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srDFT_G2/G09/Large_core/Molecules/v5z/SO2.out
Pierre-Francois Loos 25322128fa v5z
2019-04-05 09:54:46 +02:00

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Entering Gaussian System, Link 0=g09
Input=SO2.inp
Output=SO2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-148135.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 148136.
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
4-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 Thu Apr 4 15:53:41 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
O 1 SO
O 1 SO 2 OSO
Variables:
SO 1.44255
OSO 119.22405
NAtoms= 3 NQM= 3 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
IAtWgt= 32 16 16
AtmWgt= 31.9720718 15.9949146 15.9949146
NucSpn= 0 0 0
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000
AtZNuc= 16.0000000 8.0000000 8.0000000
Leave Link 101 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.442554
3 8 0 1.258942 0.000000 -0.704292
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 O 1.442554 0.000000
3 O 1.442554 2.488752 0.000000
Stoichiometry O2S
Framework group C2V[C2(S),SGV(O2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.364860
2 8 0 0.000000 1.244376 -0.364860
3 8 0 0.000000 -1.244376 -0.364860
---------------------------------------------------------------------
Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
Leave Link 202 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 0.3
(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: 27 primitive shells out of 166 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
0.5481000000D+07 0.1890848184D-05
0.8206000000D+06 0.1472665476D-04
0.1867000000D+06 0.7754533000D-04
0.5288000000D+05 0.3273682939D-03
0.1725000000D+05 0.1194193128D-02
0.6226000000D+04 0.3885677992D-02
0.2429000000D+04 0.1153878457D-01
0.1007000000D+04 0.3128839222D-01
0.4395000000D+03 0.7647063933D-01
0.1998000000D+03 0.1627589358D+00
0.9392000000D+02 0.2794030593D+00
0.4534000000D+02 0.3331494181D+00
0.2215000000D+02 0.2097751397D+00
0.1034000000D+02 0.4177825994D-01
Atom S1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
0.6226000000D+04 -0.1644189856D-04
0.2429000000D+04 -0.8395175187D-04
0.1007000000D+04 -0.7182549774D-03
0.4395000000D+03 -0.3628211117D-02
0.1998000000D+03 -0.1835728690D-01
0.9392000000D+02 -0.6694700200D-01
0.4534000000D+02 -0.1887536533D+00
0.2215000000D+02 -0.2235570573D+00
0.1034000000D+02 0.2454686226D+00
0.5119000000D+01 0.9898434778D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
0.1007000000D+04 -0.3782362208D-04
0.1998000000D+03 -0.3587621949D-03
0.9392000000D+02 0.1946162618D-03
0.4534000000D+02 0.3259358424D-03
0.2215000000D+02 0.9353087478D-02
0.1034000000D+02 -0.1512627564D-01
0.5119000000D+01 -0.1619403854D+00
0.2553000000D+01 -0.8432237352D+00
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
0.1282000000D+01 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503
0.5450000000D+00 0.1000000000D+01
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.689485531503
0.2411000000D+00 0.1000000000D+01
Atom S1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.689485531503
0.1035000000D+00 0.1000000000D+01
Atom S1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503
0.2200000000D+04 0.6954977303D-03
0.5214000000D+03 0.5926364796D-02
0.1690000000D+03 0.3140579565D-01
0.6405000000D+02 0.1129114949D+00
0.2672000000D+02 0.2790708459D+00
0.1183000000D+02 0.4300466475D+00
0.5378000000D+01 0.3095957802D+00
Atom S1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503
0.1690000000D+03 -0.3563831170D-03
0.6405000000D+02 -0.6962694791D-02
0.2672000000D+02 -0.4853844701D-01
0.1183000000D+02 -0.1831657083D+00
0.5378000000D+01 -0.4179558450D+00
0.2482000000D+01 -0.4592137962D+00
Atom S1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.689485531503
0.1116000000D+01 0.1000000000D+01
Atom S1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.689485531503
0.4848000000D+00 0.1000000000D+01
Atom S1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.689485531503
0.2006000000D+00 0.1000000000D+01
Atom S1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.689485531503
0.7951000000D-01 0.1000000000D+01
Atom S1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.689485531503
0.2050000000D+00 0.1000000000D+01
Atom S1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.689485531503
0.5120000000D+00 0.1000000000D+01
Atom S1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.689485531503
0.1281000000D+01 0.1000000000D+01
Atom S1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.689485531503
0.3203000000D+01 0.1000000000D+01
Atom S1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.689485531503
0.2550000000D+00 0.1000000000D+01
Atom S1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.689485531503
0.5290000000D+00 0.1000000000D+01
Atom S1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.689485531503
0.1096000000D+01 0.1000000000D+01
Atom S1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.689485531503
0.4630000000D+00 0.1000000000D+01
Atom S1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.689485531503
0.1071000000D+01 0.1000000000D+01
Atom S1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.689485531503
0.8720000000D+00 0.1000000000D+01
Atom O2 Shell 24 S 9 bf 96 - 96 0.000000000000 2.351529695114 -0.689485531503
0.1642000000D+06 0.4491125664D-04
0.2459000000D+05 0.3616241695D-03
0.5592000000D+04 0.1883394278D-02
0.1582000000D+04 0.7883170888D-02
0.5161000000D+03 0.2799225967D-01
0.1872000000D+03 0.8371422459D-01
0.7393000000D+02 0.2063506539D+00
0.3122000000D+02 0.3768974880D+00
0.1381000000D+02 0.4149014015D+00
Atom O2 Shell 25 S 7 bf 97 - 97 0.000000000000 2.351529695114 -0.689485531503
0.1582000000D+04 -0.4284533954D-04
0.5161000000D+03 -0.2714396795D-03
0.1872000000D+03 -0.2950260819D-02
0.7393000000D+02 -0.1633497889D-01
0.3122000000D+02 -0.8525269497D-01
0.1381000000D+02 -0.2939748971D+00
0.6256000000D+01 -0.6542666235D+00
Atom O2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.351529695114 -0.689485531503
0.2776000000D+01 0.1000000000D+01
Atom O2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.351529695114 -0.689485531503
0.1138000000D+01 0.1000000000D+01
Atom O2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.351529695114 -0.689485531503
0.4600000000D+00 0.1000000000D+01
Atom O2 Shell 29 S 1 bf 101 - 101 0.000000000000 2.351529695114 -0.689485531503
0.1829000000D+00 0.1000000000D+01
Atom O2 Shell 30 P 4 bf 102 - 104 0.000000000000 2.351529695114 -0.689485531503
0.1955000000D+03 0.6274451512D-02
0.4616000000D+02 0.5049634833D-01
0.1458000000D+02 0.2389349411D+00
0.5296000000D+01 0.7889610158D+00
Atom O2 Shell 31 P 1 bf 105 - 107 0.000000000000 2.351529695114 -0.689485531503
0.2094000000D+01 0.1000000000D+01
Atom O2 Shell 32 P 1 bf 108 - 110 0.000000000000 2.351529695114 -0.689485531503
0.8471000000D+00 0.1000000000D+01
Atom O2 Shell 33 P 1 bf 111 - 113 0.000000000000 2.351529695114 -0.689485531503
0.3368000000D+00 0.1000000000D+01
Atom O2 Shell 34 P 1 bf 114 - 116 0.000000000000 2.351529695114 -0.689485531503
0.1285000000D+00 0.1000000000D+01
Atom O2 Shell 35 D 1 bf 117 - 121 0.000000000000 2.351529695114 -0.689485531503
0.5879000000D+01 0.1000000000D+01
Atom O2 Shell 36 D 1 bf 122 - 126 0.000000000000 2.351529695114 -0.689485531503
0.2307000000D+01 0.1000000000D+01
Atom O2 Shell 37 D 1 bf 127 - 131 0.000000000000 2.351529695114 -0.689485531503
0.9050000000D+00 0.1000000000D+01
Atom O2 Shell 38 D 1 bf 132 - 136 0.000000000000 2.351529695114 -0.689485531503
0.3550000000D+00 0.1000000000D+01
Atom O2 Shell 39 F 1 bf 137 - 143 0.000000000000 2.351529695114 -0.689485531503
0.4016000000D+01 0.1000000000D+01
Atom O2 Shell 40 F 1 bf 144 - 150 0.000000000000 2.351529695114 -0.689485531503
0.1554000000D+01 0.1000000000D+01
Atom O2 Shell 41 F 1 bf 151 - 157 0.000000000000 2.351529695114 -0.689485531503
0.6010000000D+00 0.1000000000D+01
Atom O2 Shell 42 G 1 bf 158 - 166 0.000000000000 2.351529695114 -0.689485531503
0.3350000000D+01 0.1000000000D+01
Atom O2 Shell 43 G 1 bf 167 - 175 0.000000000000 2.351529695114 -0.689485531503
0.1189000000D+01 0.1000000000D+01
Atom O2 Shell 44 H 1 bf 176 - 186 0.000000000000 2.351529695114 -0.689485531503
0.2319000000D+01 0.1000000000D+01
Atom O3 Shell 45 S 9 bf 187 - 187 0.000000000000 -2.351529695114 -0.689485531503
0.1642000000D+06 0.4491125664D-04
0.2459000000D+05 0.3616241695D-03
0.5592000000D+04 0.1883394278D-02
0.1582000000D+04 0.7883170888D-02
0.5161000000D+03 0.2799225967D-01
0.1872000000D+03 0.8371422459D-01
0.7393000000D+02 0.2063506539D+00
0.3122000000D+02 0.3768974880D+00
0.1381000000D+02 0.4149014015D+00
Atom O3 Shell 46 S 7 bf 188 - 188 0.000000000000 -2.351529695114 -0.689485531503
0.1582000000D+04 -0.4284533954D-04
0.5161000000D+03 -0.2714396795D-03
0.1872000000D+03 -0.2950260819D-02
0.7393000000D+02 -0.1633497889D-01
0.3122000000D+02 -0.8525269497D-01
0.1381000000D+02 -0.2939748971D+00
0.6256000000D+01 -0.6542666235D+00
Atom O3 Shell 47 S 1 bf 189 - 189 0.000000000000 -2.351529695114 -0.689485531503
0.2776000000D+01 0.1000000000D+01
Atom O3 Shell 48 S 1 bf 190 - 190 0.000000000000 -2.351529695114 -0.689485531503
0.1138000000D+01 0.1000000000D+01
Atom O3 Shell 49 S 1 bf 191 - 191 0.000000000000 -2.351529695114 -0.689485531503
0.4600000000D+00 0.1000000000D+01
Atom O3 Shell 50 S 1 bf 192 - 192 0.000000000000 -2.351529695114 -0.689485531503
0.1829000000D+00 0.1000000000D+01
Atom O3 Shell 51 P 4 bf 193 - 195 0.000000000000 -2.351529695114 -0.689485531503
0.1955000000D+03 0.6274451512D-02
0.4616000000D+02 0.5049634833D-01
0.1458000000D+02 0.2389349411D+00
0.5296000000D+01 0.7889610158D+00
Atom O3 Shell 52 P 1 bf 196 - 198 0.000000000000 -2.351529695114 -0.689485531503
0.2094000000D+01 0.1000000000D+01
Atom O3 Shell 53 P 1 bf 199 - 201 0.000000000000 -2.351529695114 -0.689485531503
0.8471000000D+00 0.1000000000D+01
Atom O3 Shell 54 P 1 bf 202 - 204 0.000000000000 -2.351529695114 -0.689485531503
0.3368000000D+00 0.1000000000D+01
Atom O3 Shell 55 P 1 bf 205 - 207 0.000000000000 -2.351529695114 -0.689485531503
0.1285000000D+00 0.1000000000D+01
Atom O3 Shell 56 D 1 bf 208 - 212 0.000000000000 -2.351529695114 -0.689485531503
0.5879000000D+01 0.1000000000D+01
Atom O3 Shell 57 D 1 bf 213 - 217 0.000000000000 -2.351529695114 -0.689485531503
0.2307000000D+01 0.1000000000D+01
Atom O3 Shell 58 D 1 bf 218 - 222 0.000000000000 -2.351529695114 -0.689485531503
0.9050000000D+00 0.1000000000D+01
Atom O3 Shell 59 D 1 bf 223 - 227 0.000000000000 -2.351529695114 -0.689485531503
0.3550000000D+00 0.1000000000D+01
Atom O3 Shell 60 F 1 bf 228 - 234 0.000000000000 -2.351529695114 -0.689485531503
0.4016000000D+01 0.1000000000D+01
Atom O3 Shell 61 F 1 bf 235 - 241 0.000000000000 -2.351529695114 -0.689485531503
0.1554000000D+01 0.1000000000D+01
Atom O3 Shell 62 F 1 bf 242 - 248 0.000000000000 -2.351529695114 -0.689485531503
0.6010000000D+00 0.1000000000D+01
Atom O3 Shell 63 G 1 bf 249 - 257 0.000000000000 -2.351529695114 -0.689485531503
0.3350000000D+01 0.1000000000D+01
Atom O3 Shell 64 G 1 bf 258 - 266 0.000000000000 -2.351529695114 -0.689485531503
0.1189000000D+01 0.1000000000D+01
Atom O3 Shell 65 H 1 bf 267 - 277 0.000000000000 -2.351529695114 -0.689485531503
0.2319000000D+01 0.1000000000D+01
There are 132 symmetry adapted cartesian basis functions of A1 symmetry.
There are 62 symmetry adapted cartesian basis functions of A2 symmetry.
There are 77 symmetry adapted cartesian basis functions of B1 symmetry.
There are 111 symmetry adapted cartesian basis functions of B2 symmetry.
There are 92 symmetry adapted basis functions of A1 symmetry.
There are 48 symmetry adapted basis functions of A2 symmetry.
There are 58 symmetry adapted basis functions of B1 symmetry.
There are 79 symmetry adapted basis functions of B2 symmetry.
277 basis functions, 490 primitive gaussians, 382 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 107.5175357906 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.0
(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= 277 RedAO= T EigKep= 1.89D-04 NBF= 92 48 58 79
NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 92 48 58 79
Leave Link 302 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 9.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -547.038162815431
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B1) (A2) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1)
(A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
(B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1)
(A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2)
(A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1)
(A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (B1) (A1)
(A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1)
(B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2)
(A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A2)
(B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1)
(A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1)
(B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1)
(B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2)
(B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1)
(A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2)
(A2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B1)
(B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2)
(A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1)
(A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
(A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1)
(B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2)
(B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2)
(A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1)
(A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1)
(A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
(A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 15:53:43 2019, MaxMem= 13421772800 cpu: 14.9
(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=927798046.
