2 -0.05250 0.00000 -0.04720 0.00000 0.05022
|
|
56 6D-2 -0.06959 0.00000 0.02305 0.00000 0.02499
|
|
57 5 N 1S 0.00580 0.00000 0.00137 0.00000 0.00214
|
|
58 2S -0.05819 0.00000 0.01512 0.00000 -0.07255
|
|
59 3S -0.20421 0.00000 -0.21868 0.00000 0.25393
|
|
60 4PX -0.00874 0.00000 -0.15494 0.00000 0.02431
|
|
61 4PY -0.12198 0.00000 0.11222 0.00000 0.06262
|
|
62 4PZ 0.00000 -0.02508 0.00000 -0.01254 0.00000
|
|
63 5PX 0.10840 0.00000 -0.41568 0.00000 0.16235
|
|
64 5PY -0.39982 0.00000 0.11014 0.00000 0.31193
|
|
65 5PZ 0.00000 -0.17020 0.00000 -0.05515 0.00000
|
|
66 6D 0 0.01217 0.00000 0.01696 0.00000 -0.01959
|
|
67 6D+1 0.00000 -0.01598 0.00000 0.01879 0.00000
|
|
68 6D-1 0.00000 -0.04168 0.00000 -0.04592 0.00000
|
|
69 6D+2 0.05116 0.00000 -0.03164 0.00000 0.00189
|
|
70 6D-2 0.01648 0.00000 0.00840 0.00000 0.00852
|
|
71 6 H 1S -0.18908 0.00000 0.54279 0.00000 -0.50181
|
|
72 2S 0.36196 0.00000 -0.55736 0.00000 0.18255
|
|
73 3PX 0.02184 0.00000 -0.10401 0.00000 0.11063
|
|
74 3PY 0.00367 0.00000 0.06384 0.00000 -0.01377
|
|
75 3PZ 0.00000 -0.03358 0.00000 -0.00583 0.00000
|
|
76 7 H 1S 0.41270 0.00000 0.36784 0.00000 0.16343
|
|
77 2S -0.51972 0.00000 -0.39403 0.00000 0.11244
|
|
78 3PX -0.07133 0.00000 0.00620 0.00000 0.02515
|
|
79 3PY 0.14288 0.00000 0.12548 0.00000 0.05813
|
|
80 3PZ 0.00000 0.02920 0.00000 0.01118 0.00000
|
|
81 8 H 1S 0.28334 0.00000 -0.30423 0.00000 -0.34445
|
|
82 2S -0.09938 0.00000 0.27694 0.00000 0.24142
|
|
83 3PX 0.04082 0.00000 -0.07224 0.00000 -0.07520
|
|
84 3PY 0.02620 0.00000 -0.00370 0.00000 -0.01064
|
|
85 3PZ 0.00000 -0.02105 0.00000 -0.00478 0.00000
|
|
86 9 H 1S 0.29191 0.00000 -0.33126 0.00000 -0.18286
|
|
87 2S -0.26509 0.00000 0.45767 0.00000 -0.04897
|
|
88 3PX 0.05703 0.00000 -0.03281 0.00000 -0.01599
|
|
89 3PY -0.02349 0.00000 0.06030 0.00000 -0.00474
|
|
90 3PZ 0.00000 -0.02023 0.00000 -0.01139 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.79251 0.81824 0.83234 0.90907 0.93490
|
|
1 1 C 1S 0.00000 -0.03747 -0.01581 -0.00488 -0.03450
|
|
2 2S 0.00000 0.35319 0.25965 0.46899 -0.26077
|
|
3 3S 0.00000 -0.22672 -0.58595 -0.28159 1.60276
|
|
4 4PX 0.00000 -0.08482 0.04752 -0.31545 0.56026
|
|
5 4PY 0.00000 -0.58579 0.18055 0.02315 -0.45762
|
|
6 4PZ 0.02821 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.15888 0.40408 1.99573 -1.27397
|
|
8 5PY 0.00000 0.64551 0.62293 -0.74475 0.78626
|
|
9 5PZ -0.04149 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.08084 0.03298 -0.09782 0.00629
|
|
11 6D+1 0.01137 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00352 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.09837 0.02413 -0.07182 0.16741
|
|
14 6D-2 0.00000 0.21539 0.13184 0.04857 -0.07956
|
|
15 2 C 1S 0.00000 0.01357 -0.01693 0.00408 -0.01137
|
|
16 2S 0.00000 0.11052 -0.16076 -0.41649 -0.02625
|
|
17 3S 0.00000 -0.79389 -0.49914 1.13368 -0.33562
|
|
18 4PX 0.00000 -0.25520 0.15290 -0.37459 0.10612
|
|
19 4PY 0.00000 0.05189 -0.40744 0.07153 0.22409
|
|
20 4PZ 0.63097 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.41450 0.32007 1.43467 -0.29076
|
|
22 5PY 0.00000 1.04509 0.72207 -0.10342 -0.68594
|
|
23 5PZ -1.07817 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.01776 0.08994 0.03302 -0.00046
|
|
25 6D+1 -0.00510 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.09870 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.06076 0.16447 -0.00173 -0.06263
|
|
28 6D-2 0.00000 0.05332 -0.03527 0.18842 0.14915
|
|
29 3 C 1S 0.00000 -0.03484 -0.01011 0.01083 -0.02449
|
|
30 2S 0.00000 0.13846 0.14729 -0.39993 0.16720
|
|
31 3S 0.00000 0.28420 0.53758 0.60405 -0.31620
|
|
32 4PX 0.00000 0.18287 -0.64427 -0.19854 -0.38551
|
|
33 4PY 0.00000 -0.08061 -0.24993 0.36557 0.16277
|
|
34 4PZ -0.82183 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.64661 0.59616 0.76742 0.65331
|
|
36 5PY 0.00000 0.77904 0.59193 -1.61051 -0.31458
|
|
37 5PZ 1.28074 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.05909 0.00210 0.04580 0.01514
|
|
39 6D+1 0.06316 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.04240 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 -0.04785 -0.21343 -0.07784 -0.10524
|
|
42 6D-2 0.00000 0.19811 0.12598 -0.15068 -0.13487
|
|
43 4 N 1S 0.00000 0.01952 0.01378 -0.00720 -0.00096
|
|
44 2S 0.00000 -0.01904 -0.05686 0.01878 -0.10269
|
|
45 3S 0.00000 -0.27483 -0.23657 -0.02527 0.22662
|
|
46 4PX 0.00000 -0.13785 0.05172 -0.25812 -0.04087
|
|
47 4PY 0.00000 -0.13583 -0.07902 0.18080 0.34392
|
|
48 4PZ 0.10336 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00068 0.48905 0.43041 0.53446
|
|
50 5PY 0.00000 0.10740 0.11383 -0.29984 -0.57911
|
|
51 5PZ 0.03130 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 -0.01843 0.00159 -0.00315 0.00256
|
|
53 6D+1 0.02478 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.04282 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.07462 -0.06024 0.04293 0.03988
|
|
56 6D-2 0.00000 -0.05129 0.05267 -0.04575 0.00936
|
|
57 5 N 1S 0.00000 0.00848 0.00467 0.00921 0.05419
|
|
58 2S 0.00000 -0.13085 -0.10087 -0.02302 -0.29054
|
|
59 3S 0.00000 0.93162 0.88488 -0.29411 0.61280
|
|
60 4PX 0.00000 -0.04831 -0.35657 -0.11843 -0.10399
|
|
61 4PY 0.00000 -0.30791 -0.14663 0.06276 -0.15752
|
|
62 4PZ -0.06543 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.58414 -0.15209 0.19016 0.13821
|
|
64 5PY 0.00000 0.02668 0.49787 -0.26432 -0.39197
|
|
65 5PZ -0.10417 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.07151 -0.07558 -0.01107 -0.09221
|
|
67 6D+1 -0.04994 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.01404 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.05884 0.06765 0.00764 -0.00132
|
|
70 6D-2 0.00000 -0.08564 -0.02646 0.01515 0.01241
|
|
71 6 H 1S 0.00000 -0.15564 -0.03737 0.36180 -0.05416
|
|
72 2S 0.00000 0.30619 0.42254 1.31027 -1.43137
|
|
73 3PX 0.00000 0.03834 0.06507 0.06836 -0.20804
|
|
74 3PY 0.00000 -0.06026 0.01522 -0.04596 0.04336
|
|
75 3PZ -0.00487 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.28969 0.18504 -0.11452 -0.16973
|
|
77 2S 0.00000 -0.51069 -0.40417 0.38989 0.44928
|
|
78 3PX 0.00000 -0.05649 0.09974 0.02158 -0.03097
|
|
79 3PY 0.00000 0.09305 0.06726 -0.09380 -0.15295
|
|
80 3PZ -0.03422 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 0.08004 -0.18507 -0.16490 -0.01142
|
|
82 2S 0.00000 -0.46589 -0.28584 -1.14139 0.31644
|
|
83 3PX 0.00000 0.04054 0.01499 0.10516 -0.04068
|
|
84 3PY 0.00000 0.08332 -0.05798 0.04926 -0.01275
|
|
85 3PZ 0.00305 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.41793 0.09946 -0.15022 0.00237
|
|
87 2S 0.00000 0.65832 0.09543 -1.44494 -0.47956
|
|
88 3PX 0.00000 -0.05153 -0.05119 0.08160 0.03413
|
|
89 3PY 0.00000 0.12484 -0.05303 -0.11356 -0.07085
|
|
90 3PZ -0.01139 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.95612 1.00441 1.04337 1.07812 1.09908
|
|
1 1 C 1S -0.00222 0.00308 0.00000 -0.00999 0.01185
|
|
2 2S -0.40122 -0.37505 0.00000 -0.94759 -0.60143
|
|
3 3S 1.19097 1.08603 0.00000 1.70981 3.54193
|
|
4 4PX 0.22164 0.08985 0.00000 0.20851 -0.18682
|
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5 4PY -0.11064 -0.09610 0.00000 0.29273 -0.07752
|
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6 4PZ 0.00000 0.00000 0.08143 0.00000 0.00000
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7 5PX -0.70945 -0.36442 0.00000 -0.74689 2.31011
|
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8 5PY -0.03979 0.54370 0.00000 -0.04393 0.02736
|
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9 5PZ 0.00000 0.00000 -0.40863 0.00000 0.00000
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10 6D 0 -0.05086 -0.09263 0.00000 0.06801 -0.20045
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11 6D+1 0.00000 0.00000 -0.08202 0.00000 0.00000
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12 6D-1 0.00000 0.00000 -0.08205 0.00000 0.00000
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13 6D+2 -0.01300 0.13944 0.00000 -0.06232 -0.04971
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14 6D-2 -0.17456 -0.01872 0.00000 0.16500 0.11485
|
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15 2 C 1S -0.01659 0.01597 0.00000 -0.00153 0.02092
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16 2S -0.31417 -0.35822 0.00000 0.04863 0.72649
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17 3S -0.53993 2.10514 0.00000 0.66563 -3.16305
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18 4PX -0.65858 0.06029 0.00000 -0.14961 -0.04469
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19 4PY -0.35032 -0.06830 0.00000 -0.00048 0.02607
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20 4PZ 0.00000 0.00000 0.13045 0.00000 0.00000
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21 5PX 2.89640 -0.80022 0.00000 0.09836 2.14433
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22 5PY 1.77821 0.26032 0.00000 -0.64747 -0.30601
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23 5PZ 0.00000 0.00000 -0.61753 0.00000 0.00000
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24 6D 0 0.08191 -0.14992 0.00000 0.01397 0.02089
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25 6D+1 0.00000 0.00000 0.10084 0.00000 0.00000
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26 6D-1 0.00000 0.00000 -0.03379 0.00000 0.00000
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27 6D+2 0.14896 0.08255 0.00000 0.00439 -0.09973
|
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28 6D-2 -0.04131 -0.03262 0.00000 0.06820 0.08189
|
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29 3 C 1S 0.01679 -0.00926 0.00000 0.00314 0.01066
|
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30 2S -0.18766 -0.32067 0.00000 -0.47138 0.65063
|
|
31 3S 2.34757 0.98401 0.00000 -0.65139 -0.19980
|
|
32 4PX 0.05997 -0.25538 0.00000 0.21960 -0.04436
|
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33 4PY -0.40947 0.46740 0.00000 0.14674 -0.01378
|
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34 4PZ 0.00000 0.00000 -0.11622 0.00000 0.00000
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35 5PX -0.79754 0.73587 0.00000 0.17051 -0.40726
|
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36 5PY 2.22565 -1.87978 0.00000 -1.29600 1.04223
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37 5PZ 0.00000 0.00000 0.37260 0.00000 0.00000
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38 6D 0 -0.14967 -0.05457 0.00000 0.13720 -0.12935
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39 6D+1 0.00000 0.00000 -0.05523 0.00000 0.00000
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40 6D-1 0.00000 0.00000 0.03123 0.00000 0.00000
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41 6D+2 -0.07172 0.08886 0.00000 -0.07457 -0.06812
|
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42 6D-2 0.01478 -0.10091 0.00000 0.11741 -0.01609
|
|
43 4 N 1S 0.00586 0.00992 0.00000 0.00403 -0.00318
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44 2S -0.10745 -0.08529 0.00000 0.05335 -0.01681
|
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45 3S 0.70759 -0.41167 0.00000 0.04317 -0.00026
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46 4PX 0.02107 0.09560 0.00000 -0.17629 -0.55019
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47 4PY 0.09566 -0.53802 0.00000 0.00011 -0.22845
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48 4PZ 0.00000 0.00000 -0.96246 0.00000 0.00000
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49 5PX -0.25198 -0.28463 0.00000 0.63910 2.09422
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50 5PY -0.31486 1.02006 0.00000 0.16818 0.52024
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51 5PZ 0.00000 0.00000 1.39184 0.00000 0.00000
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52 6D 0 -0.01571 -0.01385 0.00000 0.00876 -0.00279
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53 6D+1 0.00000 0.00000 0.00045 0.00000 0.00000
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54 6D-1 0.00000 0.00000 0.05650 0.00000 0.00000
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55 6D+2 -0.00415 -0.08677 0.00000 0.01346 -0.01223
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56 6D-2 -0.03187 0.01793 0.00000 -0.02939 -0.11615
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57 5 N 1S 0.01221 0.00806 0.00000 -0.06096 0.02308
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58 2S 0.03193 -0.05669 0.00000 0.20418 -0.00519
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59 3S -0.95559 0.25261 0.00000 0.31820 -1.30364
|
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60 4PX 0.16395 0.16241 0.00000 -0.34488 -0.06128
