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srDFT_G2/G09/Large_core/Molecules/v5z/C2H4.out
Pierre-Francois Loos 78025c4826 vqz
2019-04-02 09:22:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=C2H4.inp
Output=C2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-111660.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111661.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
1-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 RCC
H 1 RCH 2 HCC
H 1 RCH 2 HCC 3 180. 0
H 2 RCH 1 HCC 3 0. 0
H 2 RCH 1 HCC 3 180. 0
Variables:
RCC 1.32719
RCH 1.08577
HCC 121.95018
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.327189
3 1 0 0.921289 0.000000 -0.574572
4 1 0 -0.921289 0.000000 -0.574572
5 1 0 0.921289 0.000000 1.901761
6 1 0 -0.921289 0.000000 1.901761
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.327189 0.000000
3 H 1.085775 2.113165 0.000000
4 H 1.085775 2.113165 1.842578 0.000000
5 H 2.113165 1.085775 2.476333 3.086635 0.000000
6 H 2.113165 1.085775 3.086635 2.476333 1.842578
6
6 H 0.000000
Stoichiometry C2H4
Framework group D2H[C2"(C.C),SG(H4)]
Deg. of freedom 3
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.663594
2 6 0 0.000000 0.000000 -0.663594
3 1 0 0.000000 0.921289 1.238166
4 1 0 0.000000 -0.921289 1.238166
5 1 0 0.000000 0.921289 -1.238166
6 1 0 0.000000 -0.921289 -1.238166
---------------------------------------------------------------------
Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
Leave Link 202 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 8 primitive shells out of 156 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
0.9677000000D+05 0.4625203266D-04
0.1450000000D+05 0.3324069183D-03
0.3300000000D+04 0.1767277677D-02
0.9358000000D+03 0.7354171702D-02
0.3062000000D+03 0.2611963959D-01
0.1113000000D+03 0.7807287867D-01
0.4390000000D+02 0.1959607249D+00
0.1840000000D+02 0.3683568961D+00
0.8054000000D+01 0.4404591813D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
0.9358000000D+03 -0.5149307386D-04
0.3062000000D+03 -0.1884316386D-03
0.1113000000D+03 -0.2667334384D-02
0.4390000000D+02 -0.1333849355D-01
0.1840000000D+02 -0.7549891227D-01
0.8054000000D+01 -0.2599952349D+00
0.3637000000D+01 -0.6974918333D+00
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
0.1656000000D+01 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
0.6333000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008
0.2545000000D+00 0.1000000000D+01
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008
0.1019000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008
0.1018000000D+03 0.6748259919D-02
0.2404000000D+02 0.5283486105D-01
0.7571000000D+01 0.2398548186D+00
0.2732000000D+01 0.7877211236D+00
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.254011736008
0.1085000000D+01 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008
0.4496000000D+00 0.1000000000D+01
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008
0.1876000000D+00 0.1000000000D+01
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008
0.7606000000D-01 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008
0.3134000000D+01 0.1000000000D+01
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008
0.1233000000D+01 0.1000000000D+01
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008
0.1910000000D+00 0.1000000000D+01
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008
0.2006000000D+01 0.1000000000D+01
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008
0.8380000000D+00 0.1000000000D+01
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008
0.3500000000D+00 0.1000000000D+01
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008
0.1753000000D+01 0.1000000000D+01
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008
0.6780000000D+00 0.1000000000D+01
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.254011736008
0.1259000000D+01 0.1000000000D+01
Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.254011736008
0.9677000000D+05 0.4625203266D-04
0.1450000000D+05 0.3324069183D-03
0.3300000000D+04 0.1767277677D-02
0.9358000000D+03 0.7354171702D-02
0.3062000000D+03 0.2611963959D-01
0.1113000000D+03 0.7807287867D-01
0.4390000000D+02 0.1959607249D+00
0.1840000000D+02 0.3683568961D+00
0.8054000000D+01 0.4404591813D+00
Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.254011736008
0.9358000000D+03 -0.5149307386D-04
0.3062000000D+03 -0.1884316386D-03
0.1113000000D+03 -0.2667334384D-02
0.4390000000D+02 -0.1333849355D-01
0.1840000000D+02 -0.7549891227D-01
0.8054000000D+01 -0.2599952349D+00
0.3637000000D+01 -0.6974918333D+00
Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.254011736008
0.1656000000D+01 0.1000000000D+01
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.254011736008
0.6333000000D+00 0.1000000000D+01
Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.254011736008
0.2545000000D+00 0.1000000000D+01
Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.254011736008
0.1019000000D+00 0.1000000000D+01
Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.254011736008
0.1018000000D+03 0.6748259919D-02
0.2404000000D+02 0.5283486105D-01
0.7571000000D+01 0.2398548186D+00
0.2732000000D+01 0.7877211236D+00
Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.254011736008
0.1085000000D+01 0.1000000000D+01
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.254011736008
0.4496000000D+00 0.1000000000D+01
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.254011736008
0.1876000000D+00 0.1000000000D+01
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.254011736008
0.7606000000D-01 0.1000000000D+01
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.254011736008
0.3134000000D+01 0.1000000000D+01
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.254011736008
0.1233000000D+01 0.1000000000D+01
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.254011736008
0.4850000000D+00 0.1000000000D+01
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.254011736008
0.1910000000D+00 0.1000000000D+01
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.254011736008
0.2006000000D+01 0.1000000000D+01
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.254011736008
0.8380000000D+00 0.1000000000D+01
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.254011736008
0.3500000000D+00 0.1000000000D+01
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.254011736008
0.1753000000D+01 0.1000000000D+01
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.254011736008
0.6780000000D+00 0.1000000000D+01
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.254011736008
0.1259000000D+01 0.1000000000D+01
Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 1.740983911482 2.339795424280
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 1.740983911482 2.339795424280
0.1283000000D+01 0.1000000000D+01
Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 1.740983911482 2.339795424280
0.4655000000D+00 0.1000000000D+01
Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 1.740983911482 2.339795424280
0.1811000000D+00 0.1000000000D+01
Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 1.740983911482 2.339795424280
0.7279000000D-01 0.1000000000D+01
Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 1.740983911482 2.339795424280
0.4516000000D+01 0.1000000000D+01
Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 1.740983911482 2.339795424280
0.1712000000D+01 0.1000000000D+01
Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 1.740983911482 2.339795424280
0.6490000000D+00 0.1000000000D+01
Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 1.740983911482 2.339795424280
0.2460000000D+00 0.1000000000D+01
Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 1.740983911482 2.339795424280
0.2950000000D+01 0.1000000000D+01
Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 1.740983911482 2.339795424280
0.1206000000D+01 0.1000000000D+01
Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 1.740983911482 2.339795424280
0.4930000000D+00 0.1000000000D+01
Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 1.740983911482 2.339795424280
0.2506000000D+01 0.1000000000D+01
Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 1.740983911482 2.339795424280
0.8750000000D+00 0.1000000000D+01
Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 1.740983911482 2.339795424280
0.2358000000D+01 0.1000000000D+01
Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 -1.740983911482 2.339795424280
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H4 Shell 59 S 1 bf 239 - 239 0.000000000000 -1.740983911482 2.339795424280
0.1283000000D+01 0.1000000000D+01
Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 -1.740983911482 2.339795424280
0.4655000000D+00 0.1000000000D+01
Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 -1.740983911482 2.339795424280
0.1811000000D+00 0.1000000000D+01
Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 -1.740983911482 2.339795424280
0.7279000000D-01 0.1000000000D+01
Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 -1.740983911482 2.339795424280
0.4516000000D+01 0.1000000000D+01
Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 -1.740983911482 2.339795424280
0.1712000000D+01 0.1000000000D+01
Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 -1.740983911482 2.339795424280
0.6490000000D+00 0.1000000000D+01
Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 -1.740983911482 2.339795424280
0.2460000000D+00 0.1000000000D+01
Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 -1.740983911482 2.339795424280
0.2950000000D+01 0.1000000000D+01
Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 -1.740983911482 2.339795424280
0.1206000000D+01 0.1000000000D+01
Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 -1.740983911482 2.339795424280
0.4930000000D+00 0.1000000000D+01
Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 -1.740983911482 2.339795424280
0.2506000000D+01 0.1000000000D+01
Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 -1.740983911482 2.339795424280
0.8750000000D+00 0.1000000000D+01
Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 -1.740983911482 2.339795424280
0.2358000000D+01 0.1000000000D+01
Atom H5 Shell 73 S 4 bf 293 - 293 0.000000000000 1.740983911482 -2.339795424280
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H5 Shell 74 S 1 bf 294 - 294 0.000000000000 1.740983911482 -2.339795424280
0.1283000000D+01 0.1000000000D+01
Atom H5 Shell 75 S 1 bf 295 - 295 0.000000000000 1.740983911482 -2.339795424280
0.4655000000D+00 0.1000000000D+01
Atom H5 Shell 76 S 1 bf 296 - 296 0.000000000000 1.740983911482 -2.339795424280
0.1811000000D+00 0.1000000000D+01
Atom H5 Shell 77 S 1 bf 297 - 297 0.000000000000 1.740983911482 -2.339795424280
0.7279000000D-01 0.1000000000D+01
Atom H5 Shell 78 P 1 bf 298 - 300 0.000000000000 1.740983911482 -2.339795424280
0.4516000000D+01 0.1000000000D+01
Atom H5 Shell 79 P 1 bf 301 - 303 0.000000000000 1.740983911482 -2.339795424280
0.1712000000D+01 0.1000000000D+01
Atom H5 Shell 80 P 1 bf 304 - 306 0.000000000000 1.740983911482 -2.339795424280
0.6490000000D+00 0.1000000000D+01
Atom H5 Shell 81 P 1 bf 307 - 309 0.000000000000 1.740983911482 -2.339795424280
0.2460000000D+00 0.1000000000D+01
Atom H5 Shell 82 D 1 bf 310 - 314 0.000000000000 1.740983911482 -2.339795424280
0.2950000000D+01 0.1000000000D+01
Atom H5 Shell 83 D 1 bf 315 - 319 0.000000000000 1.740983911482 -2.339795424280
0.1206000000D+01 0.1000000000D+01
Atom H5 Shell 84 D 1 bf 320 - 324 0.000000000000 1.740983911482 -2.339795424280
0.4930000000D+00 0.1000000000D+01
Atom H5 Shell 85 F 1 bf 325 - 331 0.000000000000 1.740983911482 -2.339795424280
0.2506000000D+01 0.1000000000D+01
Atom H5 Shell 86 F 1 bf 332 - 338 0.000000000000 1.740983911482 -2.339795424280
0.8750000000D+00 0.1000000000D+01
Atom H5 Shell 87 G 1 bf 339 - 347 0.000000000000 1.740983911482 -2.339795424280
0.2358000000D+01 0.1000000000D+01
Atom H6 Shell 88 S 4 bf 348 - 348 0.000000000000 -1.740983911482 -2.339795424280
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H6 Shell 89 S 1 bf 349 - 349 0.000000000000 -1.740983911482 -2.339795424280
0.1283000000D+01 0.1000000000D+01
Atom H6 Shell 90 S 1 bf 350 - 350 0.000000000000 -1.740983911482 -2.339795424280
0.4655000000D+00 0.1000000000D+01
Atom H6 Shell 91 S 1 bf 351 - 351 0.000000000000 -1.740983911482 -2.339795424280
0.1811000000D+00 0.1000000000D+01
Atom H6 Shell 92 S 1 bf 352 - 352 0.000000000000 -1.740983911482 -2.339795424280
0.7279000000D-01 0.1000000000D+01
Atom H6 Shell 93 P 1 bf 353 - 355 0.000000000000 -1.740983911482 -2.339795424280
0.4516000000D+01 0.1000000000D+01
Atom H6 Shell 94 P 1 bf 356 - 358 0.000000000000 -1.740983911482 -2.339795424280
0.1712000000D+01 0.1000000000D+01
Atom H6 Shell 95 P 1 bf 359 - 361 0.000000000000 -1.740983911482 -2.339795424280
0.6490000000D+00 0.1000000000D+01
Atom H6 Shell 96 P 1 bf 362 - 364 0.000000000000 -1.740983911482 -2.339795424280
0.2460000000D+00 0.1000000000D+01
Atom H6 Shell 97 D 1 bf 365 - 369 0.000000000000 -1.740983911482 -2.339795424280
0.2950000000D+01 0.1000000000D+01
Atom H6 Shell 98 D 1 bf 370 - 374 0.000000000000 -1.740983911482 -2.339795424280
0.1206000000D+01 0.1000000000D+01
Atom H6 Shell 99 D 1 bf 375 - 379 0.000000000000 -1.740983911482 -2.339795424280
0.4930000000D+00 0.1000000000D+01
Atom H6 Shell 100 F 1 bf 380 - 386 0.000000000000 -1.740983911482 -2.339795424280
0.2506000000D+01 0.1000000000D+01
Atom H6 Shell 101 F 1 bf 387 - 393 0.000000000000 -1.740983911482 -2.339795424280
0.8750000000D+00 0.1000000000D+01
Atom H6 Shell 102 G 1 bf 394 - 402 0.000000000000 -1.740983911482 -2.339795424280
0.2358000000D+01 0.1000000000D+01
There are 96 symmetry adapted cartesian basis functions of AG symmetry.
There are 40 symmetry adapted cartesian basis functions of B1G symmetry.
There are 54 symmetry adapted cartesian basis functions of B2G symmetry.
There are 76 symmetry adapted cartesian basis functions of B3G symmetry.
There are 40 symmetry adapted cartesian basis functions of AU symmetry.
There are 96 symmetry adapted cartesian basis functions of B1U symmetry.
There are 76 symmetry adapted cartesian basis functions of B2U symmetry.
There are 54 symmetry adapted cartesian basis functions of B3U symmetry.
There are 69 symmetry adapted basis functions of AG symmetry.
There are 33 symmetry adapted basis functions of B1G symmetry.
There are 42 symmetry adapted basis functions of B2G symmetry.
There are 57 symmetry adapted basis functions of B3G symmetry.
There are 33 symmetry adapted basis functions of AU symmetry.
There are 69 symmetry adapted basis functions of B1U symmetry.
There are 57 symmetry adapted basis functions of B2U symmetry.
There are 42 symmetry adapted basis functions of B3U symmetry.
402 basis functions, 590 primitive gaussians, 532 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.4056044609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 16:34:28 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 402 RedAO= T EigKep= 1.62D-05 NBF= 69 33 42 57 33 69 57 42
NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 69 33 42 57 33 69 57 42
Leave Link 302 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 14.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 16:34:29 2019, MaxMem= 13421772800 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -78.2708444175374
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B3U) (AG) (B2U)
(B1U) (B2G) (B1U) (B2U) (B1G) (AG) (B3G) (B1U)
(B1U) (AU) (B3G) (B3U) (B2U) (AG) (AG) (B1U) (B3G)
(AG) (B3U) (B2G) (B2U) (B1G) (B2G) (B3U) (B3G)
(B1U) (B2U) (AG) (B2G) (B1U) (B1U) (AG) (AU) (B2U)
(B3G) (B1U) (AG) (B2U) (B1G) (B3G) (B3U) (AG)
(AU) (B3U) (B2U) (B3G) (AG) (B1G) (B3G) (B1U)
(B2U) (B2G) (AG) (B1U) (AU) (B2G) (B1U) (B3U)
(B1G) (B1U) (B3G) (B2U) (B3U) (AG) (AG) (AU) (B1U)
(B2G) (B2U) (B2G) (B3G) (B1U) (AG) (B1G) (B3U)
(B1U) (B3G) (B2U) (AG) (B3G) (B3U) (B2G) (AG)
(B2U) (B1U) (B2U) (AU) (B1G) (B3G) (B1U) (AG)
(B3U) (AG) (B2G) (AU) (AG) (B1U) (B3G) (B2U) (B2G)
(B2U) (B3G) (B1U) (B1G) (B3U) (B2U) (AG) (B3U)
(B3G) (B2U) (B1U) (B2G) (AU) (B1G) (AG) (B3G)
(B3U) (B3G) (B2G) (B1U) (AG) (B1G) (AU) (B1U)
(B3U) (AU) (B1G) (AG) (B1U) (B2U) (AG) (B2U) (B2G)
(B1U) (B3G) (AG) (B2U) (B1G) (B2G) (B3U) (AG)
(AU) (B3G) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U)
(AG) (B1G) (B1U) (AU) (AG) (B2U) (AG) (B3G) (B1U)
(B2G) (B2U) (B1G) (AU) (B3U) (B3U) (B1U) (AG)
(B3G) (B3U) (B2U) (B2G) (B1U) (B3G) (AU) (B2U)
(AG) (B2G) (B1U) (B1G) (B3G) (B1U) (AG) (AG) (B3G)
(B2G) (B3U) (B2U) (B1G) (AU) (B3G) (B1U) (AU)
(B2U) (AG) (B2G) (B1U) (B3G) (B1G) (B3U) (B2U)
(B2U) (B3G) (B2G) (AG) (AU) (B1U) (B1U) (B3U)
(B2U) (AG) (B3G) (B2U) (B1U) (B1G) (AG) (B3G)
(B3U) (B3U) (B2G) (B2U) (AG) (B2G) (B3U) (B2G)
(B3G) (AU) (AG) (B1G) (B1U) (AG) (B3G) (B1U) (B2U)
(AG) (B1U) (B1G) (B3U) (B2U) (AU) (B1G) (B2G)
(AG) (AG) (B3U) (B1U) (B3G) (AU) (B3G) (B1U) (B2U)
(B2G) (B3G) (B1G) (B2U) (B1U) (AU) (B3U) (AG)
(B2G) (B1U) (AG) (B2U) (B2G) (B1U) (B3G) (AU)
(B2U) (B3U) (B1U) (B1U) (B2G) (AG) (B3G) (B1G)
(AU) (B3G) (B3U) (B1G) (AG) (B2U) (AG) (B2G) (B3U)
(B3G) (B1G) (AU) (B1U) (AG) (B3G) (B2G) (B1U)
(B2U) (AU) (B3U) (B1G) (B2U) (B1U) (B3U) (AU)
(AG) (B3G) (AG) (B2G) (B2U) (B3G) (B1U) (B1G)
(B1U) (B3U) (B2U) (B2G) (AU) (AG) (B3U) (B1G)
(B1U) (B2G) (B1G) (AG) (B2U) (B3G) (B2U) (B3U)
(B3G) (AG) (AU) (B1G) (B2G) (B3U) (B2G) (B1U)
(AU) (B2U) (AG) (B1U) (B2G) (AU) (B2U) (B3G) (B1U)
(AG) (B3G) (B1U) (AG) (B2U) (B3U) (B3G) (B1U)
(B1G) (AG) (B3G) (AU) (AG) (B2U) (B3G) (B2G) (B1U)
(B2U) (B1U) (B3U) (B1G) (B2G) (AU) (B3G) (B2U)
(AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU) (B2U)
(AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U) (AG) (B1U)
(B2U) (B3G) (AG) (B1U)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Mon Apr 1 16:34:30 2019, MaxMem= 13421772800 cpu: 20.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3693893096.