IVT= 468614 IEndB= 468614 NGot= 13421772800 MDV= 13049249178
LenX= 13049249178 LenY= 13049102813
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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -547.132593337806
DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -547.132593337806 IErMin= 1 ErrMin= 5.48D-02
ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-01 BMatP= 5.99D-01
IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.417 Goal= None Shift= 0.000
GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.55D-03 MaxDP=1.17D-01 OVMax= 1.91D-01
Cycle 2 Pass 1 IDiag 1:
E= -547.213336730677 Delta-E= -0.080743392871 Rises=F Damp=F
DIIS: error= 3.19D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -547.213336730677 IErMin= 2 ErrMin= 3.19D-02
ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 5.99D-01
IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
Coeff-Com: 0.301D+00 0.699D+00
Coeff-En: 0.315D+00 0.685D+00
Coeff: 0.305D+00 0.695D+00
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=6.84D-04 MaxDP=3.81D-02 DE=-8.07D-02 OVMax= 1.15D-01
Cycle 3 Pass 1 IDiag 1:
E= -547.311341278081 Delta-E= -0.098004547404 Rises=F Damp=F
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -547.311341278081 IErMin= 3 ErrMin= 1.07D-02
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.68D-01
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
Coeff-Com: -0.360D-01 0.203D+00 0.833D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.322D-01 0.181D+00 0.851D+00
Gap= 0.502 Goal= None Shift= 0.000
RMSDP=2.46D-04 MaxDP=1.94D-02 DE=-9.80D-02 OVMax= 3.30D-02
Cycle 4 Pass 1 IDiag 1:
E= -547.321256549500 Delta-E= -0.009915271418 Rises=F Damp=F
DIIS: error= 1.38D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -547.321256549500 IErMin= 4 ErrMin= 1.38D-03
ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.50D-02
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
Coeff-Com: 0.388D-02-0.518D-01-0.874D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.383D-02-0.511D-01-0.862D-01 0.113D+01
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=6.86D-05 MaxDP=7.53D-03 DE=-9.92D-03 OVMax= 5.90D-03
Cycle 5 Pass 1 IDiag 1:
E= -547.321515766418 Delta-E= -0.000259216918 Rises=F Damp=F
DIIS: error= 3.48D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -547.321515766418 IErMin= 5 ErrMin= 3.48D-04
ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.84D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03
Coeff-Com: 0.250D-02-0.792D-02-0.617D-01-0.272D+00 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.249D-02-0.790D-02-0.615D-01-0.271D+00 0.134D+01
Gap= 0.504 Goal= None Shift= 0.000
RMSDP=3.00D-05 MaxDP=3.13D-03 DE=-2.59D-04 OVMax= 3.41D-03
Cycle 6 Pass 1 IDiag 1:
E= -547.321552965035 Delta-E= -0.000037198617 Rises=F Damp=F
DIIS: error= 9.87D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -547.321552965035 IErMin= 6 ErrMin= 9.87D-05
ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 1.11D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01
Coeff: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01
Gap= 0.504 Goal= None Shift= 0.000
RMSDP=4.45D-06 MaxDP=1.40D-04 DE=-3.72D-05 OVMax= 9.28D-04
Cycle 7 Pass 1 IDiag 1:
E= -547.321555530367 Delta-E= -0.000002565332 Rises=F Damp=F
DIIS: error= 1.99D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -547.321555530367 IErMin= 7 ErrMin= 1.99D-05
ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 7.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00
Coeff-Com: 0.127D+01
Coeff: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00
Coeff: 0.127D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=1.45D-04 DE=-2.57D-06 OVMax= 1.88D-04
Cycle 8 Pass 1 IDiag 1:
E= -547.321555651643 Delta-E= -0.000000121276 Rises=F Damp=F
DIIS: error= 3.20D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -547.321555651643 IErMin= 8 ErrMin= 3.20D-06
ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01
Coeff-Com: -0.881D-01 0.111D+01
Coeff: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01
Coeff: -0.881D-01 0.111D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=3.59D-07 MaxDP=4.50D-05 DE=-1.21D-07 OVMax= 2.61D-05
Cycle 9 Pass 1 IDiag 1:
E= -547.321555654289 Delta-E= -0.000000002645 Rises=F Damp=F
DIIS: error= 8.50D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -547.321555654289 IErMin= 9 ErrMin= 8.50D-07
ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 1.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01
Coeff-Com: -0.426D-01-0.160D+00 0.119D+01
Coeff: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01
Coeff: -0.426D-01-0.160D+00 0.119D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=1.07D-07 MaxDP=1.35D-05 DE=-2.65D-09 OVMax= 6.41D-06
Cycle 10 Pass 1 IDiag 1:
E= -547.321555654458 Delta-E= -0.000000000170 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -547.321555654458 IErMin=10 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 6.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02
Coeff-Com: 0.178D-01-0.592D-02-0.337D+00 0.133D+01
Coeff: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02
Coeff: 0.178D-01-0.592D-02-0.337D+00 0.133D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=2.24D-08 MaxDP=2.60D-06 DE=-1.70D-10 OVMax= 2.32D-06
Cycle 11 Pass 1 IDiag 1:
E= -547.321555654475 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 6.75D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -547.321555654475 IErMin=11 ErrMin= 6.75D-08
ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 4.67D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03
Coeff-Com: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01
Coeff: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03
Coeff: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01
Gap= 0.505 Goal= None Shift= 0.000
RMSDP=3.58D-09 MaxDP=1.86D-07 DE=-1.68D-11 OVMax= 7.15D-07
SCF Done: E(ROHF) = -547.321555654 A.U. after 11 cycles
NFock= 11 Conv=0.36D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.468834397127D+02 PE=-1.515633350798D+03 EE= 3.139108196405D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 15:54:02 2019, MaxMem= 13421772800 cpu: 452.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 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
DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 141278570 trying DSYEV.
DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 141278570 trying DSYEV.
Largest valence mixing into a core orbital is 5.20D-04
Largest core mixing into a valence orbital is 1.30D-04
Largest valence mixing into a core orbital is 5.20D-04
Largest core mixing into a valence orbital is 1.30D-04
Range of M.O.s used for correlation: 8 277
NBasis= 277 NAE= 16 NBE= 16 NFC= 7 NFV= 0
NROrb= 270 NOA= 9 NOB= 9 NVA= 261 NVB= 261
**** Warning!!: The largest alpha MO coefficient is 0.24363353D+02
**** Warning!!: The largest beta MO coefficient is 0.24363353D+02
Singles contribution to E2= -0.6818874472D-13
Leave Link 801 at Thu Apr 4 15:54:11 2019, MaxMem= 13421772800 cpu: 222.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 13419385663
LASXX= 21749134 LTotXX= 21749134 LenRXX= 43788727
LTotAB= 22039593 MaxLAS= 102762270 LenRXY= 0
NonZer= 65537861 LenScr= 98959360 LnRSAI= 102762270
LnScr1= 154664960 LExtra= 0 Total= 400175317
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 13419385663
LASXX= 21749134 LTotXX= 21749134 LenRXX= 42334449
LTotAB= 20585315 MaxLAS= 102762270 LenRXY= 0
NonZer= 64083583 LenScr= 96600064 LnRSAI= 102762270
LnScr1= 154664960 LExtra= 0 Total= 396361743
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.2874432289D-01 E2= -0.9367914619D-01
alpha-beta T2 = 0.1507928126D+00 E2= -0.5477697145D+00
beta-beta T2 = 0.2874432289D-01 E2= -0.9367914619D-01
ANorm= 0.1099218567D+01
E2 = -0.7351280069D+00 EUMP2 = -0.54805668366136D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.54732155565D+03 E(PMP2)= -0.54805668366D+03
Leave Link 804 at Thu Apr 4 15:55:00 2019, MaxMem= 13421772800 cpu: 1154.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 7 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=927331424.
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= 38503 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= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= -0.51631130D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.4591281D-01 conv= 1.00D-05.
RLE energy= -0.7139885675
E3= 0.26928439D-01 EROMP3= -0.54802975522D+03
E4(SDQ)= -0.12715659D-01 ROMP4(SDQ)= -0.54804247088D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.71336268 E(Corr)= -548.03491834
NORM(A)= 0.10910045D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 9.2488899D-01 conv= 1.00D-05.
RLE energy= -0.7020013956
DE(Corr)= -0.68817265 E(CORR)= -548.00972831 Delta= 2.52D-02
NORM(A)= 0.10879758D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.5927086D-01 conv= 1.00D-05.
RLE energy= -0.7138507936
DE(Corr)= -0.70200956 E(CORR)= -548.02356522 Delta=-1.38D-02
NORM(A)= 0.10927382D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.0240238D-01 conv= 1.00D-05.
RLE energy= -0.7153182115
DE(Corr)= -0.70019690 E(CORR)= -548.02175255 Delta= 1.81D-03
NORM(A)= 0.11056332D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.0154656D-01 conv= 1.00D-05.
RLE energy= -0.7158497450
DE(Corr)= -0.72097587 E(CORR)= -548.04253152 Delta=-2.08D-02
NORM(A)= 0.11024100D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.6151333D-02 conv= 1.00D-05.
RLE energy= -0.7158155684
DE(Corr)= -0.71499685 E(CORR)= -548.03655250 Delta= 5.98D-03
NORM(A)= 0.11033356D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.2889341D-03 conv= 1.00D-05.
RLE energy= -0.7158023589
DE(Corr)= -0.71580640 E(CORR)= -548.03736205 Delta=-8.10D-04
NORM(A)= 0.11034304D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.0689652D-03 conv= 1.00D-05.
RLE energy= -0.7158123029
DE(Corr)= -0.71581096 E(CORR)= -548.03736661 Delta=-4.56D-06
NORM(A)= 0.11034388D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.8331023D-04 conv= 1.00D-05.
RLE energy= -0.7158086396
DE(Corr)= -0.71580216 E(CORR)= -548.03735781 Delta= 8.80D-06
NORM(A)= 0.11034406D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.4923065D-04 conv= 1.00D-05.
RLE energy= -0.7158070473
DE(Corr)= -0.71580802 E(CORR)= -548.03736368 Delta=-5.87D-06
NORM(A)= 0.11034392D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.2695404D-04 conv= 1.00D-05.
RLE energy= -0.7158074866
DE(Corr)= -0.71580692 E(CORR)= -548.03736258 Delta= 1.10D-06
NORM(A)= 0.11034397D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.6008504D-05 conv= 1.00D-05.
RLE energy= -0.7158079569
DE(Corr)= -0.71580793 E(CORR)= -548.03736359 Delta=-1.01D-06
NORM(A)= 0.11034401D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.8390926D-05 conv= 1.00D-05.
RLE energy= -0.7158078903
DE(Corr)= -0.71580784 E(CORR)= -548.03736350 Delta= 8.72D-08
NORM(A)= 0.11034404D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 9.6969904D-06 conv= 1.00D-05.
RLE energy= -0.7158080816
DE(Corr)= -0.71580805 E(CORR)= -548.03736370 Delta=-2.05D-07
NORM(A)= 0.11034406D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.1275430D-06 conv= 1.00D-05.
RLE energy= -0.7158080639
DE(Corr)= -0.71580803 E(CORR)= -548.03736369 Delta= 1.37D-08
NORM(A)= 0.11034407D+01
CI/CC converged in 15 iterations to DelEn= 1.37D-08 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05
Largest amplitude= 8.18D-02
Time for triples= 143224.33 seconds.
T4(CCSD)= -0.42362988D-01
T5(CCSD)= 0.27225455D-02
CCSD(T)= -0.54807700413D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 17:48:34 2019, MaxMem= 13421772800 cpu: 157780.5
(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 (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
(B2) (A1) (B1) (B2) (A2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2)
(B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2)
(B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2)
(A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2)
(B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1)
(A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2)
(A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2)
(B1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1)
(B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1)
(B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1)
(A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (B1)
(A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1)
(A1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2)
(A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2)
(A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2)
(B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1)
(B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (A1)
(B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1)
(A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
(A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1)
(B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2)
(B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2)
(A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B1)
(A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1)
(A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
(A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615
Alpha occ. eigenvalues -- -6.83482 -6.83372 -1.49712 -1.39646 -0.87109
Alpha occ. eigenvalues -- -0.69879 -0.69109 -0.66101 -0.54419 -0.52162
Alpha occ. eigenvalues -- -0.49804
Alpha virt. eigenvalues -- 0.00646 0.14334 0.15292 0.18469 0.21172
Alpha virt. eigenvalues -- 0.28915 0.30122 0.34254 0.36421 0.38771
Alpha virt. eigenvalues -- 0.40585 0.41799 0.46576 0.48447 0.50661
Alpha virt. eigenvalues -- 0.52289 0.69864 0.70130 0.76473 0.80225
Alpha virt. eigenvalues -- 0.82672 0.85300 0.95262 0.97581 0.98037
Alpha virt. eigenvalues -- 1.00054 1.05606 1.06057 1.06850 1.11821
Alpha virt. eigenvalues -- 1.13837 1.15843 1.16510 1.16757 1.17110
Alpha virt. eigenvalues -- 1.30268 1.34001 1.39201 1.41002 1.42112