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61 4PY 0.19726 0.16195 0.00000 -0.30182 0.32031
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62 4PZ 0.00000 0.00000 0.16236 0.00000 0.00000
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63 5PX -0.20622 -0.37917 0.00000 1.14367 -0.04853
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64 5PY -0.55360 0.18013 0.00000 1.02988 -1.06630
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65 5PZ 0.00000 0.00000 -0.22136 0.00000 0.00000
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66 6D 0 0.02566 -0.01798 0.00000 0.09989 0.03194
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67 6D+1 0.00000 0.00000 0.01715 0.00000 0.00000
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68 6D-1 0.00000 0.00000 0.01707 0.00000 0.00000
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69 6D+2 -0.01060 0.01245 0.00000 0.02376 0.07020
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70 6D-2 -0.00632 -0.00041 0.00000 -0.00684 0.00433
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71 6 H 1S -0.11304 -0.36579 0.00000 0.00535 0.23356
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72 2S -0.78863 -0.49752 0.00000 -0.82424 0.39983
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73 3PX -0.10322 -0.07010 0.00000 -0.08903 -0.09797
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74 3PY 0.06442 0.03867 0.00000 0.02138 0.03798
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75 3PZ 0.00000 0.00000 -0.04167 0.00000 0.00000
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76 7 H 1S -0.07743 0.10823 0.00000 -0.10776 -0.03865
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77 2S 0.04224 -0.96072 0.00000 0.12434 -0.28007
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78 3PX -0.00980 -0.00426 0.00000 0.01357 -0.00393
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79 3PY -0.03741 0.24282 0.00000 -0.01192 0.10055
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80 3PZ 0.00000 0.00000 0.09482 0.00000 0.00000
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81 8 H 1S -0.24530 -0.19244 0.00000 0.05628 -0.36859
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82 2S -2.03168 0.02333 0.00000 -0.08993 -0.19707
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83 3PX 0.17052 0.04826 0.00000 0.03173 -0.13789
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84 3PY 0.04790 0.04495 0.00000 0.01841 -0.03219
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85 3PZ 0.00000 0.00000 -0.05602 0.00000 0.00000
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86 9 H 1S 0.06124 -0.30311 0.00000 -0.06609 0.17536
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87 2S 0.89270 -1.38707 0.00000 -0.60686 0.54291
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88 3PX -0.03012 0.08660 0.00000 -0.01189 -0.03602
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89 3PY 0.01043 -0.13061 0.00000 -0.00923 0.01589
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90 3PZ 0.00000 0.00000 0.01470 0.00000 0.00000
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46 47 48 49 50
|
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V V V V V
|
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Eigenvalues -- 1.10583 1.14701 1.16796 1.19075 1.29089
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1 1 C 1S 0.00000 0.00000 -0.00172 -0.00286 0.00000
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2 2S 0.00000 0.00000 0.19824 -0.05954 0.00000
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3 3S 0.00000 0.00000 -1.63428 0.29442 0.00000
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4 4PX 0.00000 0.00000 -0.05706 -0.07376 0.00000
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5 4PY 0.00000 0.00000 -0.18515 -0.12855 0.00000
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6 4PZ -0.02684 0.10195 0.00000 0.00000 0.00632
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7 5PX 0.00000 0.00000 -0.55303 0.35424 0.00000
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8 5PY 0.00000 0.00000 1.99809 0.11740 0.00000
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9 5PZ 0.09680 -0.58882 0.00000 0.00000 0.12990
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10 6D 0 0.00000 0.00000 0.09884 -0.00893 0.00000
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11 6D+1 0.40547 -0.10161 0.00000 0.00000 0.08171
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12 6D-1 -0.09125 0.12502 0.00000 0.00000 0.09869
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13 6D+2 0.00000 0.00000 0.21250 -0.04443 0.00000
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14 6D-2 0.00000 0.00000 0.19031 -0.05424 0.00000
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15 2 C 1S 0.00000 0.00000 0.01247 0.03989 0.00000
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16 2S 0.00000 0.00000 -0.03912 1.30972 0.00000
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17 3S 0.00000 0.00000 -2.83527 -6.37320 0.00000
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18 4PX 0.00000 0.00000 0.01480 0.02780 0.00000
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19 4PY 0.00000 0.00000 0.08115 -0.16845 0.00000
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20 4PZ -0.16231 -0.02485 0.00000 0.00000 0.09136
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21 5PX 0.00000 0.00000 3.56038 1.30530 0.00000
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22 5PY 0.00000 0.00000 0.67624 2.65280 0.00000
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23 5PZ 0.14795 0.10084 0.00000 0.00000 -0.02063
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24 6D 0 0.00000 0.00000 0.16080 0.08088 0.00000
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25 6D+1 -0.37188 -0.02070 0.00000 0.00000 -0.19667
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26 6D-1 -0.12849 0.07017 0.00000 0.00000 0.50627
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27 6D+2 0.00000 0.00000 -0.10107 0.12289 0.00000
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28 6D-2 0.00000 0.00000 -0.09093 -0.24528 0.00000
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29 3 C 1S 0.00000 0.00000 -0.02751 -0.03731 0.00000
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30 2S 0.00000 0.00000 -0.48783 -1.25547 0.00000
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31 3S 0.00000 0.00000 4.45490 6.58523 0.00000
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32 4PX 0.00000 0.00000 0.20473 -0.17854 0.00000
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33 4PY 0.00000 0.00000 0.07019 -0.08616 0.00000
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34 4PZ -0.11682 0.09348 0.00000 0.00000 0.12213
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35 5PX 0.00000 0.00000 -3.20457 0.89371 0.00000
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36 5PY 0.00000 0.00000 2.65999 2.48421 0.00000
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37 5PZ 0.05538 -0.48136 0.00000 0.00000 0.04826
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38 6D 0 0.00000 0.00000 -0.13049 -0.10324 0.00000
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39 6D+1 -0.19280 0.05385 0.00000 0.00000 -0.41206
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40 6D-1 0.32134 -0.05915 0.00000 0.00000 -0.28985
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41 6D+2 0.00000 0.00000 0.04818 -0.20263 0.00000
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42 6D-2 0.00000 0.00000 -0.12467 0.08582 0.00000
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43 4 N 1S 0.00000 0.00000 -0.02147 -0.00551 0.00000
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44 2S 0.00000 0.00000 0.17429 0.28661 0.00000
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45 3S 0.00000 0.00000 1.11301 -0.10831 0.00000
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46 4PX 0.00000 0.00000 -0.14774 0.00906 0.00000
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47 4PY 0.00000 0.00000 -0.02702 0.10098 0.00000
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48 4PZ -0.10746 -0.20002 0.00000 0.00000 -0.12089
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49 5PX 0.00000 0.00000 0.93161 0.05713 0.00000
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50 5PY 0.00000 0.00000 -0.73964 -0.68308 0.00000
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51 5PZ -0.07459 0.31807 0.00000 0.00000 -0.01063
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52 6D 0 0.00000 0.00000 -0.05553 -0.05390 0.00000
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53 6D+1 -0.01035 0.01954 0.00000 0.00000 0.09372
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54 6D-1 -0.14472 0.00206 0.00000 0.00000 -0.11673
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55 6D+2 0.00000 0.00000 -0.02182 -0.01231 0.00000
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56 6D-2 0.00000 0.00000 -0.01686 -0.06075 0.00000
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57 5 N 1S 0.00000 0.00000 0.01535 0.01933 0.00000
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58 2S 0.00000 0.00000 -0.10340 -0.15057 0.00000
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59 3S 0.00000 0.00000 -0.56216 -0.56267 0.00000
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60 4PX 0.00000 0.00000 0.29332 0.07419 0.00000
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61 4PY 0.00000 0.00000 -0.38619 0.13204 0.00000
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62 4PZ -0.12756 -0.98147 0.00000 0.00000 0.06652
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63 5PX 0.00000 0.00000 -1.77925 -0.43183 0.00000
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64 5PY 0.00000 0.00000 1.14570 -0.51421 0.00000
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65 5PZ -0.10426 1.45929 0.00000 0.00000 -0.30573
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66 6D 0 0.00000 0.00000 0.03416 0.06312 0.00000
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67 6D+1 0.05519 -0.02548 0.00000 0.00000 0.12084
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68 6D-1 0.06971 -0.04880 0.00000 0.00000 -0.03350
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69 6D+2 0.00000 0.00000 -0.09900 -0.02939 0.00000
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70 6D-2 0.00000 0.00000 -0.02691 -0.03336 0.00000
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71 6 H 1S 0.00000 0.00000 -0.19428 0.04176 0.00000
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72 2S 0.00000 0.00000 -0.25383 0.06909 0.00000
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73 3PX 0.00000 0.00000 0.05514 0.01307 0.00000
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74 3PY 0.00000 0.00000 -0.04705 0.04903 0.00000
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75 3PZ -0.14685 -0.06067 0.00000 0.00000 0.07366
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|
76 7 H 1S 0.00000 0.00000 0.14001 0.17826 0.00000
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|
77 2S 0.00000 0.00000 0.06166 0.14355 0.00000
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78 3PX 0.00000 0.00000 -0.01047 -0.03917 0.00000
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79 3PY 0.00000 0.00000 -0.02773 -0.09778 0.00000
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80 3PZ -0.19473 0.01621 0.00000 0.00000 -0.31673
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81 8 H 1S 0.00000 0.00000 -0.69138 0.10996 0.00000
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82 2S 0.00000 0.00000 -0.99137 -0.02426 0.00000
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83 3PX 0.00000 0.00000 -0.12291 -0.19309 0.00000
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84 3PY 0.00000 0.00000 -0.05569 0.00106 0.00000
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85 3PZ -0.16946 0.02178 0.00000 0.00000 0.08889
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86 9 H 1S 0.00000 0.00000 0.70463 -0.24468 0.00000
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87 2S 0.00000 0.00000 0.93374 -0.20649 0.00000
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88 3PX 0.00000 0.00000 0.10451 0.12485 0.00000
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89 3PY 0.00000 0.00000 -0.13862 -0.11652 0.00000
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|
90 3PZ -0.15822 -0.04741 0.00000 0.00000 0.12381
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.32112 1.32551 1.36160 1.41259 1.45507
|
|
1 1 C 1S 0.00000 0.01854 0.00000 0.02630 0.01678