IVT= 886046 IEndB= 886046 NGot= 13421772800 MDV= 12596619307
LenX= 12596619307 LenY= 12596335751
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 81003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -77.9124824937460
DIIS: error= 5.74D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -77.9124824937460 IErMin= 1 ErrMin= 5.74D-02
ErrMax= 5.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-01 BMatP= 2.39D-01
IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.396 Goal= None Shift= 0.000
GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.15D-04 MaxDP=5.75D-02 OVMax= 1.72D-01
Cycle 2 Pass 1 IDiag 1:
E= -77.9973498198281 Delta-E= -0.084867326082 Rises=F Damp=T
DIIS: error= 2.15D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -77.9973498198281 IErMin= 2 ErrMin= 2.15D-02
ErrMax= 2.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-02 BMatP= 2.39D-01
IDIUse=3 WtCom= 7.85D-01 WtEn= 2.15D-01
Coeff-Com: -0.611D+00 0.161D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.480D+00 0.148D+01
Gap= 0.490 Goal= None Shift= 0.000
RMSDP=2.84D-04 MaxDP=2.96D-02 DE=-8.49D-02 OVMax= 5.22D-02
Cycle 3 Pass 1 IDiag 1:
E= -78.0700967109346 Delta-E= -0.072746891106 Rises=F Damp=F
DIIS: error= 4.16D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -78.0700967109346 IErMin= 3 ErrMin= 4.16D-03
ErrMax= 4.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.63D-02
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02
Coeff-Com: -0.281D-01 0.296D-02 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.269D-01 0.284D-02 0.102D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=2.21D-05 MaxDP=1.03D-03 DE=-7.27D-02 OVMax= 7.18D-03
Cycle 4 Pass 1 IDiag 1:
E= -78.0703910437222 Delta-E= -0.000294332788 Rises=F Damp=F
DIIS: error= 6.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -78.0703910437222 IErMin= 4 ErrMin= 6.72D-04
ErrMax= 6.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 2.85D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03
Coeff-Com: 0.977D-02-0.133D-01-0.167D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.971D-02-0.132D-01-0.166D+00 0.117D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=6.55D-06 MaxDP=2.71D-04 DE=-2.94D-04 OVMax= 1.60D-03
Cycle 5 Pass 1 IDiag 1:
E= -78.0704071867995 Delta-E= -0.000016143077 Rises=F Damp=F
DIIS: error= 1.67D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -78.0704071867995 IErMin= 5 ErrMin= 1.67D-04
ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 7.58D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
Coeff-Com: 0.454D-03 0.239D-03-0.202D-01-0.164D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.453D-03 0.238D-03-0.202D-01-0.163D+00 0.118D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=2.17D-06 MaxDP=9.63D-05 DE=-1.61D-05 OVMax= 4.65D-04
Cycle 6 Pass 1 IDiag 1:
E= -78.0704079870968 Delta-E= -0.000000800297 Rises=F Damp=F
DIIS: error= 9.08D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -78.0704079870968 IErMin= 6 ErrMin= 9.08D-06
ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01
Coeff: -0.188D-03 0.157D-03 0.502D-02 0.545D-02-0.165D+00 0.115D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=3.59D-07 MaxDP=1.79D-05 DE=-8.00D-07 OVMax= 4.34D-05
Cycle 7 Pass 1 IDiag 1:
E= -78.0704079963485 Delta-E= -0.000000009252 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -78.0704079963485 IErMin= 7 ErrMin= 2.39D-06
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 3.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00
Coeff-Com: 0.131D+01
Coeff: 0.230D-04-0.149D-04-0.908D-03 0.195D-02 0.189D-01-0.331D+00
Coeff: 0.131D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=7.18D-08 MaxDP=3.37D-06 DE=-9.25D-09 OVMax= 1.30D-05
Cycle 8 Pass 1 IDiag 1:
E= -78.0704079967906 Delta-E= -0.000000000442 Rises=F Damp=F
DIIS: error= 3.12D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -78.0704079967906 IErMin= 8 ErrMin= 3.12D-07
ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-12 BMatP= 1.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01
Coeff-Com: -0.441D+00 0.136D+01
Coeff: -0.803D-05 0.905D-05 0.203D-03-0.485D-03-0.433D-02 0.907D-01
Coeff: -0.441D+00 0.136D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=1.06D-08 MaxDP=4.94D-07 DE=-4.42D-10 OVMax= 2.79D-06
Cycle 9 Pass 1 IDiag 1:
E= -78.0704079967999 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 6.50D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -78.0704079967999 IErMin= 9 ErrMin= 6.50D-08
ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-14 BMatP= 3.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01
Coeff-Com: 0.114D+00-0.452D+00 0.136D+01
Coeff: 0.182D-05-0.195D-05-0.476D-04 0.140D-03 0.845D-03-0.220D-01
Coeff: 0.114D+00-0.452D+00 0.136D+01
Gap= 0.485 Goal= None Shift= 0.000
RMSDP=2.03D-09 MaxDP=1.12D-07 DE=-9.32D-12 OVMax= 4.62D-07
SCF Done: E(ROHF) = -78.0704079968 A.U. after 9 cycles
NFock= 9 Conv=0.20D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.795012403160D+01 PE=-2.480968042115D+02 EE= 5.867066772215D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 16:35:01 2019, MaxMem= 13421772800 cpu: 739.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.09D-04
Largest core mixing into a valence orbital is 3.60D-05
Largest valence mixing into a core orbital is 2.09D-04
Largest core mixing into a valence orbital is 3.60D-05
Range of M.O.s used for correlation: 3 402
NBasis= 402 NAE= 8 NBE= 8 NFC= 2 NFV= 0
NROrb= 400 NOA= 6 NOB= 6 NVA= 394 NVB= 394
**** Warning!!: The largest alpha MO coefficient is 0.46780303D+02
**** Warning!!: The largest beta MO coefficient is 0.46780303D+02
Singles contribution to E2= -0.1922294413D-14
Leave Link 801 at Mon Apr 1 16:35:13 2019, MaxMem= 13421772800 cpu: 278.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 6 LenV= 13417111293
LASXX= 23965348 LTotXX= 23965348 LenRXX= 48142126
LTotAB= 24176778 MaxLAS= 107997600 LenRXY= 0
NonZer= 72107474 LenScr= 108855296 LnRSAI= 107997600
LnScr1= 162529280 LExtra= 0 Total= 427524302
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 6 LenV= 13417111293
LASXX= 23965348 LTotXX= 23965348 LenRXX= 47410771
LTotAB= 23445423 MaxLAS= 107997600 LenRXY= 0
NonZer= 71376119 LenScr= 107479040 LnRSAI= 107997600
LnScr1= 162529280 LExtra= 0 Total= 425416691
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1283508135D-01 E2= -0.3695914628D-01
alpha-beta T2 = 0.9059349054D-01 E2= -0.2899031218D+00
beta-beta T2 = 0.1283508135D-01 E2= -0.3695914628D-01
ANorm= 0.1056533792D+01
E2 = -0.3638214144D+00 EUMP2 = -0.78434229411176D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.78070407997D+02 E(PMP2)= -0.78434229411D+02
Leave Link 804 at Mon Apr 1 16:36:15 2019, MaxMem= 13421772800 cpu: 1498.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3693009848.
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= 81003 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= 102
NAB= 36 NAA= 15 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
MP4(R+Q)= 0.26107607D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.2104826D-02 conv= 1.00D-05.
RLE energy= -0.3539984452
E3= -0.16012064D-01 EROMP3= -0.78450241475D+02
E4(SDQ)= -0.13523331D-02 ROMP4(SDQ)= -0.78451593808D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.35372587 E(Corr)= -78.424133868
NORM(A)= 0.10525548D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.6360813D-01 conv= 1.00D-05.
RLE energy= -0.3583040428
DE(Corr)= -0.36939605 E(CORR)= -78.439804043 Delta=-1.57D-02
NORM(A)= 0.10545455D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.8854656D-01 conv= 1.00D-05.
RLE energy= -0.3695173160
DE(Corr)= -0.37200141 E(CORR)= -78.442409411 Delta=-2.61D-03
NORM(A)= 0.10601768D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.6661127D-01 conv= 1.00D-05.
RLE energy= -0.3789117682
DE(Corr)= -0.37581258 E(CORR)= -78.446220575 Delta=-3.81D-03
NORM(A)= 0.10669624D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.3660418D-02 conv= 1.00D-05.
RLE energy= -0.3810286595
DE(Corr)= -0.38027272 E(CORR)= -78.450680712 Delta=-4.46D-03
NORM(A)= 0.10688157D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.1170842D-03 conv= 1.00D-05.
RLE energy= -0.3813494617
DE(Corr)= -0.38119803 E(CORR)= -78.451606032 Delta=-9.25D-04
NORM(A)= 0.10691215D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 8.6342239D-04 conv= 1.00D-05.
RLE energy= -0.3813422863
DE(Corr)= -0.38134392 E(CORR)= -78.451751916 Delta=-1.46D-04
NORM(A)= 0.10691231D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.5787697D-04 conv= 1.00D-05.
RLE energy= -0.3813442389
DE(Corr)= -0.38134538 E(CORR)= -78.451753377 Delta=-1.46D-06
NORM(A)= 0.10691226D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 6.6974762D-05 conv= 1.00D-05.
RLE energy= -0.3813437554
DE(Corr)= -0.38134379 E(CORR)= -78.451751783 Delta= 1.59D-06
NORM(A)= 0.10691227D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.1211561D-05 conv= 1.00D-05.
RLE energy= -0.3813439583
DE(Corr)= -0.38134414 E(CORR)= -78.451752132 Delta=-3.49D-07
NORM(A)= 0.10691225D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 6.2272580D-06 conv= 1.00D-05.
RLE energy= -0.3813440528
DE(Corr)= -0.38134403 E(CORR)= -78.451752023 Delta= 1.09D-07
NORM(A)= 0.10691225D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.5055969D-06 conv= 1.00D-05.
RLE energy= -0.3813440615
DE(Corr)= -0.38134406 E(CORR)= -78.451752055 Delta=-3.18D-08
NORM(A)= 0.10691225D+01
CI/CC converged in 12 iterations to DelEn=-3.18D-08 Conv= 1.00D-07 ErrA1= 1.51D-06 Conv= 1.00D-05
Largest amplitude= 8.81D-02
Time for triples= 599746.71 seconds.
T4(CCSD)= -0.17158947D-01
T5(CCSD)= 0.46906854D-03
CCSD(T)= -0.78468441934D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 23:58:53 2019, MaxMem= 13421772800 cpu: 612240.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (AG) (B1U) (B2U) (B2G) (B3G) (AG) (B3U) (B1U)
(AG) (B2U) (B2G) (B1U) (B2U) (B1U) (B3G) (AG)
(B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (AG) (B3G)
(B3U) (AG) (B2U) (B1U) (B2G) (B2G) (B1G) (B3U)
(AG) (B1U) (B3G) (B2U) (B1U) (B2G) (B1U) (B2U)
(AG) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B1G) (AG)
(B3U) (B3G) (AU) (B3G) (B2U) (B3U) (B1U) (B1G)
(AG) (B2U) (B2G) (B1U) (AU) (B2G) (AG) (B3U) (B1G)
(B1U) (B3U) (B3G) (AG) (B1U) (B2U) (AG) (B2G)
(AU) (B1U) (B2U) (B3G) (B1U) (B1G) (AG) (B2G)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (B3G) (B3U)
(AG) (B2U) (B1U) (AU) (B1G) (B2U) (B1U) (B3G)
(AU) (AG) (B3U) (AG) (B2G) (B3G) (AG) (B1U) (B2U)
(B2G) (B2U) (B3G) (B1U) (B2U) (B1G) (B3U) (AG)
(B3G) (B3U) (B2U) (B1U) (B2G) (AU) (AG) (B1G)
(B3G) (B3U) (B3G) (B1U) (AU) (B2G) (AG) (B1G)
(B1U) (B3U) (B1G) (B2U) (AU) (B1U) (AG) (AG) (B3G)
(B2U) (B2G) (B1U) (AG) (B2U) (B1G) (AU) (B3U)
(B2G) (AG) (B3G) (B1U) (B2G) (B3G) (B2U) (B3U)
(B1G) (AG) (B1U) (B1U) (AU) (B2U) (AG) (B2U) (AU)
(B2G) (B1U) (B1G) (B3G) (B3U) (AG) (B3U) (B1U)
(AG) (B3G) (B3U) (B1U) (B2G) (B2U) (B3G) (AU)
(B2U) (AG) (B3G) (B2G) (B1G) (B1U) (B1U) (AG)
(B3G) (AG) (B2G) (B3U) (B2U) (B1G) (AU) (B3G)
(B1U) (AU) (B2U) (B2G) (AG) (B1U) (B3G) (B1G)
(B3U) (B2U) (B2U) (B2G) (B3G) (AG) (AU) (B1U)
(B1U) (B2U) (B3U) (B3G) (AG) (B2U) (B1U) (B1G)
(AG) (B3G) (B3U) (B3U) (B2U) (B2G) (AG) (B2G)
(B3U) (B3G) (B2G) (AU) (AG) (B1G) (B1U) (B3G)
(AG) (B1U) (B2U) (B1U) (AG) (B1G) (B3U) (AU) (B2U)
(B2G) (B1G) (AG) (AG) (B1U) (B3U) (AU) (B3G) (B3G)
(B1U) (B2G) (B2U) (B3G) (B1G) (B2U) (B1U) (AU)
(B3U) (AG) (B2G) (B1U) (AG) (B2U) (B2G) (B1U)
(B3G) (AU) (B2U) (B3U) (B1U) (B1U) (B2G) (B3G)
(AG) (B1G) (B3G) (AU) (B3U) (B1G) (B2U) (AG) (B3U)
(AU) (B2G) (AG) (B3G) (B1G) (B2G) (B1U) (B3G)
(B1U) (B2U) (AG) (AU) (B1G) (B3U) (B2U) (B1U)
(AU) (B3U) (AG) (AG) (B3G) (B2U) (B2G) (B3G) (B1G)
(B1U) (B1U) (B3U) (B2G) (AU) (AG) (B2U) (B3U)
(B1U) (B1G) (B2G) (B1G) (B3G) (B2U) (AG) (B3U)
(B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3U) (B1U)
(AU) (B2G) (B2U) (AG) (B1U) (B2G) (B2U) (B3G)
(AU) (B1U) (B3G) (AG) (AG) (B3U) (B1U) (B2U) (B3G)
(B1U) (B1G) (AG) (B3G) (AU) (B2U) (AG) (B3G) (B2G)
(B1U) (B2U) (B3U) (B1U) (B1G) (B2G) (AU) (B3G)
(B2U) (AG) (B3G) (B3U) (B1G) (B1U) (B2G) (AU)
(B2U) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B1U)
(AG) (B1U) (B2U) (B3G) (AG) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.23060 -11.22883 -1.03471 -0.79232 -0.64161
Alpha occ. eigenvalues -- -0.59094 -0.50484 -0.37882
Alpha virt. eigenvalues -- 0.10604 0.11347 0.12377 0.12912 0.15768
Alpha virt. eigenvalues -- 0.20817 0.21833 0.24545 0.26846 0.29926
Alpha virt. eigenvalues -- 0.32548 0.38748 0.39113 0.40675 0.41640
Alpha virt. eigenvalues -- 0.43534 0.43800 0.52747 0.55597 0.56236
Alpha virt. eigenvalues -- 0.57789 0.60573 0.61735 0.67071 0.69349
Alpha virt. eigenvalues -- 0.72392 0.74393 0.74877 0.75509 0.76171
Alpha virt. eigenvalues -- 0.78088 0.79191 0.91200 0.91438 0.91597
Alpha virt. eigenvalues -- 0.92968 0.98101 0.98241 0.99980 1.03080
Alpha virt. eigenvalues -- 1.04385 1.06232 1.06244 1.08037 1.11927
Alpha virt. eigenvalues -- 1.19351 1.25463 1.30321 1.41953 1.44825
Alpha virt. eigenvalues -- 1.46270 1.49257 1.49472 1.51689 1.51771
Alpha virt. eigenvalues -- 1.52288 1.55035 1.56645 1.58499 1.66097
Alpha virt. eigenvalues -- 1.67865 1.69301 1.70784 1.71639 1.74386
Alpha virt. eigenvalues -- 1.80703 1.84350 1.84453 1.89827 1.91066
Alpha virt. eigenvalues -- 1.93048 1.93903 1.96460 2.01699 2.05919
Alpha virt. eigenvalues -- 2.07030 2.10985 2.13758 2.15238 2.16155
Alpha virt. eigenvalues -- 2.18971 2.19455 2.22775 2.24545 2.26130
Alpha virt. eigenvalues -- 2.30981 2.34287 2.34535 2.37995 2.38487
Alpha virt. eigenvalues -- 2.45401 2.60285 2.63703 2.64443 2.72997
Alpha virt. eigenvalues -- 2.79102 2.82653 2.85054 2.85661 3.02855
Alpha virt. eigenvalues -- 3.02986 3.03012 3.06040 3.12725 3.20025
Alpha virt. eigenvalues -- 3.22111 3.23839 3.26331 3.31786 3.34832
Alpha virt. eigenvalues -- 3.48361 3.51086 3.53149 3.55120 3.56850
Alpha virt. eigenvalues -- 3.61059 3.64120 3.67500 3.73268 3.73383
Alpha virt. eigenvalues -- 3.75442 3.80809 3.83386 3.86818 3.89716
Alpha virt. eigenvalues -- 3.96457 3.96967 4.01707 4.03672 4.04791
Alpha virt. eigenvalues -- 4.05272 4.11006 4.11750 4.18591 4.21496
Alpha virt. eigenvalues -- 4.27069 4.28924 4.31195 4.34938 4.40226
Alpha virt. eigenvalues -- 4.41289 4.43185 4.43482 4.45561 4.47840
Alpha virt. eigenvalues -- 4.55405 4.56647 4.59472 4.60409 4.66246
Alpha virt. eigenvalues -- 4.67737 4.76608 4.78482 4.79716 4.86718
Alpha virt. eigenvalues -- 4.86843 4.87336 4.89736 4.91743 4.94520
Alpha virt. eigenvalues -- 5.01918 5.12436 5.14425 5.15514 5.24534
Alpha virt. eigenvalues -- 5.26551 5.26635 5.28415 5.28415 5.28986
Alpha virt. eigenvalues -- 5.29297 5.32665 5.41609 5.42166 5.46126
Alpha virt. eigenvalues -- 5.46896 5.55864 5.59053 5.59158 5.62851
Alpha virt. eigenvalues -- 5.67678 5.71364 5.72486 5.88694 5.91088
Alpha virt. eigenvalues -- 5.92192 5.99106 5.99143 6.11450 6.17185
Alpha virt. eigenvalues -- 6.28108 6.38885 6.45916 6.47459 6.48910
Alpha virt. eigenvalues -- 6.56396 6.62610 6.84520 6.86441 6.97703
Alpha virt. eigenvalues -- 7.05509 7.07704 7.12677 7.18244 7.21722
Alpha virt. eigenvalues -- 7.26127 7.29275 7.38648 7.47131 7.52918
Alpha virt. eigenvalues -- 7.54904 7.62353 7.71800 7.74887 7.93511
Alpha virt. eigenvalues -- 8.04489 8.15570 8.19831 8.21308 8.34276
Alpha virt. eigenvalues -- 8.34327 8.39458 8.47869 8.48212 8.62917
Alpha virt. eigenvalues -- 8.78986 8.85758 8.90988 9.01397 9.04387
Alpha virt. eigenvalues -- 9.13009 9.14726 9.22249 9.22655 9.34246
Alpha virt. eigenvalues -- 9.38489 9.52426 9.58139 9.59438 9.77299
Alpha virt. eigenvalues -- 9.86963 9.94277 9.96841 10.00436 10.03086
Alpha virt. eigenvalues -- 10.03711 10.07001 10.18227 10.18727 10.22330
Alpha virt. eigenvalues -- 10.24790 10.31985 10.32806 10.40897 10.42700
Alpha virt. eigenvalues -- 10.63813 10.65090 10.65402 10.69742 10.78634
Alpha virt. eigenvalues -- 10.89000 10.90388 10.91601 11.05515 11.16695
Alpha virt. eigenvalues -- 11.17420 11.20901 11.22007 11.23355 11.42059
Alpha virt. eigenvalues -- 11.45824 11.52508 11.55905 11.59023 11.80089
Alpha virt. eigenvalues -- 11.84365 11.93255 12.03742 12.07656 12.47513
Alpha virt. eigenvalues -- 12.49535 12.62092 12.63472 12.63812 12.72765
Alpha virt. eigenvalues -- 12.74175 12.75989 12.78639 12.80881 12.81884
Alpha virt. eigenvalues -- 12.82961 12.83722 12.83991 12.86425 12.87996
Alpha virt. eigenvalues -- 12.88851 12.90640 12.93732 12.96732 12.97721
Alpha virt. eigenvalues -- 13.04475 13.10677 13.14146 13.30507 13.34299
Alpha virt. eigenvalues -- 13.37394 13.37724 13.50371 13.54159 13.56853
Alpha virt. eigenvalues -- 13.61856 13.62105 13.75779 13.76040 13.80073
Alpha virt. eigenvalues -- 13.95872 13.96402 13.99094 13.99512 13.99991
Alpha virt. eigenvalues -- 14.00039 14.01886 14.07061 14.09758 14.11988
Alpha virt. eigenvalues -- 14.17698 14.18130 14.22711 14.24193 14.26853
Alpha virt. eigenvalues -- 14.28064 14.36188 14.37637 14.38370 14.42123
Alpha virt. eigenvalues -- 14.42189 14.55197 14.56593 14.61222 14.68789
Alpha virt. eigenvalues -- 14.69239 14.69860 14.93687 14.94122 14.98032
Alpha virt. eigenvalues -- 15.02520 15.04600 15.15959 15.21317 15.32284
Alpha virt. eigenvalues -- 15.40842 15.40996 15.42034 15.42291 15.64425
Alpha virt. eigenvalues -- 15.70064 15.85202 16.05666 16.06156 16.12715
Alpha virt. eigenvalues -- 16.22180 16.28675 16.29611 16.39943 16.48776
Alpha virt. eigenvalues -- 17.13695 17.30892 17.34604 17.37410 17.55452
Alpha virt. eigenvalues -- 17.61129 17.64398 17.66011 17.82548 17.89836
Alpha virt. eigenvalues -- 18.01711 18.03050 18.13223 18.23627 18.41359
Alpha virt. eigenvalues -- 18.45986 18.82041 18.86252 18.96489 19.07259
Alpha virt. eigenvalues -- 19.23608 19.54002 19.81566 20.67343 20.91524
Alpha virt. eigenvalues -- 20.92436 21.70025 40.46583 42.33218
Molecular Orbital Coefficients:
1 2 3 4 5
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
Eigenvalues -- -11.23060 -11.22883 -1.03471 -0.79232 -0.64161
1 1 C 1S 0.39980 0.39997 -0.08296 -0.06300 0.00000
2 2S -0.29689 -0.29716 0.13650 0.10535 0.00000
3 3S 0.05588 0.05592 -0.01804 -0.01338 0.00000
4 4S 0.00266 0.00230 0.20520 0.16368 0.00000
5 5S 0.00101 -0.00049 0.26493 0.20540 0.00000
6 6S 0.00019 0.00017 0.06014 0.07040 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.06545
9 7PZ 0.00028 0.00037 -0.02437 0.03333 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.11124
12 8PZ -0.00059 -0.00022 -0.03925 0.05628 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.16860
15 9PZ 0.00007 0.00042 -0.05919 0.09707 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.10441