Alpha virt. eigenvalues -- 1.42451 1.43554 1.50383 1.52491 1.64829
Alpha virt. eigenvalues -- 1.87714 1.87769 1.90165 1.96594 2.00514
Alpha virt. eigenvalues -- 2.06677 2.08194 2.11194 2.15460 2.19810
Alpha virt. eigenvalues -- 2.20082 2.25613 2.26998 2.29259 2.31486
Alpha virt. eigenvalues -- 2.37450 2.38884 2.46271 2.49906 2.50652
Alpha virt. eigenvalues -- 2.51329 2.54943 2.59528 2.59901 2.70721
Alpha virt. eigenvalues -- 2.70772 2.73225 2.98647 3.03589 3.06968
Alpha virt. eigenvalues -- 3.08575 3.09842 3.14807 3.14812 3.16362
Alpha virt. eigenvalues -- 3.16726 3.24084 3.25724 3.31751 3.32832
Alpha virt. eigenvalues -- 3.37941 3.39611 3.49837 3.50364 3.50829
Alpha virt. eigenvalues -- 3.56106 3.59075 3.62256 3.79495 4.02035
Alpha virt. eigenvalues -- 4.25891 4.55932 4.56329 4.61354 4.66685
Alpha virt. eigenvalues -- 4.87695 4.88265 4.89872 4.90364 4.96134
Alpha virt. eigenvalues -- 4.97482 4.98308 4.98538 4.98826 5.00329
Alpha virt. eigenvalues -- 5.04069 5.04856 5.09152 5.10828 5.20108
Alpha virt. eigenvalues -- 5.25185 5.49428 5.52682 5.58975 5.70831
Alpha virt. eigenvalues -- 5.71605 5.73651 5.79312 5.82829 5.85175
Alpha virt. eigenvalues -- 5.85732 5.85904 5.88700 5.94242 5.95637
Alpha virt. eigenvalues -- 5.98502 6.03787 6.04534 6.07195 6.16966
Alpha virt. eigenvalues -- 6.17899 6.20699 6.36214 6.56983 6.57147
Alpha virt. eigenvalues -- 6.59274 6.75487 7.04046 7.05419 7.12367
Alpha virt. eigenvalues -- 7.13749 7.16282 7.18126 7.23453 7.36690
Alpha virt. eigenvalues -- 7.37101 7.54805 7.55612 7.56531 7.58254
Alpha virt. eigenvalues -- 7.59491 7.62399 7.64471 7.65359 7.75533
Alpha virt. eigenvalues -- 7.79383 7.89899 8.11492 8.13561 8.18061
Alpha virt. eigenvalues -- 8.35943 8.46106 8.51055 8.52963 8.62170
Alpha virt. eigenvalues -- 8.62392 8.82111 9.25426 9.26715 9.39349
Alpha virt. eigenvalues -- 9.54596 9.63354 9.84201 9.99419 10.20027
Alpha virt. eigenvalues -- 10.21795 10.90206 10.93041 12.01264 12.01492
Alpha virt. eigenvalues -- 14.20692 14.20765 14.22243 14.22249 14.22327
Alpha virt. eigenvalues -- 14.22335 14.22813 14.23074 14.30811 14.31392
Alpha virt. eigenvalues -- 14.31423 14.39757 14.53651 14.62805 14.66386
Alpha virt. eigenvalues -- 14.66769 14.76120 14.78368 14.79173 14.83475
Alpha virt. eigenvalues -- 14.94829 14.99002 15.98864 16.01076 16.11168
Alpha virt. eigenvalues -- 16.14705 17.28070 17.43894 18.46350 18.46433
Alpha virt. eigenvalues -- 18.47652 18.47653 18.57446 18.61354 18.61672
Alpha virt. eigenvalues -- 18.62401 18.88821 18.93693 18.97985 18.98442
Alpha virt. eigenvalues -- 19.00609 19.01976 19.03301 19.05311 19.20639
Alpha virt. eigenvalues -- 19.20754 19.26488 19.27005 19.27232 19.28057
Alpha virt. eigenvalues -- 19.33246 19.33952 19.36233 19.48352 19.61025
Alpha virt. eigenvalues -- 19.61861 19.64008 19.88565 20.07573 20.32550
Alpha virt. eigenvalues -- 22.01414 22.01626 22.04505 22.11769 22.59914
Alpha virt. eigenvalues -- 22.74772 22.80263 22.99396 23.25137 23.35830
Alpha virt. eigenvalues -- 25.20627 26.66898 28.61153 62.27567 62.36342
Alpha virt. eigenvalues -- 68.91864
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B1)--O
Eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615
1 1 S 1S 0.99955 0.00000 0.00002 0.27638 0.00000
2 2S -0.00084 0.00000 0.00001 -0.34211 0.00000
3 3S -0.00201 0.00000 0.00015 0.57147 0.00000
4 4S -0.00051 0.00000 0.00018 -0.15623 0.00000
5 5S 0.00038 0.00000 0.00023 -0.00893 0.00000
6 6S -0.00056 0.00000 -0.00155 0.00322 0.00000
7 7S -0.00012 0.00000 -0.00016 0.00088 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.35036
9 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000
10 8PZ -0.00022 0.00000 0.00001 0.00123 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.64620
12 9PY 0.00000 0.00008 0.00000 0.00000 0.00000
13 9PZ -0.00018 0.00000 -0.00006 -0.00413 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.07892
15 10PY 0.00000 0.00026 0.00000 0.00000 0.00000
16 10PZ -0.00015 0.00000 -0.00015 0.00167 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00069
18 11PY 0.00000 -0.00074 0.00000 0.00000 0.00000
19 11PZ 0.00016 0.00000 0.00034 -0.00109 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00065
21 12PY 0.00000 -0.00079 0.00000 0.00000 0.00000
22 12PZ 0.00021 0.00000 0.00041 -0.00134 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00033
24 13PY 0.00000 0.00002 0.00000 0.00000 0.00000
25 13PZ 0.00001 0.00000 -0.00003 -0.00015 0.00000
26 14D 0 -0.00002 0.00000 0.00008 0.00007 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
28 14D-1 0.00000 0.00032 0.00000 0.00000 0.00000
29 14D+2 0.00009 0.00000 0.00026 -0.00059 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 -0.00003 0.00000 0.00006 0.00004 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00034
33 15D-1 0.00000 0.00047 0.00000 0.00000 0.00000
34 15D+2 0.00007 0.00000 0.00036 -0.00026 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00001
38 16D-1 0.00000 -0.00008 0.00000 0.00000 0.00000
39 16D+2 -0.00002 0.00000 -0.00006 0.00002 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00054 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00118
43 17D-1 0.00000 0.00001 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 -0.00048 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 -0.00002 0.00000 -0.00007 0.00018 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00016
48 18F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
49 18F+2 -0.00005 0.00000 -0.00010 0.00033 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.00026
52 18F-3 0.00000 0.00005 0.00000 0.00000 0.00000
53 19F 0 -0.00003 0.00000 -0.00008 -0.00010 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00039
55 19F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
56 19F+2 -0.00006 0.00000 -0.00013 0.00004 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
59 19F-3 0.00000 0.00009 0.00000 0.00000 0.00000
60 20F 0 0.00000 0.00000 -0.00001 0.00004 0.00000
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00048
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 20F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.00035
66 20F-3 0.00000 0.00003 0.00000 0.00000 0.00000
67 21G 0 0.00002 0.00000 0.00002 -0.00011 0.00000
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 21G-1 0.00000 0.00001 0.00000 0.00000 0.00000
70 21G+2 0.00003 0.00000 0.00002 -0.00015 0.00000
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00007
73 21G-3 0.00000 -0.00003 0.00000 0.00000 0.00000
74 21G+4 -0.00001 0.00000 -0.00002 0.00002 0.00000
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
76 22G 0 0.00000 0.00000 0.00001 0.00002 0.00000
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00003
78 22G-1 0.00000 -0.00002 0.00000 0.00000 0.00000
79 22G+2 0.00001 0.00000 0.00001 0.00002 0.00000
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00003
82 22G-3 0.00000 -0.00003 0.00000 0.00000 0.00000
83 22G+4 0.00000 0.00000 -0.00001 -0.00004 0.00000
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
85 23H 0 0.00000 0.00000 0.00000 0.00003 0.00000
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
87 23H-1 0.00000 0.00001 0.00000 0.00000 0.00000
88 23H+2 0.00000 0.00000 0.00000 0.00004 0.00000
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00002
91 23H-3 0.00000 0.00001 0.00000 0.00000 0.00000
92 23H+4 0.00001 0.00000 0.00000 0.00001 0.00000
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00001
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
96 2 O 1S 0.00000 0.40396 0.40396 0.00015 0.00000
97 2S 0.00000 -0.30143 -0.30143 -0.00022 0.00000
98 3S 0.00001 0.04512 0.04511 -0.00004 0.00000
99 4S -0.00005 0.00047 0.00050 0.00019 0.00000
100 5S 0.00017 0.00168 0.00167 -0.00149 0.00000
101 6S 0.00017 0.00058 0.00044 -0.00147 0.00000
102 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
103 7PY 0.00000 -0.00089 -0.00088 0.00011 0.00000
104 7PZ 0.00000 0.00044 0.00044 -0.00006 0.00000
105 8PX 0.00000 0.00000 0.00000 0.00000 -0.00006
106 8PY 0.00001 0.00016 0.00016 0.00006 0.00000
107 8PZ 0.00000 -0.00007 -0.00007 -0.00006 0.00000
108 9PX 0.00000 0.00000 0.00000 0.00000 -0.00019
109 9PY -0.00004 -0.00030 -0.00029 0.00055 0.00000
110 9PZ 0.00002 0.00015 0.00015 -0.00030 0.00000
111 10PX 0.00000 0.00000 0.00000 0.00000 -0.00051
112 10PY -0.00013 -0.00059 -0.00046 0.00121 0.00000
113 10PZ 0.00002 0.00027 0.00032 -0.00044 0.00000
114 11PX 0.00000 0.00000 0.00000 0.00000 -0.00012
115 11PY -0.00002 -0.00007 -0.00003 0.00017 0.00000
116 11PZ 0.00000 0.00002 0.00004 -0.00004 0.00000
117 12D 0 0.00000 -0.00006 -0.00006 0.00001 0.00000
118 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
119 12D-1 0.00000 -0.00006 -0.00006 0.00001 0.00000
120 12D+2 0.00000 -0.00001 0.00000 0.00001 0.00000
121 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001
122 13D 0 0.00000 0.00010 0.00010 -0.00002 0.00000
123 13D+1 0.00000 0.00000 0.00000 0.00000 0.00001
124 13D-1 0.00000 0.00006 0.00006 0.00001 0.00000
125 13D+2 0.00001 -0.00003 -0.00003 -0.00001 0.00000
126 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
127 14D 0 -0.00001 -0.00003 -0.00002 0.00011 0.00000
128 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
129 14D-1 -0.00001 -0.00014 -0.00013 0.00028 0.00000
130 14D+2 -0.00002 -0.00015 -0.00012 0.00029 0.00000
131 14D-2 0.00000 0.00000 0.00000 0.00000 0.00020
132 15D 0 -0.00003 -0.00005 0.00000 0.00019 0.00000
133 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00019
134 15D-1 0.00000 -0.00014 -0.00016 0.00017 0.00000
135 15D+2 -0.00003 -0.00017 -0.00011 0.00028 0.00000
136 15D-2 0.00000 0.00000 0.00000 0.00000 0.00034
137 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
138 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
139 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
140 16F+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
141 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
142 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
143 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000
144 17F 0 0.00000 -0.00002 -0.00001 0.00005 0.00000
145 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
146 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000
147 17F+2 0.00000 -0.00003 -0.00002 0.00009 0.00000
148 17F-2 0.00000 0.00000 0.00000 0.00000 0.00003
149 17F+3 0.00000 0.00000 0.00000 0.00000 0.00004
150 17F-3 0.00000 0.00002 0.00002 -0.00006 0.00000
151 18F 0 0.00000 -0.00005 -0.00005 0.00008 0.00000
152 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
153 18F-1 0.00002 0.00000 -0.00002 -0.00007 0.00000
154 18F+2 0.00000 -0.00008 -0.00007 0.00008 0.00000
155 18F-2 0.00000 0.00000 0.00000 0.00000 0.00020
156 18F+3 0.00000 0.00000 0.00000 0.00000 0.00019
157 18F-3 0.00001 0.00006 0.00004 -0.00009 0.00000
158 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
159 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
160 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
161 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
163 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00001
164 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
165 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
166 19G-4 0.00000 0.00000 0.00000 0.00000 0.00001
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268 21H+1 0.00000 0.00000 -0.00003 0.00000 0.00003
269 21H-1 0.00015 0.00001 0.00000 -0.00004 0.00000
270 21H+2 -0.00002 -0.00013 0.00000 0.00015 0.00000
271 21H-2 0.00000 0.00000 -0.00003 0.00000 0.00003
272 21H+3 0.00000 0.00000 -0.00008 0.00000 0.00008
273 21H-3 0.00015 -0.00005 0.00000 -0.00001 0.00000
274 21H+4 -0.00018 -0.00006 0.00000 0.00014 0.00000
275 21H-4 0.00000 0.00000 -0.00015 0.00000 0.00014
276 21H+5 0.00000 0.00000 0.00010 0.00000 -0.00009
277 21H-5 -0.00010 -0.00007 0.00000 0.00011 0.00000
16 17 18 19 20
(A1)--O (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- -0.49804 0.00646 0.14334 0.15292 0.18469
1 1 S 1S 0.02362 0.00000 0.00796 0.00000 -0.02618
2 2S -0.03255 0.00000 -0.01022 0.00000 0.03689
3 3S 0.11529 0.00000 0.03950 0.00000 -0.12376
4 4S -0.03940 0.00000 0.00373 0.00000 0.15844
5 5S 0.12400 0.00000 -0.61238 0.00000 -1.38720
6 6S 0.28106 0.00000 2.32693 0.00000 2.53103
7 7S 0.37216 0.00000 4.70810 0.00000 5.38045
8 8PX 0.00000 -0.06407 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.02202 0.00000
10 8PZ -0.04687 0.00000 0.02340 0.00000 0.02189
11 9PX 0.00000 0.13752 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 -0.03744 0.00000
13 9PZ 0.10052 0.00000 -0.04180 0.00000 -0.04336
14 10PX 0.00000 0.08034 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.04171 0.00000
16 10PZ 0.06232 0.00000 0.02513 0.00000 -0.00115
17 11PX 0.00000 0.29833 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 -0.32011 0.00000
19 11PZ 0.21246 0.00000 -0.31286 0.00000 -0.01429
20 12PX 0.00000 0.38631 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 -2.93055 0.00000
22 12PZ 0.15380 0.00000 -1.81212 0.00000 -3.40678
23 13PX 0.00000 0.55140 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 -2.17087 0.00000
25 13PZ 0.04270 0.00000 -1.54109 0.00000 0.80300
26 14D 0 0.05165 0.00000 -0.25339 0.00000 -0.20149
27 14D+1 0.00000 0.07946 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 1.35199 0.00000
29 14D+2 0.03784 0.00000 -0.88536 0.00000 -1.48964
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.06828 0.00000 -0.08609 0.00000 0.04304
32 15D+1 0.00000 0.05781 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.17440 0.00000
34 15D+2 0.09349 0.00000 -0.17544 0.00000 -0.35111
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.02076 0.00000 -0.01204 0.00000 -0.00816
37 16D+1 0.00000 0.02101 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 -0.04988 0.00000
39 16D+2 0.03333 0.00000 0.05859 0.00000 0.05648
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.01112 0.00000 -0.00778 0.00000 0.00528
42 17D+1 0.00000 0.00977 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 -0.00992 0.00000
44 17D+2 0.01663 0.00000 0.01132 0.00000 -0.01577