|
|
2 2S 0.00000 0.15657 0.00000 0.23821 0.64384
|
|
3 3S 0.00000 0.51026 0.00000 1.19544 -0.38016
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|
4 4PX 0.00000 0.14951 0.00000 0.05076 0.27300
|
|
5 4PY 0.00000 0.04405 0.00000 -0.28416 -0.05613
|
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6 4PZ -0.08633 0.00000 0.09054 0.00000 0.00000
|
|
7 5PX 0.00000 -0.97805 0.00000 -1.82247 0.89947
|
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8 5PY 0.00000 1.69084 0.00000 -0.70056 -0.53978
|
|
9 5PZ 0.17716 0.00000 -0.33638 0.00000 0.00000
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10 6D 0 0.00000 -0.10794 0.00000 -0.13755 -0.10712
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11 6D+1 0.43386 0.00000 -0.27060 0.00000 0.00000
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12 6D-1 0.38483 0.00000 0.47452 0.00000 0.00000
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13 6D+2 0.00000 -0.03951 0.00000 -0.32201 -0.02757
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14 6D-2 0.00000 0.20023 0.00000 0.00334 0.08251
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15 2 C 1S 0.00000 -0.02854 0.00000 0.01426 0.02179
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16 2S 0.00000 -0.06131 0.00000 -0.25499 0.50664
|
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17 3S 0.00000 -0.61874 0.00000 -1.14971 -1.08622
|
|
18 4PX 0.00000 0.05177 0.00000 0.19450 -0.24435
|
|
19 4PY 0.00000 -0.05724 0.00000 0.05253 0.10291
|
|
20 4PZ 0.11560 0.00000 -0.03879 0.00000 0.00000
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|
21 5PX 0.00000 -1.27318 0.00000 0.08411 -0.28767
|
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22 5PY 0.00000 -1.57099 0.00000 0.55473 -0.50133
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23 5PZ -0.21811 0.00000 0.05137 0.00000 0.00000
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24 6D 0 0.00000 0.17635 0.00000 0.07975 -0.05415
|
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25 6D+1 0.41837 0.00000 -0.02457 0.00000 0.00000
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26 6D-1 -0.14993 0.00000 -0.12352 0.00000 0.00000
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27 6D+2 0.00000 0.10228 0.00000 0.00935 -0.04992
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28 6D-2 0.00000 0.24583 0.00000 -0.08121 -0.09176
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29 3 C 1S 0.00000 0.01055 0.00000 -0.02771 -0.00693
|
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30 2S 0.00000 -0.38032 0.00000 -0.21558 -0.25580
|
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31 3S 0.00000 -0.03139 0.00000 -0.39464 0.52364
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32 4PX 0.00000 0.06466 0.00000 0.20978 -0.11645
|
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33 4PY 0.00000 -0.17623 0.00000 0.04786 -0.11716
|
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34 4PZ 0.01151 0.00000 -0.13590 0.00000 0.00000
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35 5PX 0.00000 -0.42255 0.00000 0.19107 -0.51101
|
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36 5PY 0.00000 -0.31883 0.00000 2.47339 0.97667
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37 5PZ -0.01950 0.00000 0.23768 0.00000 0.00000
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38 6D 0 0.00000 0.00935 0.00000 0.18635 0.04957
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39 6D+1 -0.08141 0.00000 -0.35467 0.00000 0.00000
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40 6D-1 -0.04916 0.00000 0.18999 0.00000 0.00000
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41 6D+2 0.00000 0.15776 0.00000 -0.26888 -0.03144
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42 6D-2 0.00000 0.02565 0.00000 -0.16721 0.11437
|
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43 4 N 1S 0.00000 0.00633 0.00000 -0.01880 0.01381
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|
44 2S 0.00000 0.00622 0.00000 0.20076 -0.56897
|
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45 3S 0.00000 -0.24427 0.00000 0.54015 0.96757
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46 4PX 0.00000 -0.49868 0.00000 0.10212 0.03461
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47 4PY 0.00000 0.06395 0.00000 -0.19420 -0.24444
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48 4PZ -0.05072 0.00000 0.02855 0.00000 0.00000
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49 5PX 0.00000 1.91302 0.00000 -0.29702 0.03941
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50 5PY 0.00000 -0.11042 0.00000 0.03276 2.25335
|
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51 5PZ 0.02325 0.00000 -0.01987 0.00000 0.00000
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52 6D 0 0.00000 0.00890 0.00000 -0.03456 -0.00402
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53 6D+1 -0.22051 0.00000 -0.06410 0.00000 0.00000
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54 6D-1 -0.01985 0.00000 0.05408 0.00000 0.00000
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55 6D+2 0.00000 0.00968 0.00000 -0.00312 0.14784
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56 6D-2 0.00000 0.01321 0.00000 0.00989 0.00409
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57 5 N 1S 0.00000 -0.01027 0.00000 0.00361 0.01956
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58 2S 0.00000 0.17914 0.00000 0.01613 -0.01928
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59 3S 0.00000 0.33979 0.00000 -0.26835 -0.84060
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60 4PX 0.00000 0.37584 0.00000 -0.42546 0.12574
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61 4PY 0.00000 0.11624 0.00000 0.29322 -0.17079
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62 4PZ 0.01630 0.00000 0.07705 0.00000 0.00000
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63 5PX 0.00000 -0.73618 0.00000 2.09802 -0.35786
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64 5PY 0.00000 0.20111 0.00000 -1.71496 -0.09924
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65 5PZ 0.05491 0.00000 0.06881 0.00000 0.00000
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66 6D 0 0.00000 -0.02553 0.00000 0.00950 0.01793
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67 6D+1 0.08595 0.00000 0.11065 0.00000 0.00000
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68 6D-1 -0.03869 0.00000 -0.10349 0.00000 0.00000
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69 6D+2 0.00000 -0.02898 0.00000 -0.03359 -0.02049
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70 6D-2 0.00000 -0.00608 0.00000 -0.00594 -0.06664
|
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71 6 H 1S 0.00000 -0.50918 0.00000 -0.54460 0.48483
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72 2S 0.00000 -0.64786 0.00000 -0.68303 0.42796
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73 3PX 0.00000 0.06251 0.00000 0.06101 -0.13631
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74 3PY 0.00000 0.01600 0.00000 -0.04668 -0.09815
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75 3PZ -0.22896 0.00000 0.35362 0.00000 0.00000
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76 7 H 1S 0.00000 0.07486 0.00000 -0.02144 -1.06570
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77 2S 0.00000 0.04439 0.00000 0.01342 -0.60097
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78 3PX 0.00000 0.28367 0.00000 0.05861 -0.00926
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79 3PY 0.00000 -0.02642 0.00000 0.05966 0.14960
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80 3PZ -0.06860 0.00000 0.07331 0.00000 0.00000
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81 8 H 1S 0.00000 0.66407 0.00000 0.03858 0.42823
|
|
82 2S 0.00000 0.74222 0.00000 -0.04557 0.27464
|
|
83 3PX 0.00000 0.11239 0.00000 -0.03744 0.13749
|
|
84 3PY 0.00000 0.00120 0.00000 -0.08332 -0.12126
|
|
85 3PZ 0.30651 0.00000 -0.03611 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.05035 0.00000 0.66245 0.39568
|
|
87 2S 0.00000 -0.08174 0.00000 0.80062 0.29131
|
|
88 3PX 0.00000 0.02599 0.00000 0.10942 0.05255
|
|
89 3PY 0.00000 0.05789 0.00000 -0.05841 -0.07231
|
|
90 3PZ -0.04044 0.00000 -0.33049 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.47557 1.56120 1.68640 1.74395 1.78220
|
|
1 1 C 1S 0.00000 0.00071 0.03158 -0.01007 0.00855
|
|
2 2S 0.00000 0.01543 0.07905 0.08465 -0.01967
|
|
3 3S 0.00000 -1.04861 -3.13357 -0.26514 -0.37683
|
|
4 4PX 0.00000 -0.12441 -0.20288 0.05735 0.07054
|
|
5 4PY 0.00000 0.09608 -0.10269 -0.03644 0.35732
|
|
6 4PZ -0.03099 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -1.05433 -1.69829 0.08981 0.26822
|
|
8 5PY 0.00000 0.23239 0.24864 -0.38185 1.69395
|
|
9 5PZ -0.30114 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.15492 0.61309 0.05677 0.19862
|
|
11 6D+1 -0.05003 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.48246 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.27961 -0.08385 -0.11461 0.33076
|
|
14 6D-2 0.00000 -0.21815 -0.21583 0.04491 0.39685
|
|
15 2 C 1S 0.00000 -0.00436 0.03904 -0.00730 -0.00406
|
|
16 2S 0.00000 0.18128 0.24577 0.11620 0.22247
|
|
17 3S 0.00000 -0.70278 -2.80898 1.76414 0.58581
|
|
18 4PX 0.00000 0.10827 0.14621 -0.10822 -0.05948
|
|
19 4PY 0.00000 -0.08832 -0.21542 -0.02702 -0.27064
|
|
20 4PZ -0.04645 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.31359 1.83020 -0.74600 -0.16721
|
|
22 5PY 0.00000 0.16802 0.31319 0.70709 -0.21578
|
|
23 5PZ 0.29868 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.17844 0.52069 -0.00859 0.14905
|
|
25 6D+1 -0.17403 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.18936 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.27313 -0.14175 0.32863 -0.04889
|
|
28 6D-2 0.00000 0.18072 0.26510 -0.18666 0.01226
|
|
29 3 C 1S 0.00000 -0.02139 0.00459 0.00884 0.02341
|
|
30 2S 0.00000 -0.34606 0.00805 0.47068 0.11363
|
|
31 3S 0.00000 0.72282 1.15985 -0.70405 -0.92121
|
|
32 4PX 0.00000 0.27196 0.15303 0.02967 -0.03447
|
|
33 4PY 0.00000 -0.12514 0.13676 0.24063 -0.06340
|
|
34 4PZ -0.02717 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.08972 -0.01989 0.08966 0.05342
|
|
36 5PY 0.00000 0.01566 0.73244 -1.32911 -0.76612
|
|
37 5PZ -0.45290 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 -0.11043 0.31948 0.04292 0.17146
|
|
39 6D+1 0.45038 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.16558 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 -0.20506 -0.22016 0.23440 0.06953
|
|
42 6D-2 0.00000 -0.30918 0.02060 -0.08853 -0.11480
|
|
43 4 N 1S 0.00000 -0.02398 -0.08769 0.02479 0.02751
|
|
44 2S 0.00000 -0.84390 -0.80799 0.10196 0.11799
|
|
45 3S 0.00000 2.32150 4.87857 -1.08023 -1.15453
|
|
46 4PX 0.00000 -0.07139 -0.01009 -0.09472 0.16430
|
|
47 4PY 0.00000 0.00151 -0.07206 0.06234 0.07504
|
|
48 4PZ -0.15942 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 -0.02784 -0.05515 -0.57932 0.51815
|
|
50 5PY 0.00000 0.30978 -1.66566 0.12646 -0.18065
|
|
51 5PZ 0.28489 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 -0.02046 0.19936 -0.01990 -0.00776
|
|
53 6D+1 -0.08075 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.13415 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.10760 -0.05089 0.00488 0.03139
|
|
56 6D-2 0.00000 -0.00585 0.00168 -0.03427 0.03493
|
|
57 5 N 1S 0.00000 -0.02936 -0.03121 0.01521 -0.03565
|
|
58 2S 0.00000 -0.25994 -0.47924 -0.32531 -0.30756
|
|
59 3S 0.00000 1.16717 2.17084 0.18359 2.18366
|
|
60 4PX 0.00000 -0.08221 0.18322 -0.10163 -0.07394
|
|
61 4PY 0.00000 -0.12051 0.10946 -0.13923 0.44408
|
|
62 4PZ 0.16963 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.33810 0.07799 0.13540 -0.14962
|
|
64 5PY 0.00000 0.59045 0.68048 0.30891 0.45584
|
|
65 5PZ 0.47760 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.02279 0.11528 0.03469 0.07815
|
|
67 6D+1 -0.12337 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.16645 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.06294 -0.03229 0.03632 0.02672
|
|
70 6D-2 0.00000 0.12895 -0.01240 -0.07258 0.05566
|
|
71 6 H 1S 0.00000 -0.55464 0.17462 0.20351 0.02819
|
|
72 2S 0.00000 -0.12497 -0.34315 0.05896 -0.10212
|
|
73 3PX 0.00000 0.07504 0.08566 0.01641 -0.27361
|
|
74 3PY 0.00000 -0.17151 0.14833 0.29924 -0.68012
|
|
75 3PZ 0.06528 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 -0.61493 -0.03415 0.10138 0.26327
|
|
77 2S 0.00000 -0.29310 0.11075 -0.03523 -0.06247
|
|
78 3PX 0.00000 0.03351 0.00054 0.02564 -0.09908
|
|
79 3PY 0.00000 0.00711 0.26803 -0.06797 -0.07151
|
|