18 10PZ 0.00027 -0.00003 -0.02601 0.05237 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.01572
21 11PZ 0.00001 0.00000 -0.00140 0.00370 0.00000
22 12D 0 -0.00005 -0.00008 0.00151 -0.00026 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00089
25 12D+2 0.00006 0.00007 -0.00048 -0.00111 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00038 0.00029 0.00587 -0.00108 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00245
30 13D+2 -0.00016 -0.00019 -0.00247 -0.00448 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00001 -0.00035 0.01576 -0.00812 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00552
35 14D+2 0.00000 -0.00013 -0.00411 -0.01168 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 -0.00012 -0.00009 0.00467 -0.00290 0.00000
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00442
40 15D+2 -0.00007 -0.00007 -0.00111 -0.00567 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 16F 0 -0.00011 -0.00007 -0.00072 -0.00036 0.00000
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00050
45 16F+2 -0.00002 -0.00002 -0.00053 -0.00047 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00016
49 17F 0 -0.00008 -0.00017 -0.00446 -0.00093 0.00000
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00267
52 17F+2 -0.00017 -0.00017 -0.00142 -0.00291 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00221
56 18F 0 0.00006 0.00008 -0.00478 0.00143 0.00000
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00152
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282 14F+3 0.00000 0.00091 0.00000 0.00000 0.00270
283 14F-3 0.00269 0.00000 0.00194 0.00975 0.00000
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287 15G+2 -0.00001 0.00000 -0.00045 0.00045 0.00000
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290 15G-3 -0.00014 0.00000 0.00006 -0.00093 0.00000
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292 15G-4 0.00000 0.00014 0.00000 0.00000 0.00046
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296 4S 3.13863 0.00000 -3.31232 -2.37098 0.00000
297 5S -2.59036 0.00000 5.36068 -0.45754 0.00000
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302 7PY 0.00524 0.00000 0.00360 -0.00956 0.00000
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328 13F+2 -0.00057 0.00000 0.00139 0.00022 0.00000
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330 13F+3 0.00000 0.00012 0.00000 0.00000 -0.00040
331 13F-3 0.00051 0.00000 -0.00133 0.00024 0.00000
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336 14F-2 0.00000 -0.00077 0.00000 0.00000 0.00000
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341 15G-1 0.00038 0.00000 -0.00030 -0.00084 0.00000
342 15G+2 0.00001 0.00000 -0.00045 0.00045 0.00000
343 15G-2 0.00000 0.00004 0.00000 0.00000 0.00022
344 15G+3 0.00000 -0.00009 0.00000 0.00000 0.00022
345 15G-3 0.00014 0.00000 0.00006 -0.00093 0.00000
346 15G+4 0.00008 0.00000 -0.00015 -0.00036 0.00000
347 15G-4 0.00000 0.00014 0.00000 0.00000 -0.00046
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364 9PZ -0.31790 0.00000 0.25006 -0.46796 0.00000
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374 11D-2 0.00000 0.00314 0.00000 0.00000 -0.00622
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382 13F-1 -0.00065 0.00000 0.00147 0.00007 0.00000
383 13F+2 0.00057 0.00000 -0.00139 0.00022 0.00000
384 13F-2 0.00000 -0.00025 0.00000 0.00000 0.00009
385 13F+3 0.00000 0.00012 0.00000 0.00000 -0.00040
386 13F-3 0.00051 0.00000 -0.00133 -0.00024 0.00000
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388 14F+1 0.00000 -0.00053 0.00000 0.00000 -0.00009
389 14F-1 0.00122 0.00000 -0.00864 -0.00030 0.00000
390 14F+2 0.00603 0.00000 -0.00218 0.01093 0.00000
391 14F-2 0.00000 0.00077 0.00000 0.00000 0.00000
392 14F+3 0.00000 -0.00091 0.00000 0.00000 0.00270
393 14F-3 0.00269 0.00000 -0.00194 0.00975 0.00000
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397 15G+2 -0.00001 0.00000 0.00045 0.00045 0.00000
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399 15G+3 0.00000 -0.00009 0.00000 0.00000 0.00022
400 15G-3 0.00014 0.00000 0.00006 0.00093 0.00000
401 15G+4 -0.00008 0.00000 0.00015 -0.00036 0.00000
402 15G-4 0.00000 -0.00014 0.00000 0.00000 0.00046
16 17 18 19 20
(B1U)--V (AG)--V (B2U)--V (B2G)--V (B1U)--V
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186 4S -3.15970 -6.84573 3.78588 0.00000 -13.27297
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193 7PZ 0.00397 -0.00923 0.01145 0.00000 -0.00997
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237 15G-4 0.00000 0.00000 0.00000 -0.00080 0.00000
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239 2S 0.01458 0.09399 0.05158 0.00000 0.08732
240 3S -0.82841 -1.52580 -0.91872 0.00000 -2.02041
241 4S -3.15970 -6.84573 -3.78588 0.00000 -13.27297
242 5S 4.25221 -0.63508 -2.06020 0.00000 2.82346
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253 9PY -0.47791 -1.83226 -0.97859 0.00000 -2.45908
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272 13F-1 0.00035 -0.00091 0.00019 0.00000 0.00015
273 13F+2 -0.00066 -0.00241 -0.00055 0.00000 -0.00234
274 13F-2 0.00000 0.00000 0.00000 -0.00055 0.00000
275 13F+3 0.00000 0.00000 0.00000 -0.00021 0.00000
276 13F-3 0.00192 0.00108 0.00028 0.00000 0.00263
277 14F 0 -0.00476 -0.01411 -0.00876 0.00000 -0.01313
278 14F+1 0.00000 0.00000 0.00000 0.00086 0.00000
279 14F-1 -0.01334 -0.01897 -0.00055 0.00000 -0.01328
280 14F+2 0.00147 -0.02957 -0.02111 0.00000 -0.01543
281 14F-2 0.00000 0.00000 0.00000 0.00708 0.00000
282 14F+3 0.00000 0.00000 0.00000 0.00806 0.00000
283 14F-3 -0.01805 0.01538 0.02247 0.00000 0.00007
284 15G 0 0.00064 0.00174 0.00012 0.00000 -0.00003
285 15G+1 0.00000 0.00000 0.00000 -0.00013 0.00000
286 15G-1 0.00058 -0.00082 -0.00031 0.00000 -0.00045
287 15G+2 0.00116 0.00196 0.00032 0.00000 0.00070
288 15G-2 0.00000 0.00000 0.00000 -0.00005 0.00000
289 15G+3 0.00000 0.00000 0.00000 -0.00074 0.00000
290 15G-3 0.00042 -0.00207 -0.00165 0.00000 -0.00126
291 15G+4 0.00104 -0.00088 -0.00130 0.00000 -0.00049
292 15G-4 0.00000 0.00000 0.00000 0.00080 0.00000
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294 2S -0.01458 0.09399 -0.05158 0.00000 -0.08732
295 3S 0.82841 -1.52580 0.91872 0.00000 2.02041
296 4S 3.15970 -6.84573 3.78588 0.00000 13.27297
297 5S -4.25221 -0.63508 2.06020 0.00000 -2.82346
298 6PX 0.00000 0.00000 0.00000 -0.00227 0.00000
299 6PY -0.00163 0.00192 -0.00319 0.00000 0.00242
300 6PZ -0.00146 0.00043 0.00010 0.00000 -0.00036
301 7PX 0.00000 0.00000 0.00000 0.01465 0.00000
302 7PY 0.00324 -0.02460 0.02869 0.00000 0.00371
303 7PZ 0.00397 0.00923 -0.01145 0.00000 -0.00997
304 8PX 0.00000 0.00000 0.00000 -0.03312 0.00000
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312 10D-1 -0.00054 -0.00422 0.00243 0.00000 0.00199
313 10D+2 -0.00060 -0.00018 0.00374 0.00000 0.00243
314 10D-2 0.00000 0.00000 0.00000 0.00306 0.00000
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317 11D-1 -0.00409 0.04942 -0.02289 0.00000 -0.03184
318 11D+2 -0.00367 0.02141 -0.02969 0.00000 -0.03097
319 11D-2 0.00000 0.00000 0.00000 -0.01634 0.00000
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322 12D-1 -0.06104 0.26125 -0.15293 0.00000 -0.23481
323 12D+2 0.04697 0.21354 -0.16273 0.00000 -0.08801
324 12D-2 0.00000 0.00000 0.00000 0.02533 0.00000
325 13F 0 0.00077 0.00114 -0.00034 0.00000 0.00011
326 13F+1 0.00000 0.00000 0.00000 0.00009 0.00000
327 13F-1 0.00035 0.00091 0.00019 0.00000 0.00015
328 13F+2 -0.00066 0.00241 -0.00055 0.00000 -0.00234
329 13F-2 0.00000 0.00000 0.00000 0.00055 0.00000
330 13F+3 0.00000 0.00000 0.00000 0.00021 0.00000
331 13F-3 0.00192 -0.00108 0.00028 0.00000 0.00263
332 14F 0 -0.00476 0.01411 -0.00876 0.00000 -0.01313
333 14F+1 0.00000 0.00000 0.00000 -0.00086 0.00000
334 14F-1 -0.01334 0.01897 -0.00055 0.00000 -0.01328
335 14F+2 0.00147 0.02957 -0.02111 0.00000 -0.01543
336 14F-2 0.00000 0.00000 0.00000 -0.00708 0.00000
337 14F+3 0.00000 0.00000 0.00000 -0.00806 0.00000
338 14F-3 -0.01805 -0.01538 0.02247 0.00000 0.00007
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341 15G-1 -0.00058 -0.00082 0.00031 0.00000 0.00045
342 15G+2 -0.00116 0.00196 -0.00032 0.00000 -0.00070
343 15G-2 0.00000 0.00000 0.00000 -0.00005 0.00000
344 15G+3 0.00000 0.00000 0.00000 -0.00074 0.00000
345 15G-3 -0.00042 -0.00207 0.00165 0.00000 0.00126
346 15G+4 -0.00104 -0.00088 0.00130 0.00000 0.00049
347 15G-4 0.00000 0.00000 0.00000 0.00080 0.00000
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355 6PZ -0.00146 0.00043 -0.00010 0.00000 -0.00036
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372 11D-1 0.00409 -0.04942 -0.02289 0.00000 0.03184
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374 11D-2 0.00000 0.00000 0.00000 0.01634 0.00000
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383 13F+2 -0.00066 0.00241 0.00055 0.00000 -0.00234
384 13F-2 0.00000 0.00000 0.00000 -0.00055 0.00000
385 13F+3 0.00000 0.00000 0.00000 0.00021 0.00000
386 13F-3 -0.00192 0.00108 0.00028 0.00000 -0.00263
387 14F 0 -0.00476 0.01411 0.00876 0.00000 -0.01313
388 14F+1 0.00000 0.00000 0.00000 -0.00086 0.00000
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390 14F+2 0.00147 0.02957 0.02111 0.00000 -0.01543
391 14F-2 0.00000 0.00000 0.00000 0.00708 0.00000
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398 15G-2 0.00000 0.00000 0.00000 0.00005 0.00000
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400 15G-3 0.00042 0.00207 0.00165 0.00000 -0.00126
401 15G+4 -0.00104 -0.00088 -0.00130 0.00000 0.00049
402 15G-4 0.00000 0.00000 0.00000 -0.00080 0.00000
21 22 23 24 25
(B2U)--V (B1U)--V (B3G)--V (AG)--V (B1G)--V
Eigenvalues -- 0.39113 0.40675 0.41640 0.43534 0.43800
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4 4S 0.00000 -1.27201 0.00000 -0.85031 0.00000
5 5S 0.00000 13.03811 0.00000 3.80159 0.00000
6 6S 0.00000 32.15598 0.00000 7.04019 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.69620 0.00000 0.74482 0.00000 0.00000
15 9PZ 0.00000 -1.52935 0.00000 1.35580 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 -0.01314 0.00000 -0.00767 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.04848
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.58247 0.00000 0.14576 0.00000 0.00000
35 14D+2 0.00000 -0.34239 0.00000 -0.64076 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.31809
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00745
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00612 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00185 0.00000 -0.00333 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.07271
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 -0.04889 0.00000 -0.02689 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.25276 0.00000 -0.44498 0.00000 0.00000
59 18F+2 0.00000 0.12443 0.00000 -0.40219 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.03244
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
62 18F-3 -0.15855 0.00000 0.05621 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00603 0.00000 -0.00110 0.00000 0.00000
66 19G+2 0.00000 0.00112 0.00000 -0.00428 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00513
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00183 0.00000 -0.00227 0.00000 0.00000
70 19G+4 0.00000 -0.00038 0.00000 0.00118 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00602
72 20G 0 0.00000 0.06252 0.00000 -0.02906 0.00000
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 20G-1 -0.07545 0.00000 -0.02282 0.00000 0.00000
75 20G+2 0.00000 -0.06041 0.00000 -0.06295 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00524
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 -0.06064 0.00000 0.02546 0.00000 0.00000
79 20G+4 0.00000 0.01862 0.00000 0.02631 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.02972
81 21H 0 0.00000 -0.01672 0.00000 -0.00527 0.00000
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31 32 33 34 35
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(B2U)--V (B1U)--V (B2G)--V (B2G)--V (B1G)--V
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(B3U)--V (AG)--V (B1U)--V (B3G)--V (B2U)--V
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239 2S 0.00000 0.03461 -0.07275 0.32113 0.09293
240 3S 0.00000 -0.37991 -2.21349 -5.99701 1.12474
241 4S 0.00000 -1.61158 0.53541 -22.25385 4.97985
242 5S 0.00000 -0.23598 -0.07517 2.33487 -2.72663
243 6PX -0.00338 0.00000 0.00000 0.00000 0.00000
244 6PY 0.00000 0.00138 -0.00334 0.00252 -0.01123
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254 9PZ 0.00000 -2.34653 -2.98151 2.69547 0.14882
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261 11D+1 0.00198 0.00000 0.00000 0.00000 0.00000
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263 11D+2 0.00000 0.00331 0.01340 0.13741 0.01097
264 11D-2 0.00795 0.00000 0.00000 0.00000 0.00000
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269 12D-2 -0.17110 0.00000 0.00000 0.00000 0.00000
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274 13F-2 -0.00001 0.00000 0.00000 0.00000 0.00000
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280 14F+2 0.00000 0.03290 0.05278 -0.04793 -0.05296
281 14F-2 0.01700 0.00000 0.00000 0.00000 0.00000
282 14F+3 0.00772 0.00000 0.00000 0.00000 0.00000
283 14F-3 0.00000 0.07965 0.01649 0.03939 0.06584
284 15G 0 0.00000 -0.00216 -0.00384 0.00124 -0.00039
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287 15G+2 0.00000 -0.00568 -0.00487 -0.00071 0.00070
288 15G-2 0.00036 0.00000 0.00000 0.00000 0.00000
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290 15G-3 0.00000 -0.00047 0.00147 -0.00159 -0.00431
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292 15G-4 -0.00053 0.00000 0.00000 0.00000 0.00000
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294 2S 0.00000 0.03461 0.07275 0.32113 -0.09293
295 3S 0.00000 -0.37991 2.21349 -5.99701 -1.12474
296 4S 0.00000 -1.61158 -0.53541 -22.25385 -4.97985
297 5S 0.00000 -0.23598 0.07517 2.33487 2.72663
298 6PX -0.00338 0.00000 0.00000 0.00000 0.00000
299 6PY 0.00000 -0.00138 -0.00334 -0.00252 -0.01123
300 6PZ 0.00000 0.00502 -0.00029 0.00384 0.00397
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303 7PZ 0.00000 -0.04200 0.01413 -0.01790 -0.03733
304 8PX -0.16092 0.00000 0.00000 0.00000 0.00000
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314 10D-2 0.00402 0.00000 0.00000 0.00000 0.00000
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319 11D-2 -0.00795 0.00000 0.00000 0.00000 0.00000
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322 12D-1 0.00000 -0.45660 0.45427 0.51392 -0.22915
323 12D+2 0.00000 0.53483 -0.14610 0.53142 -0.30616
324 12D-2 0.17110 0.00000 0.00000 0.00000 0.00000
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326 13F+1 0.00053 0.00000 0.00000 0.00000 0.00000
327 13F-1 0.00000 0.00685 -0.00601 0.00535 0.00236
328 13F+2 0.00000 0.00577 -0.00329 0.00602 0.00428
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331 13F-3 0.00000 0.00529 0.00106 -0.00504 -0.00404
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333 14F+1 -0.00240 0.00000 0.00000 0.00000 0.00000
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335 14F+2 0.00000 -0.03290 0.05278 0.04793 -0.05296
336 14F-2 0.01700 0.00000 0.00000 0.00000 0.00000
337 14F+3 0.00772 0.00000 0.00000 0.00000 0.00000
338 14F-3 0.00000 -0.07965 0.01649 -0.03939 0.06584
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341 15G-1 0.00000 -0.00590 0.00331 -0.00219 0.00081
342 15G+2 0.00000 -0.00568 0.00487 -0.00071 -0.00070
343 15G-2 -0.00036 0.00000 0.00000 0.00000 0.00000
344 15G+3 0.00047 0.00000 0.00000 0.00000 0.00000
345 15G-3 0.00000 -0.00047 -0.00147 -0.00159 0.00431
346 15G+4 0.00000 -0.00305 0.00106 -0.00190 0.00330
347 15G-4 0.00053 0.00000 0.00000 0.00000 0.00000
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351 4S 0.00000 -1.61158 -0.53541 22.25385 4.97985
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373 11D+2 0.00000 0.00331 -0.01340 -0.13741 0.01097
374 11D-2 0.00795 0.00000 0.00000 0.00000 0.00000
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383 13F+2 0.00000 0.00577 -0.00329 -0.00602 -0.00428
384 13F-2 0.00001 0.00000 0.00000 0.00000 0.00000
385 13F+3 0.00108 0.00000 0.00000 0.00000 0.00000
386 13F-3 0.00000 -0.00529 -0.00106 -0.00504 -0.00404
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388 14F+1 -0.00240 0.00000 0.00000 0.00000 0.00000
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390 14F+2 0.00000 -0.03290 0.05278 -0.04793 0.05296
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395 15G+1 0.00086 0.00000 0.00000 0.00000 0.00000
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397 15G+2 0.00000 -0.00568 0.00487 0.00071 0.00070
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399 15G+3 0.00047 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00047 0.00147 -0.00159 0.00431
401 15G+4 0.00000 -0.00305 0.00106 0.00190 -0.00330
402 15G-4 -0.00053 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(B1U)--V (B2G)--V (B1U)--V (B2U)--V (AG)--V
Eigenvalues -- 0.98241 0.99980 1.03080 1.04385 1.06232
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2 2S 0.06808 0.00000 -0.01594 0.00000 0.03829
3 3S -0.06971 0.00000 -0.28838 0.00000 -0.11666
4 4S -2.32661 0.00000 0.45764 0.00000 -0.93389
5 5S 21.19641 0.00000 11.64817 0.00000 4.24260
6 6S 34.98787 0.00000 4.29261 0.00000 7.58636
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9 7PZ -0.03818 0.00000 0.08740 0.00000 0.04436
10 8PX 0.00000 -0.23948 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.51131 0.00000
12 8PZ 0.34203 0.00000 -0.01013 0.00000 0.00850
13 9PX 0.00000 0.26121 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 -7.68522 0.00000
15 9PZ -4.01444 0.00000 4.01969 0.00000 4.93205
16 10PX 0.00000 7.36419 0.00000 0.00000 0.00000
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18 10PZ -14.95936 0.00000 -6.68973 0.00000 -2.03254
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20 11PY 0.00000 0.00000 0.00000 -0.91790 0.00000
21 11PZ -5.51612 0.00000 2.49470 0.00000 0.40639
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25 12D+2 0.00029 0.00000 0.01529 0.00000 0.01861
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.01899 0.00000 -0.01964 0.00000 -0.19096
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(B3G)--V (B1G)--V (AG)--V (B3U)--V (B3G)--V
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91 92 93 94 95
(B2G)--V (B1U)--V (B3G)--V (B2U)--V (B3U)--V
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106 107 108 109 110
(B1U)--V (B3G)--V (AU)--V (AG)--V (B3U)--V