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00357 0.00000 0.18255 0.00000 0.31966
47 18F+1 0.00000 0.00020 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 -0.20917 0.00000
49 18F+2 0.00959 0.00000 0.31257 0.00000 0.53157
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.01011 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.21247 0.00000
53 19F 0 -0.01165 0.00000 0.03644 0.00000 0.11087
54 19F+1 0.00000 -0.00531 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 -0.03565 0.00000
56 19F+2 -0.00795 0.00000 0.04515 0.00000 0.22768
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.02214 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.01260 0.00000
60 20F 0 -0.00447 0.00000 0.00511 0.00000 -0.00855
61 20F+1 0.00000 -0.00076 0.00000 0.00000 0.00000
62 20F-1 0.00000 0.00000 0.00000 -0.00253 0.00000
63 20F+2 -0.00421 0.00000 0.00810 0.00000 -0.02224
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00426 0.00000 0.00000 0.00000
66 20F-3 0.00000 0.00000 0.00000 0.00646 0.00000
67 21G 0 -0.00403 0.00000 -0.00564 0.00000 -0.10150
68 21G+1 0.00000 -0.00315 0.00000 0.00000 0.00000
69 21G-1 0.00000 0.00000 0.00000 0.00995 0.00000
70 21G+2 -0.00537 0.00000 -0.00835 0.00000 -0.12157
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 -0.00746 0.00000 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.00000 -0.04405 0.00000
74 21G+4 -0.00402 0.00000 0.02467 0.00000 0.05276
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
76 22G 0 -0.00056 0.00000 -0.00172 0.00000 0.00050
77 22G+1 0.00000 -0.00049 0.00000 0.00000 0.00000
78 22G-1 0.00000 0.00000 0.00000 -0.00404 0.00000
79 22G+2 -0.00136 0.00000 -0.00121 0.00000 -0.00065
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 -0.00230 0.00000 0.00000 0.00000
82 22G-3 0.00000 0.00000 0.00000 -0.00134 0.00000
83 22G+4 -0.00214 0.00000 0.00213 0.00000 0.00310
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
85 23H 0 0.00150 0.00000 -0.00212 0.00000 0.00631
86 23H+1 0.00000 0.00046 0.00000 0.00000 0.00000
87 23H-1 0.00000 0.00000 0.00000 0.00178 0.00000
88 23H+2 0.00203 0.00000 -0.00240 0.00000 0.00305
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00119 0.00000 0.00000 0.00000
91 23H-3 0.00000 0.00000 0.00000 0.00444 0.00000
92 23H+4 0.00156 0.00000 -0.00084 0.00000 -0.01691
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 -0.00108 0.00000 0.00000 0.00000
95 23H-5 0.00000 0.00000 0.00000 0.00002 0.00000
96 2 O 1S 0.00199 0.00000 0.02354 -0.01979 0.00126
97 2S -0.00332 0.00000 -0.04574 0.03937 -0.01181
98 3S 0.00007 0.00000 -0.01709 0.01831 -0.04158
99 4S -0.00423 0.00000 -0.00136 -0.01838 0.21540
100 5S 0.00333 0.00000 -0.17630 0.23447 -0.80158
101 6S -0.06843 0.00000 -3.62171 3.61916 -3.54484
102 7PX 0.00000 -0.06304 0.00000 0.00000 0.00000
103 7PY 0.01539 0.00000 0.02302 0.00824 -0.01560
104 7PZ -0.07788 0.00000 0.01205 0.02572 0.00775
105 8PX 0.00000 -0.10651 0.00000 0.00000 0.00000
106 8PY 0.02736 0.00000 0.04915 0.00125 -0.04166
107 8PZ -0.13516 0.00000 0.01125 0.04862 0.01917
108 9PX 0.00000 -0.16980 0.00000 0.00000 0.00000
109 9PY 0.03454 0.00000 -0.01096 0.10170 -0.01130
110 9PZ -0.19570 0.00000 0.08556 0.03792 0.00338
111 10PX 0.00000 -0.14118 0.00000 0.00000 0.00000
112 10PY 0.05733 0.00000 0.98320 -0.99269 1.18995
113 10PZ -0.19541 0.00000 -0.57577 0.49127 -0.53979
114 11PX 0.00000 -0.30285 0.00000 0.00000 0.00000
115 11PY 0.02274 0.00000 0.91940 -0.53633 0.71015
116 11PZ -0.10689 0.00000 -0.17954 0.51139 -0.59376
117 12D 0 -0.00005 0.00000 -0.00025 -0.00028 0.00114
118 12D+1 0.00000 0.00034 0.00000 0.00000 0.00000
119 12D-1 0.00056 0.00000 0.00176 -0.00105 0.00075
120 12D+2 0.00029 0.00000 0.00094 -0.00160 0.00151
121 12D-2 0.00000 -0.00045 0.00000 0.00000 0.00000
122 13D 0 -0.00108 0.00000 -0.00090 0.00021 -0.00645
123 13D+1 0.00000 0.00009 0.00000 0.00000 0.00000
124 13D-1 0.00254 0.00000 -0.00775 0.00531 -0.00354
125 13D+2 0.00072 0.00000 -0.00326 0.00687 -0.00903
126 13D-2 0.00000 0.00082 0.00000 0.00000 0.00000
127 14D 0 -0.00110 0.00000 -0.00418 -0.00435 0.02602
128 14D+1 0.00000 0.00523 0.00000 0.00000 0.00000
129 14D-1 0.00743 0.00000 0.02768 -0.01949 0.04383
130 14D+2 0.00345 0.00000 0.01432 -0.02586 0.05522
131 14D-2 0.00000 -0.00690 0.00000 0.00000 0.00000
132 15D 0 -0.00051 0.00000 0.04045 -0.09079 0.11659
133 15D+1 0.00000 -0.00147 0.00000 0.00000 0.00000
134 15D-1 0.01418 0.00000 0.25518 -0.18187 0.23090
135 15D+2 0.00990 0.00000 0.23955 -0.21543 0.25072
136 15D-2 0.00000 0.00508 0.00000 0.00000 0.00000
137 16F 0 0.00016 0.00000 0.00031 0.00041 -0.00018
138 16F+1 0.00000 0.00005 0.00000 0.00000 0.00000
139 16F-1 0.00008 0.00000 -0.00014 0.00036 -0.00089
140 16F+2 0.00000 0.00000 0.00006 0.00018 -0.00159
141 16F-2 0.00000 0.00005 0.00000 0.00000 0.00000
142 16F+3 0.00000 -0.00006 0.00000 0.00000 0.00000
143 16F-3 -0.00001 0.00000 -0.00020 -0.00034 0.00106
144 17F 0 0.00066 0.00000 -0.00229 -0.00173 0.00124
145 17F+1 0.00000 0.00053 0.00000 0.00000 0.00000
146 17F-1 0.00093 0.00000 0.00053 -0.00180 0.00525
147 17F+2 0.00108 0.00000 -0.00094 -0.00005 0.00820
148 17F-2 0.00000 -0.00040 0.00000 0.00000 0.00000
149 17F+3 0.00000 -0.00016 0.00000 0.00000 0.00000
150 17F-3 -0.00043 0.00000 0.00129 0.00083 -0.00506
151 18F 0 0.00301 0.00000 0.03076 -0.01831 0.03194
152 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
153 18F-1 -0.00013 0.00000 0.01198 0.00847 -0.03151
154 18F+2 0.00302 0.00000 0.04806 -0.03672 0.02165
155 18F-2 0.00000 -0.00110 0.00000 0.00000 0.00000
156 18F+3 0.00000 -0.00144 0.00000 0.00000 0.00000
157 18F-3 -0.00257 0.00000 -0.03590 0.03141 -0.02642
158 19G 0 0.00002 0.00000 -0.00043 0.00016 0.00025
159 19G+1 0.00000 0.00003 0.00000 0.00000 0.00000
160 19G-1 0.00007 0.00000 0.00039 -0.00059 0.00029
161 19G+2 0.00002 0.00000 -0.00045 0.00017 0.00011
162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
163 19G+3 0.00000 0.00003 0.00000 0.00000 0.00000
164 19G-3 0.00006 0.00000 0.00085 -0.00087 0.00013
165 19G+4 0.00005 0.00000 0.00058 -0.00059 0.00000
166 19G-4 0.00000 -0.00001 0.00000 0.00000 0.00000
167 20G 0 0.00042 0.00000 0.00324 -0.00146 -0.00055
168 20G+1 0.00000 -0.00021 0.00000 0.00000 0.00000
169 20G-1 -0.00070 0.00000 -0.00272 0.00462 -0.00352
170 20G+2 0.00057 0.00000 0.00367 -0.00139 0.00007
171 20G-2 0.00000 -0.00010 0.00000 0.00000 0.00000
172 20G+3 0.00000 -0.00026 0.00000 0.00000 0.00000
173 20G-3 -0.00118 0.00000 -0.00643 0.00649 -0.00330
174 20G+4 -0.00067 0.00000 -0.00423 0.00449 -0.00188
175 20G-4 0.00000 0.00002 0.00000 0.00000 0.00000
176 21H 0 0.00000 0.00000 0.00004 0.00012 0.00002
177 21H+1 0.00000 -0.00001 0.00000 0.00000 0.00000
178 21H-1 -0.00013 0.00000 -0.00029 0.00044 0.00035
179 21H+2 -0.00001 0.00000 -0.00002 0.00033 0.00018
180 21H-2 0.00000 0.00001 0.00000 0.00000 0.00000
181 21H+3 0.00000 -0.00001 0.00000 0.00000 0.00000
182 21H-3 -0.00017 0.00000 -0.00035 0.00019 -0.00006
183 21H+4 -0.00018 0.00000 -0.00045 0.00043 -0.00013
184 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
185 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
186 21H-5 0.00007 0.00000 0.00026 -0.00026 0.00012
187 3 O 1S 0.00199 0.00000 0.02354 0.01979 0.00126
188 2S -0.00332 0.00000 -0.04574 -0.03937 -0.01181
189 3S 0.00007 0.00000 -0.01709 -0.01831 -0.04158
190 4S -0.00423 0.00000 -0.00136 0.01838 0.21540
191 5S 0.00333 0.00000 -0.17630 -0.23447 -0.80158
192 6S -0.06843 0.00000 -3.62171 -3.61916 -3.54484
193 7PX 0.00000 -0.06304 0.00000 0.00000 0.00000
194 7PY -0.01539 0.00000 -0.02302 0.00824 0.01560
195 7PZ -0.07788 0.00000 0.01205 -0.02572 0.00775
196 8PX 0.00000 -0.10651 0.00000 0.00000 0.00000
197 8PY -0.02736 0.00000 -0.04915 0.00125 0.04166
198 8PZ -0.13516 0.00000 0.01125 -0.04862 0.01917
199 9PX 0.00000 -0.16980 0.00000 0.00000 0.00000
200 9PY -0.03454 0.00000 0.01096 0.10170 0.01130
201 9PZ -0.19570 0.00000 0.08556 -0.03792 0.00338
202 10PX 0.00000 -0.14118 0.00000 0.00000 0.00000
203 10PY -0.05733 0.00000 -0.98320 -0.99269 -1.18995
204 10PZ -0.19541 0.00000 -0.57577 -0.49127 -0.53979
205 11PX 0.00000 -0.30285 0.00000 0.00000 0.00000
206 11PY -0.02274 0.00000 -0.91940 -0.53633 -0.71015
207 11PZ -0.10689 0.00000 -0.17954 -0.51139 -0.59376
208 12D 0 -0.00005 0.00000 -0.00025 0.00028 0.00114
209 12D+1 0.00000 0.00034 0.00000 0.00000 0.00000
210 12D-1 -0.00056 0.00000 -0.00176 -0.00105 -0.00075
211 12D+2 0.00029 0.00000 0.00094 0.00160 0.00151
212 12D-2 0.00000 0.00045 0.00000 0.00000 0.00000
213 13D 0 -0.00108 0.00000 -0.00090 -0.00021 -0.00645
214 13D+1 0.00000 0.00009 0.00000 0.00000 0.00000
215 13D-1 -0.00254 0.00000 0.00775 0.00531 0.00354
216 13D+2 0.00072 0.00000 -0.00326 -0.00687 -0.00903
217 13D-2 0.00000 -0.00082 0.00000 0.00000 0.00000
218 14D 0 -0.00110 0.00000 -0.00418 0.00435 0.02602
219 14D+1 0.00000 0.00523 0.00000 0.00000 0.00000
220 14D-1 -0.00743 0.00000 -0.02768 -0.01949 -0.04383
221 14D+2 0.00345 0.00000 0.01432 0.02586 0.05522
222 14D-2 0.00000 0.00690 0.00000 0.00000 0.00000
223 15D 0 -0.00051 0.00000 0.04045 0.09079 0.11659
224 15D+1 0.00000 -0.00147 0.00000 0.00000 0.00000
225 15D-1 -0.01418 0.00000 -0.25518 -0.18187 -0.23090
226 15D+2 0.00990 0.00000 0.23955 0.21543 0.25072
227 15D-2 0.00000 -0.00508 0.00000 0.00000 0.00000
228 16F 0 0.00016 0.00000 0.00031 -0.00041 -0.00018
229 16F+1 0.00000 0.00005 0.00000 0.00000 0.00000
230 16F-1 -0.00008 0.00000 0.00014 0.00036 0.00089
231 16F+2 0.00000 0.00000 0.00006 -0.00018 -0.00159
232 16F-2 0.00000 -0.00005 0.00000 0.00000 0.00000
233 16F+3 0.00000 -0.00006 0.00000 0.00000 0.00000
234 16F-3 0.00001 0.00000 0.00020 -0.00034 -0.00106
235 17F 0 0.00066 0.00000 -0.00229 0.00173 0.00124
236 17F+1 0.00000 0.00053 0.00000 0.00000 0.00000
237 17F-1 -0.00093 0.00000 -0.00053 -0.00180 -0.00525
238 17F+2 0.00108 0.00000 -0.00094 0.00005 0.00820
239 17F-2 0.00000 0.00040 0.00000 0.00000 0.00000
240 17F+3 0.00000 -0.00016 0.00000 0.00000 0.00000
241 17F-3 0.00043 0.00000 -0.00129 0.00083 0.00506
242 18F 0 0.00301 0.00000 0.03076 0.01831 0.03194
243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
244 18F-1 0.00013 0.00000 -0.01198 0.00847 0.03151
245 18F+2 0.00302 0.00000 0.04806 0.03672 0.02165
246 18F-2 0.00000 0.00110 0.00000 0.00000 0.00000
247 18F+3 0.00000 -0.00144 0.00000 0.00000 0.00000
248 18F-3 0.00257 0.00000 0.03590 0.03141 0.02642
249 19G 0 0.00002 0.00000 -0.00043 -0.00016 0.00025
250 19G+1 0.00000 0.00003 0.00000 0.00000 0.00000
251 19G-1 -0.00007 0.00000 -0.00039 -0.00059 -0.00029
252 19G+2 0.00002 0.00000 -0.00045 -0.00017 0.00011
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
254 19G+3 0.00000 0.00003 0.00000 0.00000 0.00000
255 19G-3 -0.00006 0.00000 -0.00085 -0.00087 -0.00013
256 19G+4 0.00005 0.00000 0.00058 0.00059 0.00000
257 19G-4 0.00000 0.00001 0.00000 0.00000 0.00000
258 20G 0 0.00042 0.00000 0.00324 0.00146 -0.00055
259 20G+1 0.00000 -0.00021 0.00000 0.00000 0.00000
260 20G-1 0.00070 0.00000 0.00272 0.00462 0.00352
261 20G+2 0.00057 0.00000 0.00367 0.00139 0.00007
262 20G-2 0.00000 0.00010 0.00000 0.00000 0.00000
263 20G+3 0.00000 -0.00026 0.00000 0.00000 0.00000
264 20G-3 0.00118 0.00000 0.00643 0.00649 0.00330
265 20G+4 -0.00067 0.00000 -0.00423 -0.00449 -0.00188
266 20G-4 0.00000 -0.00002 0.00000 0.00000 0.00000
267 21H 0 0.00000 0.00000 0.00004 -0.00012 0.00002
268 21H+1 0.00000 -0.00001 0.00000 0.00000 0.00000
269 21H-1 0.00013 0.00000 0.00029 0.00044 -0.00035
270 21H+2 -0.00001 0.00000 -0.00002 -0.00033 0.00018
271 21H-2 0.00000 -0.00001 0.00000 0.00000 0.00000
272 21H+3 0.00000 -0.00001 0.00000 0.00000 0.00000
273 21H-3 0.00017 0.00000 0.00035 0.00019 0.00006
274 21H+4 -0.00018 0.00000 -0.00045 -0.00043 -0.00013
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
276 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
277 21H-5 -0.00007 0.00000 -0.00026 -0.00026 -0.00012
21 22 23 24 25
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.21172 0.28915 0.30122 0.34254 0.36421
1 1 S 1S 0.00000 -0.01062 0.00000 0.02304 0.00000
2 2S 0.00000 0.01883 0.00000 -0.03388 0.00000
3 3S 0.00000 -0.04377 0.00000 0.10543 0.00000
4 4S 0.00000 0.09200 0.00000 -0.11282 0.00000
5 5S 0.00000 -1.10735 0.00000 -0.29423 0.00000
6 6S 0.00000 3.58773 0.00000 4.23761 0.00000
7 7S 0.00000 3.90955 0.00000 0.03841 0.00000
8 8PX 0.04439 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.02031 0.00000 -0.04886
10 8PZ 0.00000 -0.03489 0.00000 0.01809 0.00000
11 9PX -0.11153 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 -0.06524 0.00000 0.10174
13 9PZ 0.00000 0.09578 0.00000 -0.02481 0.00000
14 10PX -0.11680 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 -0.17721 0.00000 0.01104
16 10PZ 0.00000 0.15899 0.00000 0.07637 0.00000
17 11PX 0.01392 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.33043 0.00000 0.60664
19 11PZ 0.00000 -0.24378 0.00000 -0.55439 0.00000
20 12PX -1.56287 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 5.75736 0.00000 1.86097
22 12PZ 0.00000 -1.05145 0.00000 -1.67873 0.00000
23 13PX 1.68862 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.84399 0.00000 -1.19924
25 13PZ 0.00000 -0.96562 0.00000 0.03374 0.00000
26 14D 0 0.00000 -0.29180 0.00000 0.88066 0.00000
27 14D+1 0.17959 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 -2.59154 0.00000 1.15825
29 14D+2 0.00000 -1.67805 0.00000 0.44710 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 -0.15294 0.00000 0.04470 0.00000
32 15D+1 0.12079 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 -0.68293 0.00000 -0.11951
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240 17F+3 -0.00967 0.00172 0.00000 -0.01165 0.00000
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245 18F+2 0.00000 0.00000 0.04540 0.00000 0.01491
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247 18F+3 0.06403 -0.00205 0.00000 0.08191 0.00000
248 18F-3 0.00000 0.00000 -0.01506 0.00000 0.02881
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259 20G+1 0.00028 0.00043 0.00000 0.00304 0.00000
260 20G-1 0.00000 0.00000 -0.00339 0.00000 0.00163