80 3PZ -0.38902 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.37315 0.01559 -0.19363 0.05815
|
|
82 2S 0.00000 0.09662 -0.43459 0.06277 0.03027
|
|
83 3PX 0.00000 -0.06117 -0.06595 0.21237 0.06311
|
|
84 3PY 0.00000 -0.18237 -0.02112 -0.54018 0.01908
|
|
85 3PZ -0.26563 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.54171 0.11051 -0.19428 -0.04646
|
|
87 2S 0.00000 0.07943 0.11034 -0.32130 -0.16764
|
|
88 3PX 0.00000 -0.07804 0.05044 0.45668 0.23263
|
|
89 3PY 0.00000 0.09702 0.00575 0.31326 0.18671
|
|
90 3PZ 0.19939 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.80594 1.82250 1.87114 1.91045 1.95436
|
|
1 1 C 1S 0.00000 0.00269 -0.01022 0.00000 0.01837
|
|
2 2S 0.00000 -0.07282 -0.07355 0.00000 0.09301
|
|
3 3S 0.00000 0.42357 -0.50426 0.00000 -0.10104
|
|
4 4PX 0.00000 -0.13335 -0.05654 0.00000 0.09412
|
|
5 4PY 0.00000 -0.33250 -0.14388 0.00000 0.05214
|
|
6 4PZ -0.07802 0.00000 0.00000 -0.15877 0.00000
|
|
7 5PX 0.00000 0.27172 -0.26920 0.00000 -1.20059
|
|
8 5PY 0.00000 -0.26774 -0.22599 0.00000 0.75158
|
|
9 5PZ -0.39275 0.00000 0.00000 -0.30835 0.00000
|
|
10 6D 0 0.00000 0.17212 -0.18618 0.00000 0.08796
|
|
11 6D+1 -0.22672 0.00000 0.00000 0.31844 0.00000
|
|
12 6D-1 -0.22128 0.00000 0.00000 -0.09586 0.00000
|
|
13 6D+2 0.00000 -0.23035 -0.19284 0.00000 0.15962
|
|
14 6D-2 0.00000 -0.26235 -0.00584 0.00000 -0.17128
|
|
15 2 C 1S 0.00000 0.04794 0.01185 0.00000 -0.01691
|
|
16 2S 0.00000 0.52512 0.23977 0.00000 -0.05623
|
|
17 3S 0.00000 -4.64459 -1.80000 0.00000 -1.52211
|
|
18 4PX 0.00000 -0.03239 0.04926 0.00000 0.20124
|
|
19 4PY 0.00000 -0.01017 -0.15542 0.00000 -0.24297
|
|
20 4PZ -0.21681 0.00000 0.00000 -0.12192 0.00000
|
|
21 5PX 0.00000 2.92226 2.42750 0.00000 0.44456
|
|
22 5PY 0.00000 2.18145 -0.47319 0.00000 -0.58992
|
|
23 5PZ -0.79671 0.00000 0.00000 0.02100 0.00000
|
|
24 6D 0 0.00000 0.17034 0.15059 0.00000 -0.11651
|
|
25 6D+1 0.23851 0.00000 0.00000 -0.25671 0.00000
|
|
26 6D-1 0.15481 0.00000 0.00000 -0.28204 0.00000
|
|
27 6D+2 0.00000 -0.03466 -0.17112 0.00000 -0.40127
|
|
28 6D-2 0.00000 -0.23364 0.18854 0.00000 -0.16624
|
|
29 3 C 1S 0.00000 -0.03524 -0.03254 0.00000 -0.02529
|
|
30 2S 0.00000 -0.16450 -0.45605 0.00000 -0.37921
|
|
31 3S 0.00000 5.77868 2.41671 0.00000 0.96115
|
|
32 4PX 0.00000 -0.09304 -0.14972 0.00000 -0.18378
|
|
33 4PY 0.00000 0.15763 -0.16272 0.00000 -0.26289
|
|
34 4PZ 0.09383 0.00000 0.00000 -0.20497 0.00000
|
|
35 5PX 0.00000 -1.24715 -2.47023 0.00000 -0.97872
|
|
36 5PY 0.00000 2.39495 0.91973 0.00000 0.68043
|
|
37 5PZ 0.55053 0.00000 0.00000 -0.29621 0.00000
|
|
38 6D 0 0.00000 -0.03490 -0.40974 0.00000 -0.10191
|
|
39 6D+1 0.28844 0.00000 0.00000 -0.12478 0.00000
|
|
40 6D-1 0.38870 0.00000 0.00000 0.22634 0.00000
|
|
41 6D+2 0.00000 0.13642 0.30520 0.00000 0.23256
|
|
42 6D-2 0.00000 -0.14820 -0.07875 0.00000 -0.01569
|
|
43 4 N 1S 0.00000 -0.02115 -0.04269 0.00000 -0.02031
|
|
44 2S 0.00000 -0.38900 -0.65534 0.00000 -0.37978
|
|
45 3S 0.00000 1.79609 2.98514 0.00000 1.55176
|
|
46 4PX 0.00000 -0.09258 0.25669 0.00000 -0.49012
|
|
47 4PY 0.00000 0.16037 0.11117 0.00000 0.11989
|
|
48 4PZ -0.09599 0.00000 0.00000 -0.09275 0.00000
|
|
49 5PX 0.00000 -0.04865 0.07904 0.00000 1.62132
|
|
50 5PY 0.00000 -1.54902 -0.73442 0.00000 -0.73175
|
|
51 5PZ 0.98130 0.00000 0.00000 0.10086 0.00000
|
|
52 6D 0 0.00000 0.08525 0.10050 0.00000 0.05279
|
|
53 6D+1 0.08062 0.00000 0.00000 -0.05968 0.00000
|
|
54 6D-1 -0.10133 0.00000 0.00000 -0.14591 0.00000
|
|
55 6D+2 0.00000 0.03456 -0.05115 0.00000 -0.00704
|
|
56 6D-2 0.00000 -0.06104 0.00026 0.00000 0.01661
|
|
57 5 N 1S 0.00000 0.04993 0.04449 0.00000 0.01134
|
|
58 2S 0.00000 1.44249 0.29794 0.00000 0.03028
|
|
59 3S 0.00000 -4.22099 -2.68483 0.00000 -0.29161
|
|
60 4PX 0.00000 -0.00403 -0.28784 0.00000 -0.33109
|
|
61 4PY 0.00000 -0.04948 -0.19699 0.00000 0.07050
|
|
62 4PZ 0.02247 0.00000 0.00000 -0.16167 0.00000
|
|
63 5PX 0.00000 -1.20039 -0.70155 0.00000 -0.12889
|
|
64 5PY 0.00000 -0.84362 0.13570 0.00000 0.11574
|
|
65 5PZ -0.00899 0.00000 0.00000 0.33516 0.00000
|
|
66 6D 0 0.00000 -0.19681 -0.07178 0.00000 -0.04066
|
|
67 6D+1 -0.12640 0.00000 0.00000 0.08877 0.00000
|
|
68 6D-1 0.06667 0.00000 0.00000 0.13327 0.00000
|
|
69 6D+2 0.00000 -0.03599 0.02930 0.00000 -0.04272
|
|
70 6D-2 0.00000 0.12824 -0.11108 0.00000 0.08512
|
|
71 6 H 1S 0.00000 0.07003 0.06048 0.00000 -0.43216
|
|
72 2S 0.00000 0.06848 -0.06010 0.00000 -0.43688
|
|
73 3PX 0.00000 -0.16295 -0.01854 0.00000 0.25478
|
|
74 3PY 0.00000 -0.33935 -0.00553 0.00000 0.03609
|
|
75 3PZ 0.19331 0.00000 0.00000 0.70141 0.00000
|
|
76 7 H 1S 0.00000 0.42804 -0.15178 0.00000 0.07966
|
|
77 2S 0.00000 0.13211 0.13772 0.00000 0.09770
|
|
78 3PX 0.00000 0.15650 0.20199 0.00000 -0.70418
|
|
79 3PY 0.00000 0.13537 0.16583 0.00000 0.09890
|
|
80 3PZ -0.65974 0.00000 0.00000 0.16882 0.00000
|
|
81 8 H 1S 0.00000 -0.16791 -0.25504 0.00000 0.32296
|
|
82 2S 0.00000 -0.98239 -0.55616 0.00000 -0.03574
|
|
83 3PX 0.00000 0.04097 -0.21329 0.00000 0.24074
|
|
84 3PY 0.00000 -0.31544 0.43067 0.00000 0.01343
|
|
85 3PZ 0.48981 0.00000 0.00000 0.47771 0.00000
|
|
86 9 H 1S 0.00000 -0.06720 0.14316 0.00000 0.16564
|
|
87 2S 0.00000 0.54784 0.49786 0.00000 0.25975
|
|
88 3PX 0.00000 -0.11238 0.48952 0.00000 0.17959
|
|
89 3PY 0.00000 -0.17108 0.29709 0.00000 -0.02157
|
|
90 3PZ -0.32673 0.00000 0.00000 0.68440 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 1.95966 2.05780 2.07629 2.10144 2.14156
|
|
1 1 C 1S 0.00000 -0.00291 0.00000 0.00484 0.06971
|
|
2 2S 0.00000 0.15304 0.00000 0.32266 0.56851
|
|
3 3S 0.00000 2.62864 0.00000 0.48203 -2.63646
|
|
4 4PX 0.00000 0.21692 0.00000 -0.09882 -0.21079
|
|
5 4PY 0.00000 -0.02605 0.00000 0.10985 -0.18651
|
|
6 4PZ 0.06451 0.00000 -0.16806 0.00000 0.00000
|
|
7 5PX 0.00000 1.80111 0.00000 -0.16291 -1.68482
|
|
8 5PY 0.00000 -0.96754 0.00000 0.62769 0.09526
|
|
9 5PZ 0.25739 0.00000 -0.12952 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.02140 0.00000 0.00204 0.65036
|
|
11 6D+1 0.20348 0.00000 0.65819 0.00000 0.00000
|
|
12 6D-1 0.43850 0.00000 -0.07162 0.00000 0.00000
|
|
13 6D+2 0.00000 0.16329 0.00000 -0.39877 -0.08754
|
|
14 6D-2 0.00000 -0.22867 0.00000 0.39860 -0.19578
|
|
15 2 C 1S 0.00000 0.02844 0.00000 -0.01478 -0.05818
|
|
16 2S 0.00000 0.59622 0.00000 -0.44799 -0.21560
|
|
17 3S 0.00000 1.65870 0.00000 -1.18082 3.47050
|
|
18 4PX 0.00000 -0.17176 0.00000 0.19684 0.01396
|
|
19 4PY 0.00000 -0.38122 0.00000 -0.39040 -0.04208
|
|
20 4PZ -0.18219 0.00000 0.09914 0.00000 0.00000
|
|
21 5PX 0.00000 -0.34577 0.00000 0.35367 -2.26475
|
|
22 5PY 0.00000 -1.46368 0.00000 -0.26024 -0.66643
|
|
23 5PZ -0.07031 0.00000 0.05176 0.00000 0.00000
|
|
24 6D 0 0.00000 0.24393 0.00000 -0.15864 -0.41568
|
|
25 6D+1 -0.43828 0.00000 0.35453 0.00000 0.00000
|
|
26 6D-1 0.64097 0.00000 0.36678 0.00000 0.00000
|
|
27 6D+2 0.00000 0.01889 0.00000 -0.09483 -0.02632
|
|
28 6D-2 0.00000 0.31260 0.00000 0.26030 -0.35116
|
|
29 3 C 1S 0.00000 0.05257 0.00000 -0.01435 -0.02233
|
|
30 2S 0.00000 0.39673 0.00000 -0.64356 -0.27655
|
|
31 3S 0.00000 -2.18404 0.00000 0.83058 -1.87318
|
|
32 4PX 0.00000 -0.28308 0.00000 -0.02205 -0.25772
|
|
33 4PY 0.00000 -0.05705 0.00000 -0.07584 -0.13967
|
|
34 4PZ 0.12932 0.00000 0.18467 0.00000 0.00000
|
|
35 5PX 0.00000 -0.38526 0.00000 -0.29318 0.04373
|
|
36 5PY 0.00000 -1.61613 0.00000 0.53489 -0.89260
|
|
37 5PZ 0.19994 0.00000 0.03078 0.00000 0.00000
|
|
38 6D 0 0.00000 0.35602 0.00000 -0.04404 -0.21725
|
|
39 6D+1 0.40316 0.00000 0.37035 0.00000 0.00000
|
|
40 6D-1 0.42701 0.00000 -0.15374 0.00000 0.00000
|
|
41 6D+2 0.00000 0.07831 0.00000 -0.21217 0.25665
|
|
42 6D-2 0.00000 -0.35960 0.00000 -0.34030 -0.39839
|
|
43 4 N 1S 0.00000 0.01086 0.00000 -0.00903 -0.00049
|
|
44 2S 0.00000 0.90266 0.00000 0.01600 0.32549
|
|
45 3S 0.00000 -1.74320 0.00000 0.31632 -0.29796
|
|
46 4PX 0.00000 0.03159 0.00000 0.09863 -0.36069
|
|
47 4PY 0.00000 -0.52101 0.00000 0.17361 -0.10466
|
|
48 4PZ -0.11197 0.00000 -0.07546 0.00000 0.00000
|
|
49 5PX 0.00000 0.75671 0.00000 1.35418 -1.45792
|
|
50 5PY 0.00000 2.13369 0.00000 -0.61614 0.52680
|
|
51 5PZ -0.62664 0.00000 -0.10486 0.00000 0.00000
|
|
52 6D 0 0.00000 -0.11873 0.00000 -0.03175 -0.07826
|
|
53 6D+1 0.09994 0.00000 0.00120 0.00000 0.00000
|
|
54 6D-1 -0.00495 0.00000 -0.05801 0.00000 0.00000
|
|
55 6D+2 0.00000 0.05751 0.00000 0.14936 0.15278
|
|
56 6D-2 0.00000 -0.02817 0.00000 -0.01781 0.07595
|
|
57 5 N 1S 0.00000 0.03009 0.00000 -0.00072 -0.00692
|
|
58 2S 0.00000 0.85795 0.00000 0.16980 -0.51910
|
|
59 3S 0.00000 -2.51401 0.00000 -0.24867 1.66260
|
|
60 4PX 0.00000 0.07135 0.00000 0.30463 -0.27807
|
|
61 4PY 0.00000 -0.15661 0.00000 -0.06432 -0.06588
|
|
62 4PZ 0.19297 0.00000 -0.05697 0.00000 0.00000
|
|
63 5PX 0.00000 -0.18215 0.00000 -0.23309 0.37126
|
|
64 5PY 0.00000 -0.47690 0.00000 -0.13159 0.56569
|
|
65 5PZ -0.06468 0.00000 0.15835 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.07628 0.00000 -0.06637 0.14529
|
|
67 6D+1 -0.13610 0.00000 0.04200 0.00000 0.00000
|
|
68 6D-1 -0.06091 0.00000 0.14640 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.01110 0.00000 0.02515 -0.12795
|
|
70 6D-2 0.00000 0.15231 0.00000 -0.04585 0.24435
|
|
71 6 H 1S 0.00000 0.02708 0.00000 0.06657 0.03197
|
|
72 2S 0.00000 0.61271 0.00000 -0.38537 -0.45446
|
|
73 3PX 0.00000 0.09480 0.00000 -0.34353 -0.17348
|
|
74 3PY 0.00000 0.14305 0.00000 0.13812 0.06228
|
|
75 3PZ -0.14918 0.00000 0.75862 0.00000 0.00000
|
|
76 7 H 1S 0.00000 -0.59213 0.00000 0.22909 -0.16123
|
|
77 2S 0.00000 -0.18854 0.00000 0.03305 -0.11095
|
|
78 3PX 0.00000 -0.24303 0.00000 -0.59309 0.47985
|
|
79 3PY 0.00000 -0.13442 0.00000 0.24809 0.14289
|
|
80 3PZ 0.54360 0.00000 0.16411 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.01450 0.00000 0.02536 0.12756
|
|
82 2S 0.00000 0.25151 0.00000 0.08772 0.58841
|
|
83 3PX 0.00000 -0.05388 0.00000 -0.18644 0.08286
|
|
84 3PY 0.00000 0.24470 0.00000 -0.13587 0.31303
|
|
85 3PZ 0.38370 0.00000 -0.51025 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.07423 0.00000 -0.11242 -0.14611
|
|
87 2S 0.00000 -0.27194 0.00000 0.27459 0.00988
|
|
88 3PX 0.00000 0.08284 0.00000 -0.18495 -0.21097
|
|
89 3PY 0.00000 0.26843 0.00000 0.26352 0.12129
|
|
90 3PZ -0.07049 0.00000 -0.44876 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.17486 2.21205 2.25850 2.40853 2.41547
|
|
1 1 C 1S -0.07816 0.00000 0.03035 -0.04387 0.00000
|
|
2 2S -0.77628 0.00000 0.30265 0.28581 0.00000
|
|
3 3S 1.21011 0.00000 -0.05058 1.93692 0.00000
|
|
4 4PX -0.07922 0.00000 0.04162 -0.04312 0.00000
|
|
5 4PY -0.26220 0.00000 0.16919 0.12633 0.00000
|
|
6 4PZ 0.00000 -0.00532 0.00000 0.00000 0.16017
|
|
7 5PX 0.93618 0.00000 -0.05376 0.40135 0.00000
|
|
8 5PY -0.39621 0.00000 0.37006 -0.25006 0.00000
|
|
9 5PZ 0.00000 -0.09245 0.00000 0.00000 0.13641
|
|
10 6D 0 -0.62480 0.00000 0.19899 -0.42002 0.00000
|
|
11 6D+1 0.00000 -0.07199 0.00000 0.00000 0.24117
|
|
12 6D-1 0.00000 0.32026 0.00000 0.00000 0.04788
|
|
13 6D+2 -0.13136 0.00000 0.13675 -0.16854 0.00000
|
|
14 6D-2 0.01657 0.00000 0.07667 0.34533 0.00000
|
|
15 2 C 1S 0.04609 0.00000 0.07652 0.04741 0.00000
|
|
16 2S 0.49606 0.00000 0.22656 0.65991 0.00000
|
|
17 3S -0.60123 0.00000 -4.85948 -1.56648 0.00000
|
|
18 4PX 0.28751 0.00000 0.34889 0.18250 0.00000
|
|
19 4PY -0.12309 0.00000 0.68453 -0.24782 0.00000
|
|
20 4PZ 0.00000 -0.07116 0.00000 0.00000 -0.11228
|
|
21 5PX 0.29421 0.00000 1.54562 0.86703 0.00000
|
|
22 5PY 0.81551 0.00000 1.60392 -0.24790 0.00000
|
|
23 5PZ 0.00000 0.02628 0.00000 0.00000 -0.10089
|
|
24 6D 0 0.40861 0.00000 0.77840 0.22973 0.00000
|
|
25 6D+1 0.00000 0.46312 0.00000 0.00000 0.25369
|
|
26 6D-1 0.00000 0.58283 0.00000 0.00000 -0.30527
|
|
27 6D+2 -0.34439 0.00000 0.34384 0.37807 0.00000
|
|
28 6D-2 -0.12070 0.00000 -0.14204 -0.29831 0.00000
|
|
29 3 C 1S 0.02512 0.00000 -0.10115 0.04248 0.00000
|
|
30 2S 0.15621 0.00000 -0.53387 0.48534 0.00000
|
|
31 3S -0.43479 0.00000 5.13983 -0.86560 0.00000
|
|
32 4PX -0.05274 0.00000 0.11374 0.24246 0.00000
|
|
33 4PY 0.18688 0.00000 0.69314 0.17467 0.00000
|
|
34 4PZ 0.00000 0.01978 0.00000 0.00000 -0.11062
|
|
35 5PX 1.38853 0.00000 -0.44298 0.43520 0.00000
|
|
36 5PY -0.72223 0.00000 2.86081 0.07807 0.00000
|
|
37 5PZ 0.00000 -0.10002 0.00000 0.00000 -0.12619
|
|
38 6D 0 0.10424 0.00000 -0.94990 0.26836 0.00000
|
|
39 6D+1 0.00000 0.04603 0.00000 0.00000 0.32393
|
|
40 6D-1 0.00000 0.84496 0.00000 0.00000 -0.00863
|
|
41 6D+2 -0.26515 0.00000 -0.25930 0.41248 0.00000
|
|
42 6D-2 -0.17840 0.00000 0.29671 -0.38730 0.00000
|
|
43 4 N 1S -0.00435 0.00000 -0.00226 0.00468 0.00000
|
|
44 2S 0.21374 0.00000 0.15850 -0.75211 0.00000