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237 15G-4 0.00000 0.00000 -0.00883 0.00000 -0.01415
238 4 H 1S -0.00006 -0.01988 0.00000 0.00294 0.00000
239 2S 0.44869 -0.48228 0.00000 0.04248 0.00000
240 3S -13.50286 8.11464 0.00000 -9.85732 0.00000
241 4S -14.14188 5.15042 0.00000 -4.70477 0.00000
242 5S 1.60089 -2.81076 0.00000 -0.00072 0.00000
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245 6PZ 0.00295 0.03478 0.00000 0.00685 0.00000
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248 7PZ -0.06467 -0.19972 0.00000 -0.05749 0.00000
249 8PX 0.00000 0.00000 2.56413 0.00000 -1.51811
250 8PY -0.94146 2.12673 0.00000 -3.39041 0.00000
251 8PZ 2.16677 0.04037 0.00000 2.08299 0.00000
252 9PX 0.00000 0.00000 0.92680 0.00000 -1.30440
253 9PY -2.31401 2.43580 0.00000 -1.81481 0.00000
254 9PZ 3.93102 2.26749 0.00000 1.20221 0.00000
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258 10D+2 -0.02232 0.03217 0.00000 -0.00143 0.00000
259 10D-2 0.00000 0.00000 -0.00161 0.00000 0.00413
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262 11D-1 0.14321 -0.18936 0.00000 0.16706 0.00000
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265 12D 0 -0.45803 -1.43098 0.00000 0.49727 0.00000
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267 12D-1 0.91104 0.95229 0.00000 0.94081 0.00000
268 12D+2 -1.57662 -0.17265 0.00000 0.32738 0.00000
269 12D-2 0.00000 0.00000 1.57334 0.00000 -1.22470
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272 13F-1 -0.00653 0.00187 0.00000 -0.00508 0.00000
273 13F+2 -0.00826 0.01908 0.00000 -0.01905 0.00000
274 13F-2 0.00000 0.00000 -0.01267 0.00000 0.00039
275 13F+3 0.00000 0.00000 0.00072 0.00000 0.00410
276 13F-3 0.01297 -0.00590 0.00000 0.01154 0.00000
277 14F 0 -0.00572 -0.00883 0.00000 -0.04040 0.00000
278 14F+1 0.00000 0.00000 0.06088 0.00000 0.00850
279 14F-1 -0.18821 -0.21650 0.00000 -0.00427 0.00000
280 14F+2 -0.00500 -0.10790 0.00000 0.02665 0.00000
281 14F-2 0.00000 0.00000 -0.09217 0.00000 0.16977
282 14F+3 0.00000 0.00000 -0.17441 0.00000 0.15126
283 14F-3 -0.14791 -0.11001 0.00000 -0.02727 0.00000
284 15G 0 0.00477 0.00357 0.00000 -0.00087 0.00000
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286 15G-1 0.00827 0.00542 0.00000 0.00061 0.00000
287 15G+2 0.00703 0.00969 0.00000 -0.00031 0.00000
288 15G-2 0.00000 0.00000 0.00509 0.00000 -0.00606
289 15G+3 0.00000 0.00000 0.01224 0.00000 -0.01612
290 15G-3 0.00100 -0.00299 0.00000 0.00020 0.00000
291 15G+4 0.00415 -0.00176 0.00000 0.00072 0.00000
292 15G-4 0.00000 0.00000 -0.00883 0.00000 0.01415
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296 4S 14.14188 5.15042 0.00000 -4.70477 0.00000
297 5S -1.60089 -2.81076 0.00000 -0.00072 0.00000
298 6PX 0.00000 0.00000 0.05213 0.00000 -0.02936
299 6PY 0.02344 0.03134 0.00000 0.02217 0.00000
300 6PZ 0.00295 -0.03478 0.00000 -0.00685 0.00000
301 7PX 0.00000 0.00000 -0.29963 0.00000 0.17667
302 7PY -0.09146 -0.13400 0.00000 -0.12716 0.00000
303 7PZ -0.06467 0.19972 0.00000 0.05749 0.00000
304 8PX 0.00000 0.00000 2.56413 0.00000 -1.51811
305 8PY -0.94146 -2.12673 0.00000 3.39041 0.00000
306 8PZ 2.16677 -0.04037 0.00000 -2.08299 0.00000
307 9PX 0.00000 0.00000 0.92680 0.00000 -1.30440
308 9PY -2.31401 -2.43580 0.00000 1.81481 0.00000
309 9PZ 3.93102 -2.26749 0.00000 -1.20221 0.00000
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311 10D+1 0.00000 0.00000 -0.01201 0.00000 0.00095
312 10D-1 0.00440 0.00615 0.00000 -0.00318 0.00000
313 10D+2 0.02232 0.03217 0.00000 -0.00143 0.00000
314 10D-2 0.00000 0.00000 0.00161 0.00000 -0.00413
315 11D 0 0.16946 -0.06092 0.00000 -0.08304 0.00000
316 11D+1 0.00000 0.00000 0.08994 0.00000 -0.01593
317 11D-1 -0.14321 -0.18936 0.00000 0.16706 0.00000
318 11D+2 -0.18095 -0.36447 0.00000 0.12978 0.00000
319 11D-2 0.00000 0.00000 -0.03867 0.00000 0.04429
320 12D 0 0.45803 -1.43098 0.00000 0.49727 0.00000
321 12D+1 0.00000 0.00000 0.45288 0.00000 -0.89400
322 12D-1 -0.91104 0.95229 0.00000 0.94081 0.00000
323 12D+2 1.57662 -0.17265 0.00000 0.32738 0.00000
324 12D-2 0.00000 0.00000 -1.57334 0.00000 1.22470
325 13F 0 0.00597 -0.00896 0.00000 0.00019 0.00000
326 13F+1 0.00000 0.00000 -0.00535 0.00000 -0.00484
327 13F-1 -0.00653 -0.00187 0.00000 0.00508 0.00000
328 13F+2 -0.00826 -0.01908 0.00000 0.01905 0.00000
329 13F-2 0.00000 0.00000 -0.01267 0.00000 0.00039
330 13F+3 0.00000 0.00000 0.00072 0.00000 0.00410
331 13F-3 0.01297 0.00590 0.00000 -0.01154 0.00000
332 14F 0 -0.00572 0.00883 0.00000 0.04040 0.00000
333 14F+1 0.00000 0.00000 0.06088 0.00000 0.00850
334 14F-1 -0.18821 0.21650 0.00000 0.00427 0.00000
335 14F+2 -0.00500 0.10790 0.00000 -0.02665 0.00000
336 14F-2 0.00000 0.00000 -0.09217 0.00000 0.16977
337 14F+3 0.00000 0.00000 -0.17441 0.00000 0.15126
338 14F-3 -0.14791 0.11001 0.00000 0.02727 0.00000
339 15G 0 -0.00477 0.00357 0.00000 -0.00087 0.00000
340 15G+1 0.00000 0.00000 -0.00224 0.00000 0.00283
341 15G-1 -0.00827 0.00542 0.00000 0.00061 0.00000
342 15G+2 -0.00703 0.00969 0.00000 -0.00031 0.00000
343 15G-2 0.00000 0.00000 -0.00509 0.00000 0.00606
344 15G+3 0.00000 0.00000 -0.01224 0.00000 0.01612
345 15G-3 -0.00100 -0.00299 0.00000 0.00020 0.00000
346 15G+4 -0.00415 -0.00176 0.00000 0.00072 0.00000
347 15G-4 0.00000 0.00000 0.00883 0.00000 -0.01415
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353 6PX 0.00000 0.00000 -0.05213 0.00000 -0.02936
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360 8PY 0.94146 -2.12673 0.00000 -3.39041 0.00000
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363 9PY 2.31401 -2.43580 0.00000 -1.81481 0.00000
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372 11D-1 0.14321 -0.18936 0.00000 -0.16706 0.00000
373 11D+2 -0.18095 0.36447 0.00000 0.12978 0.00000
374 11D-2 0.00000 0.00000 -0.03867 0.00000 -0.04429
375 12D 0 0.45803 1.43098 0.00000 0.49727 0.00000
376 12D+1 0.00000 0.00000 -0.45288 0.00000 -0.89400
377 12D-1 0.91104 0.95229 0.00000 -0.94081 0.00000
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382 13F-1 0.00653 -0.00187 0.00000 -0.00508 0.00000
383 13F+2 -0.00826 0.01908 0.00000 0.01905 0.00000
384 13F-2 0.00000 0.00000 -0.01267 0.00000 -0.00039
385 13F+3 0.00000 0.00000 -0.00072 0.00000 0.00410
386 13F-3 -0.01297 0.00590 0.00000 0.01154 0.00000
387 14F 0 -0.00572 -0.00883 0.00000 0.04040 0.00000
388 14F+1 0.00000 0.00000 -0.06088 0.00000 0.00850
389 14F-1 0.18821 0.21650 0.00000 -0.00427 0.00000
390 14F+2 -0.00500 -0.10790 0.00000 -0.02665 0.00000
391 14F-2 0.00000 0.00000 -0.09217 0.00000 -0.16977
392 14F+3 0.00000 0.00000 0.17441 0.00000 0.15126
393 14F-3 0.14791 0.11001 0.00000 -0.02727 0.00000
394 15G 0 -0.00477 -0.00357 0.00000 -0.00087 0.00000
395 15G+1 0.00000 0.00000 0.00224 0.00000 0.00283
396 15G-1 0.00827 0.00542 0.00000 -0.00061 0.00000
397 15G+2 -0.00703 -0.00969 0.00000 -0.00031 0.00000
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399 15G+3 0.00000 0.00000 0.01224 0.00000 0.01612
400 15G-3 0.00100 -0.00299 0.00000 -0.00020 0.00000
401 15G+4 -0.00415 0.00176 0.00000 0.00072 0.00000
402 15G-4 0.00000 0.00000 0.00883 0.00000 0.01415
111 112 113 114 115
(AG)--V (B2G)--V (B3G)--V (AG)--V (B1U)--V
Eigenvalues -- 3.06040 3.12725 3.20025 3.22111 3.23839
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4 4S 0.00909 0.00000 0.00000 -2.22197 -3.99610
5 5S -0.66762 0.00000 0.00000 8.31947 43.54520
6 6S 0.12222 0.00000 0.00000 1.73157 11.01887
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11 8PY 0.00000 0.00000 -0.08349 0.00000 0.00000
12 8PZ -0.11749 0.00000 0.00000 -0.76846 1.14119
13 9PX 0.00000 -2.37901 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 1.16048 0.00000 0.00000
15 9PZ 0.37450 0.00000 0.00000 6.48489 -13.38446
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17 10PY 0.00000 0.00000 13.76351 0.00000 0.00000
18 10PZ 2.10160 0.00000 0.00000 2.92826 -18.96511
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21 11PZ -0.18754 0.00000 0.00000 0.19560 -2.09565
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25 12D+2 0.02334 0.00000 0.00000 0.01146 -0.03712
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 -0.23227 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.42028 0.00000 0.00000
30 13D+2 -0.09147 0.00000 0.00000 -0.14833 0.15111
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 2.02545 0.00000 0.00000 3.51119 8.60953
33 14D+1 0.00000 4.47023 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 -5.60373 0.00000 0.00000
35 14D+2 1.84415 0.00000 0.00000 -0.14768 -0.13708
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 -0.18290 0.00000 0.00000 2.18267 7.78864
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116 117 118 119 120
(B2U)--V (B2G)--V (B2U)--V (B3G)--V (B1U)--V
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121 122 123 124 125
(B2U)--V (B1G)--V (B3U)--V (AG)--V (B3G)--V
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280 14F+2 0.00000 0.07504 -0.34166 0.00000 0.00000
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282 14F+3 0.05457 0.00000 0.00000 0.29276 -0.18381
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345 15G-3 0.00000 -0.00530 0.01181 0.00000 0.00000
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385 13F+3 -0.00763 0.00000 0.00000 0.02428 0.00123
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131 132 133 134 135
(AG)--V (B1G)--V (B3G)--V (B3U)--V (B3G)--V
Eigenvalues -- 3.83386 3.86818 3.89716 3.96457 3.96967
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35 14D+2 -1.19140 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.24297 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 -1.23893 0.00000 0.11731
56 18F 0 -0.12442 0.00000 0.00000 0.00000 0.00000
57 18F+1 0.00000 0.00000 0.00000 1.42586 0.00000
58 18F-1 0.00000 0.00000 1.70660 0.00000 2.48604
59 18F+2 0.14833 0.00000 0.00000 0.00000 0.00000
60 18F-2 0.00000 0.37331 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00000 0.00000 0.18203 0.00000
62 18F-3 0.00000 0.00000 -4.02953 0.00000 -0.99048
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66 19G+2 0.05170 0.00000 0.00000 0.00000 0.00000
67 19G-2 0.00000 0.03845 0.00000 0.00000 0.00000
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(B1U)--V (AU)--V (B2G)--V (AG)--V (B1G)--V
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193 7PZ -0.05352 0.07114 -0.18623 0.14143 -0.23444
194 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
195 8PY -0.22845 2.06394 3.15188 6.20841 2.11094
196 8PZ -1.29986 -1.49350 4.30727 -0.33856 2.91441
197 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
198 9PY 0.08671 1.69624 2.20057 2.95453 1.69423
199 9PZ -1.26500 -0.99940 2.46261 -1.20313 2.41548
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202 10D-1 -0.03307 -0.02186 0.05311 0.00809 0.00827
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237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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239 2S -0.46763 0.61500 0.78931 -0.57371 -1.11448
240 3S 1.47851 -2.00976 -11.03576 11.02586 5.75372
241 4S 0.69806 -0.18807 -5.56164 3.48145 3.68192
242 5S -0.20160 -0.34987 -0.20705 -0.87558 0.69473
243 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
244 6PY -0.00191 -0.00120 -0.00427 0.02290 0.00845
245 6PZ 0.01678 -0.00220 0.01335 0.01847 -0.02734
246 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
247 7PY -0.00995 0.05691 0.09606 -0.25035 -0.14242
248 7PZ -0.05352 0.07114 -0.18623 -0.14143 0.23444
249 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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251 8PZ -1.29986 -1.49350 4.30727 0.33856 -2.91441
252 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
253 9PY -0.08671 -1.69624 -2.20057 2.95453 1.69423
254 9PZ -1.26500 -0.99940 2.46261 1.20313 -2.41548
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257 10D-1 0.03307 0.02186 -0.05311 0.00809 0.00827
258 10D+2 0.00002 -0.02238 0.01080 0.01914 0.02530
259 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
260 11D 0 0.18891 0.35219 -0.07446 -0.38212 -0.16832
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262 11D-1 -0.26888 -0.22597 0.54089 -0.15471 -0.05657
263 11D+2 -0.00755 0.17179 0.03883 -0.34544 -0.16965
264 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
265 12D 0 0.67894 1.74468 -0.99580 -1.98275 0.78070
266 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
267 12D-1 -0.75633 -0.11319 1.60018 0.45878 -1.65427
268 12D+2 0.26454 1.09479 0.27760 -2.11348 -0.46404
269 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
272 13F-1 -0.02494 -0.00806 0.00303 0.02095 0.00347
273 13F+2 0.01279 0.01238 -0.02349 -0.00512 0.02946
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
276 13F-3 0.02464 0.02305 0.00210 -0.00367 -0.00222
277 14F 0 0.15813 -0.33746 -0.00303 -0.04686 0.14864
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
279 14F-1 0.52501 0.68156 -0.51277 -0.71691 0.19408
280 14F+2 0.05394 -0.08221 -0.16380 0.13786 -0.01451
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
283 14F-3 -0.12027 0.04247 0.04709 -0.45630 -0.09886
284 15G 0 -0.01515 -0.01229 0.01117 0.01124 -0.00849
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
286 15G-1 -0.00591 -0.02855 0.01208 0.01360 -0.01231
287 15G+2 -0.01798 -0.02066 0.02034 0.01793 -0.01812
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
290 15G-3 0.00186 -0.00661 -0.01012 0.00843 0.01247
291 15G+4 -0.00574 -0.01081 -0.00342 0.01506 0.00565
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
293 5 H 1S -0.00090 -0.01598 -0.01343 0.00964 -0.03152
294 2S 0.46763 0.61500 0.78931 -0.57371 1.11448
295 3S -1.47851 -2.00976 -11.03576 11.02586 -5.75372
296 4S -0.69806 -0.18807 -5.56164 3.48145 -3.68192
297 5S 0.20160 -0.34987 -0.20705 -0.87558 -0.69473
298 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
299 6PY -0.00191 0.00120 0.00427 -0.02290 0.00845
300 6PZ 0.01678 0.00220 -0.01335 -0.01847 -0.02734
301 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
302 7PY -0.00995 -0.05691 -0.09606 0.25035 -0.14242
303 7PZ -0.05352 -0.07114 0.18623 0.14143 0.23444
304 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
305 8PY 0.22845 2.06394 3.15188 -6.20841 2.11094
306 8PZ -1.29986 1.49350 -4.30727 -0.33856 -2.91441
307 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
308 9PY -0.08671 1.69624 2.20057 -2.95453 1.69423
309 9PZ -1.26500 0.99940 -2.46261 -1.20313 -2.41548
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312 10D-1 -0.03307 0.02186 -0.05311 0.00809 -0.00827
313 10D+2 -0.00002 -0.02238 0.01080 0.01914 -0.02530
314 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
315 11D 0 -0.18891 0.35219 -0.07446 -0.38212 0.16832
316 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
317 11D-1 0.26888 -0.22597 0.54089 -0.15471 0.05657
318 11D+2 0.00755 0.17179 0.03883 -0.34544 0.16965
319 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
320 12D 0 -0.67894 1.74468 -0.99580 -1.98275 -0.78070
321 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
322 12D-1 0.75633 -0.11319 1.60018 0.45878 1.65427
323 12D+2 -0.26454 1.09479 0.27760 -2.11348 0.46404
324 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
325 13F 0 -0.01571 -0.01414 0.00500 -0.01929 -0.01397
326 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
327 13F-1 -0.02494 0.00806 -0.00303 -0.02095 0.00347
328 13F+2 0.01279 -0.01238 0.02349 0.00512 0.02946
329 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
330 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
331 13F-3 0.02464 -0.02305 -0.00210 0.00367 -0.00222
332 14F 0 0.15813 0.33746 0.00303 0.04686 0.14864
333 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
334 14F-1 0.52501 -0.68156 0.51277 0.71691 0.19408
335 14F+2 0.05394 0.08221 0.16380 -0.13786 -0.01451
336 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
337 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
338 14F-3 -0.12027 -0.04247 -0.04709 0.45630 -0.09886
339 15G 0 0.01515 -0.01229 0.01117 0.01124 0.00849
340 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
341 15G-1 0.00591 -0.02855 0.01208 0.01360 0.01231
342 15G+2 0.01798 -0.02066 0.02034 0.01793 0.01812
343 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
344 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
345 15G-3 -0.00186 -0.00661 -0.01012 0.00843 -0.01247
346 15G+4 0.00574 -0.01081 -0.00342 0.01506 -0.00565
347 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
348 6 H 1S -0.00090 -0.01598 -0.01343 -0.00964 0.03152
349 2S 0.46763 0.61500 0.78931 0.57371 -1.11448
350 3S -1.47851 -2.00976 -11.03576 -11.02586 5.75372
351 4S -0.69806 -0.18807 -5.56164 -3.48145 3.68192
352 5S 0.20160 -0.34987 -0.20705 0.87558 0.69473
353 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
354 6PY 0.00191 -0.00120 -0.00427 -0.02290 0.00845
355 6PZ 0.01678 0.00220 -0.01335 0.01847 0.02734
356 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
357 7PY 0.00995 0.05691 0.09606 0.25035 -0.14242
358 7PZ -0.05352 -0.07114 0.18623 -0.14143 -0.23444
359 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
360 8PY -0.22845 -2.06394 -3.15188 -6.20841 2.11094
361 8PZ -1.29986 1.49350 -4.30727 0.33856 2.91441
362 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
363 9PY 0.08671 -1.69624 -2.20057 -2.95453 1.69423
364 9PZ -1.26500 0.99940 -2.46261 1.20313 2.41548
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368 10D+2 -0.00002 -0.02238 0.01080 -0.01914 0.02530
369 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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371 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
372 11D-1 -0.26888 0.22597 -0.54089 -0.15471 0.05657
373 11D+2 0.00755 0.17179 0.03883 0.34544 -0.16965
374 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
375 12D 0 -0.67894 1.74468 -0.99580 1.98275 0.78070
376 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
377 12D-1 -0.75633 0.11319 -1.60018 0.45878 1.65427
378 12D+2 -0.26454 1.09479 0.27760 2.11348 -0.46404
379 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
380 13F 0 -0.01571 -0.01414 0.00500 0.01929 0.01397
381 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
382 13F-1 0.02494 -0.00806 0.00303 -0.02095 0.00347
383 13F+2 0.01279 -0.01238 0.02349 -0.00512 -0.02946
384 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
385 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
386 13F-3 -0.02464 0.02305 0.00210 0.00367 -0.00222
387 14F 0 0.15813 0.33746 0.00303 -0.04686 -0.14864
388 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
389 14F-1 -0.52501 0.68156 -0.51277 0.71691 0.19408
390 14F+2 0.05394 0.08221 0.16380 0.13786 0.01451