261 20G+2 0.00000 0.00000 0.00814 0.00000 0.00054
262 20G-2 -0.00262 -0.00134 0.00000 -0.00285 0.00000
263 20G+3 0.00659 0.00168 0.00000 0.00881 0.00000
264 20G-3 0.00000 0.00000 0.00246 0.00000 0.00292
265 20G+4 0.00000 0.00000 0.00234 0.00000 -0.00222
266 20G-4 0.00526 0.00045 0.00000 0.00668 0.00000
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268 21H+1 0.00003 0.00003 0.00000 0.00022 0.00000
269 21H-1 0.00000 0.00000 0.00057 0.00000 0.00018
270 21H+2 0.00000 0.00000 0.00042 0.00000 -0.00028
271 21H-2 -0.00011 -0.00013 0.00000 0.00017 0.00000
272 21H+3 0.00041 0.00020 0.00000 0.00037 0.00000
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274 21H+4 0.00000 0.00000 -0.00008 0.00000 -0.00029
275 21H-4 0.00059 0.00006 0.00000 0.00055 0.00000
276 21H+5 -0.00038 0.00003 0.00000 -0.00031 0.00000
277 21H-5 0.00000 0.00000 0.00013 0.00000 -0.00017
31 32 33 34 35
(A1)--V (A2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.50661 0.52289 0.69864 0.70130 0.76473
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4 4S -0.09098 0.00000 0.12228 0.00000 -0.25354
5 5S -0.21830 0.00000 0.05656 0.00000 3.29833
6 6S 2.45862 0.00000 -2.25611 0.00000 -10.81988
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28 14D-1 0.00000 0.00000 0.00000 2.59246 0.00000
29 14D+2 -0.03248 0.00000 -0.60081 0.00000 4.88661
30 14D-2 0.00000 1.78035 0.00000 0.00000 0.00000
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34 15D+2 -0.39993 0.00000 0.21981 0.00000 1.01210
35 15D-2 0.00000 0.31591 0.00000 0.00000 0.00000
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57 19F-2 0.00000 -0.25907 0.00000 0.00000 0.00000
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74 21G+4 -0.00297 0.00000 0.12212 0.00000 -0.19878
75 21G-4 0.00000 -0.15048 0.00000 0.00000 0.00000
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100 5S 0.56758 0.00000 -1.32456 -0.49048 1.18579
101 6S -1.77304 0.00000 3.46804 8.54357 11.17313
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104 7PZ -0.01902 0.00000 -0.02792 -0.00215 0.02824
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116 11PZ -0.68754 0.00000 -0.05414 1.06522 0.63283
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120 12D+2 0.00020 0.00000 -0.00050 -0.00437 -0.00536
121 12D-2 0.00000 0.00084 0.00000 0.00000 0.00000
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123 13D+1 0.00000 0.01469 0.00000 0.00000 0.00000
124 13D-1 -0.01434 0.00000 0.00671 0.01937 0.03508
125 13D+2 0.00639 0.00000 0.00156 0.02659 0.03601
126 13D-2 0.00000 -0.01050 0.00000 0.00000 0.00000
127 14D 0 -0.00756 0.00000 -0.00486 0.00837 -0.01585
128 14D+1 0.00000 -0.01215 0.00000 0.00000 0.00000
129 14D-1 -0.00230 0.00000 0.02786 -0.03967 -0.15422
130 14D+2 -0.01578 0.00000 0.04755 -0.04947 -0.14325
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261 20G+2 0.00736 0.00000 0.00364 0.01330 -0.01643
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277 21H-5 -0.00033 0.00000 0.00114 -0.00025 -0.00008
36 37 38 39 40
(B2)--V (B1)--V (A1)--V (B1)--V (A2)--V
Eigenvalues -- 0.80225 0.82672 0.85300 0.95262 0.97581
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248 18F-3 -0.07297 0.00000 0.00683 0.00000 0.00000
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256 19G+4 -0.00176 0.00000 0.00060 0.00000 0.00000
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260 20G-1 -0.01150 0.00000 -0.00120 0.00000 0.00000
261 20G+2 0.00744 0.00000 -0.00520 0.00000 0.00000
262 20G-2 0.00000 -0.00651 0.00000 -0.01142 0.00034
263 20G+3 0.00000 0.00094 0.00000 0.03263 -0.01951
264 20G-3 -0.01426 0.00000 0.00223 0.00000 0.00000
265 20G+4 0.01628 0.00000 -0.00601 0.00000 0.00000
266 20G-4 0.00000 -0.00360 0.00000 0.02389 -0.02005
267 21H 0 0.00070 0.00000 0.00020 0.00000 0.00000
268 21H+1 0.00000 0.00029 0.00000 0.00039 -0.00022
269 21H-1 -0.00051 0.00000 -0.00082 0.00000 0.00000
270 21H+2 0.00132 0.00000 0.00022 0.00000 0.00000
271 21H-2 0.00000 -0.00046 0.00000 0.00017 -0.00090
272 21H+3 0.00000 0.00098 0.00000 0.00120 -0.00011
273 21H-3 -0.00001 0.00000 -0.00047 0.00000 0.00000
274 21H+4 0.00148 0.00000 -0.00034 0.00000 0.00000
275 21H-4 0.00000 0.00000 0.00000 0.00210 -0.00154
276 21H+5 0.00000 0.00076 0.00000 -0.00150 0.00131
277 21H-5 0.00119 0.00000 -0.00093 0.00000 0.00000
41 42 43 44 45
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.98037 1.00054 1.05606 1.06057 1.06850
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29 14D+2 -0.63193 0.00000 0.00000 0.00000 1.55693
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.72082 0.00000 0.00000 0.00000 0.33423
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 -0.17541 0.00000 0.00000
59 19F-3 0.00000 -0.57299 0.00000 -0.17588 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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70 21G+2 -0.48117 0.00000 0.00000 0.00000 0.40163
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.48924 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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99 4S 0.50191 0.28600 0.00000 0.47228 -0.15312
100 5S -1.06247 0.87343 0.00000 -1.71513 3.16873
101 6S -5.37992 -4.54368 0.00000 -6.52188 -2.91521
102 7PX 0.00000 0.00000 -0.02657 0.00000 0.00000
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110 9PZ -0.07021 0.19380 0.00000 -0.02297 0.18513
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148 17F-2 0.00000 0.00000 -0.02569 0.00000 0.00000
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165 19G+4 0.00144 0.00161 0.00000 0.00072 0.00264
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260 20G-1 0.03115 -0.00664 0.00000 -0.02341 0.01161
261 20G+2 -0.01732 -0.03180 0.00000 -0.00096 0.02557
262 20G-2 0.00000 0.00000 -0.00576 0.00000 0.00000
263 20G+3 0.00000 0.00000 0.02386 0.00000 0.00000
264 20G-3 0.01209 -0.03147 0.00000 -0.01180 0.02970
265 20G+4 -0.01602 0.01239 0.00000 0.00714 -0.01592
266 20G-4 0.00000 0.00000 0.01924 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00056 0.00000 0.00000
269 21H-1 -0.00110 -0.00124 0.00000 -0.00159 0.00357
270 21H+2 -0.00183 -0.00071 0.00000 0.00171 -0.00111
271 21H-2 0.00000 0.00000 0.00107 0.00000 0.00000
272 21H+3 0.00000 0.00000 0.00060 0.00000 0.00000
273 21H-3 -0.00119 -0.00248 0.00000 -0.00044 0.00148
274 21H+4 -0.00101 0.00201 0.00000 0.00112 -0.00174
275 21H-4 0.00000 0.00000 0.00192 0.00000 0.00000
276 21H+5 0.00000 0.00000 -0.00140 0.00000 0.00000
277 21H-5 -0.00137 0.00074 0.00000 0.00052 -0.00089
46 47 48 49 50
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 1.11821 1.13837 1.15843 1.16510 1.16757
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28 14D-1 0.00000 0.00000 0.00000 3.76731 0.00000
29 14D+2 0.00000 -3.06472 0.00000 0.00000 -0.95169
30 14D-2 4.44192 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 -0.39777 0.00000
34 15D+2 0.00000 -0.32694 0.00000 0.00000 0.76113
35 15D-2 -0.07258 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 1.33227 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.41554 0.00000
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56 19F+2 0.00000 0.16788 0.00000 0.00000 0.01109
57 19F-2 -0.44904 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.21155 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 -0.23769 0.00000
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61 20F+1 0.00000 0.00000 0.01575 0.00000 0.00000
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63 20F+2 0.00000 0.01162 0.00000 0.00000 -0.00288
64 20F-2 0.04901 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 -0.01609 0.00000 0.00000
66 20F-3 0.00000 0.00000 0.00000 0.03694 0.00000
67 21G 0 0.00000 0.21120 0.00000 0.00000 -0.14513
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69 21G-1 0.00000 0.00000 0.00000 0.33133 0.00000
70 21G+2 0.00000 0.34333 0.00000 0.00000 -0.21991
71 21G-2 0.18333 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 -0.40983 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.00000 -0.11773 0.00000
74 21G+4 0.00000 0.28727 0.00000 0.00000 -0.00263
75 21G-4 -0.53909 0.00000 0.00000 0.00000 0.00000
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80 22G-2 -0.00118 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.02290 0.00000 0.00000
82 22G-3 0.00000 0.00000 0.00000 0.02563 0.00000
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84 22G-4 0.01856 0.00000 0.00000 0.00000 0.00000
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136 15D-2 1.35759 0.00000 -0.80566 0.00000 0.00000
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140 16F+2 0.00000 -0.00010 0.00000 0.00235 -0.00044
141 16F-2 0.00402 0.00000 -0.00168 0.00000 0.00000
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148 17F-2 -0.02092 0.00000 0.00990 0.00000 0.00000
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150 17F-3 0.00000 -0.01224 0.00000 -0.00337 0.00605
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152 18F+1 -0.05659 0.00000 -0.01521 0.00000 0.00000
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154 18F+2 0.00000 0.13404 0.00000 0.10780 -0.03162
155 18F-2 0.29959 0.00000 -0.14729 0.00000 0.00000
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166 19G-4 0.00401 0.00000 -0.00162 0.00000 0.00000
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170 20G+2 0.00000 0.03604 0.00000 0.01672 -0.00757
171 20G-2 0.01939 0.00000 -0.00299 0.00000 0.00000
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175 20G-4 -0.03237 0.00000 0.01455 0.00000 0.00000
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177 21H+1 0.00070 0.00000 -0.00048 0.00000 0.00000
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180 21H-2 -0.00009 0.00000 0.00072 0.00000 0.00000
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184 21H-4 -0.00411 0.00000 0.00146 0.00000 0.00000
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190 4S 0.00000 0.47235 0.00000 0.32542 0.11320
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269 21H-1 0.00000 0.00241 0.00000 -0.00022 -0.00055
270 21H+2 0.00000 0.00220 0.00000 -0.00098 -0.00052
271 21H-2 -0.00009 0.00000 -0.00072 0.00000 0.00000
272 21H+3 -0.00265 0.00000 -0.00062 0.00000 0.00000
273 21H-3 0.00000 0.00288 0.00000 -0.00096 -0.00040
274 21H+4 0.00000 -0.00062 0.00000 -0.00056 -0.00017
275 21H-4 -0.00411 0.00000 -0.00146 0.00000 0.00000
276 21H+5 0.00249 0.00000 0.00096 0.00000 0.00000
277 21H-5 0.00000 0.00055 0.00000 -0.00093 -0.00026
51 52 53 54 55
(A2)--V (A1)--V (B2)--V (B2)--V (B1)--V
Eigenvalues -- 1.17110 1.30268 1.34001 1.39201 1.41002
1 1 S 1S 0.00000 -0.00189 0.00000 0.00000 0.00000
2 2S 0.00000 -0.00270 0.00000 0.00000 0.00000
3 3S 0.00000 -0.04058 0.00000 0.00000 0.00000
4 4S 0.00000 -0.24338 0.00000 0.00000 0.00000
5 5S 0.00000 0.34605 0.00000 0.00000 0.00000
6 6S 0.00000 2.66530 0.00000 0.00000 0.00000
7 7S 0.00000 0.42959 0.00000 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.02866
9 8PY 0.00000 0.00000 -0.03391 -0.01561 0.00000
10 8PZ 0.00000 0.02489 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.03892
12 9PY 0.00000 0.00000 0.05631 0.03618 0.00000
13 9PZ 0.00000 -0.03648 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.06252
15 10PY 0.00000 0.00000 -0.05337 0.07870 0.00000
16 10PZ 0.00000 0.09435 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 0.40893
18 11PY 0.00000 0.00000 0.67952 -0.79260 0.00000
19 11PZ 0.00000 -0.96865 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 1.85763
21 12PY 0.00000 0.00000 3.79617 6.50336 0.00000
22 12PZ 0.00000 -1.75187 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.72817
24 13PY 0.00000 0.00000 0.47045 0.73178 0.00000
25 13PZ 0.00000 -0.60387 0.00000 0.00000 0.00000
26 14D 0 0.00000 2.38831 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 -1.42234
28 14D-1 0.00000 0.00000 -1.76023 0.57172 0.00000
29 14D+2 0.00000 1.15214 0.00000 0.00000 0.00000
30 14D-2 -1.56535 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 -0.02899 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.31138
33 15D-1 0.00000 0.00000 -0.12920 0.06707 0.00000
34 15D+2 0.00000 -0.39422 0.00000 0.00000 0.00000
35 15D-2 -0.07778 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 -0.05959 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.02948
38 16D-1 0.00000 0.00000 -0.06188 -0.05279 0.00000
39 16D+2 0.00000 -0.11387 0.00000 0.00000 0.00000
40 16D-2 0.04864 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 -0.01320 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.02398
43 17D-1 0.00000 0.00000 -0.00787 -0.02659 0.00000
44 17D+2 0.00000 -0.02516 0.00000 0.00000 0.00000
45 17D-2 0.00363 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 -1.24279 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.61757
48 18F-1 0.00000 0.00000 0.70477 -2.54647 0.00000
49 18F+2 0.00000 -0.06901 0.00000 0.00000 0.00000
50 18F-2 1.94890 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.39808
52 18F-3 0.00000 0.00000 0.12150 -2.42326 0.00000
53 19F 0 0.00000 0.04048 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.09517
55 19F-1 0.00000 0.00000 -0.36880 -0.36771 0.00000
56 19F+2 0.00000 -0.14996 0.00000 0.00000 0.00000
57 19F-2 -0.17454 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.21484
59 19F-3 0.00000 0.00000 -0.13619 0.03657 0.00000
60 20F 0 0.00000 -0.01072 0.00000 0.00000 0.00000
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.03089
62 20F-1 0.00000 0.00000 0.09704 0.03754 0.00000
63 20F+2 0.00000 0.06470 0.00000 0.00000 0.00000
64 20F-2 0.07114 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.04518
66 20F-3 0.00000 0.00000 0.03334 -0.01644 0.00000
67 21G 0 0.00000 -0.01038 0.00000 0.00000 0.00000
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.07320
69 21G-1 0.00000 0.00000 0.12620 0.50953 0.00000
70 21G+2 0.00000 -0.07738 0.00000 0.00000 0.00000
71 21G-2 -0.18663 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.22570
73 21G-3 0.00000 0.00000 0.00572 0.15270 0.00000
74 21G+4 0.00000 -0.17458 0.00000 0.00000 0.00000