|
|
45 3S -0.44754 0.00000 0.48114 0.59658 0.00000
|
|
46 4PX 0.23071 0.00000 0.08702 0.02984 0.00000
|
|
47 4PY 0.21956 0.00000 -0.30238 -0.00566 0.00000
|
|
48 4PZ 0.00000 0.07197 0.00000 0.00000 0.00745
|
|
49 5PX -0.26886 0.00000 0.59972 1.25007 0.00000
|
|
50 5PY -0.63063 0.00000 0.40244 -0.18014 0.00000
|
|
51 5PZ 0.00000 -0.00605 0.00000 0.00000 0.03820
|
|
52 6D 0 -0.09250 0.00000 0.04815 0.08982 0.00000
|
|
53 6D+1 0.00000 0.01309 0.00000 0.00000 0.85942
|
|
54 6D-1 0.00000 0.38891 0.00000 0.00000 -0.04293
|
|
55 6D+2 0.22167 0.00000 -0.01355 -0.16326 0.00000
|
|
56 6D-2 -0.04788 0.00000 -0.03160 -0.22993 0.00000
|
|
57 5 N 1S -0.01202 0.00000 0.01192 0.00366 0.00000
|
|
58 2S -0.58899 0.00000 0.09101 -0.27743 0.00000
|
|
59 3S 0.93954 0.00000 -0.94163 0.00679 0.00000
|
|
60 4PX 0.11563 0.00000 -0.21573 -0.09315 0.00000
|
|
61 4PY -0.37739 0.00000 0.15529 -0.07996 0.00000
|
|
62 4PZ 0.00000 -0.05171 0.00000 0.00000 0.01248
|
|
63 5PX 0.61965 0.00000 -0.50286 0.83398 0.00000
|
|
64 5PY 0.06906 0.00000 -0.13798 -0.60364 0.00000
|
|
65 5PZ 0.00000 0.30618 0.00000 0.00000 0.09062
|
|
66 6D 0 0.05177 0.00000 -0.08774 -0.01902 0.00000
|
|
67 6D+1 0.00000 0.18404 0.00000 0.00000 0.59880
|
|
68 6D-1 0.00000 0.30388 0.00000 0.00000 -0.28350
|
|
69 6D+2 0.00994 0.00000 -0.05308 0.12550 0.00000
|
|
70 6D-2 0.20250 0.00000 -0.07274 0.10141 0.00000
|
|
71 6 H 1S 0.01003 0.00000 -0.03283 -0.21181 0.00000
|
|
72 2S 0.36525 0.00000 -0.08506 -0.12918 0.00000
|
|
73 3PX 0.16408 0.00000 -0.07716 -0.31099 0.00000
|
|
74 3PY -0.04971 0.00000 0.02380 0.25583 0.00000
|
|
75 3PZ 0.00000 -0.10884 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.31560 0.00000 -0.17338 0.05309 0.00000
|
|
77 2S -0.01953 0.00000 -0.11446 0.19866 0.00000
|
|
78 3PX 0.13080 0.00000 -0.20368 -0.20679 0.00000
|
|
79 3PY 0.33773 0.00000 -0.17862 -0.37082 0.00000
|
|
80 3PZ 0.00000 -0.31021 0.00000 0.00000 0.00943
|
|
81 8 H 1S 0.12456 0.00000 0.13998 -0.05446 0.00000
|
|
82 2S -0.38629 0.00000 -0.47534 -0.24607 0.00000
|
|
83 3PX 0.40451 0.00000 0.23444 0.08633 0.00000
|
|
84 3PY -0.03152 0.00000 -0.03451 0.54754 0.00000
|
|
85 3PZ 0.00000 -0.49782 0.00000 0.00000 0.02197
|
|
86 9 H 1S -0.33739 0.00000 -0.05451 0.02145 0.00000
|
|
87 2S -0.36360 0.00000 0.75901 -0.01571 0.00000
|
|
88 3PX -0.13367 0.00000 -0.23633 -0.37622 0.00000
|
|
89 3PY 0.15154 0.00000 0.19226 -0.36928 0.00000
|
|
90 3PZ 0.00000 0.60805 0.00000 0.00000 -0.01443
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.47534 2.58093 2.60880 2.65712 2.75031
|
|
1 1 C 1S 0.00495 -0.02149 0.00637 0.00000 0.00000
|
|
2 2S -0.18877 0.02915 0.00570 0.00000 0.00000
|
|
3 3S -1.14273 0.36408 -0.12359 0.00000 0.00000
|
|
4 4PX -0.71187 -0.15760 -0.54792 0.00000 0.00000
|
|
5 4PY -0.08848 0.19074 0.42894 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.09398 -0.05997
|
|
7 5PX -0.78672 0.26894 -0.27186 0.00000 0.00000
|
|
8 5PY -0.40705 1.24805 -0.42880 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.16524 -0.09218
|
|
10 6D 0 0.12419 -0.12871 0.06015 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.17343 -0.56091
|
|
12 6D-1 0.00000 0.00000 0.00000 0.45554 -0.34277
|
|
13 6D+2 -0.14692 -0.47323 0.73437 0.00000 0.00000
|
|
14 6D-2 -0.33548 -0.62228 0.32477 0.00000 0.00000
|
|
15 2 C 1S -0.02060 0.03129 -0.00015 0.00000 0.00000
|
|
16 2S -0.03130 -0.50961 0.19561 0.00000 0.00000
|
|
17 3S 0.58095 -1.71932 1.30877 0.00000 0.00000
|
|
18 4PX 0.52472 0.25615 -0.11597 0.00000 0.00000
|
|
19 4PY -0.06818 -0.17593 0.18629 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.08048 -0.05441
|
|
21 5PX 0.31077 0.84688 -0.71169 0.00000 0.00000
|
|
22 5PY -0.10257 -0.85612 0.25704 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.13636 -0.02787
|
|
24 6D 0 -0.16272 0.44488 -0.00059 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.58741 0.08466
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.24040 0.32759
|
|
27 6D+2 -0.58955 0.24628 0.06744 0.00000 0.00000
|
|
28 6D-2 0.38513 0.30252 -0.04887 0.00000 0.00000
|
|
29 3 C 1S 0.00582 -0.01647 0.00202 0.00000 0.00000
|
|
30 2S -0.25990 0.44970 0.04125 0.00000 0.00000
|
|
31 3S -0.33689 1.09446 -0.80860 0.00000 0.00000
|
|
32 4PX -0.08569 0.23888 0.63560 0.00000 0.00000
|
|
33 4PY -0.28521 -0.20514 -0.42023 0.00000 0.00000
|
|
34 4PZ 0.00000 0.00000 0.00000 -0.12747 -0.02729
|
|
35 5PX -0.00724 -0.65199 0.80036 0.00000 0.00000
|
|
36 5PY -0.33300 -0.37782 -0.50855 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.21851 -0.04770
|
|
38 6D 0 0.17576 -0.32460 -0.03974 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.44709 0.46989
|
|
40 6D-1 0.00000 0.00000 0.00000 -0.58164 0.19906
|
|
41 6D+2 -0.18802 0.02176 -0.41839 0.00000 0.00000
|
|
42 6D-2 -0.06438 0.29950 -0.06932 0.00000 0.00000
|
|
43 4 N 1S -0.04148 -0.03066 0.00949 0.00000 0.00000
|
|
44 2S -0.72357 0.25389 0.28917 0.00000 0.00000
|
|
45 3S 1.74976 0.86806 -0.52876 0.00000 0.00000
|
|
46 4PX 0.04706 -0.21644 0.16664 0.00000 0.00000
|
|
47 4PY -0.53786 -0.16766 0.19424 0.00000 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 -0.03479 0.01480
|
|
49 5PX -0.76439 2.02588 -1.01714 0.00000 0.00000
|
|
50 5PY -1.49018 -0.36993 1.04618 0.00000 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 -0.03659 0.11860
|
|
52 6D 0 -0.45528 -0.29351 0.03172 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 -0.06363 -0.55944
|
|
54 6D-1 0.00000 0.00000 0.00000 0.38124 -0.66241
|
|
55 6D+2 -0.00037 0.16074 0.06469 0.00000 0.00000
|
|
56 6D-2 0.11997 -0.36631 0.11626 0.00000 0.00000
|
|
57 5 N 1S -0.00799 -0.00511 -0.04508 0.00000 0.00000
|
|
58 2S 0.08487 -0.62640 -0.13129 0.00000 0.00000
|
|
59 3S 0.16240 0.44056 1.64263 0.00000 0.00000
|
|
60 4PX 0.12429 0.06699 -0.06391 0.00000 0.00000
|
|
61 4PY -0.04065 -0.38686 0.29966 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.02428 -0.00389
|
|
63 5PX 0.07321 -0.90633 1.00032 0.00000 0.00000
|
|
64 5PY 0.13186 0.88799 0.40041 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.48752 0.16068
|
|
66 6D 0 -0.07394 -0.07833 -0.66600 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.41688 0.71409
|
|
68 6D-1 0.00000 0.00000 0.00000 0.78274 -0.09868
|
|
69 6D+2 0.02100 -0.12696 -0.00692 0.00000 0.00000
|
|
70 6D-2 -0.04275 0.17623 0.23884 0.00000 0.00000
|
|
71 6 H 1S -0.19589 -0.27283 -0.44904 0.00000 0.00000
|
|
72 2S -0.28959 -0.15263 -0.13083 0.00000 0.00000
|
|
73 3PX -0.42366 -0.46579 -0.38878 0.00000 0.00000
|
|
74 3PY 0.11808 -0.49100 0.64093 0.00000 0.00000
|
|
75 3PZ 0.00000 0.00000 0.00000 -0.12404 -0.20892
|
|
76 7 H 1S 0.45955 -0.03874 -0.45364 0.00000 0.00000
|
|
77 2S 0.61101 0.01186 -0.31915 0.00000 0.00000
|
|
78 3PX 0.13081 -0.18133 0.11993 0.00000 0.00000
|
|
79 3PY -0.72554 0.11932 0.34274 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 -0.18732 0.30780
|
|
81 8 H 1S -0.28042 0.13435 -0.07632 0.00000 0.00000
|
|
82 2S -0.33441 0.10809 0.07532 0.00000 0.00000
|
|
83 3PX 0.54600 -0.26130 0.10406 0.00000 0.00000
|
|
84 3PY -0.10485 0.04804 0.00133 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.34046 -0.10245
|
|
86 9 H 1S -0.05308 -0.34986 -0.55008 0.00000 0.00000
|
|
87 2S -0.09696 -0.35597 -0.37815 0.00000 0.00000
|
|
88 3PX 0.16155 0.41065 0.43002 0.00000 0.00000
|
|
89 3PY 0.08997 -0.42079 -0.48163 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 -0.36913 -0.01991
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.77541 2.78240 2.86126 2.92677 3.03505
|
|
1 1 C 1S -0.00102 0.00000 -0.01774 0.05185 0.01790
|
|
2 2S -0.06466 0.00000 -0.38928 -0.58918 -0.43319
|
|
3 3S -0.12525 0.00000 -1.03557 -2.35057 -0.81744
|
|
4 4PX 0.18929 0.00000 0.15555 0.38714 0.53943
|
|
5 4PY 0.51267 0.00000 0.16101 -0.35533 0.01967
|
|
6 4PZ 0.00000 0.12995 0.00000 0.00000 0.00000
|
|
7 5PX 0.40768 0.00000 -0.39180 -0.48960 0.26939
|
|
8 5PY 0.66056 0.00000 0.18664 -0.20654 0.27188
|
|
9 5PZ 0.00000 0.12035 0.00000 0.00000 0.00000
|
|
10 6D 0 0.04975 0.00000 0.07722 0.73722 0.30552
|
|
11 6D+1 0.00000 0.35781 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.54940 0.00000 0.00000 0.00000
|
|
13 6D+2 0.11539 0.00000 -0.11911 -0.13876 -0.56694
|
|
14 6D-2 0.05843 0.00000 0.38202 0.18808 0.66330
|
|
15 2 C 1S -0.05554 0.00000 -0.00393 0.01553 -0.01760
|
|
16 2S -0.28054 0.00000 -0.71481 -0.16875 0.24505
|
|
17 3S 2.83233 0.00000 0.07895 -0.90206 0.24310
|
|
18 4PX 0.55590 0.00000 -0.59305 0.46248 0.05617
|
|
19 4PY 0.48440 0.00000 -0.20622 -0.24010 0.13679
|
|
20 4PZ 0.00000 0.07247 0.00000 0.00000 0.00000
|
|
21 5PX -0.47325 0.00000 -0.56802 0.51508 0.00206
|
|
22 5PY -1.00969 0.00000 -0.33299 -0.05555 0.32376
|
|
23 5PZ 0.00000 0.02605 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.42525 0.00000 0.26956 0.11835 -0.18746
|
|
25 6D+1 0.00000 -0.46934 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.19163 0.00000 0.00000 0.00000
|
|
27 6D+2 0.56125 0.00000 -0.47689 0.27910 0.06326
|
|
28 6D-2 -0.57528 0.00000 -0.62681 0.18081 0.00871
|
|
29 3 C 1S 0.04911 0.00000 0.02070 0.00786 -0.04720
|
|
30 2S 0.50568 0.00000 -0.35995 -0.15837 0.33721
|
|
31 3S -2.24077 0.00000 -1.63860 -0.01010 1.56530
|
|
32 4PX 0.05378 0.00000 0.02614 0.50471 0.12256
|
|
33 4PY 0.39936 0.00000 0.39431 -0.00568 -0.66305
|
|
34 4PZ 0.00000 -0.03077 0.00000 0.00000 0.00000
|
|
35 5PX -0.44131 0.00000 0.30455 0.20168 -0.06831
|
|
36 5PY -1.18934 0.00000 -0.37245 0.30359 -0.20027
|
|
37 5PZ 0.00000 0.01400 0.00000 0.00000 0.00000
|
|
38 6D 0 0.28204 0.00000 0.26125 0.05671 -0.51875
|
|
39 6D+1 0.00000 0.25867 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.00626 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.87976 0.00000 -0.28250 -0.08918 -0.10696
|
|
42 6D-2 0.23620 0.00000 0.37422 -0.20426 -0.64157
|
|
43 4 N 1S 0.02969 0.00000 0.01270 -0.07127 0.04178
|
|
44 2S 0.04786 0.00000 -0.50650 -0.62229 0.01586
|
|
45 3S -1.30058 0.00000 -0.30589 2.89368 -1.48007
|
|
46 4PX -0.29792 0.00000 -0.02650 -0.00589 0.09121
|
|
47 4PY 0.18992 0.00000 -0.37459 0.06356 -0.41147
|
|
48 4PZ 0.00000 -0.00405 0.00000 0.00000 0.00000
|
|
49 5PX 0.45575 0.00000 -0.11745 -0.13742 -0.03622
|
|
50 5PY 0.71054 0.00000 -0.74312 -0.75577 -0.30345
|
|
51 5PZ 0.00000 -0.07151 0.00000 0.00000 0.00000
|
|
52 6D 0 0.20917 0.00000 0.25645 -0.66246 0.51207
|
|
53 6D+1 0.00000 -0.40489 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.77040 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.09592 0.00000 0.24316 0.35983 0.21089
|
|
56 6D-2 -0.19470 0.00000 -0.20939 -0.08551 0.25468
|
|
57 5 N 1S -0.02939 0.00000 -0.04816 -0.03403 0.00317
|
|
58 2S 0.15565 0.00000 -0.57153 -0.17857 -0.06014
|
|
59 3S 1.02762 0.00000 2.16979 1.40476 -0.06787
|
|
60 4PX 0.42454 0.00000 0.07586 0.00670 0.05036
|
|
61 4PY 0.01875 0.00000 0.00448 0.18526 -0.05674
|
|
62 4PZ 0.00000 -0.02971 0.00000 0.00000 0.00000
|
|
63 5PX -0.43363 0.00000 0.69852 0.45618 -0.48232
|
|
64 5PY 0.80144 0.00000 0.72678 0.15025 0.38693
|
|
65 5PZ 0.00000 -0.19602 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.27100 0.00000 -0.47816 -0.35793 0.01528
|
|
67 6D+1 0.00000 0.32019 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.65816 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.16773 0.00000 -0.00221 0.35803 -0.52036
|
|
70 6D-2 -0.20092 0.00000 0.34532 -0.26368 0.06618
|
|
71 6 H 1S 0.04951 0.00000 0.35502 0.98373 0.99538
|
|
72 2S 0.09893 0.00000 -0.00946 0.35561 0.23551
|
|
73 3PX -0.01870 0.00000 0.34656 0.94192 0.73151
|
|
74 3PY -0.13350 0.00000 -0.03263 -0.23879 -0.26719
|
|
75 3PZ 0.00000 0.24884 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.10387 0.00000 0.85440 -0.24399 0.88963
|
|
77 2S -0.14299 0.00000 0.34301 0.06135 0.21017
|
|
78 3PX 0.07372 0.00000 0.16172 0.03876 -0.13462
|
|
79 3PY 0.05428 0.00000 -0.75168 0.16877 -0.69180
|
|
80 3PZ 0.00000 -0.39231 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.59421 0.00000 1.07299 -0.20159 -0.26410
|
|
82 2S -0.11008 0.00000 0.40038 -0.11072 -0.13101
|
|
83 3PX 0.43274 0.00000 -0.92322 0.07272 0.23647
|
|
84 3PY 0.72821 0.00000 -0.27483 0.22816 0.05558
|
|
85 3PZ 0.00000 0.19388 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.15554 0.00000 0.52088 -0.12927 -1.09734
|
|
87 2S -0.02856 0.00000 0.10828 0.03637 -0.35811
|
|
88 3PX 0.38062 0.00000 -0.11043 -0.04415 0.42948
|
|
89 3PY 0.47731 0.00000 0.58636 -0.20764 -0.78344
|
|
90 3PZ 0.00000 -0.07396 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 3.05682 3.13328 3.20775 3.52899 3.79953
|
|
1 1 C 1S -0.00322 0.00733 0.00397 0.00624 0.02491
|
|
2 2S -0.00901 -0.82599 -0.18284 -0.32352 -0.14811
|
|
3 3S -0.43295 -1.17350 -0.80013 -0.70029 -1.05892
|
|