391 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
392 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
393 14F-3 0.12027 0.04247 0.04709 0.45630 -0.09886
394 15G 0 0.01515 -0.01229 0.01117 -0.01124 -0.00849
395 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
396 15G-1 -0.00591 0.02855 -0.01208 0.01360 0.01231
397 15G+2 0.01798 -0.02066 0.02034 -0.01793 -0.01812
398 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00186 0.00661 0.01012 0.00843 -0.01247
401 15G+4 0.00574 -0.01081 -0.00342 -0.01506 0.00565
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
151 152 153 154 155
(B2G)--V (B1U)--V (AG)--V (B2U)--V (B1G)--V
Eigenvalues -- 4.43482 4.45561 4.47840 4.55405 4.56647
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2 2S 0.00000 0.05512 0.12816 0.00000 0.00000
3 3S 0.00000 -0.26008 0.31985 0.00000 0.00000
4 4S 0.00000 -3.65799 -1.52536 0.00000 0.00000
5 5S 0.00000 32.11998 6.13447 0.00000 0.00000
6 6S 0.00000 8.43987 1.72408 0.00000 0.00000
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12 8PZ 0.00000 1.94446 -0.06219 0.00000 0.00000
13 9PX -1.58795 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 9.11008 0.00000
15 9PZ 0.00000 -17.88890 4.12363 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 2.74482 0.00000
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21 11PZ 0.00000 0.14533 0.04187 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00330
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28 13D+1 -0.25147 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.31542 0.00000
30 13D+2 0.00000 -0.22584 -0.42177 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.30392
32 14D 0 0.00000 14.73824 2.48160 0.00000 0.00000
33 14D+1 2.61431 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 5.68590 0.00000
35 14D+2 0.00000 4.24513 1.34847 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 4.21605
37 15D 0 0.00000 5.40576 0.87746 0.00000 0.00000
38 15D+1 0.73871 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 1.22784 0.00000
40 15D+2 0.00000 1.73267 -0.24540 0.00000 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.62022
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43 16F+1 0.08239 0.00000 0.00000 0.00000 0.00000
44 16F-1 0.00000 0.00000 0.00000 -0.11331 0.00000
45 16F+2 0.00000 0.00981 0.08384 0.00000 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.16150
47 16F+3 0.06016 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00000 0.00000 0.00000 0.00276 0.00000
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50 17F+1 -0.74418 0.00000 0.00000 0.00000 0.00000
51 17F-1 0.00000 0.00000 0.00000 1.72519 0.00000
52 17F+2 0.00000 0.02734 -0.88087 0.00000 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 1.69722
54 17F+3 -0.52540 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 -0.33006 0.00000
56 18F 0 0.00000 -0.17103 -0.18557 0.00000 0.00000
57 18F+1 -0.52291 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.93466 0.00000
59 18F+2 0.00000 0.81590 0.14000 0.00000 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.75848
61 18F+3 0.11875 0.00000 0.00000 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 0.15169 0.00000
63 19G 0 0.00000 0.09000 -0.05596 0.00000 0.00000
64 19G+1 -0.01749 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00000 0.00000 0.00000 -0.09768 0.00000
66 19G+2 0.00000 -0.01303 0.01913 0.00000 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00613
68 19G+3 0.00978 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 -0.05881 0.00000
70 19G+4 0.00000 0.00513 0.02214 0.00000 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00235
72 20G 0 0.00000 -0.12252 0.03552 0.00000 0.00000
73 20G+1 1.05209 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 1.23040 0.00000
75 20G+2 0.00000 -0.90974 -0.91763 0.00000 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.38632
77 20G+3 0.03410 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 0.08043 0.00000
79 20G+4 0.00000 -0.71977 -0.63705 0.00000 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.97909
81 21H 0 0.00000 -0.19007 -0.06285 0.00000 0.00000
82 21H+1 -0.08320 0.00000 0.00000 0.00000 0.00000
83 21H-1 0.00000 0.00000 0.00000 -0.04111 0.00000
84 21H+2 0.00000 -0.18234 -0.07031 0.00000 0.00000
85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.03033
86 21H+3 0.02581 0.00000 0.00000 0.00000 0.00000
87 21H-3 0.00000 0.00000 0.00000 -0.03008 0.00000
88 21H+4 0.00000 -0.05046 -0.04421 0.00000 0.00000
89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.11700
90 21H+5 -0.01804 0.00000 0.00000 0.00000 0.00000
91 21H-5 0.00000 0.00000 0.00000 -0.00065 0.00000
92 2 C 1S 0.00000 0.04960 -0.01868 0.00000 0.00000
93 2S 0.00000 -0.05512 0.12816 0.00000 0.00000
94 3S 0.00000 0.26008 0.31985 0.00000 0.00000
95 4S 0.00000 3.65799 -1.52536 0.00000 0.00000
96 5S 0.00000 -32.11998 6.13447 0.00000 0.00000
97 6S 0.00000 -8.43987 1.72408 0.00000 0.00000
98 7PX 0.06717 0.00000 0.00000 0.00000 0.00000
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102 8PY 0.00000 0.00000 0.00000 0.09662 0.00000
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(B1U)--V (B1G)--V (B3G)--V (B3U)--V (AG)--V
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(B3U)--V (B1U)--V (AG)--V (B3G)--V (B3U)--V
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191 192 193 194 195
(B2U)--V (AG)--V (B3G)--V (B2G)--V (B1G)--V
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184 2S -0.25855 0.09891 0.10851 0.00000 0.00000
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186 4S 2.01117 -1.28260 -3.35117 0.00000 0.00000
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189 6PY -0.02130 0.03091 0.04055 0.00000 0.00000
190 6PZ -0.01850 -0.00604 -0.00023 0.00000 0.00000
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237 15G-4 0.00000 0.00000 0.00000 -0.00935 0.01695
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239 2S 0.25855 0.09891 -0.10851 0.00000 0.00000
240 3S 0.03937 -3.34144 3.08725 0.00000 0.00000
241 4S -2.01117 -1.28260 3.35117 0.00000 0.00000
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243 6PX 0.00000 0.00000 0.00000 -0.04076 -0.08392
244 6PY -0.02130 -0.03091 0.04055 0.00000 0.00000
245 6PZ 0.01850 -0.00604 0.00023 0.00000 0.00000
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253 9PY -1.22033 -0.80104 1.12829 0.00000 0.00000
254 9PZ -0.11159 0.35452 -2.28422 0.00000 0.00000
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259 10D-2 0.00000 0.00000 0.00000 0.04968 -0.00791
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262 11D-1 -0.31567 0.10215 0.08662 0.00000 0.00000
263 11D+2 0.32875 -0.27923 -0.08526 0.00000 0.00000
264 11D-2 0.00000 0.00000 0.00000 -0.45433 0.06533
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267 12D-1 0.71948 1.00692 -1.19643 0.00000 0.00000
268 12D+2 0.55035 0.20248 -0.22277 0.00000 0.00000
269 12D-2 0.00000 0.00000 0.00000 -0.62875 -0.75543
270 13F 0 0.04107 0.05772 0.03695 0.00000 0.00000
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272 13F-1 -0.01092 -0.02552 -0.03865 0.00000 0.00000
273 13F+2 0.00389 0.01899 0.00150 0.00000 0.00000
274 13F-2 0.00000 0.00000 0.00000 0.04678 0.02751
275 13F+3 0.00000 0.00000 0.00000 0.01304 0.00448
276 13F-3 -0.03221 0.02725 -0.00175 0.00000 0.00000
277 14F 0 -0.62441 -0.83932 -0.47769 0.00000 0.00000
278 14F+1 0.00000 0.00000 0.00000 0.44087 0.40683
279 14F-1 0.38280 0.21046 0.87107 0.00000 0.00000
280 14F+2 -0.13050 -0.34876 0.15974 0.00000 0.00000
281 14F-2 0.00000 0.00000 0.00000 -0.25609 -0.11421
282 14F+3 0.00000 0.00000 0.00000 0.24714 0.21653
283 14F-3 0.52950 -0.29012 0.07920 0.00000 0.00000
284 15G 0 -0.00765 0.00995 -0.00801 0.00000 0.00000
285 15G+1 0.00000 0.00000 0.00000 -0.00010 -0.00323
286 15G-1 -0.02609 -0.00877 -0.02306 0.00000 0.00000
287 15G+2 -0.00917 0.01095 -0.02155 0.00000 0.00000
288 15G-2 0.00000 0.00000 0.00000 0.00817 0.00180
289 15G+3 0.00000 0.00000 0.00000 -0.01011 -0.01009
290 15G-3 -0.01411 -0.00344 -0.00039 0.00000 0.00000
291 15G+4 -0.01051 0.00112 0.00185 0.00000 0.00000
292 15G-4 0.00000 0.00000 0.00000 0.00935 0.01695
293 5 H 1S 0.00880 -0.01564 0.00820 0.00000 0.00000
294 2S -0.25855 0.09891 -0.10851 0.00000 0.00000
295 3S -0.03937 -3.34144 3.08725 0.00000 0.00000
296 4S 2.01117 -1.28260 3.35117 0.00000 0.00000
297 5S 0.32191 -0.00619 0.86638 0.00000 0.00000
298 6PX 0.00000 0.00000 0.00000 0.04076 0.08392
299 6PY -0.02130 0.03091 -0.04055 0.00000 0.00000
300 6PZ 0.01850 0.00604 -0.00023 0.00000 0.00000
301 7PX 0.00000 0.00000 0.00000 -0.36815 -0.67032
302 7PY 0.22697 -0.27406 0.35187 0.00000 0.00000
303 7PZ -0.12821 -0.04001 -0.07368 0.00000 0.00000
304 8PX 0.00000 0.00000 0.00000 1.85106 1.15162
305 8PY -0.31179 1.46136 -1.99455 0.00000 0.00000
306 8PZ 0.64927 -0.57928 0.99081 0.00000 0.00000
307 9PX 0.00000 0.00000 0.00000 0.41976 0.44103
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309 9PZ -0.11159 -0.35452 2.28422 0.00000 0.00000
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312 10D-1 -0.03511 -0.01835 -0.01553 0.00000 0.00000
313 10D+2 0.05716 0.03560 0.01731 0.00000 0.00000
314 10D-2 0.00000 0.00000 0.00000 0.04968 -0.00791
315 11D 0 0.49621 0.00720 0.37598 0.00000 0.00000
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317 11D-1 0.31567 0.10215 0.08662 0.00000 0.00000
318 11D+2 -0.32875 -0.27923 -0.08526 0.00000 0.00000
319 11D-2 0.00000 0.00000 0.00000 -0.45433 0.06533
320 12D 0 -1.32814 0.95146 0.91931 0.00000 0.00000
321 12D+1 0.00000 0.00000 0.00000 0.22122 0.10855
322 12D-1 -0.71948 1.00692 -1.19643 0.00000 0.00000
323 12D+2 -0.55035 0.20248 -0.22277 0.00000 0.00000
324 12D-2 0.00000 0.00000 0.00000 -0.62875 -0.75543
325 13F 0 0.04107 -0.05772 -0.03695 0.00000 0.00000
326 13F+1 0.00000 0.00000 0.00000 0.03781 0.03035
327 13F-1 -0.01092 0.02552 0.03865 0.00000 0.00000
328 13F+2 0.00389 -0.01899 -0.00150 0.00000 0.00000
329 13F-2 0.00000 0.00000 0.00000 -0.04678 -0.02751
330 13F+3 0.00000 0.00000 0.00000 -0.01304 -0.00448
331 13F-3 -0.03221 -0.02725 0.00175 0.00000 0.00000
332 14F 0 -0.62441 0.83932 0.47769 0.00000 0.00000
333 14F+1 0.00000 0.00000 0.00000 -0.44087 -0.40683
334 14F-1 0.38280 -0.21046 -0.87107 0.00000 0.00000
335 14F+2 -0.13050 0.34876 -0.15974 0.00000 0.00000
336 14F-2 0.00000 0.00000 0.00000 0.25609 0.11421
337 14F+3 0.00000 0.00000 0.00000 -0.24714 -0.21653
338 14F-3 0.52950 0.29012 -0.07920 0.00000 0.00000
339 15G 0 0.00765 0.00995 -0.00801 0.00000 0.00000
340 15G+1 0.00000 0.00000 0.00000 -0.00010 -0.00323
341 15G-1 0.02609 -0.00877 -0.02306 0.00000 0.00000
342 15G+2 0.00917 0.01095 -0.02155 0.00000 0.00000
343 15G-2 0.00000 0.00000 0.00000 0.00817 0.00180
344 15G+3 0.00000 0.00000 0.00000 -0.01011 -0.01009
345 15G-3 0.01411 -0.00344 -0.00039 0.00000 0.00000
346 15G+4 0.01051 0.00112 0.00185 0.00000 0.00000
347 15G-4 0.00000 0.00000 0.00000 0.00935 0.01695
348 6 H 1S -0.00880 -0.01564 -0.00820 0.00000 0.00000
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350 3S 0.03937 -3.34144 -3.08725 0.00000 0.00000
351 4S -2.01117 -1.28260 -3.35117 0.00000 0.00000
352 5S -0.32191 -0.00619 -0.86638 0.00000 0.00000
353 6PX 0.00000 0.00000 0.00000 0.04076 -0.08392
354 6PY -0.02130 -0.03091 -0.04055 0.00000 0.00000
355 6PZ -0.01850 0.00604 0.00023 0.00000 0.00000
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357 7PY 0.22697 0.27406 0.35187 0.00000 0.00000
358 7PZ 0.12821 -0.04001 0.07368 0.00000 0.00000
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360 8PY -0.31179 -1.46136 -1.99455 0.00000 0.00000
361 8PZ -0.64927 -0.57928 -0.99081 0.00000 0.00000
362 9PX 0.00000 0.00000 0.00000 0.41976 -0.44103
363 9PY -1.22033 -0.80104 -1.12829 0.00000 0.00000
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371 11D+1 0.00000 0.00000 0.00000 -0.24063 0.45801
372 11D-1 0.31567 -0.10215 0.08662 0.00000 0.00000
373 11D+2 0.32875 -0.27923 0.08526 0.00000 0.00000
374 11D-2 0.00000 0.00000 0.00000 0.45433 0.06533
375 12D 0 1.32814 0.95146 -0.91931 0.00000 0.00000
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377 12D-1 -0.71948 -1.00692 -1.19643 0.00000 0.00000
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379 12D-2 0.00000 0.00000 0.00000 0.62875 -0.75543
380 13F 0 -0.04107 -0.05772 0.03695 0.00000 0.00000
381 13F+1 0.00000 0.00000 0.00000 0.03781 -0.03035
382 13F-1 -0.01092 -0.02552 0.03865 0.00000 0.00000
383 13F+2 -0.00389 -0.01899 0.00150 0.00000 0.00000
384 13F-2 0.00000 0.00000 0.00000 0.04678 -0.02751
385 13F+3 0.00000 0.00000 0.00000 -0.01304 0.00448
386 13F-3 -0.03221 0.02725 0.00175 0.00000 0.00000
387 14F 0 0.62441 0.83932 -0.47769 0.00000 0.00000
388 14F+1 0.00000 0.00000 0.00000 -0.44087 0.40683
389 14F-1 0.38280 0.21046 -0.87107 0.00000 0.00000
390 14F+2 0.13050 0.34876 0.15974 0.00000 0.00000
391 14F-2 0.00000 0.00000 0.00000 -0.25609 0.11421
392 14F+3 0.00000 0.00000 0.00000 -0.24714 0.21653
393 14F-3 0.52950 -0.29012 -0.07920 0.00000 0.00000
394 15G 0 -0.00765 0.00995 0.00801 0.00000 0.00000
395 15G+1 0.00000 0.00000 0.00000 -0.00010 0.00323
396 15G-1 0.02609 0.00877 -0.02306 0.00000 0.00000
397 15G+2 -0.00917 0.01095 0.02155 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000 -0.00817 0.00180
399 15G+3 0.00000 0.00000 0.00000 -0.01011 0.01009
400 15G-3 0.01411 0.00344 -0.00039 0.00000 0.00000
401 15G+4 -0.01051 0.00112 -0.00185 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 -0.00935 0.01695
196 197 198 199 200
(B1U)--V (B1U)--V (AG)--V (B3G)--V (AG)--V
Eigenvalues -- 5.99143 6.11450 6.17185 6.28108 6.38885
1 1 C 1S 0.02404 -0.03457 -0.02507 0.00000 0.05283
2 2S -0.18029 0.12572 0.11785 0.00000 -0.31588
3 3S -0.47719 -0.02297 0.09041 0.00000 -0.49935
4 4S -1.43751 1.07081 -1.88105 0.00000 -3.91756
5 5S 19.02773 -1.63170 10.26644 0.00000 11.13881
6 6S 4.63298 2.42846 2.25457 0.00000 1.76583
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00347 0.00000
9 7PZ -0.08158 -0.05314 0.18533 0.00000 -0.01383
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11 8PY 0.00000 0.00000 0.00000 -2.37286 0.00000
12 8PZ -0.70788 -1.02417 0.26471 0.00000 -0.02033
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 21.58655 0.00000
15 9PZ 6.96509 11.10091 6.41182 0.00000 4.16623
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17 10PY 0.00000 0.00000 0.00000 5.38724 0.00000
18 10PZ 3.44186 0.44374 0.87859 0.00000 -0.56537
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20 11PY 0.00000 0.00000 0.00000 -0.37242 0.00000
21 11PZ -1.14334 0.15140 0.03012 0.00000 0.08237
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24 12D-1 0.00000 0.00000 0.00000 0.05170 0.00000
25 12D+2 0.00403 0.03939 0.08436 0.00000 -0.03102
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.50262 1.09588 -1.28695 0.00000 -0.71828
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 -1.71073 0.00000
30 13D+2 0.10503 0.17400 -0.59460 0.00000 0.74203
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -2.12706 -7.07032 3.78294 0.00000 0.98368
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 29.22573 0.00000
35 14D+2 -2.17105 -3.90592 -0.45655 0.00000 -2.91031
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 1.31005 -1.53956 1.42009 0.00000 1.21544
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 12.29570 0.00000
40 15D+2 -0.16419 -1.60871 -0.48693 0.00000 -0.51359
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F-1 0.00000 0.00000 0.00000 0.10021 0.00000
45 16F+2 0.00355 0.06299 0.03404 0.00000 -0.04576
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00000 0.00000 0.00000 0.13283 0.00000
49 17F 0 -0.02024 -0.52362 -0.97259 0.00000 -0.36848
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 17F-1 0.00000 0.00000 0.00000 -1.18143 0.00000
52 17F+2 -0.88812 -1.45419 -1.02946 0.00000 -0.37038
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 -2.25152 0.00000
56 18F 0 -2.47944 0.06121 -0.98602 0.00000 -1.67875
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 -3.65532 0.00000
59 18F+2 -3.57830 0.55017 -0.93309 0.00000 -0.98809
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 -2.79052 0.00000
63 19G 0 0.02647 -0.08138 -0.08570 0.00000 -0.03231
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00000 0.00000 0.00000 -0.03505 0.00000
66 19G+2 -0.06266 -0.05237 -0.04294 0.00000 0.03073
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 -0.02798 0.00000
70 19G+4 0.03095 0.04037 0.04677 0.00000 0.01655
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
72 20G 0 -0.61564 0.39078 -0.53167 0.00000 0.15320
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 0.88949 0.00000
75 20G+2 0.72309 0.71447 -1.11059 0.00000 -0.29124
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 -2.16494 0.00000
79 20G+4 -0.34101 0.20723 -0.46039 0.00000 -0.04013
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 21H 0 0.03333 0.09860 -0.14378 0.00000 0.02279
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
83 21H-1 0.00000 0.00000 0.00000 -0.38820 0.00000
84 21H+2 0.03959 0.08276 -0.12572 0.00000 -0.07134
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
87 21H-3 0.00000 0.00000 0.00000 -0.13227 0.00000
88 21H+4 -0.04555 0.03693 0.02826 0.00000 -0.02798
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
91 21H-5 0.00000 0.00000 0.00000 0.03842 0.00000
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216 217 218 219 220
(B2U)--V (B2U)--V (B2G)--V (B3G)--V (AG)--V
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283 14F-3 0.14401 -0.32604 0.00000 0.00000 0.26293
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346 15G+4 0.00287 0.01418 0.00000 0.00000 0.00877
347 15G-4 0.00000 0.00000 0.00018 -0.05688 0.00000
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402 15G-4 0.00000 0.00000 -0.00018 0.05688 0.00000
236 237 238 239 240
(B2G)--V (AG)--V (B2G)--V (B3U)--V (B3G)--V
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402 15G-4 -0.05591 -0.03057 0.00000 -0.03664 0.00000
246 247 248 249 250
(B3G)--V (AG)--V (B1U)--V (B2U)--V (B1U)--V
Eigenvalues -- 9.58139 9.59438 9.77299 9.86963 9.94277
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256 257 258 259 260
(B2G)--V (B1G)--V (AG)--V (AG)--V (B1U)--V
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261 262 263 264 265
(B3U)--V (AU)--V (B3G)--V (B3G)--V (B1U)--V
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266 267 268 269 270
(B2G)--V (B2U)--V (B3G)--V (B1G)--V (B2U)--V
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383 13F+2 0.04742 0.00000 0.00000 0.20306 0.00000
384 13F-2 0.00000 -0.00954 0.01809 0.00000 0.06192
385 13F+3 0.00000 -0.01264 -0.00439 0.00000 0.03583
386 13F-3 0.00768 0.00000 0.00000 0.11372 0.00000