75 21G-4 0.11213 0.00000 0.00000 0.00000 0.00000
76 22G 0 0.00000 -0.00914 0.00000 0.00000 0.00000
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00632
78 22G-1 0.00000 0.00000 -0.00603 -0.03778 0.00000
79 22G+2 0.00000 -0.01164 0.00000 0.00000 0.00000
80 22G-2 0.02390 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.00529
82 22G-3 0.00000 0.00000 -0.00079 -0.02274 0.00000
83 22G+4 0.00000 0.00408 0.00000 0.00000 0.00000
84 22G-4 -0.00426 0.00000 0.00000 0.00000 0.00000
85 23H 0 0.00000 0.02520 0.00000 0.00000 0.00000
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.00636
87 23H-1 0.00000 0.00000 0.00267 0.00833 0.00000
88 23H+2 0.00000 0.04025 0.00000 0.00000 0.00000
89 23H-2 0.01561 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.01754
91 23H-3 0.00000 0.00000 0.01391 0.03529 0.00000
92 23H+4 0.00000 0.02620 0.00000 0.00000 0.00000
93 23H-4 -0.02865 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.01582
95 23H-5 0.00000 0.00000 0.00138 0.03898 0.00000
96 2 O 1S 0.00000 0.00908 0.01614 0.00896 0.00000
97 2S 0.00000 -0.01559 -0.04229 -0.02040 0.00000
98 3S 0.00000 0.00894 -0.04780 -0.01429 0.00000
99 4S 0.00000 -0.15438 0.12043 0.05738 0.00000
100 5S 0.00000 1.31018 -0.64388 -1.08971 0.00000
101 6S 0.00000 -2.05088 -2.96970 -2.43910 0.00000
102 7PX 0.01595 0.00000 0.00000 0.00000 -0.04959
103 7PY 0.00000 0.05227 0.03710 -0.00464 0.00000
104 7PZ 0.00000 0.00837 -0.00793 -0.06188 0.00000
105 8PX 0.05273 0.00000 0.00000 0.00000 -0.01931
106 8PY 0.00000 0.12189 0.09219 -0.00036 0.00000
107 8PZ 0.00000 -0.01747 0.01140 -0.07050 0.00000
108 9PX -0.07258 0.00000 0.00000 0.00000 -0.29141
109 9PY 0.00000 -0.08967 -0.00540 0.09398 0.00000
110 9PZ 0.00000 0.13711 -0.04766 -0.22885 0.00000
111 10PX 1.28941 0.00000 0.00000 0.00000 -0.23236
112 10PY 0.00000 1.07396 1.36147 -0.30039 0.00000
113 10PZ 0.00000 0.29188 -0.32410 -2.29398 0.00000
114 11PX 0.35877 0.00000 0.00000 0.00000 -1.15622
115 11PY 0.00000 0.97728 0.21958 -0.42013 0.00000
116 11PZ 0.00000 0.43059 -0.62039 -1.26612 0.00000
117 12D 0 0.00000 0.00333 -0.00230 0.00604 0.00000
118 12D+1 0.00711 0.00000 0.00000 0.00000 -0.00240
119 12D-1 0.00000 0.00446 -0.00402 0.00079 0.00000
120 12D+2 0.00000 -0.00853 0.00234 -0.00496 0.00000
121 12D-2 0.00445 0.00000 0.00000 0.00000 -0.00865
122 13D 0 0.00000 -0.01628 -0.00099 -0.05048 0.00000
123 13D+1 -0.05281 0.00000 0.00000 0.00000 0.00877
124 13D-1 0.00000 -0.03142 0.04071 -0.00502 0.00000
125 13D+2 0.00000 0.05874 -0.03091 0.02192 0.00000
126 13D-2 -0.02897 0.00000 0.00000 0.00000 0.07054
127 14D 0 0.00000 0.03421 -0.03859 0.13291 0.00000
128 14D+1 0.11849 0.00000 0.00000 0.00000 -0.03573
129 14D-1 0.00000 0.03186 -0.07954 0.02831 0.00000
130 14D+2 0.00000 -0.21337 0.03715 -0.05881 0.00000
131 14D-2 0.09005 0.00000 0.00000 0.00000 -0.16529
132 15D 0 0.00000 0.36375 -0.12363 -2.02450 0.00000
133 15D+1 -0.41253 0.00000 0.00000 0.00000 -0.22495
134 15D-1 0.00000 -0.30471 0.99751 0.77823 0.00000
135 15D+2 0.00000 1.53388 -0.24507 -0.47895 0.00000
136 15D-2 -1.01921 0.00000 0.00000 0.00000 1.56710
137 16F 0 0.00000 0.00139 -0.00021 -0.00104 0.00000
138 16F+1 -0.00118 0.00000 0.00000 0.00000 -0.00095
139 16F-1 0.00000 -0.00274 -0.00097 0.00733 0.00000
140 16F+2 0.00000 0.00235 -0.00107 -0.00051 0.00000
141 16F-2 -0.00100 0.00000 0.00000 0.00000 0.00165
142 16F+3 -0.00366 0.00000 0.00000 0.00000 0.00086
143 16F-3 0.00000 -0.00556 -0.00210 0.00128 0.00000
144 17F 0 0.00000 -0.00773 -0.00140 0.00848 0.00000
145 17F+1 0.00823 0.00000 0.00000 0.00000 0.00303
146 17F-1 0.00000 0.01229 0.00158 -0.03782 0.00000
147 17F+2 0.00000 -0.01503 0.00137 0.00190 0.00000
148 17F-2 0.00479 0.00000 0.00000 0.00000 -0.00935
149 17F+3 0.01890 0.00000 0.00000 0.00000 -0.01011
150 17F-3 0.00000 0.03373 0.00854 -0.00744 0.00000
151 18F 0 0.00000 0.07556 0.01942 -0.05846 0.00000
152 18F+1 -0.04129 0.00000 0.00000 0.00000 -0.01986
153 18F-1 0.00000 -0.14488 0.08785 0.34523 0.00000
154 18F+2 0.00000 0.08229 0.04491 0.00811 0.00000
155 18F-2 -0.04523 0.00000 0.00000 0.00000 0.12539
156 18F+3 -0.13763 0.00000 0.00000 0.00000 0.12214
157 18F-3 0.00000 -0.19864 -0.01458 0.14199 0.00000
158 19G 0 0.00000 0.00038 -0.00280 -0.00236 0.00000
159 19G+1 0.00044 0.00000 0.00000 0.00000 -0.00121
160 19G-1 0.00000 0.00255 -0.00059 -0.00236 0.00000
161 19G+2 0.00000 0.00156 -0.00366 -0.00299 0.00000
162 19G-2 -0.00202 0.00000 0.00000 0.00000 -0.00064
163 19G+3 0.00035 0.00000 0.00000 0.00000 -0.00344
164 19G-3 0.00000 0.00235 0.00092 -0.00091 0.00000
165 19G+4 0.00000 0.00421 -0.00111 -0.00158 0.00000
166 19G-4 -0.00150 0.00000 0.00000 0.00000 0.00338
167 20G 0 0.00000 -0.00495 0.01758 0.01678 0.00000
168 20G+1 -0.00204 0.00000 0.00000 0.00000 0.00725
169 20G-1 0.00000 -0.01831 0.00554 0.01842 0.00000
170 20G+2 0.00000 -0.01318 0.02339 0.02207 0.00000
171 20G-2 0.00994 0.00000 0.00000 0.00000 0.00529
172 20G+3 -0.00385 0.00000 0.00000 0.00000 0.02283
173 20G-3 0.00000 -0.01292 -0.00525 0.00712 0.00000
174 20G+4 0.00000 -0.02339 0.00666 0.01356 0.00000
175 20G-4 0.01050 0.00000 0.00000 0.00000 -0.02024
176 21H 0 0.00000 -0.00187 0.00051 0.00104 0.00000
177 21H+1 0.00023 0.00000 0.00000 0.00000 0.00053
178 21H-1 0.00000 0.00020 -0.00083 -0.00001 0.00000
179 21H+2 0.00000 -0.00236 0.00055 0.00164 0.00000
180 21H-2 -0.00001 0.00000 0.00000 0.00000 -0.00057
181 21H+3 0.00001 0.00000 0.00000 0.00000 0.00086
182 21H-3 0.00000 0.00099 -0.00096 -0.00084 0.00000
183 21H+4 0.00000 -0.00133 -0.00024 0.00061 0.00000
184 21H-4 0.00096 0.00000 0.00000 0.00000 -0.00165
185 21H+5 0.00107 0.00000 0.00000 0.00000 -0.00114
186 21H-5 0.00000 0.00162 -0.00019 -0.00065 0.00000
187 3 O 1S 0.00000 0.00908 -0.01614 -0.00896 0.00000
188 2S 0.00000 -0.01559 0.04229 0.02040 0.00000
189 3S 0.00000 0.00894 0.04780 0.01429 0.00000
190 4S 0.00000 -0.15438 -0.12043 -0.05738 0.00000
191 5S 0.00000 1.31018 0.64388 1.08971 0.00000
192 6S 0.00000 -2.05088 2.96970 2.43910 0.00000
193 7PX -0.01595 0.00000 0.00000 0.00000 -0.04959
194 7PY 0.00000 -0.05227 0.03710 -0.00464 0.00000
195 7PZ 0.00000 0.00837 0.00793 0.06188 0.00000
196 8PX -0.05273 0.00000 0.00000 0.00000 -0.01931
197 8PY 0.00000 -0.12189 0.09219 -0.00036 0.00000
198 8PZ 0.00000 -0.01747 -0.01140 0.07050 0.00000
199 9PX 0.07258 0.00000 0.00000 0.00000 -0.29141
200 9PY 0.00000 0.08967 -0.00540 0.09398 0.00000
201 9PZ 0.00000 0.13711 0.04766 0.22885 0.00000
202 10PX -1.28941 0.00000 0.00000 0.00000 -0.23236
203 10PY 0.00000 -1.07396 1.36147 -0.30039 0.00000
204 10PZ 0.00000 0.29188 0.32410 2.29398 0.00000
205 11PX -0.35877 0.00000 0.00000 0.00000 -1.15622
206 11PY 0.00000 -0.97728 0.21958 -0.42013 0.00000
207 11PZ 0.00000 0.43059 0.62039 1.26612 0.00000
208 12D 0 0.00000 0.00333 0.00230 -0.00604 0.00000
209 12D+1 -0.00711 0.00000 0.00000 0.00000 -0.00240
210 12D-1 0.00000 -0.00446 -0.00402 0.00079 0.00000
211 12D+2 0.00000 -0.00853 -0.00234 0.00496 0.00000
212 12D-2 0.00445 0.00000 0.00000 0.00000 0.00865
213 13D 0 0.00000 -0.01628 0.00099 0.05048 0.00000
214 13D+1 0.05281 0.00000 0.00000 0.00000 0.00877
215 13D-1 0.00000 0.03142 0.04071 -0.00502 0.00000
216 13D+2 0.00000 0.05874 0.03091 -0.02192 0.00000
217 13D-2 -0.02897 0.00000 0.00000 0.00000 -0.07054
218 14D 0 0.00000 0.03421 0.03859 -0.13291 0.00000
219 14D+1 -0.11849 0.00000 0.00000 0.00000 -0.03573
220 14D-1 0.00000 -0.03186 -0.07954 0.02831 0.00000
221 14D+2 0.00000 -0.21337 -0.03715 0.05881 0.00000
222 14D-2 0.09005 0.00000 0.00000 0.00000 0.16529
223 15D 0 0.00000 0.36375 0.12363 2.02450 0.00000
224 15D+1 0.41253 0.00000 0.00000 0.00000 -0.22495
225 15D-1 0.00000 0.30471 0.99751 0.77823 0.00000
226 15D+2 0.00000 1.53388 0.24507 0.47895 0.00000
227 15D-2 -1.01921 0.00000 0.00000 0.00000 -1.56710
228 16F 0 0.00000 0.00139 0.00021 0.00104 0.00000
229 16F+1 0.00118 0.00000 0.00000 0.00000 -0.00095
230 16F-1 0.00000 0.00274 -0.00097 0.00733 0.00000
231 16F+2 0.00000 0.00235 0.00107 0.00051 0.00000
232 16F-2 -0.00100 0.00000 0.00000 0.00000 -0.00165
233 16F+3 0.00366 0.00000 0.00000 0.00000 0.00086
234 16F-3 0.00000 0.00556 -0.00210 0.00128 0.00000
235 17F 0 0.00000 -0.00773 0.00140 -0.00848 0.00000
236 17F+1 -0.00823 0.00000 0.00000 0.00000 0.00303
237 17F-1 0.00000 -0.01229 0.00158 -0.03782 0.00000
238 17F+2 0.00000 -0.01503 -0.00137 -0.00190 0.00000
239 17F-2 0.00479 0.00000 0.00000 0.00000 0.00935
240 17F+3 -0.01890 0.00000 0.00000 0.00000 -0.01011
241 17F-3 0.00000 -0.03373 0.00854 -0.00744 0.00000
242 18F 0 0.00000 0.07556 -0.01942 0.05846 0.00000
243 18F+1 0.04129 0.00000 0.00000 0.00000 -0.01986
244 18F-1 0.00000 0.14488 0.08785 0.34523 0.00000
245 18F+2 0.00000 0.08229 -0.04491 -0.00811 0.00000
246 18F-2 -0.04523 0.00000 0.00000 0.00000 -0.12539
247 18F+3 0.13763 0.00000 0.00000 0.00000 0.12214
248 18F-3 0.00000 0.19864 -0.01458 0.14199 0.00000
249 19G 0 0.00000 0.00038 0.00280 0.00236 0.00000
250 19G+1 -0.00044 0.00000 0.00000 0.00000 -0.00121
251 19G-1 0.00000 -0.00255 -0.00059 -0.00236 0.00000
252 19G+2 0.00000 0.00156 0.00366 0.00299 0.00000
253 19G-2 -0.00202 0.00000 0.00000 0.00000 0.00064
254 19G+3 -0.00035 0.00000 0.00000 0.00000 -0.00344
255 19G-3 0.00000 -0.00235 0.00092 -0.00091 0.00000
256 19G+4 0.00000 0.00421 0.00111 0.00158 0.00000
257 19G-4 -0.00150 0.00000 0.00000 0.00000 -0.00338
258 20G 0 0.00000 -0.00495 -0.01758 -0.01678 0.00000
259 20G+1 0.00204 0.00000 0.00000 0.00000 0.00725
260 20G-1 0.00000 0.01831 0.00554 0.01842 0.00000
261 20G+2 0.00000 -0.01318 -0.02339 -0.02207 0.00000
262 20G-2 0.00994 0.00000 0.00000 0.00000 -0.00529
263 20G+3 0.00385 0.00000 0.00000 0.00000 0.02283
264 20G-3 0.00000 0.01292 -0.00525 0.00712 0.00000
265 20G+4 0.00000 -0.02339 -0.00666 -0.01356 0.00000
266 20G-4 0.01050 0.00000 0.00000 0.00000 0.02024
267 21H 0 0.00000 -0.00187 -0.00051 -0.00104 0.00000
268 21H+1 -0.00023 0.00000 0.00000 0.00000 0.00053
269 21H-1 0.00000 -0.00020 -0.00083 -0.00001 0.00000
270 21H+2 0.00000 -0.00236 -0.00055 -0.00164 0.00000
271 21H-2 -0.00001 0.00000 0.00000 0.00000 0.00057
272 21H+3 -0.00001 0.00000 0.00000 0.00000 0.00086
273 21H-3 0.00000 -0.00099 -0.00096 -0.00084 0.00000
274 21H+4 0.00000 -0.00133 0.00024 -0.00061 0.00000
275 21H-4 0.00096 0.00000 0.00000 0.00000 0.00165
276 21H+5 -0.00107 0.00000 0.00000 0.00000 -0.00114
277 21H-5 0.00000 -0.00162 -0.00019 -0.00065 0.00000
56 57 58 59 60
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.42112 1.42451 1.43554 1.50383 1.52491
1 1 S 1S 0.00000 0.00000 -0.00744 0.00900 0.00000
2 2S 0.00000 0.00000 0.00758 -0.01494 0.00000
3 3S 0.00000 0.00000 -0.04735 0.02447 0.00000
4 4S 0.00000 0.00000 -0.00039 -0.30512 0.00000
5 5S 0.00000 0.00000 0.10395 0.88544 0.00000
6 6S 0.00000 0.00000 -1.23090 2.59091 0.00000
7 7S 0.00000 0.00000 -0.51875 -0.93614 0.00000
8 8PX 0.00000 -0.01222 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00192
10 8PZ 0.00000 0.00000 -0.02769 0.02126 0.00000
11 9PX 0.00000 0.01995 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.01940
13 9PZ 0.00000 0.00000 0.04585 -0.04730 0.00000
14 10PX 0.00000 -0.01140 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 0.02698
16 10PZ 0.00000 0.00000 -0.02540 0.00674 0.00000
17 11PX 0.00000 0.04706 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 -0.19736
19 11PZ 0.00000 0.00000 0.50170 -1.00600 0.00000
20 12PX 0.00000 1.75655 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 7.43781
22 12PZ 0.00000 0.00000 1.33817 0.52895 0.00000
23 13PX 0.00000 0.37438 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.26908
25 13PZ 0.00000 0.00000 0.26853 0.42636 0.00000
26 14D 0 0.00000 0.00000 -0.05976 -0.32810 0.00000
27 14D+1 0.00000 -0.12298 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 -2.73795
29 14D+2 0.00000 0.00000 -0.07048 0.89899 0.00000
30 14D-2 0.94771 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 -0.76203 -0.02448 0.00000
32 15D+1 0.00000 -0.50658 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 -1.34684
34 15D+2 0.00000 0.00000 -0.17686 -0.71522 0.00000
35 15D-2 0.74810 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.01451 -0.04671 0.00000
37 16D+1 0.00000 0.03590 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.04985
39 16D+2 0.00000 0.00000 0.00483 -0.14610 0.00000
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92 23H+4 0.00000 0.00000 0.00000 -0.06242 0.00000
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94 23H+5 0.00000 0.07392 0.00000 0.00000 0.00000
95 23H-5 0.06932 0.00000 0.00000 0.00000 0.03672
96 2 O 1S 0.00772 0.00000 0.00000 0.01460 -0.00755
97 2S -0.02653 0.00000 0.00000 -0.04017 0.02889
98 3S -0.06262 0.00000 0.00000 -0.06769 0.06194
99 4S 0.52067 0.00000 0.00000 0.44199 -0.21542
100 5S -4.77421 0.00000 0.00000 -2.93509 0.38950
101 6S -6.76927 0.00000 0.00000 -5.29930 2.45019
102 7PX 0.00000 0.10199 -0.09553 0.00000 0.00000
103 7PY -0.03340 0.00000 0.00000 -0.00704 0.05889
104 7PZ 0.03083 0.00000 0.00000 -0.02520 0.08299
105 8PX 0.00000 -0.01638 0.03350 0.00000 0.00000
106 8PY -0.11000 0.00000 0.00000 -0.06902 -0.02789
107 8PZ 0.08772 0.00000 0.00000 0.03791 -0.02052
108 9PX 0.00000 1.08277 -1.07260 0.00000 0.00000
109 9PY 0.34216 0.00000 0.00000 0.14014 0.85383
110 9PZ -0.14781 0.00000 0.00000 -0.35861 0.89092
111 10PX 0.00000 -3.87770 3.64748 0.00000 0.00000
112 10PY 2.07573 0.00000 0.00000 2.73315 -3.92136
113 10PZ -1.72911 0.00000 0.00000 -0.60184 -4.09396
114 11PX 0.00000 -0.04419 0.19719 0.00000 0.00000
115 11PY 0.08820 0.00000 0.00000 0.44287 -0.16026
116 11PZ -0.25981 0.00000 0.00000 -0.06973 0.01288
117 12D 0 -0.00013 0.00000 0.00000 0.00113 -0.00139
118 12D+1 0.00000 -0.00083 -0.00029 0.00000 0.00000
119 12D-1 0.00969 0.00000 0.00000 0.00861 0.00217
120 12D+2 0.00534 0.00000 0.00000 0.00822 -0.00515
121 12D-2 0.00000 0.00177 0.00070 0.00000 0.00000
122 13D 0 -0.00088 0.00000 0.00000 -0.00291 -0.00737
123 13D+1 0.00000 -0.00203 0.00939 0.00000 0.00000
124 13D-1 -0.05127 0.00000 0.00000 -0.05246 -0.00813
125 13D+2 -0.04007 0.00000 0.00000 -0.04138 0.02920
126 13D-2 0.00000 0.00226 -0.01250 0.00000 0.00000