4 4PX 0.38067 -0.55276 0.02392 0.12992 0.22531
|
|
5 4PY 0.43995 0.39106 0.55723 -0.25371 -0.04028
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.09675 -0.18306 -0.05031 -0.04632 -0.03185
|
|
8 5PY 0.23869 0.44137 0.47324 -0.05106 -0.30925
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.09826 0.19393 0.10280 0.20812 0.31136
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.19611 0.10012 0.72998 -0.76998 -0.71622
|
|
14 6D-2 0.02931 -0.43239 0.69468 0.59771 0.50627
|
|
15 2 C 1S -0.02846 0.01614 0.03191 -0.03748 0.03649
|
|
16 2S 0.46962 0.36288 -0.12440 0.10932 -0.25944
|
|
17 3S 2.97689 -0.10731 -1.02358 0.75525 -1.90243
|
|
18 4PX 0.12256 -0.43009 0.24877 0.29040 -0.24328
|
|
19 4PY -0.17795 -0.11224 -0.38130 0.28349 -0.06431
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -1.32522 -0.02766 0.82506 0.45747 0.08746
|
|
22 5PY -0.30146 0.03535 -0.09237 -0.41532 0.05946
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.48345 0.10328 0.15827 -0.34047 0.47131
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.34137 0.17508 -0.24309 0.78803 -0.96593
|
|
28 6D-2 0.81937 -0.31558 0.54765 0.71507 -0.83838
|
|
29 3 C 1S 0.01651 0.02291 -0.03313 0.00817 -0.03842
|
|
30 2S -0.76344 0.17291 0.05347 -0.27277 0.10702
|
|
31 3S -2.92456 -0.38598 1.33395 -1.00354 1.36171
|
|
32 4PX 0.03218 -0.23455 -0.57137 -0.21479 0.04903
|
|
33 4PY -0.26459 0.33307 -0.08094 0.31805 -0.15480
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.86341 -0.07292 -0.87222 -0.62647 -0.02771
|
|
36 5PY -0.93375 -0.25908 0.30685 -0.00971 0.45930
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.42742 0.20776 -0.11220 0.28686 -0.35426
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.55386 0.50265 0.65059 0.61980 -0.59562
|
|
42 6D-2 -0.13133 -0.04552 0.03846 1.26145 -0.68436
|
|
43 4 N 1S 0.04482 -0.01867 -0.03193 -0.03033 -0.05222
|
|
44 2S 0.90471 -0.04840 -0.39466 -0.22578 -0.07659
|
|
45 3S -2.06151 0.66835 1.31391 1.14349 2.07254
|
|
46 4PX 0.14553 -0.25700 0.35490 0.10509 -0.00819
|
|
47 4PY -0.12955 0.07154 0.15662 0.21615 0.37983
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.36457 -0.30049 0.39208 0.37954 -0.10614
|
|
50 5PY 0.88542 -0.15268 -0.36934 -0.07543 0.43634
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.31250 -0.18704 -0.23556 -0.24489 -0.50151
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.34860 0.00563 0.14436 -0.27143 -1.39259
|
|
56 6D-2 -0.42020 0.83569 -0.88571 0.31315 -0.06662
|
|
57 5 N 1S -0.06468 -0.04177 0.01876 -0.00344 -0.00482
|
|
58 2S -1.00340 -0.59964 0.38555 -0.18712 0.01161
|
|
59 3S 2.81365 1.59282 -0.56129 -0.03069 -0.08957
|
|
60 4PX -0.08564 -0.13547 -0.25310 0.02896 0.14309
|
|
61 4PY -0.05175 -0.01313 0.36399 0.05234 -0.05634
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.83725 -0.46339 -1.05024 0.06303 0.10343
|
|
64 5PY 0.51808 0.97249 0.57848 0.42523 0.02352
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.51500 -0.36421 0.08618 -0.02112 -0.05977
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.12361 -0.64523 -1.01118 -0.31394 -0.11331
|
|
70 6D-2 -0.20107 -0.54167 -0.18569 0.95455 0.09089
|
|
71 6 H 1S 0.25500 -0.12348 0.01101 0.80152 0.83895
|
|
72 2S 0.12321 -0.03464 0.00089 0.10849 0.20810
|
|
73 3PX 0.11921 -0.18234 0.12632 0.50257 0.44510
|
|
74 3PY -0.29312 -0.15087 0.37702 -0.12799 -0.21169
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.15461 -0.15844 -0.11652 -0.43926 -1.52343
|
|
77 2S -0.17197 -0.07292 -0.00441 -0.00911 -0.18743
|
|
78 3PX 0.21724 -0.24481 0.29599 -0.25950 0.02163
|
|
79 3PY 0.12222 0.15335 0.10693 0.29605 0.94684
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.57317 0.21080 -0.07654 -1.00844 1.21017
|
|
82 2S 0.12931 0.11884 -0.15188 -0.21956 0.21738
|
|
83 3PX 0.67633 -0.26057 0.03016 0.57247 -0.63881
|
|
84 3PY -0.20350 0.05617 -0.16690 0.25149 -0.30790
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.39458 0.33134 0.20061 1.22102 -0.76286
|
|
87 2S -0.12077 0.08817 0.16138 0.25709 0.00993
|
|
88 3PX -0.49204 -0.39119 -0.19163 -0.30629 0.34074
|
|
89 3PY 0.16399 0.17238 0.03008 0.66594 -0.35580
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05997
|
|
2 2S -0.11377 0.31594
|
|
3 3S -0.09010 0.18260 0.13191
|
|
4 4PX 0.00646 -0.00127 -0.04598 0.37923
|
|
5 4PY 0.00863 -0.02887 -0.00396 -0.03669 0.38994
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00483 0.00178 0.00274 0.10886 -0.01859
|
|
8 5PY -0.00451 0.00571 -0.00045 -0.03607 0.08457
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00385 -0.01209 -0.00488 -0.00905 0.00052
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00244 -0.00340 -0.00337 -0.00676 0.02587
|
|
14 6D-2 0.00031 -0.00311 0.00112 0.02441 0.02929
|
|
15 2 C 1S -0.00467 0.01093 0.01903 0.01498 -0.00222
|
|
16 2S 0.01002 -0.02266 -0.02826 -0.03672 0.00457
|
|
17 3S 0.01220 -0.02438 -0.00749 -0.05244 0.03318
|
|
18 4PX -0.01382 0.03629 0.04999 0.05118 0.01326
|
|
19 4PY -0.00241 0.00976 0.03180 -0.00685 -0.02433
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.01272 0.02195 0.01721 0.03786 0.01568
|
|
22 5PY -0.01002 0.01994 0.01541 0.00000 -0.00593
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00030 0.00027 0.00197 -0.00160 0.00099
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00171 0.00503 0.00303 0.01412 0.01079
|
|
28 6D-2 -0.00047 0.00145 -0.00123 0.00370 0.00687
|
|
29 3 C 1S -0.00405 0.00879 0.02930 0.00970 -0.00853
|
|
30 2S 0.00902 -0.01809 -0.05127 -0.02406 0.02038
|
|
31 3S 0.00910 -0.02335 -0.03589 -0.03597 0.04178
|
|
32 4PX -0.01020 0.02409 0.05586 0.00654 -0.05587
|
|
33 4PY 0.00796 -0.02321 -0.05501 -0.02339 -0.00353
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.01506 0.03370 0.02685 0.01795 -0.05577
|
|
36 5PY 0.01146 -0.02616 -0.03195 -0.00675 0.01041
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00006 0.00009 0.00329 -0.00347 0.00119
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00025 0.00072 -0.00231 0.00500 0.00346
|
|
42 6D-2 0.00440 -0.01103 -0.00456 -0.00831 0.02254
|
|
43 4 N 1S 0.01312 -0.02137 0.00900 -0.04935 -0.03967
|
|
44 2S -0.02456 0.04164 -0.00759 0.10503 0.08330
|
|
45 3S -0.01923 0.01284 -0.02109 0.11852 0.08607
|
|
46 4PX 0.05586 -0.11753 -0.06324 -0.19956 -0.17768
|
|
47 4PY 0.03600 -0.08181 -0.04793 -0.12974 -0.10093
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.02655 -0.04983 -0.02456 -0.10796 -0.10825
|
|
50 5PY 0.02267 -0.03767 -0.01680 -0.06391 -0.04615
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00307 -0.00432 -0.00091 -0.00204 -0.00171
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00195 0.00443 0.00473 -0.00395 0.01341
|
|
56 6D-2 -0.00601 0.01226 0.00715 0.01328 0.00329
|
|
57 5 N 1S 0.01340 -0.02219 0.00146 -0.01272 0.05661
|
|
58 2S -0.02342 0.03720 0.00584 0.02785 -0.11177
|
|
59 3S -0.01396 0.00151 -0.00856 0.00631 -0.07080
|
|
60 4PX 0.02011 -0.03594 -0.08256 0.00835 0.09932
|
|
61 4PY -0.08092 0.19516 0.07517 0.09568 -0.31034
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.00191 0.00941 -0.03061 0.00574 0.01874
|
|
64 5PY -0.04606 0.10909 0.03456 0.03729 -0.17344
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00392 -0.00789 -0.00134 -0.00207 0.00962
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00760 -0.01707 -0.01136 -0.01180 0.02167
|
|
70 6D-2 0.00162 -0.00346 -0.00648 0.00899 0.00315
|
|
71 6 H 1S -0.08814 0.17380 0.13326 -0.31038 0.11678
|
|
72 2S -0.01170 0.02913 0.02829 -0.09971 0.04203
|
|
73 3PX -0.01059 0.01875 0.01409 -0.02095 0.01176
|
|
74 3PY 0.00390 -0.00741 -0.00496 0.00910 0.00601
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.01495 -0.04193 -0.04727 -0.04229 -0.06290
|
|
77 2S 0.00355 -0.00967 -0.01318 -0.01118 -0.03593
|
|
78 3PX 0.00039 -0.00177 -0.00108 -0.00693 -0.00469
|
|
79 3PY -0.00143 0.00356 0.00455 0.00252 0.00036
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.00773 0.02362 0.03074 0.03262 0.01262
|
|
82 2S -0.00096 0.00836 0.00931 0.02070 0.00366
|
|
83 3PX 0.00045 -0.00111 -0.00202 -0.00001 0.00062
|
|
84 3PY -0.00012 0.00058 0.00040 0.00119 0.00026
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00896 0.02811 0.03749 0.01527 -0.03432
|
|
87 2S -0.00104 0.00620 0.01276 0.01281 -0.02052
|
|
88 3PX 0.00058 -0.00164 -0.00083 -0.00097 0.00003
|
|
89 3PY 0.00037 -0.00046 0.00118 -0.00158 0.00192
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.32723
|
|
7 5PX 0.00000 0.04472
|
|
8 5PY 0.00000 -0.02071 0.03164
|
|
9 5PZ 0.24171 0.00000 0.00000 0.18851
|
|
10 6D 0 0.00000 -0.00218 0.00034 0.00000 0.00083
|
|
11 6D+1 0.01851 0.00000 0.00000 0.01129 0.00000
|
|
12 6D-1 -0.01273 0.00000 0.00000 -0.01044 0.00000
|
|
13 6D+2 0.00000 -0.00613 0.00892 0.00000 0.00027
|
|
14 6D-2 0.00000 0.01058 -0.00123 0.00000 -0.00058
|
|
15 2 C 1S 0.00000 0.02094 -0.00918 0.00000 -0.00067
|
|
16 2S 0.00000 -0.03397 0.01246 0.00000 0.00059
|
|
17 3S 0.00000 -0.01768 0.00761 0.00000 0.00132
|
|
18 4PX 0.00000 0.04239 0.00814 0.00000 0.00106
|
|
19 4PY 0.00000 0.00210 0.01190 0.00000 0.00245
|
|
20 4PZ -0.13683 0.00000 0.00000 -0.15547 0.00000
|
|
21 5PX 0.00000 0.01769 0.00352 0.00000 -0.00098
|
|
22 5PY 0.00000 -0.00312 0.01118 0.00000 0.00049
|
|
23 5PZ -0.15479 0.00000 0.00000 -0.15317 0.00000
|
|
24 6D 0 0.00000 0.00152 -0.00044 0.00000 0.00010
|
|
25 6D+1 -0.00383 0.00000 0.00000 0.00073 0.00000
|
|
26 6D-1 0.00963 0.00000 0.00000 0.00826 0.00000
|
|
27 6D+2 0.00000 0.00450 0.00246 0.00000 -0.00053
|
|
28 6D-2 0.00000 0.00116 0.00319 0.00000 -0.00016
|
|
29 3 C 1S 0.00000 0.02807 -0.01095 0.00000 -0.00055
|
|
30 2S 0.00000 -0.04936 0.02249 0.00000 0.00069
|
|
31 3S 0.00000 -0.03889 0.02178 0.00000 0.00182
|
|
32 4PX 0.00000 0.03197 -0.05822 0.00000 0.00127
|
|
33 4PY 0.00000 -0.02223 0.00505 0.00000 -0.00328
|
|
34 4PZ -0.06723 0.00000 0.00000 -0.08889 0.00000
|
|
35 5PX 0.00000 0.01144 -0.02121 0.00000 -0.00043
|
|
36 5PY 0.00000 -0.01008 0.00616 0.00000 -0.00031
|
|
37 5PZ -0.07331 0.00000 0.00000 -0.07962 0.00000
|
|
38 6D 0 0.00000 0.00129 -0.00111 0.00000 0.00019
|
|
39 6D+1 -0.02029 0.00000 0.00000 -0.01577 0.00000
|
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|
67 6D+1 0.00000 0.00000 -0.00924 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00207 0.00000 0.00000
|
|
69 6D+2 0.00408 0.00280 0.00000 0.00073 0.00122
|
|
70 6D-2 -0.00692 0.00202 0.00000 -0.00412 0.00050
|
|
71 6 H 1S 0.06036 0.01992 0.00000 0.03821 0.01161
|
|
72 2S 0.02991 0.00491 0.00000 0.01686 0.00405
|
|
73 3PX -0.00248 -0.00019 0.00000 -0.00089 -0.00011
|
|
74 3PY -0.00372 -0.00707 0.00000 -0.00253 -0.00301
|
|
75 3PZ 0.00000 0.00000 0.00660 0.00000 0.00000
|
|
76 7 H 1S -0.00304 0.36587 0.00000 -0.00161 0.12619
|
|
77 2S -0.00151 0.09411 0.00000 -0.00106 0.03577
|
|
78 3PX 0.01297 0.00047 0.00000 0.00724 -0.00003
|
|
79 3PY 0.00088 -0.03684 0.00000 0.00041 -0.01140
|
|
80 3PZ 0.00000 0.00000 0.02539 0.00000 0.00000
|
|
81 8 H 1S -0.05144 0.01359 0.00000 -0.02353 0.01107
|
|
82 2S -0.02756 0.00338 0.00000 -0.01235 0.00389
|
|
83 3PX -0.00319 0.00030 0.00000 -0.00198 0.00013
|
|
84 3PY 0.00415 -0.00731 0.00000 0.00257 -0.00337
|
|
85 3PZ 0.00000 0.00000 0.00510 0.00000 0.00000
|
|
86 9 H 1S 0.02197 -0.02189 0.00000 0.02008 -0.01337
|
|
87 2S 0.01661 -0.01439 0.00000 0.01262 -0.00791
|
|
88 3PX 0.00068 -0.00026 0.00000 -0.00003 0.00011
|
|
89 3PY -0.00071 -0.00057 0.00000 -0.00056 -0.00026
|
|
90 3PZ 0.00000 0.00000 -0.00398 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PZ 0.38349
|
|
52 6D 0 0.00000 0.00032
|
|
53 6D+1 -0.00311 0.00000 0.00144
|
|
54 6D-1 -0.00766 0.00000 -0.00004 0.00038
|
|
55 6D+2 0.00000 -0.00012 0.00000 0.00000 0.00144
|
|
56 6D-2 0.00000 0.00003 0.00000 0.00000 0.00009
|
|
57 5 N 1S 0.00000 -0.00012 0.00000 0.00000 0.00077
|
|
58 2S 0.00000 0.00009 0.00000 0.00000 -0.00155
|
|
59 3S 0.00000 0.00025 0.00000 0.00000 -0.00057
|
|
60 4PX 0.00000 -0.00188 0.00000 0.00000 0.00476
|
|
61 4PY 0.00000 -0.00223 0.00000 0.00000 -0.01003
|
|
62 4PZ -0.12677 0.00000 -0.01110 -0.00416 0.00000
|
|
63 5PX 0.00000 -0.00115 0.00000 0.00000 0.00208
|
|
64 5PY 0.00000 -0.00151 0.00000 0.00000 -0.00524
|
|
65 5PZ -0.11402 0.00000 -0.00888 -0.00228 0.00000
|
|
66 6D 0 0.00000 0.00015 0.00000 0.00000 0.00021
|
|
67 6D+1 -0.00998 0.00000 0.00056 -0.00023 0.00000
|
|
68 6D-1 -0.00054 0.00000 -0.00124 -0.00038 0.00000
|
|
69 6D+2 0.00000 0.00009 0.00000 0.00000 0.00065
|
|
70 6D-2 0.00000 -0.00015 0.00000 0.00000 -0.00030
|
|
71 6 H 1S 0.00000 -0.00171 0.00000 0.00000 0.00980
|
|
72 2S 0.00000 -0.00004 0.00000 0.00000 0.00306
|
|
73 3PX 0.00000 -0.00023 0.00000 0.00000 0.00085
|
|
74 3PY 0.00000 0.00002 0.00000 0.00000 0.00010
|
|
75 3PZ 0.00464 0.00000 -0.00066 -0.00023 0.00000