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389 14F-1 -0.46719 0.00000 0.00000 0.11089 0.00000
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398 15G-2 0.00000 -0.07055 0.00474 0.00000 0.06454
399 15G+3 0.00000 0.08160 0.09940 0.00000 -0.09010
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402 15G-4 0.00000 0.05788 0.05685 0.00000 -0.07277
276 277 278 279 280
(B1U)--V (AG)--V (B2U)--V (B2G)--V (B1U)--V
Eigenvalues -- 11.22007 11.23355 11.42059 11.45824 11.52508
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(B1U)--V (B2G)--V (B3G)--V (AG)--V (B1G)--V
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306 307 308 309 310
(B1U)--V (B2U)--V (AG)--V (AU)--V (B1G)--V
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316 317 318 319 320
(AG)--V (AG)--V (B3G)--V (B2U)--V (B2G)--V
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331 332 333 334 335
(B1U)--V (B1G)--V (B2G)--V (B1G)--V (B3G)--V
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336 337 338 339 340
(B2U)--V (AG)--V (B3U)--V (B2U)--V (AG)--V
Eigenvalues -- 14.22711 14.24193 14.26853 14.28064 14.36188
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2 2S 0.00000 0.04161 0.00000 0.00000 0.08026
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(B1U)--V (B2G)--V (B2U)--V (B3G)--V (AU)--V
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186 4S -0.47823 0.00000 1.34700 -2.39334 0.00000
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237 15G-4 0.00000 -0.03148 0.00000 0.00000 -0.07035
238 4 H 1S 0.08473 0.00000 0.05436 0.13907 0.00000
239 2S 0.38062 0.00000 0.46121 -1.15029 0.00000
240 3S -2.75496 0.00000 -5.99988 5.50650 0.00000
241 4S -0.47823 0.00000 -1.34700 2.39334 0.00000
242 5S -0.10352 0.00000 0.07681 -0.40143 0.00000
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245 6PZ 0.09517 0.00000 -0.03779 0.08993 0.00000
246 7PX 0.00000 0.00349 0.00000 0.00000 -0.01288
247 7PY 0.14817 0.00000 0.17370 -0.31322 0.00000
248 7PZ -0.10318 0.00000 -0.03842 0.10707 0.00000
249 8PX 0.00000 -1.16283 0.00000 0.00000 -0.28297
250 8PY -1.11883 0.00000 -3.26158 2.93479 0.00000
251 8PZ 1.95087 0.00000 0.17811 -0.32257 0.00000
252 9PX 0.00000 -0.05387 0.00000 0.00000 0.09109
253 9PY 0.05869 0.00000 -0.58641 0.86589 0.00000
254 9PZ 0.35181 0.00000 0.28673 -0.99547 0.00000
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257 10D-1 -0.21881 0.00000 -0.01675 0.09872 0.00000
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259 10D-2 0.00000 0.65329 0.00000 0.00000 0.29043
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262 11D-1 0.73029 0.00000 0.00740 -0.14064 0.00000
263 11D+2 0.12290 0.00000 0.82737 -0.71066 0.00000
264 11D-2 0.00000 -0.88334 0.00000 0.00000 -0.24291
265 12D 0 -0.27461 0.00000 0.15455 0.03934 0.00000
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267 12D-1 0.14863 0.00000 -0.03126 -0.24918 0.00000
268 12D+2 -0.06017 0.00000 0.11801 -0.14628 0.00000
269 12D-2 0.00000 -0.35936 0.00000 0.00000 0.10054
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272 13F-1 -0.21823 0.00000 0.00622 -0.15330 0.00000
273 13F+2 -0.13865 0.00000 -0.02170 0.01853 0.00000
274 13F-2 0.00000 -0.09678 0.00000 0.00000 -0.21777
275 13F+3 0.00000 -0.18268 0.00000 0.00000 -0.07888
276 13F-3 -0.06865 0.00000 0.12419 -0.19209 0.00000
277 14F 0 -0.02067 0.00000 0.09166 -0.14031 0.00000
278 14F+1 0.00000 0.24042 0.00000 0.00000 -0.35959
279 14F-1 0.03688 0.00000 0.19798 0.05965 0.00000
280 14F+2 0.13571 0.00000 0.12292 -0.03767 0.00000
281 14F-2 0.00000 0.14301 0.00000 0.00000 0.28017
282 14F+3 0.00000 0.34709 0.00000 0.00000 -0.01531
283 14F-3 -0.11719 0.00000 -0.19167 0.20317 0.00000
284 15G 0 0.01448 0.00000 0.04801 -0.01197 0.00000
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286 15G-1 -0.05227 0.00000 0.09949 -0.18491 0.00000
287 15G+2 -0.16418 0.00000 0.05471 -0.02256 0.00000
288 15G-2 0.00000 0.15781 0.00000 0.00000 -0.18799
289 15G+3 0.00000 0.08003 0.00000 0.00000 0.04897
290 15G-3 0.28053 0.00000 0.18823 -0.23126 0.00000
291 15G+4 0.21249 0.00000 0.36062 -0.31627 0.00000
292 15G-4 0.00000 0.03148 0.00000 0.00000 -0.07035
293 5 H 1S -0.08473 0.00000 -0.05436 0.13907 0.00000
294 2S -0.38062 0.00000 -0.46121 -1.15029 0.00000
295 3S 2.75496 0.00000 5.99988 5.50650 0.00000
296 4S 0.47823 0.00000 1.34700 2.39334 0.00000
297 5S 0.10352 0.00000 -0.07681 -0.40143 0.00000
298 6PX 0.00000 -0.09634 0.00000 0.00000 0.14250
299 6PY -0.00685 0.00000 0.02594 -0.01680 0.00000
300 6PZ 0.09517 0.00000 -0.03779 -0.08993 0.00000
301 7PX 0.00000 -0.00349 0.00000 0.00000 -0.01288
302 7PY 0.14817 0.00000 0.17370 0.31322 0.00000
303 7PZ -0.10318 0.00000 -0.03842 -0.10707 0.00000
304 8PX 0.00000 1.16283 0.00000 0.00000 -0.28297
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306 8PZ 1.95087 0.00000 0.17811 0.32257 0.00000
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312 10D-1 0.21881 0.00000 0.01675 0.09872 0.00000
313 10D+2 0.12780 0.00000 0.40722 0.28494 0.00000
314 10D-2 0.00000 0.65329 0.00000 0.00000 -0.29043
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317 11D-1 -0.73029 0.00000 -0.00740 -0.14064 0.00000
318 11D+2 -0.12290 0.00000 -0.82737 -0.71066 0.00000
319 11D-2 0.00000 -0.88334 0.00000 0.00000 0.24291
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322 12D-1 -0.14863 0.00000 0.03126 -0.24918 0.00000
323 12D+2 0.06017 0.00000 -0.11801 -0.14628 0.00000
324 12D-2 0.00000 -0.35936 0.00000 0.00000 -0.10054
325 13F 0 -0.06260 0.00000 -0.09715 -0.15194 0.00000
326 13F+1 0.00000 0.08199 0.00000 0.00000 0.15654
327 13F-1 -0.21823 0.00000 0.00622 0.15330 0.00000
328 13F+2 -0.13865 0.00000 -0.02170 -0.01853 0.00000
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330 13F+3 0.00000 0.18268 0.00000 0.00000 -0.07888
331 13F-3 -0.06865 0.00000 0.12419 0.19209 0.00000
332 14F 0 -0.02067 0.00000 0.09166 0.14031 0.00000
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334 14F-1 0.03688 0.00000 0.19798 -0.05965 0.00000
335 14F+2 0.13571 0.00000 0.12292 0.03767 0.00000
336 14F-2 0.00000 -0.14301 0.00000 0.00000 0.28017
337 14F+3 0.00000 -0.34709 0.00000 0.00000 -0.01531
338 14F-3 -0.11719 0.00000 -0.19167 -0.20317 0.00000
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341 15G-1 0.05227 0.00000 -0.09949 -0.18491 0.00000
342 15G+2 0.16418 0.00000 -0.05471 -0.02256 0.00000
343 15G-2 0.00000 0.15781 0.00000 0.00000 0.18799
344 15G+3 0.00000 0.08003 0.00000 0.00000 -0.04897
345 15G-3 -0.28053 0.00000 -0.18823 -0.23126 0.00000
346 15G+4 -0.21249 0.00000 -0.36062 -0.31627 0.00000
347 15G-4 0.00000 0.03148 0.00000 0.00000 0.07035
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353 6PX 0.00000 -0.09634 0.00000 0.00000 -0.14250
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372 11D-1 0.73029 0.00000 -0.00740 -0.14064 0.00000
373 11D+2 -0.12290 0.00000 0.82737 0.71066 0.00000
374 11D-2 0.00000 0.88334 0.00000 0.00000 0.24291
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382 13F-1 0.21823 0.00000 0.00622 0.15330 0.00000
383 13F+2 -0.13865 0.00000 0.02170 0.01853 0.00000
384 13F-2 0.00000 -0.09678 0.00000 0.00000 -0.21777
385 13F+3 0.00000 0.18268 0.00000 0.00000 0.07888
386 13F-3 0.06865 0.00000 0.12419 0.19209 0.00000
387 14F 0 -0.02067 0.00000 -0.09166 -0.14031 0.00000
388 14F+1 0.00000 -0.24042 0.00000 0.00000 0.35959
389 14F-1 -0.03688 0.00000 0.19798 -0.05965 0.00000
390 14F+2 0.13571 0.00000 -0.12292 -0.03767 0.00000
391 14F-2 0.00000 0.14301 0.00000 0.00000 0.28017
392 14F+3 0.00000 -0.34709 0.00000 0.00000 0.01531
393 14F-3 0.11719 0.00000 -0.19167 -0.20317 0.00000
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396 15G-1 -0.05227 0.00000 -0.09949 -0.18491 0.00000
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399 15G+3 0.00000 0.08003 0.00000 0.00000 0.04897
400 15G-3 0.28053 0.00000 -0.18823 -0.23126 0.00000
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402 15G-4 0.00000 -0.03148 0.00000 0.00000 0.07035
356 357 358 359 360
(B1U)--V (B3G)--V (AG)--V (AG)--V (B3U)--V
Eigenvalues -- 15.15959 15.21317 15.32284 15.40842 15.40996
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4 4S -1.41362 0.00000 8.45886 1.36746 0.00000
5 5S -4.24445 0.00000 0.66273 5.15986 0.00000
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11 8PY 0.00000 -0.04520 0.00000 0.00000 0.00000
12 8PZ -0.35796 0.00000 -4.12379 -0.60377 0.00000
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14 9PY 0.00000 0.68740 0.00000 0.00000 0.00000
15 9PZ 6.85756 0.00000 2.67577 2.55984 0.00000
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21 11PZ 0.38627 0.00000 0.01748 -0.09606 0.00000
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24 12D-1 0.00000 -0.18899 0.00000 0.00000 0.00000
25 12D+2 -0.01671 0.00000 0.14491 -0.03115 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.05274
29 13D-1 0.00000 -0.03699 0.00000 0.00000 0.00000
30 13D+2 0.32851 0.00000 -0.32251 -0.14915 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -4.33522 0.00000 -3.37411 -0.59154 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.01824
34 14D-1 0.00000 8.19045 0.00000 0.00000 0.00000
35 14D+2 -2.50603 0.00000 -0.65567 -1.20864 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 -1.80508 0.00000 -1.70654 -0.01449 0.00000
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39 15D-1 0.00000 4.83011 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00260
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(B3G)--V (B2G)--V (B1U)--V (B2U)--V (B3U)--V
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391 392 393 394 395
(B2U)--V (B1U)--V (AG)--V (B3G)--V (B3G)--V
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184 2S -2.34104 2.29585 2.69615 -0.06570 -2.85204
185 3S 5.60180 -9.12409 -9.20821 -1.81228 6.52223
186 4S 2.32064 -5.21598 -3.41177 -0.25188 4.76292
187 5S 0.25223 -0.02115 -0.13989 -0.07380 0.14919
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190 6PZ -0.17027 0.21909 -0.30848 0.72455 -0.07693
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196 8PZ -2.19000 2.01583 4.51302 -1.32823 -3.11956
197 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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199 9PZ -0.97285 1.26049 1.38888 -0.41577 -1.64127
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239 2S 2.34104 2.29585 2.69615 0.06570 2.85204
240 3S -5.60180 -9.12409 -9.20821 1.81228 -6.52223
241 4S -2.32064 -5.21598 -3.41177 0.25188 -4.76292
242 5S -0.25223 -0.02115 -0.13989 0.07380 -0.14919
243 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
244 6PY 0.24533 0.25594 -0.14049 -0.11999 0.32618
245 6PZ 0.17027 0.21909 -0.30848 -0.72455 0.07693
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248 7PZ -0.76912 -0.80856 -0.17123 0.86690 -0.78740
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250 8PY -3.78805 -5.02091 -4.50328 2.06966 -3.50364
251 8PZ 2.19000 2.01583 4.51302 1.32823 3.11956
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253 9PY -1.41624 -2.42708 -1.87831 0.42459 -1.90099
254 9PZ 0.97285 1.26049 1.38888 0.41577 1.64127
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258 10D+2 -0.49071 -0.41136 -0.40619 0.18809 -0.37722
259 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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262 11D-1 1.20355 0.90654 1.97325 0.92111 1.54370
263 11D+2 1.34557 1.52248 0.97910 -0.90856 1.22320
264 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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267 12D-1 1.15568 1.16293 1.57071 0.26404 1.28507
268 12D+2 0.91557 1.02151 0.91957 -0.53764 0.78858
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272 13F-1 0.02268 0.36634 -0.29939 -0.35896 -0.07737
273 13F+2 -0.23837 -0.13088 -0.30543 -0.04444 -0.33071
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.19439 0.31405 0.08739 -0.12270 0.21918
277 14F 0 -0.39209 -0.43320 -0.22017 0.15872 -0.16690
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
279 14F-1 -0.04868 0.07842 -0.50275 -0.76466 -0.30551
280 14F+2 -0.61318 -0.48963 -0.62114 -0.11172 -0.63781
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
283 14F-3 0.47017 0.44011 0.40030 -0.29507 0.36956
284 15G 0 0.13310 -0.07167 0.22026 0.08589 0.11833
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286 15G-1 -0.22445 -0.26011 0.02029 0.24477 -0.14997
287 15G+2 0.11506 -0.09611 0.25816 0.23969 0.18832
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
290 15G-3 -0.30160 -0.23354 -0.24771 -0.00680 -0.31624
291 15G+4 -0.20022 -0.20817 -0.13949 0.08740 -0.16394
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
293 5 H 1S 0.17043 0.13471 -0.16721 0.02517 -0.18822
294 2S -2.34104 -2.29585 2.69615 0.06570 2.85204
295 3S 5.60180 9.12409 -9.20821 1.81228 -6.52223
296 4S 2.32064 5.21598 -3.41177 0.25188 -4.76292
297 5S 0.25223 0.02115 -0.13989 0.07380 -0.14919
298 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
299 6PY 0.24533 0.25594 0.14049 0.11999 -0.32618
300 6PZ 0.17027 0.21909 0.30848 0.72455 -0.07693
301 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
302 7PY 0.51023 0.42663 -1.09560 -0.24604 -0.35748
303 7PZ -0.76912 -0.80856 0.17123 -0.86690 0.78740
304 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
305 8PY -3.78805 -5.02091 4.50328 -2.06966 3.50364
306 8PZ 2.19000 2.01583 -4.51302 -1.32823 -3.11956
307 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
308 9PY -1.41624 -2.42708 1.87831 -0.42459 1.90099
309 9PZ 0.97285 1.26049 -1.38888 -0.41577 -1.64127
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313 10D+2 0.49071 0.41136 -0.40619 0.18809 -0.37722
314 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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316 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
317 11D-1 -1.20355 -0.90654 1.97325 0.92111 1.54370
318 11D+2 -1.34557 -1.52248 0.97910 -0.90856 1.22320
319 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
320 12D 0 -0.13268 -0.54721 -0.26505 -0.79587 -0.34207
321 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
322 12D-1 -1.15568 -1.16293 1.57071 0.26404 1.28507
323 12D+2 -0.91557 -1.02151 0.91957 -0.53764 0.78858
324 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
325 13F 0 -0.17678 -0.09269 0.10124 -0.14897 0.23013
326 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
327 13F-1 0.02268 0.36634 0.29939 0.35896 0.07737
328 13F+2 -0.23837 -0.13088 0.30543 0.04444 0.33071
329 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
330 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
331 13F-3 0.19439 0.31405 -0.08739 0.12270 -0.21918
332 14F 0 -0.39209 -0.43320 0.22017 -0.15872 0.16690
333 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
334 14F-1 -0.04868 0.07842 0.50275 0.76466 0.30551
335 14F+2 -0.61318 -0.48963 0.62114 0.11172 0.63781
336 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
337 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
338 14F-3 0.47017 0.44011 -0.40030 0.29507 -0.36956
339 15G 0 -0.13310 0.07167 0.22026 0.08589 0.11833
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342 15G+2 -0.11506 0.09611 0.25816 0.23969 0.18832
343 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
344 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
345 15G-3 0.30160 0.23354 -0.24771 -0.00680 -0.31624
346 15G+4 0.20022 0.20817 -0.13949 0.08740 -0.16394
347 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
348 6 H 1S -0.17043 0.13471 -0.16721 -0.02517 0.18822
349 2S 2.34104 -2.29585 2.69615 -0.06570 -2.85204
350 3S -5.60180 9.12409 -9.20821 -1.81228 6.52223
351 4S -2.32064 5.21598 -3.41177 -0.25188 4.76292
352 5S -0.25223 0.02115 -0.13989 -0.07380 0.14919
353 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
354 6PY 0.24533 -0.25594 -0.14049 0.11999 -0.32618
355 6PZ -0.17027 0.21909 0.30848 -0.72455 0.07693
356 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
357 7PY 0.51023 -0.42663 1.09560 -0.24604 -0.35748
358 7PZ 0.76912 -0.80856 0.17123 0.86690 -0.78740
359 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
360 8PY -3.78805 5.02091 -4.50328 -2.06966 3.50364
361 8PZ -2.19000 2.01583 -4.51302 1.32823 3.11956
362 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
363 9PY -1.41624 2.42708 -1.87831 -0.42459 1.90099
364 9PZ -0.97285 1.26049 -1.38888 0.41577 1.64127
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368 10D+2 -0.49071 0.41136 -0.40619 -0.18809 0.37722
369 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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371 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
372 11D-1 -1.20355 0.90654 -1.97325 0.92111 1.54370
373 11D+2 1.34557 -1.52248 0.97910 0.90856 -1.22320
374 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
375 12D 0 0.13268 -0.54721 -0.26505 0.79587 0.34207
376 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
377 12D-1 -1.15568 1.16293 -1.57071 0.26404 1.28507
378 12D+2 0.91557 -1.02151 0.91957 0.53764 -0.78858
379 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
380 13F 0 0.17678 -0.09269 0.10124 0.14897 -0.23013
381 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
382 13F-1 0.02268 -0.36634 -0.29939 0.35896 0.07737
383 13F+2 0.23837 -0.13088 0.30543 -0.04444 -0.33071
384 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
385 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
386 13F-3 0.19439 -0.31405 0.08739 0.12270 -0.21918
387 14F 0 0.39209 -0.43320 0.22017 0.15872 -0.16690
388 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
389 14F-1 -0.04868 -0.07842 -0.50275 0.76466 0.30551
390 14F+2 0.61318 -0.48963 0.62114 -0.11172 -0.63781
391 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
392 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
393 14F-3 0.47017 -0.44011 0.40030 0.29507 -0.36956
394 15G 0 0.13310 0.07167 0.22026 -0.08589 -0.11833
395 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
396 15G-1 0.22445 -0.26011 -0.02029 0.24477 -0.14997
397 15G+2 0.11506 0.09611 0.25816 -0.23969 -0.18832
398 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.30160 -0.23354 0.24771 -0.00680 -0.31624
401 15G+4 -0.20022 0.20817 -0.13949 -0.08740 0.16394
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
396 397 398 399 400
(B1U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
Eigenvalues -- 19.81566 20.67343 20.91524 20.92436 21.70025
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2 2S -0.35061 -0.19827 -0.15005 0.00000 0.00000
3 3S -3.70705 -1.43571 -0.87896 0.00000 0.00000
4 4S 12.41089 0.43527 -1.39993 0.00000 0.00000
5 5S 8.35337 4.16191 -3.25698 0.00000 0.00000