127 14D 0 0.02059 0.00000 0.00000 0.03223 0.02289
128 14D+1 0.00000 0.00709 -0.03104 0.00000 0.00000
129 14D-1 0.36593 0.00000 0.00000 0.25758 0.03305
130 14D+2 0.25295 0.00000 0.00000 0.23523 -0.06276
131 14D-2 0.00000 -0.00054 0.06086 0.00000 0.00000
132 15D 0 -0.53680 0.00000 0.00000 0.52309 -2.26288
133 15D+1 0.00000 -1.08941 0.94961 0.00000 0.00000
134 15D-1 -0.86760 0.00000 0.00000 -0.34308 0.90188
135 15D+2 -1.23501 0.00000 0.00000 0.09584 -1.11382
136 15D-2 0.00000 1.73155 -1.72402 0.00000 0.00000
137 16F 0 -0.00407 0.00000 0.00000 -0.00093 0.00297
138 16F+1 0.00000 0.00361 0.00343 0.00000 0.00000
139 16F-1 0.00124 0.00000 0.00000 -0.00117 -0.00178
140 16F+2 -0.00975 0.00000 0.00000 0.00754 0.00180
141 16F-2 0.00000 0.00242 0.00659 0.00000 0.00000
142 16F+3 0.00000 -0.00573 -0.00081 0.00000 0.00000
143 16F-3 0.00400 0.00000 0.00000 0.00211 0.00138
144 17F 0 0.03266 0.00000 0.00000 0.00828 -0.01012
145 17F+1 0.00000 -0.01409 -0.01322 0.00000 0.00000
146 17F-1 -0.00264 0.00000 0.00000 0.01075 -0.00890
147 17F+2 0.06476 0.00000 0.00000 -0.01762 -0.00750
148 17F-2 0.00000 -0.02098 -0.01560 0.00000 0.00000
149 17F+3 0.00000 0.01301 0.01549 0.00000 0.00000
150 17F-3 -0.03476 0.00000 0.00000 -0.01709 -0.01125
151 18F 0 -0.13600 0.00000 0.00000 0.06212 0.00327
152 18F+1 0.00000 0.04435 0.06954 0.00000 0.00000
153 18F-1 0.10430 0.00000 0.00000 -0.07773 0.31015
154 18F+2 -0.26214 0.00000 0.00000 0.20914 0.04312
155 18F-2 0.00000 0.28320 -0.07492 0.00000 0.00000
156 18F+3 0.00000 0.13534 -0.23879 0.00000 0.00000
157 18F-3 0.19465 0.00000 0.00000 -0.03208 0.24362
158 19G 0 0.00152 0.00000 0.00000 0.00147 -0.00436
159 19G+1 0.00000 -0.00196 0.00118 0.00000 0.00000
160 19G-1 -0.00509 0.00000 0.00000 -0.00040 -0.00342
161 19G+2 0.00245 0.00000 0.00000 0.00281 -0.00601
162 19G-2 0.00000 -0.00227 0.00142 0.00000 0.00000
163 19G+3 0.00000 -0.00679 0.00722 0.00000 0.00000
164 19G-3 -0.00759 0.00000 0.00000 -0.00408 -0.00133
165 19G+4 -0.00494 0.00000 0.00000 -0.00193 -0.00261
166 19G-4 0.00000 0.00540 -0.00614 0.00000 0.00000
167 20G 0 -0.00378 0.00000 0.00000 -0.00511 0.02827
168 20G+1 0.00000 0.01318 -0.00774 0.00000 0.00000
169 20G-1 0.02496 0.00000 0.00000 -0.00428 0.02697
170 20G+2 -0.00875 0.00000 0.00000 -0.01116 0.04046
171 20G-2 0.00000 0.01527 -0.01016 0.00000 0.00000
172 20G+3 0.00000 0.04692 -0.04684 0.00000 0.00000
173 20G-3 0.03692 0.00000 0.00000 0.01199 0.01128
174 20G+4 0.02509 0.00000 0.00000 0.00517 0.02287
175 20G-4 0.00000 -0.03618 0.04081 0.00000 0.00000
176 21H 0 -0.00079 0.00000 0.00000 0.00057 0.00134
177 21H+1 0.00000 0.00073 -0.00074 0.00000 0.00000
178 21H-1 0.00059 0.00000 0.00000 0.00068 -0.00030
179 21H+2 -0.00089 0.00000 0.00000 0.00051 0.00226
180 21H-2 0.00000 -0.00087 0.00068 0.00000 0.00000
181 21H+3 0.00000 0.00160 -0.00214 0.00000 0.00000
182 21H-3 0.00132 0.00000 0.00000 0.00075 -0.00144
183 21H+4 0.00066 0.00000 0.00000 0.00065 0.00113
184 21H-4 0.00000 -0.00343 0.00441 0.00000 0.00000
185 21H+5 0.00000 -0.00271 0.00289 0.00000 0.00000
186 21H-5 -0.00015 0.00000 0.00000 0.00032 -0.00125
187 3 O 1S -0.00772 0.00000 0.00000 0.01460 0.00755
188 2S 0.02653 0.00000 0.00000 -0.04017 -0.02889
189 3S 0.06262 0.00000 0.00000 -0.06769 -0.06194
190 4S -0.52067 0.00000 0.00000 0.44199 0.21542
191 5S 4.77421 0.00000 0.00000 -2.93509 -0.38950
192 6S 6.76927 0.00000 0.00000 -5.29930 -2.45019
193 7PX 0.00000 0.10199 0.09553 0.00000 0.00000
194 7PY -0.03340 0.00000 0.00000 0.00704 0.05889
195 7PZ -0.03083 0.00000 0.00000 -0.02520 -0.08299
196 8PX 0.00000 -0.01638 -0.03350 0.00000 0.00000
197 8PY -0.11000 0.00000 0.00000 0.06902 -0.02789
198 8PZ -0.08772 0.00000 0.00000 0.03791 0.02052
199 9PX 0.00000 1.08277 1.07260 0.00000 0.00000
200 9PY 0.34216 0.00000 0.00000 -0.14014 0.85383
201 9PZ 0.14781 0.00000 0.00000 -0.35861 -0.89092
202 10PX 0.00000 -3.87770 -3.64748 0.00000 0.00000
203 10PY 2.07573 0.00000 0.00000 -2.73315 -3.92136
204 10PZ 1.72911 0.00000 0.00000 -0.60184 4.09396
205 11PX 0.00000 -0.04419 -0.19719 0.00000 0.00000
206 11PY 0.08820 0.00000 0.00000 -0.44287 -0.16026
207 11PZ 0.25981 0.00000 0.00000 -0.06973 -0.01288
208 12D 0 0.00013 0.00000 0.00000 0.00113 0.00139
209 12D+1 0.00000 -0.00083 0.00029 0.00000 0.00000
210 12D-1 0.00969 0.00000 0.00000 -0.00861 0.00217
211 12D+2 -0.00534 0.00000 0.00000 0.00822 0.00515
212 12D-2 0.00000 -0.00177 0.00070 0.00000 0.00000
213 13D 0 0.00088 0.00000 0.00000 -0.00291 0.00737
214 13D+1 0.00000 -0.00203 -0.00939 0.00000 0.00000
215 13D-1 -0.05127 0.00000 0.00000 0.05246 -0.00813
216 13D+2 0.04007 0.00000 0.00000 -0.04138 -0.02920
217 13D-2 0.00000 -0.00226 -0.01250 0.00000 0.00000
218 14D 0 -0.02059 0.00000 0.00000 0.03223 -0.02289
219 14D+1 0.00000 0.00709 0.03104 0.00000 0.00000
220 14D-1 0.36593 0.00000 0.00000 -0.25758 0.03305
221 14D+2 -0.25295 0.00000 0.00000 0.23523 0.06276
222 14D-2 0.00000 0.00054 0.06086 0.00000 0.00000
223 15D 0 0.53680 0.00000 0.00000 0.52309 2.26288
224 15D+1 0.00000 -1.08941 -0.94961 0.00000 0.00000
225 15D-1 -0.86760 0.00000 0.00000 0.34308 0.90188
226 15D+2 1.23501 0.00000 0.00000 0.09584 1.11382
227 15D-2 0.00000 -1.73155 -1.72402 0.00000 0.00000
228 16F 0 0.00407 0.00000 0.00000 -0.00093 -0.00297
229 16F+1 0.00000 0.00361 -0.00343 0.00000 0.00000
230 16F-1 0.00124 0.00000 0.00000 0.00117 -0.00178
231 16F+2 0.00975 0.00000 0.00000 0.00754 -0.00180
232 16F-2 0.00000 -0.00242 0.00659 0.00000 0.00000
233 16F+3 0.00000 -0.00573 0.00081 0.00000 0.00000
234 16F-3 0.00400 0.00000 0.00000 -0.00211 0.00138
235 17F 0 -0.03266 0.00000 0.00000 0.00828 0.01012
236 17F+1 0.00000 -0.01409 0.01322 0.00000 0.00000
237 17F-1 -0.00264 0.00000 0.00000 -0.01075 -0.00890
238 17F+2 -0.06476 0.00000 0.00000 -0.01762 0.00750
239 17F-2 0.00000 0.02098 -0.01560 0.00000 0.00000
240 17F+3 0.00000 0.01301 -0.01549 0.00000 0.00000
241 17F-3 -0.03476 0.00000 0.00000 0.01709 -0.01125
242 18F 0 0.13600 0.00000 0.00000 0.06212 -0.00327
243 18F+1 0.00000 0.04435 -0.06954 0.00000 0.00000
244 18F-1 0.10430 0.00000 0.00000 0.07773 0.31015
245 18F+2 0.26214 0.00000 0.00000 0.20914 -0.04312
246 18F-2 0.00000 -0.28320 -0.07492 0.00000 0.00000
247 18F+3 0.00000 0.13534 0.23879 0.00000 0.00000
248 18F-3 0.19465 0.00000 0.00000 0.03208 0.24362
249 19G 0 -0.00152 0.00000 0.00000 0.00147 0.00436
250 19G+1 0.00000 -0.00196 -0.00118 0.00000 0.00000
251 19G-1 -0.00509 0.00000 0.00000 0.00040 -0.00342
252 19G+2 -0.00245 0.00000 0.00000 0.00281 0.00601
253 19G-2 0.00000 0.00227 0.00142 0.00000 0.00000
254 19G+3 0.00000 -0.00679 -0.00722 0.00000 0.00000
255 19G-3 -0.00759 0.00000 0.00000 0.00408 -0.00133
256 19G+4 0.00494 0.00000 0.00000 -0.00193 0.00261
257 19G-4 0.00000 -0.00540 -0.00614 0.00000 0.00000
258 20G 0 0.00378 0.00000 0.00000 -0.00511 -0.02827
259 20G+1 0.00000 0.01318 0.00774 0.00000 0.00000
260 20G-1 0.02496 0.00000 0.00000 0.00428 0.02697
261 20G+2 0.00875 0.00000 0.00000 -0.01116 -0.04046
262 20G-2 0.00000 -0.01527 -0.01016 0.00000 0.00000
263 20G+3 0.00000 0.04692 0.04684 0.00000 0.00000
264 20G-3 0.03692 0.00000 0.00000 -0.01199 0.01128
265 20G+4 -0.02509 0.00000 0.00000 0.00517 -0.02287
266 20G-4 0.00000 0.03618 0.04081 0.00000 0.00000
267 21H 0 0.00079 0.00000 0.00000 0.00057 -0.00134
268 21H+1 0.00000 0.00073 0.00074 0.00000 0.00000
269 21H-1 0.00059 0.00000 0.00000 -0.00068 -0.00030
270 21H+2 0.00089 0.00000 0.00000 0.00051 -0.00226
271 21H-2 0.00000 0.00087 0.00068 0.00000 0.00000
272 21H+3 0.00000 0.00160 0.00214 0.00000 0.00000
273 21H-3 0.00132 0.00000 0.00000 -0.00075 -0.00144
274 21H+4 -0.00066 0.00000 0.00000 0.00065 -0.00113
275 21H-4 0.00000 0.00343 0.00441 0.00000 0.00000
276 21H+5 0.00000 -0.00271 -0.00289 0.00000 0.00000
277 21H-5 -0.00015 0.00000 0.00000 -0.00032 -0.00125
66 67 68 69 70
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 2.00514 2.06677 2.08194 2.11194 2.15460
1 1 S 1S -0.00092 -0.02088 0.00000 0.00000 -0.00402
2 2S 0.00168 0.02134 0.00000 0.00000 -0.00905
3 3S -0.00898 -0.15356 0.00000 0.00000 -0.06879
4 4S -0.02958 0.10768 0.00000 0.00000 -0.20713
5 5S -0.15578 -6.48076 0.00000 0.00000 -1.58971
6 6S 1.27165 24.36335 0.00000 0.00000 8.74138
7 7S 0.34526 8.09757 0.00000 0.00000 2.77058
8 8PX 0.00000 0.00000 -0.00321 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 -0.04901 0.00000
10 8PZ -0.00848 0.03494 0.00000 0.00000 0.02251
11 9PX 0.00000 0.00000 0.00311 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 -0.02668 0.00000
13 9PZ 0.00433 0.00879 0.00000 0.00000 -0.00557
14 10PX 0.00000 0.00000 -0.01501 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 -0.98272 0.00000
16 10PZ -0.03710 0.54981 0.00000 0.00000 0.25709
17 11PX 0.00000 0.00000 -0.02957 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 5.56659 0.00000
19 11PZ -0.23580 -3.06881 0.00000 0.00000 -1.40581
20 12PX 0.00000 0.00000 1.22380 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 13.61233 0.00000
22 12PZ 2.83774 -7.74032 0.00000 0.00000 -4.31712
23 13PX 0.00000 0.00000 -0.03020 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.89300 0.00000
25 13PZ -0.01309 -0.70697 0.00000 0.00000 -0.25544
26 14D 0 -2.61382 -1.61966 0.00000 0.00000 0.98043
27 14D+1 0.00000 0.00000 -0.41859 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 -4.26173 0.00000
29 14D+2 -1.54354 -4.83729 0.00000 0.00000 -0.70094
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 -0.78242 -0.93175 0.00000 0.00000 0.03873
32 15D+1 0.00000 0.00000 -0.22094 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 -3.42186 0.00000
34 15D+2 -0.60321 -3.22951 0.00000 0.00000 -0.92321
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.05356 0.08276 0.00000 0.00000 -0.01626
37 16D+1 0.00000 0.00000 -0.00528 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.20007 0.00000
39 16D+2 0.00933 0.24812 0.00000 0.00000 0.10961
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 -0.05257 -0.03987 0.00000 0.00000 0.00732
42 17D+1 0.00000 0.00000 -0.01919 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 -0.05629 0.00000
44 17D+2 -0.03504 -0.09097 0.00000 0.00000 -0.00118
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.52200 0.72080 0.00000 0.00000 0.36543
47 18F+1 0.00000 0.00000 0.28849 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.12200 0.00000
49 18F+2 -0.28232 1.12161 0.00000 0.00000 -0.07623
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 -0.54089 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 -0.20400 0.00000
53 19F 0 0.06180 0.86093 0.00000 0.00000 -0.64621
54 19F+1 0.00000 0.00000 -0.44304 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.52519 0.00000
56 19F+2 -0.13504 1.03734 0.00000 0.00000 1.00675
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 -0.28610 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 -1.05644 0.00000
60 20F 0 0.01670 -0.00419 0.00000 0.00000 0.10743
61 20F+1 0.00000 0.00000 0.05550 0.00000 0.00000
62 20F-1 0.00000 0.00000 0.00000 -0.02642 0.00000
63 20F+2 0.04240 0.03883 0.00000 0.00000 -0.06531
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.03209 0.00000 0.00000
66 20F-3 0.00000 0.00000 0.00000 -0.02277 0.00000
67 21G 0 0.79031 -0.20435 0.00000 0.00000 0.14298
68 21G+1 0.00000 0.00000 0.86277 0.00000 0.00000
69 21G-1 0.00000 0.00000 0.00000 -0.17381 0.00000
70 21G+2 0.14930 0.32469 0.00000 0.00000 -0.51199
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 -0.04149 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.00000 0.25066 0.00000
74 21G+4 0.06378 0.32020 0.00000 0.00000 0.21735
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
76 22G 0 -0.08688 0.00030 0.00000 0.00000 -0.06084
77 22G+1 0.00000 0.00000 -0.13437 0.00000 0.00000
78 22G-1 0.00000 0.00000 0.00000 0.09031 0.00000
79 22G+2 0.05092 -0.07564 0.00000 0.00000 0.02272
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.03331 0.00000 0.00000
82 22G-3 0.00000 0.00000 0.00000 0.09025 0.00000
83 22G+4 0.02206 0.05204 0.00000 0.00000 -0.01650
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
85 23H 0 -0.04768 -0.04329 0.00000 0.00000 0.02296
86 23H+1 0.00000 0.00000 -0.00510 0.00000 0.00000
87 23H-1 0.00000 0.00000 0.00000 -0.01875 0.00000
88 23H+2 -0.05195 -0.05826 0.00000 0.00000 0.02236
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 -0.01043 0.00000 0.00000
91 23H-3 0.00000 0.00000 0.00000 -0.02125 0.00000
92 23H+4 -0.00189 -0.04187 0.00000 0.00000 0.00670
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.00000 0.02050 0.00000 0.00000
95 23H-5 0.00000 0.00000 0.00000 -0.00995 0.00000
96 2 O 1S 0.00442 0.03422 0.00000 0.03174 0.00851
97 2S -0.01676 -0.10363 0.00000 -0.09659 -0.02514
98 3S -0.03408 -0.18197 0.00000 -0.17235 -0.04475
99 4S 0.10123 0.84145 0.00000 0.74339 0.21744
100 5S -0.07863 -2.59310 0.00000 -1.56357 -0.41137
101 6S -0.71551 -13.36787 0.00000 -13.08694 -5.06631
102 7PX 0.00000 0.00000 0.01402 0.00000 0.00000
103 7PY 0.04007 -0.03174 0.00000 -0.04326 -0.03883
104 7PZ 0.05827 0.03852 0.00000 0.03152 0.00460
105 8PX 0.00000 0.00000 -0.01206 0.00000 0.00000
106 8PY 0.00320 -0.00775 0.00000 0.00004 -0.00058
107 8PZ -0.03503 0.01160 0.00000 -0.01113 0.01867
108 9PX 0.00000 0.00000 0.20293 0.00000 0.00000
109 9PY 0.32025 -0.64525 0.00000 -0.93196 -0.53379
110 9PZ 0.77087 0.60986 0.00000 0.61196 0.02773
111 10PX 0.00000 0.00000 -0.93499 0.00000 0.00000
112 10PY -1.12476 7.34963 0.00000 7.71597 3.68152
113 10PZ -2.82832 -5.55366 0.00000 -4.36696 -0.82844
114 11PX 0.00000 0.00000 -0.07717 0.00000 0.00000
115 11PY -0.03060 1.49286 0.00000 1.73352 0.70315
116 11PZ -0.32717 -0.91360 0.00000 -1.02042 -0.17460
117 12D 0 -0.00099 -0.00120 0.00000 0.00591 0.00538
118 12D+1 0.00000 0.00000 0.00421 0.00000 0.00000
119 12D-1 -0.00202 0.01052 0.00000 0.01052 0.00811
120 12D+2 0.00131 0.00892 0.00000 0.00640 -0.00264
121 12D-2 0.00000 0.00000 0.00168 0.00000 0.00000
122 13D 0 0.00079 0.00351 0.00000 -0.02665 -0.01785
123 13D+1 0.00000 0.00000 -0.01172 0.00000 0.00000
124 13D-1 0.01390 -0.06803 0.00000 -0.06161 -0.03375
125 13D+2 -0.01359 -0.05469 0.00000 -0.05391 -0.00121