|
|
76 7 H 1S 0.00000 -0.00185 0.00000 0.00000 -0.01356
|
|
77 2S 0.00000 -0.00001 0.00000 0.00000 -0.00460
|
|
78 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00002
|
|
79 3PY 0.00000 0.00042 0.00000 0.00000 0.00110
|
|
80 3PZ 0.02064 0.00000 -0.00015 -0.00044 0.00000
|
|
81 8 H 1S 0.00000 -0.00144 0.00000 0.00000 0.01048
|
|
82 2S 0.00000 -0.00004 0.00000 0.00000 0.00349
|
|
83 3PX 0.00000 0.00025 0.00000 0.00000 -0.00083
|
|
84 3PY 0.00000 0.00003 0.00000 0.00000 0.00010
|
|
85 3PZ 0.00296 0.00000 0.00076 -0.00027 0.00000
|
|
86 9 H 1S 0.00000 0.00161 0.00000 0.00000 0.00128
|
|
87 2S 0.00000 0.00063 0.00000 0.00000 0.00049
|
|
88 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00022
|
|
89 3PY 0.00000 0.00010 0.00000 0.00000 -0.00001
|
|
90 3PZ -0.00485 0.00000 0.00054 -0.00018 0.00000
|
|
56 57 58 59 60
|
|
56 6D-2 0.00164
|
|
57 5 N 1S -0.00117 2.07711
|
|
58 2S 0.00194 -0.14991 0.38775
|
|
59 3S 0.00010 -0.20494 0.39509 0.41804
|
|
60 4PX 0.00127 0.02607 -0.06221 -0.08581 0.47460
|
|
61 4PY 0.00715 0.03760 -0.08885 -0.16715 0.08686
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00190 0.02485 -0.07032 -0.09593 0.29201
|
|
64 5PY 0.00357 0.03750 -0.10138 -0.15369 0.13331
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00023 0.00132 -0.00278 0.00051 -0.01425
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.00085 -0.00098 0.00172 0.00521 0.02356
|
|
70 6D-2 0.00021 0.00284 -0.00659 -0.00775 0.01884
|
|
71 6 H 1S -0.00311 0.01731 -0.04244 -0.03903 0.04353
|
|
72 2S -0.00196 0.00641 -0.01233 -0.00792 0.01499
|
|
73 3PX 0.00017 0.00040 -0.00092 -0.00031 -0.00372
|
|
74 3PY 0.00002 0.00194 -0.00271 -0.00183 0.00070
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.00069 -0.00542 0.00944 0.01864 0.01818
|
|
77 2S -0.00027 -0.00068 0.00010 -0.00132 0.00741
|
|
78 3PX -0.00063 0.00043 -0.00122 -0.00154 0.00168
|
|
79 3PY 0.00001 0.00038 -0.00076 -0.00266 -0.00136
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00393 -0.00455 0.00965 0.01864 0.03673
|
|
82 2S 0.00251 -0.00072 -0.00126 -0.00198 0.03538
|
|
83 3PX 0.00015 -0.00015 0.00007 -0.00111 0.00148
|
|
84 3PY -0.00002 0.00052 -0.00077 -0.00149 0.00015
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00265 0.01602 -0.03705 -0.05620 -0.03309
|
|
87 2S 0.00085 0.00679 -0.01179 -0.01828 -0.02439
|
|
88 3PX -0.00028 0.00178 -0.00236 -0.00122 -0.00748
|
|
89 3PY -0.00004 0.00049 -0.00107 -0.00106 -0.00563
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.52801
|
|
62 4PZ 0.00000 0.39757
|
|
63 5PX 0.13129 0.00000 0.19428
|
|
64 5PY 0.34960 0.00000 0.13458 0.24908
|
|
65 5PZ 0.00000 0.29677 0.00000 0.00000 0.22357
|
|
66 6D 0 -0.01841 0.00000 -0.01079 -0.01346 0.00000
|
|
67 6D+1 0.00000 0.01233 0.00000 0.00000 0.00879
|
|
68 6D-1 0.00000 0.02685 0.00000 0.00000 0.01992
|
|
69 6D+2 -0.02685 0.00000 0.00972 -0.01274 0.00000
|
|
70 6D-2 0.00793 0.00000 0.01162 0.00767 0.00000
|
|
71 6 H 1S -0.02609 0.00000 0.03516 0.00768 0.00000
|
|
72 2S -0.03050 0.00000 0.00838 -0.01126 0.00000
|
|
73 3PX -0.00441 0.00000 -0.00186 -0.00247 0.00000
|
|
74 3PY -0.00745 0.00000 -0.00096 -0.00489 0.00000
|
|
75 3PZ 0.00000 0.00970 0.00000 0.00000 0.00704
|
|
76 7 H 1S 0.05608 0.00000 0.01788 0.04488 0.00000
|
|
77 2S 0.03771 0.00000 0.00877 0.02616 0.00000
|
|
78 3PX 0.00275 0.00000 0.00162 0.00269 0.00000
|
|
79 3PY -0.00030 0.00000 -0.00088 -0.00117 0.00000
|
|
80 3PZ 0.00000 -0.00618 0.00000 0.00000 -0.00571
|
|
81 8 H 1S 0.01888 0.00000 0.02908 0.01823 0.00000
|
|
82 2S 0.01947 0.00000 0.02592 0.01778 0.00000
|
|
83 3PX -0.00059 0.00000 0.00044 -0.00052 0.00000
|
|
84 3PY -0.00020 0.00000 0.00026 -0.00007 0.00000
|
|
85 3PZ 0.00000 -0.00232 0.00000 0.00000 -0.00258
|
|
86 9 H 1S 0.03717 0.00000 -0.00210 0.02954 0.00000
|
|
87 2S 0.01453 0.00000 -0.00781 0.00901 0.00000
|
|
88 3PX -0.00165 0.00000 -0.00501 -0.00234 0.00000
|
|
89 3PY -0.00524 0.00000 -0.00365 -0.00355 0.00000
|
|
90 3PZ 0.00000 0.00555 0.00000 0.00000 0.00370
|
|
66 67 68 69 70
|
|
66 6D 0 0.00112
|
|
67 6D+1 0.00000 0.00111
|
|
68 6D-1 0.00000 0.00043 0.00212
|
|
69 6D+2 0.00018 0.00000 0.00000 0.00335
|
|
70 6D-2 -0.00055 0.00000 0.00000 0.00057 0.00140
|
|
71 6 H 1S -0.00201 0.00000 0.00000 0.00679 -0.00654
|
|
72 2S 0.00024 0.00000 0.00000 0.00365 -0.00196
|
|
73 3PX 0.00006 0.00000 0.00000 0.00009 -0.00079
|
|
74 3PY 0.00034 0.00000 0.00000 0.00035 0.00027
|
|
75 3PZ 0.00000 -0.00002 0.00092 0.00000 0.00000
|
|
76 7 H 1S -0.00127 0.00000 0.00000 -0.00012 0.00288
|
|
77 2S -0.00120 0.00000 0.00000 -0.00084 0.00154
|
|
78 3PX -0.00017 0.00000 0.00000 0.00014 -0.00016
|
|
79 3PY -0.00009 0.00000 0.00000 -0.00013 -0.00016
|
|
80 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00004 0.00000 0.00000 -0.00164 0.00110
|
|
82 2S -0.00083 0.00000 0.00000 -0.00030 0.00131
|
|
83 3PX -0.00012 0.00000 0.00000 0.00023 0.00015
|
|
84 3PY -0.00002 0.00000 0.00000 -0.00005 -0.00018
|
|
85 3PZ 0.00000 0.00047 -0.00036 0.00000 0.00000
|
|
86 9 H 1S -0.00240 0.00000 0.00000 -0.00194 -0.00940
|
|
87 2S -0.00034 0.00000 0.00000 -0.00194 -0.00370
|
|
88 3PX 0.00041 0.00000 0.00000 -0.00043 0.00016
|
|
89 3PY 0.00010 0.00000 0.00000 0.00028 -0.00071
|
|
90 3PZ 0.00000 0.00073 0.00009 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.38177
|
|
72 2S 0.10869 0.03360
|
|
73 3PX 0.02999 0.00806 0.00267
|
|
74 3PY -0.00983 -0.00241 -0.00076 0.00054
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
76 7 H 1S -0.01300 -0.00946 -0.00045 -0.00467 0.00000
|
|
77 2S -0.00723 -0.00378 -0.00093 -0.00146 0.00000
|
|
78 3PX 0.00392 0.00141 0.00009 -0.00017 0.00000
|
|
79 3PY 0.00078 0.00091 -0.00018 0.00038 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
81 8 H 1S -0.01246 -0.01255 0.00040 -0.00060 0.00000
|
|
82 2S -0.00951 -0.00520 -0.00066 -0.00005 0.00000
|
|
83 3PX -0.00006 0.00073 -0.00012 0.00007 0.00000
|
|
84 3PY 0.00004 0.00041 -0.00004 0.00010 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
86 9 H 1S -0.01059 -0.01508 0.00117 -0.00069 0.00000
|
|
87 2S -0.01415 -0.00736 -0.00039 0.00001 0.00000
|
|
88 3PX -0.00057 0.00036 -0.00005 0.00007 0.00000
|
|
89 3PY 0.00044 -0.00063 0.00024 0.00001 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.37900
|
|
77 2S 0.08599 0.02366
|
|
78 3PX 0.00044 0.00014 0.00040
|
|
79 3PY -0.04305 -0.00851 -0.00002 0.00530
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
81 8 H 1S -0.01724 -0.00999 -0.00355 0.00046 0.00000
|
|
82 2S -0.01186 -0.00399 -0.00134 0.00113 0.00000
|
|
83 3PX 0.00044 0.00085 0.00009 0.00017 0.00000
|
|
84 3PY -0.00483 -0.00154 0.00018 0.00041 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
86 9 H 1S -0.01728 -0.01067 0.00138 0.00041 0.00000
|
|
87 2S -0.00930 -0.00533 0.00062 0.00026 0.00000
|
|
88 3PX 0.00048 0.00044 -0.00003 0.00001 0.00000
|
|
89 3PY -0.00061 -0.00048 0.00002 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.37744
|
|
82 2S 0.11789 0.04029
|
|
83 3PX -0.02928 -0.00836 0.00253
|
|
84 3PY -0.01059 -0.00289 0.00083 0.00059
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
86 9 H 1S -0.00885 -0.00445 -0.00094 0.00190 0.00000
|
|
87 2S -0.00598 -0.00206 -0.00018 0.00125 0.00000
|
|
88 3PX -0.00215 -0.00112 0.00010 -0.00004 0.00000
|
|
89 3PY -0.00167 -0.00137 -0.00006 -0.00006 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.38374
|
|
87 2S 0.12214 0.04105
|
|
88 3PX -0.01635 -0.00489 0.00096
|
|
89 3PY 0.02660 0.00793 -0.00108 0.00219
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05997
|
|
2 2S -0.02345 0.31594
|
|
3 3S -0.01618 0.14616 0.13191
|
|
4 4PX 0.00000 0.00000 0.00000 0.37923
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38994
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.05778 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04489
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00024 0.00001 0.00000
|
|
16 2S 0.00000 -0.00030 -0.00280 -0.00092 0.00000
|
|
17 3S 0.00015 -0.00241 -0.00188 -0.00542 0.00002
|
|
18 4PX 0.00001 -0.00091 -0.00517 -0.00233 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00002 0.00000 -0.00013
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00054 -0.00573 -0.00743 -0.00785 -0.00003
|
|
22 5PY 0.00000 -0.00004 -0.00005 0.00000 -0.00039
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.00001 -0.00010 0.00007 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00024 0.00026 0.00112 0.00001
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
29 3 C 1S 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
30 2S 0.00000 -0.00031 -0.00575 -0.00062 -0.00039
|
|
31 3S 0.00013 -0.00262 -0.00976 -0.00331 -0.00282
|
|
32 4PX 0.00001 -0.00062 -0.00514 -0.00023 -0.00170
|
|
33 4PY 0.00000 -0.00044 -0.00372 -0.00071 0.00005
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00059 -0.00776 -0.00981 -0.00206 -0.00773
|
|
36 5PY 0.00033 -0.00442 -0.00858 -0.00094 -0.00029
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 -0.00017 0.00015 0.00004
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00001 -0.00006 0.00004 -0.00013
|
|
42 6D-2 -0.00001 0.00062 0.00040 0.00065 0.00107
|
|
43 4 N 1S 0.00000 -0.00031 0.00046 -0.00125 -0.00076
|
|
44 2S -0.00019 0.00613 -0.00220 0.01925 0.01151
|
|
45 3S -0.00106 0.00416 -0.01112 0.02687 0.01471
|
|
46 4PX -0.00074 0.01788 0.00860 0.02866 0.02914
|
|
47 4PY -0.00036 0.00938 0.00492 0.02128 0.00502
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.00273 0.02170 0.01062 0.00891 0.02585
|
|
50 5PY -0.00176 0.01237 0.00547 0.01526 -0.00250
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00007 0.00049 0.00004 0.00022 0.00014
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00002 0.00024 0.00010 0.00019 0.00229
|
|
56 6D-2 -0.00023 0.00234 0.00052 0.00273 0.00031
|
|
57 5 N 1S 0.00000 -0.00041 0.00008 -0.00013 -0.00211
|
|
58 2S -0.00024 0.00628 0.00180 0.00188 0.02774
|
|
59 3S -0.00085 0.00053 -0.00471 0.00049 0.02019
|
|
60 4PX -0.00012 0.00201 0.00379 0.00051 0.00945
|
|
61 4PY -0.00171 0.04005 0.01269 0.00910 0.08158
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00007 -0.00139 0.00438 0.00125 0.00236
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79 3PY 0.00000 0.00000 -0.00163 0.01201 0.00754
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.00005 0.00032 0.00000 -0.00026 -0.00371
|
|
82 2S -0.00005 0.00005 0.00020 -0.00243 -0.00767
|
|
83 3PX 0.00000 0.00003 0.00000 0.00002 0.00001
|
|
84 3PY 0.00000 0.00003 0.00000 0.00000 0.00005
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00146 0.00520 0.00000 0.00000 0.00010
|
|
87 2S 0.00010 0.00038 -0.00001 0.00015 0.00091
|
|
88 3PX -0.00023 -0.00009 0.00000 0.00000 0.00000
|
|
89 3PY -0.00017 0.00004 0.00000 0.00000 0.00001
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4PX 0.45850
|
|
47 4PY 0.00000 0.44790
|
|
48 4PZ 0.00000 0.00000 0.58320
|
|
49 5PX 0.13208 0.00000 0.00000 0.14166
|
|
50 5PY 0.00000 0.09288 0.00000 0.00000 0.07571
|
|
51 5PZ 0.00000 0.00000 0.24457 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00000 -0.00002 0.00007
|
|
58 2S 0.00001 -0.00006 0.00000 0.00028 -0.00123
|
|
59 3S 0.00004 -0.00120 0.00000 0.00091 -0.00386
|
|
60 4PX 0.00000 -0.00007 0.00000 0.00001 -0.00022
|
|
61 4PY -0.00009 -0.00034 0.00000 -0.00209 -0.00200
|
|
62 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
63 5PX 0.00008 -0.00139 0.00000 0.00097 -0.00123
|
|
64 5PY -0.00213 -0.00554 0.00000 -0.00706 -0.00590
|
|
65 5PZ 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
66 6D 0 -0.00001 -0.00001 0.00000 -0.00004 -0.00002
|
|
67 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00002 0.00003 0.00000 0.00004 0.00007
|
|
70 6D-2 0.00001 -0.00002 0.00000 -0.00006 -0.00003
|
|
71 6 H 1S -0.00086 -0.00006 0.00000 -0.00700 -0.00045
|
|
72 2S -0.00229 -0.00008 0.00000 -0.00584 -0.00030
|
|
73 3PX 0.00004 0.00000 0.00000 0.00016 0.00000
|
|
74 3PY 0.00001 -0.00001 0.00000 0.00012 -0.00010
|
|
75 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 7 H 1S 0.00001 0.12249 0.00000 0.00001 0.07697
|
|
77 2S 0.00000 0.01347 0.00000 0.00001 0.01610
|
|
78 3PX 0.00279 0.00000 0.00000 0.00259 0.00000
|
|
79 3PY 0.00001 0.01497 0.00000 0.00000 0.00084
|
|
80 3PZ 0.00000 0.00000 0.00546 0.00000 0.00000
|
|
81 8 H 1S -0.00070 -0.00004 0.00000 -0.00423 -0.00038
|
|
82 2S -0.00209 -0.00005 0.00000 -0.00426 -0.00026
|
|
83 3PX 0.00005 0.00000 0.00000 0.00035 0.00001
|
|
84 3PY 0.00001 -0.00001 0.00000 0.00011 -0.00011
|
|
85 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.00000 0.00000 0.00009 0.00015
|
|
87 2S 0.00008 0.00017 0.00000 0.00049 0.00076
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PZ 0.38349
|
|