6 6S 2.69330 0.15691 -1.30949 0.00000 0.00000
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9 7PZ -0.64372 0.04330 -0.12683 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 -1.59283 -3.41952
12 8PZ 4.16836 -1.82925 -0.90401 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 3.43463 7.87156
15 9PZ -7.76379 3.44287 5.01506 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 1.79675 2.61759
18 10PZ 2.89373 1.68038 4.24586 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 -0.23750 -1.89227
21 11PZ -0.40516 0.04177 0.04215 0.00000 0.00000
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25 12D+2 0.54748 0.35482 0.45264 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.76359 0.36590 -0.16324 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.58308 -0.00535
30 13D+2 -2.58237 -0.44324 -0.58895 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.05184 -0.20682 -2.31087 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 2.16813 6.30856
35 14D+2 -0.68088 -1.41121 -2.11895 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15D 0 -0.39595 -0.64317 -1.27827 0.00000 0.00000
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15D-1 0.00000 0.00000 0.00000 0.76853 1.13035
40 15D+2 -0.92996 -0.50491 -1.07227 0.00000 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 16F 0 -0.20346 -0.13824 -0.00863 0.00000 0.00000
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F-1 0.00000 0.00000 0.00000 0.08658 -0.24618
45 16F+2 -0.84201 0.05110 0.02083 0.00000 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00000 0.00000 0.00000 0.06411 0.19660
49 17F 0 -1.04534 -0.50761 -0.58285 0.00000 0.00000
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 17F-1 0.00000 0.00000 0.00000 -0.09561 1.37811
52 17F+2 0.69692 -1.65818 -1.44077 0.00000 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
55 17F-3 0.00000 0.00000 0.00000 -1.14056 -1.18544
56 18F 0 -0.71718 0.01196 0.01645 0.00000 0.00000
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
58 18F-1 0.00000 0.00000 0.00000 0.18530 0.52522
59 18F+2 -0.17703 -0.61928 -0.40664 0.00000 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
62 18F-3 0.00000 0.00000 0.00000 -0.47552 -0.96470
63 19G 0 -0.04783 -0.18129 -0.25952 0.00000 0.00000
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
65 19G-1 0.00000 0.00000 0.00000 -0.30910 0.03881
66 19G+2 0.10301 -0.21452 -0.25808 0.00000 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00000 0.00000 0.00000 -0.46349 -0.37673
70 19G+4 0.24526 0.25010 0.27926 0.00000 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
72 20G 0 1.37187 -0.88360 -0.36738 0.00000 0.00000
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 20G-1 0.00000 0.00000 0.00000 -0.84544 -1.23851
75 20G+2 1.79765 -0.77966 -0.33310 0.00000 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00000 0.00000 0.00000 -0.72252 -1.57060
79 20G+4 0.16221 0.17993 0.42596 0.00000 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
81 21H 0 0.68440 0.00563 0.11812 0.00000 0.00000
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
83 21H-1 0.00000 0.00000 0.00000 -0.39923 -0.95937
84 21H+2 0.71564 0.01084 0.23508 0.00000 0.00000
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
87 21H-3 0.00000 0.00000 0.00000 -0.27873 -0.63967
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401 402
(AG)--V (B1U)--V
Eigenvalues -- 40.46583 42.33218
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2 2S -4.28933 -4.58663
3 3S -6.84544 -7.93275
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2 2S -0.25557 0.20628
3 3S 0.04705 -0.03709 0.00675
4 4S -0.02544 0.04393 -0.00563 0.06913
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2 2S 0.42479 0.41256
3 3S 0.04644 0.06132 0.01351
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389 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
390 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
391 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
392 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
393 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
394 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
395 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
396 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
397 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
401 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
386 387 388 389 390
386 13F-3 0.00000
387 14F 0 0.00000 0.00000
388 14F+1 0.00000 0.00000 0.00000
389 14F-1 0.00000 0.00000 0.00000 0.00000
390 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
391 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
392 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
393 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
394 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
395 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
396 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
397 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
401 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
391 392 393 394 395
391 14F-2 0.00000
392 14F+3 0.00000 0.00000
393 14F-3 0.00000 0.00000 0.00000
394 15G 0 0.00000 0.00000 0.00000 0.00000
395 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
396 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
397 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
401 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
396 397 398 399 400
396 15G-1 0.00000
397 15G+2 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
401 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
401 402
401 15G+4 0.00000
402 15G-4 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.10046 0.55023 0.55023 0.00000
2 2S 0.78613 0.39306 0.39306 0.00000
3 3S 0.09523 0.04761 0.04761 0.00000
4 4S 0.39312 0.19656 0.19656 0.00000
5 5S 0.62060 0.31030 0.31030 0.00000
6 6S 0.14157 0.07079 0.07079 0.00000
7 7PX 0.04696 0.02348 0.02348 0.00000
8 7PY 0.06594 0.03297 0.03297 0.00000
9 7PZ 0.07370 0.03685 0.03685 0.00000
10 8PX 0.14577 0.07289 0.07289 0.00000
11 8PY 0.20412 0.10206 0.10206 0.00000
12 8PZ 0.22716 0.11358 0.11358 0.00000
13 9PX 0.30953 0.15477 0.15477 0.00000
14 9PY 0.41156 0.20578 0.20578 0.00000
15 9PZ 0.43506 0.21753 0.21753 0.00000
16 10PX 0.31097 0.15548 0.15548 0.00000
17 10PY 0.25530 0.12765 0.12765 0.00000
18 10PZ 0.22298 0.11149 0.11149 0.00000
19 11PX 0.12649 0.06324 0.06324 0.00000
20 11PY 0.03477 0.01738 0.01738 0.00000
21 11PZ 0.01175 0.00587 0.00587 0.00000
22 12D 0 0.00022 0.00011 0.00011 0.00000
23 12D+1 0.00008 0.00004 0.00004 0.00000
24 12D-1 0.00027 0.00013 0.00013 0.00000
25 12D+2 0.00009 0.00005 0.00005 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00253 0.00127 0.00127 0.00000
28 13D+1 0.00142 0.00071 0.00071 0.00000
29 13D-1 0.00331 0.00166 0.00166 0.00000
30 13D+2 0.00114 0.00057 0.00057 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.01137 0.00569 0.00569 0.00000
33 14D+1 0.01026 0.00513 0.00513 0.00000
34 14D-1 0.02258 0.01129 0.01129 0.00000
35 14D+2 0.00541 0.00270 0.00270 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15D 0 0.00168 0.00084 0.00084 0.00000
38 15D+1 0.01291 0.00645 0.00645 0.00000
39 15D-1 0.01840 0.00920 0.00920 0.00000
40 15D+2 0.00271 0.00136 0.00136 0.00000
41 15D-2 0.00000 0.00000 0.00000 0.00000
42 16F 0 0.00007 0.00003 0.00003 0.00000
43 16F+1 0.00004 0.00002 0.00002 0.00000
44 16F-1 0.00003 0.00002 0.00002 0.00000
45 16F+2 0.00004 0.00002 0.00002 0.00000
46 16F-2 0.00000 0.00000 0.00000 0.00000
47 16F+3 0.00000 0.00000 0.00000 0.00000
48 16F-3 0.00002 0.00001 0.00001 0.00000
49 17F 0 0.00107 0.00054 0.00054 0.00000
50 17F+1 0.00103 0.00052 0.00052 0.00000
51 17F-1 0.00059 0.00029 0.00029 0.00000
52 17F+2 0.00073 0.00037 0.00037 0.00000
53 17F-2 0.00000 0.00000 0.00000 0.00000
54 17F+3 0.00001 0.00001 0.00001 0.00000
55 17F-3 0.00047 0.00024 0.00024 0.00000
56 18F 0 0.00083 0.00042 0.00042 0.00000
57 18F+1 0.00241 0.00121 0.00121 0.00000
58 18F-1 0.00127 0.00064 0.00064 0.00000
59 18F+2 0.00044 0.00022 0.00022 0.00000
60 18F-2 0.00000 0.00000 0.00000 0.00000
61 18F+3 0.00003 0.00002 0.00002 0.00000
62 18F-3 0.00064 0.00032 0.00032 0.00000
63 19G 0 0.00004 0.00002 0.00002 0.00000
64 19G+1 0.00003 0.00001 0.00001 0.00000
65 19G-1 0.00003 0.00001 0.00001 0.00000
66 19G+2 0.00001 0.00000 0.00000 0.00000
67 19G-2 0.00000 0.00000 0.00000 0.00000
68 19G+3 0.00000 0.00000 0.00000 0.00000
69 19G-3 0.00001 0.00001 0.00001 0.00000
70 19G+4 0.00000 0.00000 0.00000 0.00000
71 19G-4 0.00000 0.00000 0.00000 0.00000
72 20G 0 0.00032 0.00016 0.00016 0.00000
73 20G+1 0.00054 0.00027 0.00027 0.00000
74 20G-1 0.00048 0.00024 0.00024 0.00000
75 20G+2 0.00011 0.00006 0.00006 0.00000
76 20G-2 0.00000 0.00000 0.00000 0.00000
77 20G+3 0.00000 0.00000 0.00000 0.00000
78 20G-3 0.00029 0.00014 0.00014 0.00000
79 20G+4 0.00004 0.00002 0.00002 0.00000
80 20G-4 0.00000 0.00000 0.00000 0.00000
81 21H 0 0.00002 0.00001 0.00001 0.00000
82 21H+1 0.00004 0.00002 0.00002 0.00000
83 21H-1 0.00002 0.00001 0.00001 0.00000
84 21H+2 0.00000 0.00000 0.00000 0.00000
85 21H-2 0.00000 0.00000 0.00000 0.00000
86 21H+3 0.00000 0.00000 0.00000 0.00000
87 21H-3 0.00001 0.00000 0.00000 0.00000
88 21H+4 0.00001 0.00001 0.00001 0.00000
89 21H-4 0.00000 0.00000 0.00000 0.00000
90 21H+5 0.00000 0.00000 0.00000 0.00000
91 21H-5 0.00001 0.00000 0.00000 0.00000
92 2 C 1S 1.10046 0.55023 0.55023 0.00000
93 2S 0.78613 0.39306 0.39306 0.00000
94 3S 0.09523 0.04761 0.04761 0.00000
95 4S 0.39312 0.19656 0.19656 0.00000
96 5S 0.62060 0.31030 0.31030 0.00000
97 6S 0.14157 0.07079 0.07079 0.00000
98 7PX 0.04696 0.02348 0.02348 0.00000
99 7PY 0.06594 0.03297 0.03297 0.00000
100 7PZ 0.07370 0.03685 0.03685 0.00000
101 8PX 0.14577 0.07289 0.07289 0.00000
102 8PY 0.20412 0.10206 0.10206 0.00000
103 8PZ 0.22716 0.11358 0.11358 0.00000
104 9PX 0.30953 0.15477 0.15477 0.00000
105 9PY 0.41156 0.20578 0.20578 0.00000
106 9PZ 0.43506 0.21753 0.21753 0.00000
107 10PX 0.31097 0.15548 0.15548 0.00000
108 10PY 0.25530 0.12765 0.12765 0.00000
109 10PZ 0.22298 0.11149 0.11149 0.00000
110 11PX 0.12649 0.06324 0.06324 0.00000
111 11PY 0.03477 0.01738 0.01738 0.00000
112 11PZ 0.01175 0.00587 0.00587 0.00000
113 12D 0 0.00022 0.00011 0.00011 0.00000
114 12D+1 0.00008 0.00004 0.00004 0.00000
115 12D-1 0.00027 0.00013 0.00013 0.00000
116 12D+2 0.00009 0.00005 0.00005 0.00000
117 12D-2 0.00000 0.00000 0.00000 0.00000
118 13D 0 0.00253 0.00127 0.00127 0.00000
119 13D+1 0.00142 0.00071 0.00071 0.00000
120 13D-1 0.00331 0.00166 0.00166 0.00000
121 13D+2 0.00114 0.00057 0.00057 0.00000
122 13D-2 0.00000 0.00000 0.00000 0.00000
123 14D 0 0.01137 0.00569 0.00569 0.00000
124 14D+1 0.01026 0.00513 0.00513 0.00000
125 14D-1 0.02258 0.01129 0.01129 0.00000
126 14D+2 0.00541 0.00270 0.00270 0.00000
127 14D-2 0.00000 0.00000 0.00000 0.00000
128 15D 0 0.00168 0.00084 0.00084 0.00000
129 15D+1 0.01291 0.00645 0.00645 0.00000
130 15D-1 0.01840 0.00920 0.00920 0.00000
131 15D+2 0.00271 0.00136 0.00136 0.00000
132 15D-2 0.00000 0.00000 0.00000 0.00000
133 16F 0 0.00007 0.00003 0.00003 0.00000
134 16F+1 0.00004 0.00002 0.00002 0.00000
135 16F-1 0.00003 0.00002 0.00002 0.00000
136 16F+2 0.00004 0.00002 0.00002 0.00000
137 16F-2 0.00000 0.00000 0.00000 0.00000
138 16F+3 0.00000 0.00000 0.00000 0.00000
139 16F-3 0.00002 0.00001 0.00001 0.00000
140 17F 0 0.00107 0.00054 0.00054 0.00000
141 17F+1 0.00103 0.00052 0.00052 0.00000
142 17F-1 0.00059 0.00029 0.00029 0.00000
143 17F+2 0.00073 0.00037 0.00037 0.00000
144 17F-2 0.00000 0.00000 0.00000 0.00000
145 17F+3 0.00001 0.00001 0.00001 0.00000
146 17F-3 0.00047 0.00024 0.00024 0.00000
147 18F 0 0.00083 0.00042 0.00042 0.00000
148 18F+1 0.00241 0.00121 0.00121 0.00000
149 18F-1 0.00127 0.00064 0.00064 0.00000
150 18F+2 0.00044 0.00022 0.00022 0.00000
151 18F-2 0.00000 0.00000 0.00000 0.00000
152 18F+3 0.00003 0.00002 0.00002 0.00000
153 18F-3 0.00064 0.00032 0.00032 0.00000
154 19G 0 0.00004 0.00002 0.00002 0.00000
155 19G+1 0.00003 0.00001 0.00001 0.00000
156 19G-1 0.00003 0.00001 0.00001 0.00000
157 19G+2 0.00001 0.00000 0.00000 0.00000
158 19G-2 0.00000 0.00000 0.00000 0.00000
159 19G+3 0.00000 0.00000 0.00000 0.00000
160 19G-3 0.00001 0.00001 0.00001 0.00000
161 19G+4 0.00000 0.00000 0.00000 0.00000
162 19G-4 0.00000 0.00000 0.00000 0.00000
163 20G 0 0.00032 0.00016 0.00016 0.00000
164 20G+1 0.00054 0.00027 0.00027 0.00000
165 20G-1 0.00048 0.00024 0.00024 0.00000
166 20G+2 0.00011 0.00006 0.00006 0.00000
167 20G-2 0.00000 0.00000 0.00000 0.00000
168 20G+3 0.00000 0.00000 0.00000 0.00000
169 20G-3 0.00029 0.00014 0.00014 0.00000
170 20G+4 0.00004 0.00002 0.00002 0.00000
171 20G-4 0.00000 0.00000 0.00000 0.00000
172 21H 0 0.00002 0.00001 0.00001 0.00000
173 21H+1 0.00004 0.00002 0.00002 0.00000
174 21H-1 0.00002 0.00001 0.00001 0.00000
175 21H+2 0.00000 0.00000 0.00000 0.00000
176 21H-2 0.00000 0.00000 0.00000 0.00000
177 21H+3 0.00000 0.00000 0.00000 0.00000
178 21H-3 0.00001 0.00000 0.00000 0.00000
179 21H+4 0.00001 0.00001 0.00001 0.00000
180 21H-4 0.00000 0.00000 0.00000 0.00000
181 21H+5 0.00000 0.00000 0.00000 0.00000
182 21H-5 0.00001 0.00000 0.00000 0.00000
183 3 H 1S 0.03640 0.01820 0.01820 0.00000
184 2S 0.15011 0.07505 0.07505 0.00000
185 3S 0.38921 0.19460 0.19460 0.00000
186 4S 0.28753 0.14376 0.14376 0.00000
187 5S 0.02924 0.01462 0.01462 0.00000
188 6PX 0.00003 0.00002 0.00002 0.00000
189 6PY 0.00018 0.00009 0.00009 0.00000
190 6PZ 0.00008 0.00004 0.00004 0.00000
191 7PX 0.00039 0.00019 0.00019 0.00000
192 7PY 0.00158 0.00079 0.00079 0.00000
193 7PZ 0.00077 0.00039 0.00039 0.00000
194 8PX 0.00342 0.00171 0.00171 0.00000
195 8PY 0.01144 0.00572 0.00572 0.00000
196 8PZ 0.00544 0.00272 0.00272 0.00000
197 9PX 0.01007 0.00504 0.00504 0.00000
198 9PY 0.00462 0.00231 0.00231 0.00000
199 9PZ 0.00240 0.00120 0.00120 0.00000
200 10D 0 0.00001 0.00001 0.00001 0.00000
201 10D+1 0.00001 0.00000 0.00000 0.00000
202 10D-1 0.00002 0.00001 0.00001 0.00000
203 10D+2 0.00002 0.00001 0.00001 0.00000
204 10D-2 0.00001 0.00001 0.00001 0.00000
205 11D 0 0.00011 0.00006 0.00006 0.00000
206 11D+1 0.00006 0.00003 0.00003 0.00000
207 11D-1 0.00050 0.00025 0.00025 0.00000
208 11D+2 0.00035 0.00018 0.00018 0.00000
209 11D-2 0.00014 0.00007 0.00007 0.00000
210 12D 0 0.00039 0.00020 0.00020 0.00000
211 12D+1 0.00063 0.00032 0.00032 0.00000
212 12D-1 0.00056 0.00028 0.00028 0.00000
213 12D+2 0.00047 0.00023 0.00023 0.00000
214 12D-2 0.00085 0.00042 0.00042 0.00000
215 13F 0 0.00001 0.00000 0.00000 0.00000
216 13F+1 0.00000 0.00000 0.00000 0.00000
217 13F-1 0.00001 0.00000 0.00000 0.00000
218 13F+2 0.00001 0.00001 0.00001 0.00000
219 13F-2 0.00000 0.00000 0.00000 0.00000
220 13F+3 0.00000 0.00000 0.00000 0.00000
221 13F-3 0.00001 0.00000 0.00000 0.00000
222 14F 0 0.00002 0.00001 0.00001 0.00000
223 14F+1 0.00001 0.00001 0.00001 0.00000
224 14F-1 0.00002 0.00001 0.00001 0.00000
225 14F+2 0.00006 0.00003 0.00003 0.00000
226 14F-2 0.00005 0.00002 0.00002 0.00000
227 14F+3 0.00006 0.00003 0.00003 0.00000
228 14F-3 0.00003 0.00002 0.00002 0.00000
229 15G 0 0.00000 0.00000 0.00000 0.00000
230 15G+1 0.00000 0.00000 0.00000 0.00000
231 15G-1 0.00000 0.00000 0.00000 0.00000
232 15G+2 0.00000 0.00000 0.00000 0.00000
233 15G-2 0.00000 0.00000 0.00000 0.00000
234 15G+3 0.00000 0.00000 0.00000 0.00000
235 15G-3 0.00000 0.00000 0.00000 0.00000
236 15G+4 0.00000 0.00000 0.00000 0.00000
237 15G-4 0.00000 0.00000 0.00000 0.00000
238 4 H 1S 0.03640 0.01820 0.01820 0.00000
239 2S 0.15011 0.07505 0.07505 0.00000
240 3S 0.38921 0.19460 0.19460 0.00000
241 4S 0.28753 0.14376 0.14376 0.00000
242 5S 0.02924 0.01462 0.01462 0.00000
243 6PX 0.00003 0.00002 0.00002 0.00000
244 6PY 0.00018 0.00009 0.00009 0.00000
245 6PZ 0.00008 0.00004 0.00004 0.00000
246 7PX 0.00039 0.00019 0.00019 0.00000
247 7PY 0.00158 0.00079 0.00079 0.00000
248 7PZ 0.00077 0.00039 0.00039 0.00000
249 8PX 0.00342 0.00171 0.00171 0.00000
250 8PY 0.01144 0.00572 0.00572 0.00000
251 8PZ 0.00544 0.00272 0.00272 0.00000
252 9PX 0.01007 0.00504 0.00504 0.00000
253 9PY 0.00462 0.00231 0.00231 0.00000
254 9PZ 0.00240 0.00120 0.00120 0.00000
255 10D 0 0.00001 0.00001 0.00001 0.00000
256 10D+1 0.00001 0.00000 0.00000 0.00000
257 10D-1 0.00002 0.00001 0.00001 0.00000
258 10D+2 0.00002 0.00001 0.00001 0.00000
259 10D-2 0.00001 0.00001 0.00001 0.00000
260 11D 0 0.00011 0.00006 0.00006 0.00000
261 11D+1 0.00006 0.00003 0.00003 0.00000
262 11D-1 0.00050 0.00025 0.00025 0.00000
263 11D+2 0.00035 0.00018 0.00018 0.00000
264 11D-2 0.00014 0.00007 0.00007 0.00000
265 12D 0 0.00039 0.00020 0.00020 0.00000
266 12D+1 0.00063 0.00032 0.00032 0.00000
267 12D-1 0.00056 0.00028 0.00028 0.00000
268 12D+2 0.00047 0.00023 0.00023 0.00000
269 12D-2 0.00085 0.00042 0.00042 0.00000
270 13F 0 0.00001 0.00000 0.00000 0.00000
271 13F+1 0.00000 0.00000 0.00000 0.00000
272 13F-1 0.00001 0.00000 0.00000 0.00000
273 13F+2 0.00001 0.00001 0.00001 0.00000
274 13F-2 0.00000 0.00000 0.00000 0.00000
275 13F+3 0.00000 0.00000 0.00000 0.00000
276 13F-3 0.00001 0.00000 0.00000 0.00000
277 14F 0 0.00002 0.00001 0.00001 0.00000
278 14F+1 0.00001 0.00001 0.00001 0.00000
279 14F-1 0.00002 0.00001 0.00001 0.00000
280 14F+2 0.00006 0.00003 0.00003 0.00000
281 14F-2 0.00005 0.00002 0.00002 0.00000
282 14F+3 0.00006 0.00003 0.00003 0.00000
283 14F-3 0.00003 0.00002 0.00002 0.00000
284 15G 0 0.00000 0.00000 0.00000 0.00000
285 15G+1 0.00000 0.00000 0.00000 0.00000
286 15G-1 0.00000 0.00000 0.00000 0.00000
287 15G+2 0.00000 0.00000 0.00000 0.00000
288 15G-2 0.00000 0.00000 0.00000 0.00000
289 15G+3 0.00000 0.00000 0.00000 0.00000
290 15G-3 0.00000 0.00000 0.00000 0.00000
291 15G+4 0.00000 0.00000 0.00000 0.00000
292 15G-4 0.00000 0.00000 0.00000 0.00000
293 5 H 1S 0.03640 0.01820 0.01820 0.00000
294 2S 0.15011 0.07505 0.07505 0.00000
295 3S 0.38921 0.19460 0.19460 0.00000
296 4S 0.28753 0.14376 0.14376 0.00000
297 5S 0.02924 0.01462 0.01462 0.00000
298 6PX 0.00003 0.00002 0.00002 0.00000
299 6PY 0.00018 0.00009 0.00009 0.00000
300 6PZ 0.00008 0.00004 0.00004 0.00000
301 7PX 0.00039 0.00019 0.00019 0.00000
302 7PY 0.00158 0.00079 0.00079 0.00000
303 7PZ 0.00077 0.00039 0.00039 0.00000
304 8PX 0.00342 0.00171 0.00171 0.00000
305 8PY 0.01144 0.00572 0.00572 0.00000
306 8PZ 0.00544 0.00272 0.00272 0.00000
307 9PX 0.01007 0.00504 0.00504 0.00000
308 9PY 0.00462 0.00231 0.00231 0.00000
309 9PZ 0.00240 0.00120 0.00120 0.00000
310 10D 0 0.00001 0.00001 0.00001 0.00000
311 10D+1 0.00001 0.00000 0.00000 0.00000
312 10D-1 0.00002 0.00001 0.00001 0.00000
313 10D+2 0.00002 0.00001 0.00001 0.00000
314 10D-2 0.00001 0.00001 0.00001 0.00000