52 6D 0 0.00000 0.00032
|
|
53 6D+1 0.00000 0.00000 0.00144
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00038
|
|
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00144
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
59 3S 0.00000 -0.00001 0.00000 0.00000 0.00002
|
|
60 4PX 0.00000 0.00001 0.00000 0.00000 -0.00003
|
|
61 4PY 0.00000 0.00002 0.00000 0.00000 0.00010
|
|
62 4PZ -0.00312 0.00000 0.00001 0.00001 0.00000
|
|
63 5PX 0.00000 0.00002 0.00000 0.00000 -0.00011
|
|
64 5PY 0.00000 0.00008 0.00000 0.00000 0.00031
|
|
65 5PZ -0.01684 0.00000 0.00014 0.00010 0.00000
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
71 6 H 1S 0.00000 0.00002 0.00000 0.00000 0.00021
|
|
72 2S 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 3PZ 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00029 0.00000 0.00000 0.00374
|
|
77 2S 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00004 0.00000 0.00000 0.00017
|
|
80 3PZ 0.00737 0.00000 0.00000 -0.00018 0.00000
|
|
81 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00022
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6D-2 0.00164
|
|
57 5 N 1S 0.00000 2.07711
|
|
58 2S 0.00001 -0.03244 0.38775
|
|
59 3S 0.00000 -0.03724 0.31419 0.41804
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.47460
|
|
61 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.00003 0.00000 0.00000 0.00000 0.15248
|
|
64 5PY 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.00003 0.00001 -0.00039 -0.00277 -0.00042
|
|
72 2S -0.00003 0.00011 -0.00137 -0.00206 -0.00075
|
|
73 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00002
|
|
74 3PY 0.00000 0.00000 0.00002 0.00011 0.00001
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
77 2S 0.00000 0.00000 0.00000 -0.00007 0.00002
|
|
78 3PX -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.00003 0.00000 0.00000 0.00004 0.00000
|
|
82 2S -0.00004 0.00000 -0.00001 -0.00008 0.00032
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.00000 -0.00032 -0.00384 -0.00043
|
|
87 2S -0.00001 0.00011 -0.00128 -0.00465 -0.00171
|
|
88 3PX 0.00000 0.00000 0.00002 0.00008 0.00010
|
|
89 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.52801
|
|
62 4PZ 0.00000 0.39757
|
|
63 5PX 0.00000 0.00000 0.19428
|
|
64 5PY 0.18254 0.00000 0.00000 0.24908
|
|
65 5PZ 0.00000 0.15496 0.00000 0.00000 0.22357
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.00031 0.00000 -0.00425 0.00113 0.00000
|
|
72 2S -0.00187 0.00000 -0.00190 -0.00310 0.00000
|
|
73 3PX -0.00004 0.00000 0.00009 -0.00028 0.00000
|
|
74 3PY 0.00008 0.00000 -0.00011 0.00047 0.00000
|
|
75 3PZ 0.00000 0.00002 0.00000 0.00000 0.00030
|
|
76 7 H 1S 0.00000 0.00000 0.00006 0.00065 0.00000
|
|
77 2S 0.00052 0.00000 0.00023 0.00287 0.00000
|
|
78 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
81 8 H 1S 0.00000 0.00000 0.00024 0.00009 0.00000
|
|
82 2S 0.00010 0.00000 0.00204 0.00083 0.00000
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00023 0.00000 -0.00035 -0.00233 0.00000
|
|
87 2S -0.00048 0.00000 -0.00249 -0.00135 0.00000
|
|
88 3PX -0.00001 0.00000 0.00073 -0.00021 0.00000
|
|
89 3PY 0.00001 0.00000 -0.00032 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00015
|
|
66 67 68 69 70
|
|
66 6D 0 0.00112
|
|
67 6D+1 0.00000 0.00111
|
|
68 6D-1 0.00000 0.00000 0.00212
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00335
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
71 6 H 1S 0.00003 0.00000 0.00000 -0.00003 0.00015
|
|
72 2S -0.00001 0.00000 0.00000 -0.00003 0.00008
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
74 3PY 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 2S 0.00001 0.00000 0.00000 0.00001 0.00001
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00003 0.00000 0.00000 -0.00003 0.00016
|
|
87 2S 0.00001 0.00000 0.00000 -0.00005 0.00012
|
|
88 3PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.38177
|
|
72 2S 0.07444 0.03360
|
|
73 3PX 0.00000 0.00000 0.00267
|
|
74 3PY 0.00000 0.00000 0.00000 0.00054
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
76 7 H 1S -0.00005 -0.00069 0.00000 -0.00001 0.00000
|
|
77 2S -0.00053 -0.00093 -0.00005 -0.00005 0.00000
|
|
78 3PX -0.00001 -0.00007 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
82 2S -0.00001 -0.00011 0.00000 0.00000 0.00000
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
87 2S -0.00002 -0.00017 0.00000 0.00000 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.37900
|
|
77 2S 0.05889 0.02366
|
|
78 3PX 0.00000 0.00000 0.00040
|
|
79 3PY 0.00000 0.00000 0.00000 0.00530
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
81 8 H 1S -0.00007 -0.00071 -0.00001 0.00000 0.00000
|
|
82 2S -0.00085 -0.00097 -0.00007 -0.00004 0.00000
|
|
83 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
84 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
87 2S -0.00001 -0.00012 0.00000 0.00000 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.37744
|
|
82 2S 0.08074 0.04029
|
|
83 3PX 0.00000 0.00000 0.00253
|
|
84 3PY 0.00000 0.00000 0.00000 0.00059
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
86 9 H 1S -0.00001 -0.00022 0.00000 0.00000 0.00000
|
|
87 2S -0.00029 -0.00039 0.00000 -0.00005 0.00000
|
|
88 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.38374
|
|
87 2S 0.08365 0.04105
|
|
88 3PX 0.00000 0.00000 0.00096
|
|
89 3PY 0.00000 0.00000 0.00000 0.00219
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
Gross orbital populations:
|
|
1
|
|
1 1 C 1S 1.99847
|
|
2 2S 0.68000
|
|
3 3S 0.33665
|
|
4 4PX 0.70197
|
|
5 4PY 0.70708
|
|
6 4PZ 0.55855
|
|
7 5PX 0.09294
|
|
8 5PY 0.12609
|
|
9 5PZ 0.39741
|
|
10 6D 0 0.00661
|
|
11 6D+1 0.01214
|
|
12 6D-1 0.03175
|
|
13 6D+2 0.03961
|
|
14 6D-2 0.05659
|
|
15 2 C 1S 1.99848
|
|
16 2S 0.66205
|
|
17 3S 0.40779
|
|
18 4PX 0.68112
|
|
19 4PY 0.71898
|
|
20 4PZ 0.60386
|
|
21 5PX 0.13289
|
|
22 5PY 0.17220
|
|
23 5PZ 0.47828
|
|
24 6D 0 0.00581
|
|
25 6D+1 0.01102
|
|
26 6D-1 0.02024
|
|
27 6D+2 0.02548
|
|
28 6D-2 0.03991
|
|
29 3 C 1S 1.99855
|
|
30 2S 0.66385
|
|
31 3S 0.42666
|
|
32 4PX 0.68132
|
|
33 4PY 0.74140
|
|
34 4PZ 0.57570
|
|
35 5PX 0.14996
|
|
36 5PY 0.15081
|
|
37 5PZ 0.45602
|
|
38 6D 0 0.00544
|
|
39 6D+1 0.01840
|
|
40 6D-1 0.01173
|
|
41 6D+2 0.03298
|
|
42 6D-2 0.03696
|
|
43 4 N 1S 1.99870
|
|
44 2S 0.73069
|
|
45 3S 0.67184
|
|
46 4PX 0.77687
|
|
47 4PY 0.77118
|
|
48 4PZ 0.88555
|
|
49 5PX 0.37574
|
|
50 5PY 0.28824
|
|
51 5PZ 0.69537
|
|
52 6D 0 0.00277
|
|
53 6D+1 0.01034
|
|
54 6D-1 0.00260
|
|
55 6D+2 0.01298
|
|
56 6D-2 0.01310
|
|
57 5 N 1S 1.99892
|
|
58 2S 0.77798
|
|
59 3S 0.78536
|
|
60 4PX 0.78738
|
|
61 4PY 0.85731
|
|
62 4PZ 0.64136
|
|
63 5PX 0.42652
|
|
64 5PY 0.48897
|
|
65 5PZ 0.53906
|
|
66 6D 0 0.00541
|
|
67 6D+1 0.00664
|
|
68 6D-1 0.00960
|
|
69 6D+2 0.02023
|
|
70 6D-2 0.00711
|
|
71 6 H 1S 0.75906
|
|
72 2S 0.15879
|
|
73 3PX 0.02179
|
|
74 3PY 0.00507
|
|
75 3PZ 0.00610
|
|
76 7 H 1S 0.72302
|
|
77 2S 0.09465
|
|
78 3PX 0.00606
|
|
79 3PY 0.03802
|
|
80 3PZ 0.01421
|
|
81 8 H 1S 0.75376
|
|
82 2S 0.16997
|
|
83 3PX 0.02081
|
|
84 3PY 0.00585
|
|
85 3PZ 0.00739
|
|
86 9 H 1S 0.76167
|
|
87 2S 0.17895
|
|
88 3PX 0.00861
|
|
89 3PY 0.01797
|
|
90 3PZ 0.00668
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.563769 -0.129532 -0.165950 0.460471 0.608745 0.425077
|
|
2 C -0.129532 4.791331 0.626403 0.407989 -0.093217 0.003556
|
|
3 C -0.165950 0.626403 4.634676 -0.080977 0.517552 0.003131
|
|
4 N 0.460471 0.407989 -0.080977 6.185743 -0.081629 -0.029021
|
|
5 N 0.608745 -0.093217 0.517552 -0.081629 6.428060 -0.017041
|
|
6 H 0.425077 0.003556 0.003131 -0.029021 -0.017041 0.567932
|
|
7 H -0.025452 -0.027077 0.006839 0.395416 0.004400 -0.002449
|
|
8 H 0.003899 0.419864 -0.023529 -0.024920 0.003581 -0.000145
|
|
9 H 0.004832 -0.041202 0.431617 0.002887 -0.018576 -0.000217
|
|
7 8 9
|
|
1 C -0.025452 0.003899 0.004832
|
|
2 C -0.027077 0.419864 -0.041202
|
|
3 C 0.006839 -0.023529 0.431617
|
|
4 N 0.395416 -0.024920 0.002887
|
|
5 N 0.004400 0.003581 -0.018576
|
|
6 H -0.002449 -0.000145 -0.000217
|
|
7 H 0.527264 -0.002826 -0.000151
|
|
8 H -0.002826 0.582900 -0.001049
|
|
9 H -0.000151 -0.001049 0.595735
|
|
Mulliken charges:
|
|
1
|
|
1 C 0.254142
|
|
2 C 0.041885
|
|
3 C 0.050238
|
|
4 N -0.235958
|
|
5 N -0.351875
|
|
6 H 0.049177
|
|
7 H 0.124037
|
|
8 H 0.042227
|
|
9 H 0.026125
|
|
Sum of Mulliken charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.303320
|
|
2 C 0.084112
|
|
3 C 0.076364
|
|
4 N -0.111920
|
|
5 N -0.351875
|
|
Electronic spatial extent (au): <R**2>= 284.2518
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -26.2306 YY= -25.4843 ZZ= -31.9729
|
|
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.6653 YY= 2.4117 ZZ= -4.0770
|
|
XY= -3.4274 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763
|
|
XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860
|
|
XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824
|
|
N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02
|
|
Symmetry A' KE= 2.168496814662D+02
|
|
Symmetry A" KE= 7.737835744255D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.621810 22.120751
|
|
2 O -15.541384 22.127159
|
|
3 O -11.295691 16.026920
|
|
4 O -11.261604 16.025014
|
|
5 O -11.241688 16.026614
|
|
6 O -1.338798 1.797523
|
|
7 O -1.163138 2.049450
|
|
8 O -1.005057 1.677048
|
|
9 O -0.825242 1.620993
|
|
10 O -0.796070 1.562505
|
|
11 O -0.755313 1.181629
|
|
12 O -0.604451 1.521682
|
|
13 O -0.598461 1.395295
|
|
14 O -0.593580 1.193510
|
|
15 O -0.565193 1.418678
|
|
16 O -0.430651 1.873579
|
|
17 O -0.393053 1.510779
|
|
18 O -0.316682 1.164629
|
|
19 V 0.172375 0.660599
|
|
20 V 0.183759 1.420775
|
|
21 V 0.222424 0.593320
|
|
22 V 0.228764 0.719466
|
|
23 V 0.236689 1.415547
|
|
24 V 0.245599 0.614004
|
|
25 V 0.373921 1.235457
|
|
26 V 0.393578 1.208419
|
|
27 V 0.447671 1.169771
|
|
28 V 0.462631 1.233615
|
|
29 V 0.594866 1.757211
|
|
30 V 0.624504 1.994402
|
|
31 V 0.677192 1.842745
|
|
32 V 0.681581 1.881276
|
|
33 V 0.716179 1.843993
|
|
34 V 0.727353 1.896215
|
|
35 V 0.767624 2.185010
|
|
36 V 0.792510 2.125998
|
|
37 V 0.818237 2.359422
|
|
38 V 0.832336 2.544856
|
|
39 V 0.909068 1.994370
|
|
40 V 0.934902 2.722205
|
|
41 V 0.956117 2.336622
|
|
42 V 1.004411 2.411918
|
|
43 V 1.043369 2.854704
|
|
44 V 1.078123 2.221144
|
|
45 V 1.099085 2.602813
|
|
46 V 1.105825 1.797290
|
|
47 V 1.147009 2.950930
|
|
48 V 1.167963 2.304504
|
|
49 V 1.190746 2.213264
|
|
50 V 1.290893 1.963543
|
|
51 V 1.321121 1.982116
|
|
52 V 1.325514 2.507426
|
|
53 V 1.361597 1.970506
|
|
54 V 1.412588 2.397070
|
|
55 V 1.455073 2.563618
|
|
56 V 1.475569 2.155901
|
|
57 V 1.561199 2.519767
|
|
58 V 1.686400 2.439443
|
|
59 V 1.743949 2.434540
|
|
60 V 1.782196 2.767455
|
|
61 V 1.805938 2.334518
|
|
62 V 1.822497 2.780533
|
|
63 V 1.871136 2.712775
|
|
64 V 1.910453 2.445032
|
|
65 V 1.954359 3.045525
|
|
66 V 1.959659 2.625935
|
|
67 V 2.057804 3.421615
|
|
68 V 2.076293 2.625166
|
|
69 V 2.101441 3.137643
|
|
70 V 2.141558 3.278728
|
|
71 V 2.174860 3.294468
|
|
72 V 2.212050 2.793820
|
|
73 V 2.258498 3.621645
|
|
74 V 2.408532 3.458266
|
|
75 V 2.415468 3.321584
|
|
76 V 2.475342 4.030610
|
|
77 V 2.580932 3.929699
|
|
78 V 2.608799 4.070709
|
|
79 V 2.657117 3.419918
|
|
80 V 2.750306 3.584202
|
|
81 V 2.775412 4.286655
|
|
82 V 2.782404 3.626729
|
|
83 V 2.861264 4.343127
|
|
84 V 2.926774 4.415026
|
|
85 V 3.035046 4.640101
|
|
86 V 3.056822 4.452982
|
|
87 V 3.133279 4.670959
|
|
88 V 3.207748 4.862063
|
|
89 V 3.528987 4.806316
|
|
90 V 3.799528 5.273627
|
|
Total kinetic energy from orbitals= 2.245875172105D+02
|
|
Leave Link 601 at Tue Nov 3 23:50:28 2020, MaxMem= 33554432 cpu: 13.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0
|
|
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156
|
|
,1.0901381709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,-
|
|
1.0213513146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.2
|
|
015288371,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742
|
|
319948,0.\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.94208
|
|
61871,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225
|
|
.5557866\MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDQ=-
|
|
225.579656\CCSD=-225.5795556\CCSD(T)=-225.6098794\RMSD=8.712e-09\PG=CS
|
|
[SG(C3H4N2)]\\@
|
|
|
|
|
|
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER,
|
|
ANNOUNCING THAT HE WAS GOING TO A FAT FARM:
|
|
"A WAIST IS A TERRIBLE THING TO MIND."
|
|
Job cpu time: 0 days 6 hours 40 minutes 42.1 seconds.
|
|
File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Nov 3 23:50:29 2020.
|