315 11D 0 0.00011 0.00006 0.00006 0.00000
316 11D+1 0.00006 0.00003 0.00003 0.00000
317 11D-1 0.00050 0.00025 0.00025 0.00000
318 11D+2 0.00035 0.00018 0.00018 0.00000
319 11D-2 0.00014 0.00007 0.00007 0.00000
320 12D 0 0.00039 0.00020 0.00020 0.00000
321 12D+1 0.00063 0.00032 0.00032 0.00000
322 12D-1 0.00056 0.00028 0.00028 0.00000
323 12D+2 0.00047 0.00023 0.00023 0.00000
324 12D-2 0.00085 0.00042 0.00042 0.00000
325 13F 0 0.00001 0.00000 0.00000 0.00000
326 13F+1 0.00000 0.00000 0.00000 0.00000
327 13F-1 0.00001 0.00000 0.00000 0.00000
328 13F+2 0.00001 0.00001 0.00001 0.00000
329 13F-2 0.00000 0.00000 0.00000 0.00000
330 13F+3 0.00000 0.00000 0.00000 0.00000
331 13F-3 0.00001 0.00000 0.00000 0.00000
332 14F 0 0.00002 0.00001 0.00001 0.00000
333 14F+1 0.00001 0.00001 0.00001 0.00000
334 14F-1 0.00002 0.00001 0.00001 0.00000
335 14F+2 0.00006 0.00003 0.00003 0.00000
336 14F-2 0.00005 0.00002 0.00002 0.00000
337 14F+3 0.00006 0.00003 0.00003 0.00000
338 14F-3 0.00003 0.00002 0.00002 0.00000
339 15G 0 0.00000 0.00000 0.00000 0.00000
340 15G+1 0.00000 0.00000 0.00000 0.00000
341 15G-1 0.00000 0.00000 0.00000 0.00000
342 15G+2 0.00000 0.00000 0.00000 0.00000
343 15G-2 0.00000 0.00000 0.00000 0.00000
344 15G+3 0.00000 0.00000 0.00000 0.00000
345 15G-3 0.00000 0.00000 0.00000 0.00000
346 15G+4 0.00000 0.00000 0.00000 0.00000
347 15G-4 0.00000 0.00000 0.00000 0.00000
348 6 H 1S 0.03640 0.01820 0.01820 0.00000
349 2S 0.15011 0.07505 0.07505 0.00000
350 3S 0.38921 0.19460 0.19460 0.00000
351 4S 0.28753 0.14376 0.14376 0.00000
352 5S 0.02924 0.01462 0.01462 0.00000
353 6PX 0.00003 0.00002 0.00002 0.00000
354 6PY 0.00018 0.00009 0.00009 0.00000
355 6PZ 0.00008 0.00004 0.00004 0.00000
356 7PX 0.00039 0.00019 0.00019 0.00000
357 7PY 0.00158 0.00079 0.00079 0.00000
358 7PZ 0.00077 0.00039 0.00039 0.00000
359 8PX 0.00342 0.00171 0.00171 0.00000
360 8PY 0.01144 0.00572 0.00572 0.00000
361 8PZ 0.00544 0.00272 0.00272 0.00000
362 9PX 0.01007 0.00504 0.00504 0.00000
363 9PY 0.00462 0.00231 0.00231 0.00000
364 9PZ 0.00240 0.00120 0.00120 0.00000
365 10D 0 0.00001 0.00001 0.00001 0.00000
366 10D+1 0.00001 0.00000 0.00000 0.00000
367 10D-1 0.00002 0.00001 0.00001 0.00000
368 10D+2 0.00002 0.00001 0.00001 0.00000
369 10D-2 0.00001 0.00001 0.00001 0.00000
370 11D 0 0.00011 0.00006 0.00006 0.00000
371 11D+1 0.00006 0.00003 0.00003 0.00000
372 11D-1 0.00050 0.00025 0.00025 0.00000
373 11D+2 0.00035 0.00018 0.00018 0.00000
374 11D-2 0.00014 0.00007 0.00007 0.00000
375 12D 0 0.00039 0.00020 0.00020 0.00000
376 12D+1 0.00063 0.00032 0.00032 0.00000
377 12D-1 0.00056 0.00028 0.00028 0.00000
378 12D+2 0.00047 0.00023 0.00023 0.00000
379 12D-2 0.00085 0.00042 0.00042 0.00000
380 13F 0 0.00001 0.00000 0.00000 0.00000
381 13F+1 0.00000 0.00000 0.00000 0.00000
382 13F-1 0.00001 0.00000 0.00000 0.00000
383 13F+2 0.00001 0.00001 0.00001 0.00000
384 13F-2 0.00000 0.00000 0.00000 0.00000
385 13F+3 0.00000 0.00000 0.00000 0.00000
386 13F-3 0.00001 0.00000 0.00000 0.00000
387 14F 0 0.00002 0.00001 0.00001 0.00000
388 14F+1 0.00001 0.00001 0.00001 0.00000
389 14F-1 0.00002 0.00001 0.00001 0.00000
390 14F+2 0.00006 0.00003 0.00003 0.00000
391 14F-2 0.00005 0.00002 0.00002 0.00000
392 14F+3 0.00006 0.00003 0.00003 0.00000
393 14F-3 0.00003 0.00002 0.00002 0.00000
394 15G 0 0.00000 0.00000 0.00000 0.00000
395 15G+1 0.00000 0.00000 0.00000 0.00000
396 15G-1 0.00000 0.00000 0.00000 0.00000
397 15G+2 0.00000 0.00000 0.00000 0.00000
398 15G-2 0.00000 0.00000 0.00000 0.00000
399 15G+3 0.00000 0.00000 0.00000 0.00000
400 15G-3 0.00000 0.00000 0.00000 0.00000
401 15G+4 0.00000 0.00000 0.00000 0.00000
402 15G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.599642 0.727938 0.432169 0.432169 -0.033318 -0.033318
2 C 0.727938 4.599642 -0.033318 -0.033318 0.432169 0.432169
3 H 0.432169 -0.033318 0.583871 -0.041276 -0.010465 0.006377
4 H 0.432169 -0.033318 -0.041276 0.583871 0.006377 -0.010465
5 H -0.033318 0.432169 -0.010465 0.006377 0.583871 -0.041276
6 H -0.033318 0.432169 0.006377 -0.010465 -0.041276 0.583871
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.125282 0.000000
2 C -0.125282 0.000000
3 H 0.062641 0.000000
4 H 0.062641 0.000000
5 H 0.062641 0.000000
6 H 0.062641 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 83.0761
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.0377 YY= -12.4467 ZZ= -12.1125
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5054 YY= 1.0856 ZZ= 1.4198
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20.6904 YYYY= -26.9799 ZZZZ= -67.9870 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.7545 XXZZ= -15.7370 YYZZ= -13.0749
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.340560446093D+01 E-N=-2.480968043935D+02 KE= 7.795012403160D+01
Symmetry AG KE= 3.756974081839D+01
Symmetry B1G KE= 2.862956261013D-22
Symmetry B2G KE=-6.029021375627D-20
Symmetry B3G KE= 2.091336906237D+00
Symmetry AU KE= 2.012934216881D-21
Symmetry B1U KE= 3.451804063530D+01
Symmetry B2U KE= 1.857975594962D+00
Symmetry B3U KE= 1.913030076709D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (AG)--O -11.230603 16.012177
2 (B1U)--O -11.228832 16.031220
3 (AG)--O -1.034712 1.492751
4 (B1U)--O -0.792319 1.227801
5 (B2U)--O -0.641607 0.928988
6 (AG)--O -0.590938 1.279942
7 (B3G)--O -0.504840 1.045668
8 (B3U)--O -0.378822 0.956515
9 (AG)--V 0.106040 0.250782
10 (B1U)--V 0.113472 0.226011
11 (B2U)--V 0.123767 0.225334
12 (B2G)--V 0.129118 0.642670
13 (B3G)--V 0.157683 0.224045
14 (AG)--V 0.208169 0.280167
15 (B3U)--V 0.218326 0.399863
16 (B1U)--V 0.245446 0.284443
17 (AG)--V 0.268456 0.370054
18 (B2U)--V 0.299257 0.404616
19 (B2G)--V 0.325477 0.919766
20 (B1U)--V 0.387482 0.787974
21 (B2U)--V 0.391131 0.898388
22 (B1U)--V 0.406747 0.613673
23 (B3G)--V 0.416400 0.570739
24 (AG)--V 0.435341 1.000415
25 (B1G)--V 0.437999 0.566936
26 (B3G)--V 0.527472 0.815330
27 (AU)--V 0.555972 0.648740
28 (B1U)--V 0.562363 1.017544
29 (B2U)--V 0.577891 0.714350
30 (B3U)--V 0.605730 0.729105
31 (AG)--V 0.617347 0.859923
32 (AG)--V 0.670712 0.826144
33 (B3G)--V 0.693493 0.753125
34 (B3U)--V 0.723920 0.766162
35 (AG)--V 0.743933 1.003950
36 (B2U)--V 0.748775 0.969323
37 (B1U)--V 0.755092 1.464758
38 (B2G)--V 0.761711 0.896488
39 (B2G)--V 0.780884 0.864645
40 (B1G)--V 0.791915 0.829728
41 (B3U)--V 0.912002 1.580162
42 (AG)--V 0.914379 1.018021
43 (B1U)--V 0.915966 1.035048
44 (B3G)--V 0.929679 1.709810
45 (B2U)--V 0.981013 1.507171
46 (B1U)--V 0.982415 1.511561
47 (B2G)--V 0.999801 1.701755
48 (B1U)--V 1.030803 1.731117
49 (B2U)--V 1.043849 1.157075
50 (AG)--V 1.062319 1.552352
51 (AU)--V 1.062440 1.128636
52 (B3G)--V 1.080368 1.239846
53 (B1U)--V 1.119270 1.755689
54 (AG)--V 1.193511 1.721931
55 (B2U)--V 1.254633 1.580545
56 (B3G)--V 1.303206 1.426217
57 (B1G)--V 1.419529 1.761983
58 (AG)--V 1.448250 1.720812
59 (B3U)--V 1.462700 1.695460
60 (B3G)--V 1.492566 1.908224
61 (AU)--V 1.494717 1.730818
62 (B3G)--V 1.516886 1.775459
63 (B2U)--V 1.517713 1.698488
64 (B3U)--V 1.522881 1.860835
65 (B1U)--V 1.550349 2.057984
66 (B1G)--V 1.566449 1.720278
67 (AG)--V 1.584988 1.895185
68 (B2U)--V 1.660974 1.885485
69 (B2G)--V 1.678650 1.865350
70 (B1U)--V 1.693012 1.819818
71 (AU)--V 1.707838 1.788706
72 (B2G)--V 1.716387 1.854754
73 (AG)--V 1.743861 2.373605
74 (B3U)--V 1.807026 1.929680
75 (B1G)--V 1.843502 1.945423
76 (B1U)--V 1.844525 2.810856
77 (B3U)--V 1.898267 2.028731
78 (B3G)--V 1.910659 2.163240
79 (AG)--V 1.930480 2.114113
80 (B1U)--V 1.939035 2.289501
81 (B2U)--V 1.964601 2.385099
82 (AG)--V 2.016994 2.341850
83 (B2G)--V 2.059195 2.134728
84 (AU)--V 2.070298 2.320415
85 (B1U)--V 2.109852 3.029579
86 (B2U)--V 2.137575 2.504948
87 (B3G)--V 2.152383 2.626831
88 (B1U)--V 2.161551 2.449662
89 (B1G)--V 2.189715 2.291172
90 (AG)--V 2.194546 2.610296
91 (B2G)--V 2.227746 3.083446
92 (B1U)--V 2.245454 2.327519
93 (B3G)--V 2.261302 2.362069
94 (B2U)--V 2.309807 2.679674
95 (B3U)--V 2.342873 2.454503
96 (AG)--V 2.345347 2.596541
97 (B2G)--V 2.379947 2.567896
98 (B3G)--V 2.384873 2.666170
99 (B3U)--V 2.454008 3.616786
100 (AG)--V 2.602850 3.324007
101 (B2U)--V 2.637032 2.874682
102 (B1U)--V 2.644428 2.945710
103 (AU)--V 2.729967 2.887019
104 (B1G)--V 2.791016 3.050488
105 (B2U)--V 2.826532 3.851319
106 (B1U)--V 2.850540 3.393593
107 (B3G)--V 2.856615 3.427263
108 (AU)--V 3.028550 3.247419
109 (AG)--V 3.029860 3.935510
110 (B3U)--V 3.030123 3.771772
111 (AG)--V 3.060401 3.681337
112 (B2G)--V 3.127253 3.764837
113 (B3G)--V 3.200246 3.453817
114 (AG)--V 3.221109 3.789870
115 (B1U)--V 3.238389 4.102562
116 (B2U)--V 3.263314 3.536349
117 (B2G)--V 3.317860 3.961997
118 (B2U)--V 3.348316 3.865316
119 (B3G)--V 3.483612 4.162002
120 (B1U)--V 3.510856 4.337984
121 (B2U)--V 3.531485 3.860334
122 (B1G)--V 3.551202 3.809334
123 (B3U)--V 3.568503 3.884419
124 (AG)--V 3.610588 4.031543
125 (B3G)--V 3.641198 4.273658
126 (B3U)--V 3.674996 4.267565
127 (B2U)--V 3.732685 4.209084
128 (B1U)--V 3.733826 4.130883
129 (B2G)--V 3.754424 4.078206
130 (AU)--V 3.808087 4.123566
131 (AG)--V 3.833858 4.299072
132 (B1G)--V 3.868179 4.489896
133 (B3G)--V 3.897161 4.370294
134 (B3U)--V 3.964573 4.385289
135 (B3G)--V 3.969668 4.355232
136 (B1U)--V 4.017075 4.424601
137 (AU)--V 4.036717 4.257818
138 (B2G)--V 4.047908 4.373312
139 (AG)--V 4.052716 4.845526
140 (B1G)--V 4.110057 4.384508
141 (B1U)--V 4.117500 4.943075
142 (B3U)--V 4.185907 4.374754
143 (B1G)--V 4.214962 4.445760
144 (B2U)--V 4.270694 4.484446
145 (AU)--V 4.289241 4.816067
146 (B1U)--V 4.311947 4.808306
147 (AG)--V 4.349378 4.968835
148 (AG)--V 4.402258 5.311990
149 (B3G)--V 4.412887 4.658110
150 (B2U)--V 4.431850 4.970124
151 (B2G)--V 4.434819 4.813863
152 (B1U)--V 4.455615 5.157029
153 (AG)--V 4.478396 4.960706
154 (B2U)--V 4.554046 5.112167
155 (B1G)--V 4.566471 4.872977
156 (AU)--V 4.594720 4.781110
157 (B3U)--V 4.604086 4.976022
158 (B2G)--V 4.662458 5.398109
159 (AG)--V 4.677373 5.273437
160 (B3G)--V 4.766079 5.288857
161 (B1U)--V 4.784822 5.226827
162 (B2G)--V 4.797165 5.010024
163 (B3G)--V 4.867182 5.234675
164 (B2U)--V 4.868431 5.305578
165 (B3U)--V 4.873365 5.416521
166 (B1G)--V 4.897364 5.048382
167 (AG)--V 4.917431 5.258034
168 (B1U)--V 4.945199 5.643121
169 (B1U)--V 5.019178 5.318861
170 (AU)--V 5.124363 5.570927
171 (B2U)--V 5.144245 5.349659
172 (AG)--V 5.155139 5.508554
173 (B2U)--V 5.245337 5.491949
174 (AU)--V 5.265514 5.512314
175 (B2G)--V 5.266348 5.496523
176 (B1U)--V 5.284149 5.763224
177 (B1G)--V 5.284151 5.632805
178 (B3G)--V 5.289863 5.764549
179 (B3U)--V 5.292974 5.462841
180 (AG)--V 5.326647 6.604482
181 (B3U)--V 5.416093 5.793646
182 (B1U)--V 5.421661 5.948818
183 (AG)--V 5.461264 6.103253
184 (B3G)--V 5.468961 5.832802
185 (B3U)--V 5.558636 6.161416
186 (B1U)--V 5.590532 6.006689
187 (B2G)--V 5.591580 6.085584
188 (B2U)--V 5.628511 6.997400
189 (B3G)--V 5.676778 6.173843
190 (AU)--V 5.713642 6.172356
191 (B2U)--V 5.724862 5.945638
192 (AG)--V 5.886942 6.471551
193 (B3G)--V 5.910882 6.484326
194 (B2G)--V 5.921920 6.341938
195 (B1G)--V 5.991059 6.622192
196 (B1U)--V 5.991433 6.902928
197 (B1U)--V 6.114502 7.165211
198 (AG)--V 6.171855 7.401784
199 (B3G)--V 6.281076 6.859745
200 (AG)--V 6.388851 7.908576
201 (B2G)--V 6.459163 7.211898
202 (B3U)--V 6.474592 7.007684
203 (B2U)--V 6.489103 6.957878
204 (B1G)--V 6.563964 6.932990
205 (AU)--V 6.626102 7.117060
206 (B3G)--V 6.845199 7.742635
207 (B1U)--V 6.864408 7.715842
208 (AU)--V 6.977025 7.278029
209 (B2U)--V 7.055086 7.832894
210 (B2G)--V 7.077040 7.582515
211 (AG)--V 7.126771 8.388144
212 (B1U)--V 7.182437 8.067598
213 (B3G)--V 7.217220 7.766803
214 (B1G)--V 7.261269 7.788446
215 (B3U)--V 7.292752 7.842086
216 (B2U)--V 7.386481 8.369885
217 (B2U)--V 7.471312 8.352385
218 (B2G)--V 7.529183 7.992553
219 (B3G)--V 7.549043 8.226711
220 (AG)--V 7.623531 8.417802
221 (AU)--V 7.718005 8.247945
222 (B1U)--V 7.748869 8.336821
223 (B1U)--V 7.935113 9.002617
224 (B2U)--V 8.044894 8.669138
225 (B3U)--V 8.155696 9.863543
226 (B3G)--V 8.198309 9.133407
227 (AG)--V 8.213078 9.161883
228 (B2U)--V 8.342755 9.032168
229 (B1U)--V 8.343265 9.982988
230 (B1G)--V 8.394579 8.978931
231 (AG)--V 8.478688 9.145174
232 (B3G)--V 8.482118 9.218898
233 (B3U)--V 8.629172 9.595645
234 (B3U)--V 8.789863 12.115330
235 (B2U)--V 8.857579 9.431633
236 (B2G)--V 8.909876 10.939100
237 (AG)--V 9.013966 10.116758
238 (B2G)--V 9.043866 10.688684
239 (B3U)--V 9.130092 10.250325
240 (B3G)--V 9.147261 9.842886
241 (B2G)--V 9.222493 12.126456
242 (AU)--V 9.226546 9.918335
243 (AG)--V 9.342462 12.743206
244 (B1G)--V 9.384893 9.975779
245 (B1U)--V 9.524256 11.680220
246 (B3G)--V 9.581388 10.569527
247 (AG)--V 9.594375 10.967316
248 (B1U)--V 9.772993 12.335838
249 (B2U)--V 9.869629 10.925640
250 (B1U)--V 9.942769 11.503277
251 (AG)--V 9.968406 11.022253
252 (B1G)--V 10.004358 11.030567
253 (B3U)--V 10.030857 11.049654
254 (AU)--V 10.037110 10.639403
255 (B2U)--V 10.070010 11.047684
256 (B2G)--V 10.182268 11.138633
257 (B1G)--V 10.187272 10.983458
258 (AG)--V 10.223299 11.431414
259 (AG)--V 10.247901 11.622313
260 (B1U)--V 10.319846 11.375693
261 (B3U)--V 10.328055 11.596287
262 (AU)--V 10.408970 11.343682
263 (B3G)--V 10.426996 11.764229
264 (B3G)--V 10.638134 13.002041
265 (B1U)--V 10.650900 12.814913
266 (B2G)--V 10.654025 11.446510
267 (B2U)--V 10.697416 12.958420
268 (B3G)--V 10.786336 11.779389
269 (B1G)--V 10.890002 12.468435
270 (B2U)--V 10.903880 11.820261
271 (B1U)--V 10.916014 11.847280
272 (AU)--V 11.055148 12.438192
273 (B3U)--V 11.166953 12.945781
274 (AG)--V 11.174202 12.806177
275 (B2G)--V 11.209009 12.740986
276 (B1U)--V 11.220070 12.497192
277 (AG)--V 11.233547 12.775722
278 (B2U)--V 11.420589 13.753616
279 (B2G)--V 11.458238 13.075181
280 (B1U)--V 11.525081 13.556755
281 (B3G)--V 11.559053 13.803965
282 (AU)--V 11.590226 12.601006
283 (B2U)--V 11.800893 13.734565
284 (B3U)--V 11.843649 13.474422
285 (B1U)--V 11.932546 13.353107
286 (B1U)--V 12.037421 13.799221
287 (B2G)--V 12.076561 13.702263
288 (B3G)--V 12.475135 13.560492
289 (AG)--V 12.495346 14.917322
290 (B1G)--V 12.620919 14.881977
291 (B3G)--V 12.634720 13.917243
292 (AU)--V 12.638123 14.693574
293 (B3U)--V 12.727654 13.579125
294 (B1G)--V 12.741755 13.047388
295 (B2U)--V 12.759894 13.178154
296 (AG)--V 12.786388 13.157099
297 (B3U)--V 12.808808 13.172502
298 (AU)--V 12.818836 13.271034
299 (B2G)--V 12.829613 13.309707
300 (AG)--V 12.837223 13.268583
301 (B3G)--V 12.839907 13.357326
302 (B1G)--V 12.864253 13.355329
303 (B2G)--V 12.879963 13.220688
304 (B1U)--V 12.888507 13.493103
305 (B3G)--V 12.906398 13.687893
306 (B1U)--V 12.937321 13.453270
307 (B2U)--V 12.967323 13.452285
308 (AG)--V 12.977209 15.324097
309 (AU)--V 13.044749 13.505706
310 (B1G)--V 13.106766 13.517703
311 (B3U)--V 13.141458 13.879027
312 (B2U)--V 13.305075 14.865158
313 (B1U)--V 13.342992 15.139597
314 (AU)--V 13.373942 13.875028
315 (B3U)--V 13.377243 14.937769
316 (AG)--V 13.503708 13.956190
317 (AG)--V 13.541588 14.375385
318 (B3G)--V 13.568532 14.490260
319 (B2U)--V 13.618564 14.070542
320 (B2G)--V 13.621048 14.106592
321 (B3G)--V 13.757788 14.222670
322 (B1G)--V 13.760401 14.230632
323 (B1U)--V 13.800727 14.404002
324 (B1U)--V 13.958724 14.741909
325 (B3U)--V 13.964023 14.580004
326 (B2G)--V 13.990935 14.600155
327 (AU)--V 13.995122 14.525602
328 (AG)--V 13.999907 14.747796
329 (B2U)--V 14.000393 14.940598
330 (B3U)--V 14.018865 14.432832
331 (B1U)--V 14.070608 14.855300
332 (B1G)--V 14.097581 14.716045
333 (B2G)--V 14.119882 14.560601
334 (B1G)--V 14.176980 14.813806
335 (B3G)--V 14.181301 14.740919
336 (B2U)--V 14.227109 14.973590
337 (AG)--V 14.241929 15.855610
338 (B3U)--V 14.268531 14.952669
339 (B2U)--V 14.280638 15.422011
340 (AG)--V 14.361879 15.593556
341 (AU)--V 14.376368 14.969466
342 (B2G)--V 14.383703 14.938526
343 (B1G)--V 14.421235 15.192380
344 (B3G)--V 14.421889 15.319604
345 (B3U)--V 14.551973 15.315263
346 (B1U)--V 14.565928 15.352314
347 (AU)--V 14.612218 15.265162
348 (B2G)--V 14.687890 16.545007
349 (B2U)--V 14.692385 15.783670
350 (AG)--V 14.698598 15.708295
351 (B1U)--V 14.936870 16.991499
352 (B2G)--V 14.941222 15.820597
353 (B2U)--V 14.980315 15.647988
354 (B3G)--V 15.025203 15.894028
355 (AU)--V 15.045999 15.812345
356 (B1U)--V 15.159588 16.407882
357 (B3G)--V 15.213173 15.882546
358 (AG)--V 15.322841 17.831380
359 (AG)--V 15.408423 16.390345
360 (B3U)--V 15.409958 15.941819
361 (B1U)--V 15.420341 16.853604
362 (B2U)--V 15.422913 16.477641
363 (B3G)--V 15.644253 16.735447
364 (B1U)--V 15.700635 17.014628
365 (B1G)--V 15.852021 16.423378
366 (AG)--V 16.056664 17.465724
367 (B3G)--V 16.061558 17.476260
368 (AU)--V 16.127152 16.692117
369 (B2U)--V 16.221799 17.902515
370 (AG)--V 16.286748 18.714784
371 (B3G)--V 16.296114 18.004287
372 (B2G)--V 16.399433 17.052964
373 (B1U)--V 16.487762 18.375964
374 (B2U)--V 17.136946 18.343166
375 (B3U)--V 17.308922 18.414588
376 (B1U)--V 17.346038 18.749209
377 (B1G)--V 17.374100 18.511952
378 (B2G)--V 17.554519 18.643362
379 (AU)--V 17.611291 18.707886
380 (B3G)--V 17.643983 18.574776
381 (B2U)--V 17.660109 18.643949
382 (AG)--V 17.825482 18.904015
383 (B3G)--V 17.898360 19.124397
384 (B3U)--V 18.017111 19.337625
385 (B1G)--V 18.030495 19.292628
386 (B1U)--V 18.132232 19.259122
387 (B2G)--V 18.236267 19.568331
388 (AU)--V 18.413587 19.718058
389 (B2U)--V 18.459856 19.754793
390 (AG)--V 18.820408 20.275917
391 (B2U)--V 18.862519 21.303148
392 (B1U)--V 18.964889 20.577283
393 (AG)--V 19.072586 20.746261
394 (B3G)--V 19.236084 20.460557
395 (B3G)--V 19.540022 22.451968
396 (B1U)--V 19.815658 21.545831
397 (AG)--V 20.673431 23.146200
398 (B1U)--V 20.915239 23.387126
399 (B2U)--V 20.924357 23.191173
400 (B3G)--V 21.700251 24.122989
401 (AG)--V 40.465835 78.775422
402 (B1U)--V 42.332177 81.269144
Total kinetic energy from orbitals= 7.795012403160D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 46.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C2H4\LOOS\01-Apr-2019\0\\
#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1.
08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0
8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\
Version=ES64L-G09RevD.01\State=1-AG\HF=-78.070408\MP2=-78.4342294\MP3=
-78.4502415\PUHF=-78.070408\PMP2-0=-78.4342294\MP4SDQ=-78.4515938\CCSD
=-78.4517521\CCSD(T)=-78.4684419\RMSD=2.026e-09\PG=D02H [C2"(C1.C1),SG
(H4)]\\@
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.
--DICKENS
Job cpu time: 7 days 2 hours 47 minutes 32.8 seconds.
File lengths (MBytes): RWF= 3710 Int= 0 D2E= 0 Chk= 14 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 23:58:55 2019.
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