126 13D-2 0.00000 0.00000 -0.00402 0.00000 0.00000
127 14D 0 0.00506 -0.01529 0.00000 0.11106 0.08434
128 14D+1 0.00000 0.00000 0.07813 0.00000 0.00000
129 14D-1 -0.07166 0.24571 0.00000 0.17628 0.15280
130 14D+2 0.02741 0.20031 0.00000 0.12474 -0.04477
131 14D-2 0.00000 0.00000 0.02056 0.00000 0.00000
132 15D 0 -1.17370 -0.07897 0.00000 0.40296 0.56286
133 15D+1 0.00000 0.00000 -0.45879 0.00000 0.00000
134 15D-1 1.15318 2.63933 0.00000 2.38580 0.47536
135 15D+2 -0.68143 1.66873 0.00000 2.19004 1.33034
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160 19G-1 -0.00466 0.00203 0.00000 0.00575 0.00163
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189 3S -0.03408 -0.18197 0.00000 0.17235 -0.04475
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240 17F+3 0.00000 0.00000 -0.03596 0.00000 0.00000
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247 18F+3 0.00000 0.00000 0.21127 0.00000 0.00000
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249 19G 0 -0.00446 -0.00486 0.00000 0.00322 0.00129
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252 19G+2 -0.00526 -0.00666 0.00000 0.00403 0.00147
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256 19G+4 -0.00136 0.00214 0.00000 -0.00783 0.00576
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259 20G+1 0.00000 0.00000 0.00478 0.00000 0.00000
260 20G-1 -0.03014 0.01780 0.00000 -0.04785 0.01626
261 20G+2 0.03668 0.05359 0.00000 -0.02910 -0.00862
262 20G-2 0.00000 0.00000 -0.02110 0.00000 0.00000
263 20G+3 0.00000 0.00000 0.01820 0.00000 0.00000
264 20G-3 0.00489 0.05540 0.00000 -0.08017 0.02946
265 20G+4 0.00901 -0.02095 0.00000 0.05691 -0.03448
266 20G-4 0.00000 0.00000 -0.00075 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00096 0.00000 0.00000
269 21H-1 0.00245 0.00357 0.00000 -0.00378 -0.00061
270 21H+2 0.00249 0.00054 0.00000 0.00160 -0.00103
271 21H-2 0.00000 0.00000 0.00053 0.00000 0.00000
272 21H+3 0.00000 0.00000 0.00173 0.00000 0.00000
273 21H-3 0.00185 0.00381 0.00000 -0.00352 -0.00052
274 21H+4 0.00040 -0.00288 0.00000 0.00499 -0.00183
275 21H-4 0.00000 0.00000 0.00128 0.00000 0.00000
276 21H+5 0.00000 0.00000 0.00100 0.00000 0.00000
277 21H-5 0.00028 -0.00049 0.00000 0.00283 -0.00268
71 72 73 74 75
(A2)--V (B1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 2.19810 2.20082 2.25613 2.26998 2.29259
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.49470
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57 19F-2 1.57668 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.05162 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 -0.00451 0.00000 0.00000
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171 20G-2 0.00132 -0.00903 0.00000 -0.01553 0.00000
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174 20G+4 0.00000 0.00000 -0.01008 0.00000 -0.02241
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76 77 78 79 80
(B2)--V (A2)--V (A1)--V (A2)--V (B2)--V
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261 20G+2 0.04150 0.00000 -0.02049 0.00000 0.01782
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263 20G+3 0.00000 -0.05797 0.00000 -0.02080 0.00000
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268 21H+1 0.00000 -0.00074 0.00000 -0.00009 0.00000
269 21H-1 -0.00053 0.00000 0.00002 0.00000 0.00057
270 21H+2 0.00370 0.00000 -0.00229 0.00000 0.00108
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272 21H+3 0.00000 -0.00299 0.00000 -0.00131 0.00000
273 21H-3 0.00209 0.00000 -0.00133 0.00000 0.00095
274 21H+4 -0.00003 0.00000 -0.00054 0.00000 -0.00042
275 21H-4 0.00000 -0.00337 0.00000 -0.00134 0.00000
276 21H+5 0.00000 0.00168 0.00000 0.00120 0.00000
277 21H-5 0.00036 0.00000 -0.00104 0.00000 0.00018
81 82 83 84 85
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 2.50652 2.51329 2.54943 2.59528 2.59901
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29 14D+2 2.46152 0.00000 0.00000 2.59800 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 1.13753
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57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.88062
58 19F+3 0.00000 0.00000 -1.23342 0.00000 0.00000
59 19F-3 0.00000 1.12480 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 -0.00583 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.17474 0.00000 0.00000
66 20F-3 0.00000 -0.08827 0.00000 0.00000 0.00000
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70 21G+2 -0.72295 0.00000 0.00000 1.69384 0.00000
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.64499
72 21G+3 0.00000 0.00000 2.15097 0.00000 0.00000
73 21G-3 0.00000 0.72655 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 -1.37404
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149 17F+3 0.00000 0.00000 -0.05275 0.00000 -0.09205
150 17F-3 0.03322 0.01394 0.00000 -0.00135 0.00000
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164 19G-3 0.00259 -0.00106 0.00000 0.00493 0.00000
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181 21H+3 0.00000 0.00000 0.00134 0.00000 0.00158
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275 21H-4 0.00000 0.00000 0.00346 0.00000 -0.00374
276 21H+5 0.00000 0.00000 -0.00219 0.00000 0.00345
277 21H-5 -0.00209 0.00087 0.00000 -0.00051 0.00000
86 87 88 89 90
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 2.70721 2.70772 2.73225 2.98647 3.03589
1 1 S 1S 0.00000 0.00000 0.00586 0.00000 -0.00329
2 2S 0.00000 0.00000 -0.03750 0.00000 -0.00373
3 3S 0.00000 0.00000 -0.07470 0.00000 -0.04310
4 4S 0.00000 0.00000 -0.95143 0.00000 -0.09514
5 5S 0.00000 0.00000 3.26095 0.00000 -0.54095
6 6S 0.00000 0.00000 -1.00898 0.00000 2.53498
7 7S 0.00000 0.00000 -0.58710 0.00000 0.45314
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9 8PY -0.00175 0.00000 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00062 0.00000 0.06271
11 9PX 0.00000 0.05498 0.00000 -0.09559 0.00000
12 9PY -0.01378 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00179 0.00000 -0.18467
14 10PX 0.00000 0.00906 0.00000 -0.22751 0.00000
15 10PY 0.26564 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.12267 0.00000 -0.33387
17 11PX 0.00000 0.37430 0.00000 -0.18795 0.00000
18 11PY -4.70316 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 -1.14916 0.00000 -0.69759
20 12PX 0.00000 2.02214 0.00000 0.76925 0.00000
21 12PY 14.29331 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.09822 0.00000 -2.08269
23 13PX 0.00000 0.01796 0.00000 0.12084 0.00000
24 13PY 0.57419 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 -0.11747 0.00000 0.22837
26 14D 0 0.00000 0.00000 1.32443 0.00000 0.41871
27 14D+1 0.00000 -0.91592 0.00000 -0.22593 0.00000
28 14D-1 -6.35800 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 1.86820 0.00000 -0.06253
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.24992 0.00000 0.87306
32 15D+1 0.00000 -0.54955 0.00000 -0.11918 0.00000
33 15D-1 0.48177 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 -0.09627 0.00000 0.06652
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 -0.00636 0.00000 0.16528
37 16D+1 0.00000 -0.08404 0.00000 0.41525 0.00000
38 16D-1 -0.08725 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 -0.00344 0.00000 0.22620
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.02614 0.00000 0.09143
42 17D+1 0.00000 -0.05433 0.00000 0.06094 0.00000
43 17D-1 -0.12009 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.05211 0.00000 0.05499
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 -0.92267 0.00000 0.02740
47 18F+1 0.00000 -0.25356 0.00000 0.06066 0.00000
48 18F-1 -0.01491 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 -0.69298 0.00000 0.08766
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 -0.72924 0.00000 -0.62463 0.00000
52 18F-3 -2.62054 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.08587 0.00000 0.21640
54 19F+1 0.00000 0.44946 0.00000 -0.54141 0.00000
55 19F-1 -0.29853 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.18050 0.00000 0.62208
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 -0.42711 0.00000 0.17722 0.00000
59 19F-3 -0.50039 0.00000 0.00000 0.00000 0.00000
60 20F 0 0.00000 0.00000 0.04496 0.00000 0.02254
61 20F+1 0.00000 -0.05678 0.00000 0.03977 0.00000
62 20F-1 -0.02264 0.00000 0.00000 0.00000 0.00000
63 20F+2 0.00000 0.00000 0.08317 0.00000 -0.06269
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.07851 0.00000 -0.09161 0.00000
66 20F-3 0.17713 0.00000 0.00000 0.00000 0.00000
67 21G 0 0.00000 0.00000 0.56150 0.00000 -0.31260
68 21G+1 0.00000 0.70626 0.00000 0.41811 0.00000
69 21G-1 1.30320 0.00000 0.00000 0.00000 0.00000
70 21G+2 0.00000 0.00000 -0.36781 0.00000 -0.22212
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.93566 0.00000 0.27237 0.00000
73 21G-3 1.73373 0.00000 0.00000 0.00000 0.00000
74 21G+4 0.00000 0.00000 -0.69824 0.00000 -0.13363
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
76 22G 0 0.00000 0.00000 -0.08749 0.00000 -0.01698
77 22G+1 0.00000 -0.07095 0.00000 -0.04808 0.00000
78 22G-1 -0.09620 0.00000 0.00000 0.00000 0.00000
79 22G+2 0.00000 0.00000 0.01557 0.00000 -0.06053
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 -0.02493 0.00000 -0.01336 0.00000
82 22G-3 -0.14140 0.00000 0.00000 0.00000 0.00000
83 22G+4 0.00000 0.00000 0.04684 0.00000 0.00941
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
85 23H 0 0.00000 0.00000 0.04056 0.00000 0.09954
86 23H+1 0.00000 -0.01759 0.00000 0.02165 0.00000
87 23H-1 -0.13046 0.00000 0.00000 0.00000 0.00000
88 23H+2 0.00000 0.00000 0.04122 0.00000 0.12570
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 -0.08665 0.00000 0.02316 0.00000
91 23H-3 -0.10063 0.00000 0.00000 0.00000 0.00000
92 23H+4 0.00000 0.00000 0.07614 0.00000 -0.00553
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.07017 0.00000 -0.03048 0.00000
95 23H-5 0.08549 0.00000 0.00000 0.00000 0.00000
96 2 O 1S -0.03558 0.00000 0.02215 0.00000 -0.00244
97 2S 0.03339 0.00000 -0.02719 0.00000 -0.00713
98 3S -0.16127 0.00000 0.07103 0.00000 -0.05451
99 4S 1.20500 0.00000 -0.51762 0.00000 0.29251
100 5S -6.67398 0.00000 2.21564 0.00000 -0.85183
101 6S -3.85958 0.00000 -0.74542 0.00000 -0.84917
102 7PX 0.00000 -0.01228 0.00000 -0.00926 0.00000
103 7PY 0.00642 0.00000 -0.00454 0.00000 0.00517
104 7PZ -0.02270 0.00000 -0.00492 0.00000 -0.01277
105 8PX 0.00000 0.01126 0.00000 -0.02162 0.00000
106 8PY -0.17490 0.00000 0.06776 0.00000 -0.03427
107 8PZ 0.08594 0.00000 -0.03298 0.00000 -0.01303
108 9PX 0.00000 -0.05782 0.00000 -0.01896 0.00000
109 9PY 1.15783 0.00000 -0.50101 0.00000 0.08093
110 9PZ -0.78187 0.00000 0.12262 0.00000 -0.16388
111 10PX 0.00000 -1.36557 0.00000 -0.39157 0.00000
112 10PY 0.40436 0.00000 1.04600 0.00000 1.16538
113 10PZ -1.21755 0.00000 0.59526 0.00000 0.51032
114 11PX 0.00000 -0.26877 0.00000 -0.17076 0.00000
115 11PY 0.15086 0.00000 0.37474 0.00000 0.18099
116 11PZ -0.26222 0.00000 0.06002 0.00000 -0.05766
117 12D 0 0.00244 0.00000 -0.00442 0.00000 0.02820
118 12D+1 0.00000 -0.00085 0.00000 -0.01101 0.00000
119 12D-1 -0.01481 0.00000 -0.00018 0.00000 -0.00261
120 12D+2 -0.00265 0.00000 0.00634 0.00000 -0.00005
121 12D-2 0.00000 0.00690 0.00000 -0.03078 0.00000
122 13D 0 0.00232 0.00000 0.00336 0.00000 -0.07499
123 13D+1 0.00000 0.01567 0.00000 0.02715 0.00000
124 13D-1 0.01858 0.00000 -0.00282 0.00000 0.00205
125 13D+2 0.01043 0.00000 -0.01978 0.00000 -0.01266
126 13D-2 0.00000 -0.04164 0.00000 0.06536 0.00000
127 14D 0 0.07120 0.00000 -0.10534 0.00000 0.53528
128 14D+1 0.00000 -0.03396 0.00000 -0.19405 0.00000
129 14D-1 0.03626 0.00000 -0.10578 0.00000 -0.02032
130 14D+2 0.18543 0.00000 0.01190 0.00000 0.01573
131 14D-2 0.00000 0.14365 0.00000 -0.58509 0.00000
132 15D 0 -0.74728 0.00000 0.58537 0.00000 0.45939
133 15D+1 0.00000 -0.53896 0.00000 -0.17002 0.00000
134 15D-1 -0.46439 0.00000 0.17288 0.00000 -0.14180
135 15D+2 -1.06169 0.00000 0.72997 0.00000 0.55144
136 15D-2 0.00000 0.85500 0.00000 0.40853 0.00000
137 16F 0 -0.00928 0.00000 0.02082 0.00000 0.00874
138 16F+1 0.00000 0.02678 0.00000 -0.00233 0.00000
139 16F-1 -0.00514 0.00000 0.00949 0.00000 -0.02445
140 16F+2 -0.01557 0.00000 -0.01158 0.00000 0.00011
141 16F-2 0.00000 0.01617 0.00000 0.00528 0.00000
142 16F+3 0.00000 0.00079 0.00000 -0.02133 0.00000
143 16F-3 0.00213 0.00000 -0.01896 0.00000 -0.00501
144 17F 0 0.04780 0.00000 -0.09911 0.00000 -0.03673
145 17F+1 0.00000 -0.11503 0.00000 0.00922 0.00000
146 17F-1 0.01937 0.00000 -0.03627 0.00000 0.10983
147 17F+2 0.08523 0.00000 0.04008 0.00000 0.00041
148 17F-2 0.00000 -0.07426 0.00000 -0.02679 0.00000
149 17F+3 0.00000 -0.00892 0.00000 0.08711 0.00000
150 17F-3 -0.02528 0.00000 0.09022 0.00000 0.02516
151 18F 0 -0.29639 0.00000 0.58203 0.00000 0.32808
152 18F+1 0.00000 0.61886 0.00000 -0.08450 0.00000
153 18F-1 -0.01809 0.00000 0.10809 0.00000 -0.89915
154 18F+2 -0.47670 0.00000 -0.20554 0.00000 0.03494
155 18F-2 0.00000 0.62973 0.00000 0.14227 0.00000
156 18F+3 0.00000 0.28701 0.00000 -0.55858 0.00000
157 18F-3 0.23246 0.00000 -0.55750 0.00000 -0.28454
158 19G 0 -0.00035 0.00000 -0.00051 0.00000 0.00146
159 19G+1 0.00000 -0.00159 0.00000 0.00053 0.00000
160 19G-1 -0.00333 0.00000 0.00461 0.00000 0.00005
161 19G+2 0.00016 0.00000 0.00096 0.00000 0.00126
162 19G-2 0.00000 -0.00072 0.00000 -0.00025 0.00000
163 19G+3 0.00000 -0.00394 0.00000 -0.00161 0.00000
164 19G-3 -0.00700 0.00000 0.00334 0.00000 -0.00021
165 19G+4 -0.00497 0.00000 0.00253 0.00000 0.00161
166 19G-4 0.00000 0.00311 0.00000 0.00346 0.00000
167 20G 0 0.00076 0.00000 -0.00088 0.00000 -0.01363
168 20G+1 0.00000 0.01036 0.00000 -0.00499 0.00000
169 20G-1 0.02038 0.00000 -0.02877 0.00000 -0.00877
170 20G+2 -0.00048 0.00000 -0.00998 0.00000 -0.01489
171 20G-2 0.00000 0.00809 0.00000 0.00271 0.00000
172 20G+3 0.00000 0.03336 0.00000 0.00605 0.00000
173 20G-3 0.04119 0.00000 -0.01980 0.00000 -0.00065
174 20G+4 0.03140 0.00000 -0.01540 0.00000 -0.01464
175 20G-4 0.00000 -0.02727 0.00000 -0.01979 0.00000
176 21H 0 -0.00124 0.00000 -0.00144 0.00000 -0.00353
177 21H+1 0.00000 0.00076 0.00000 0.00025 0.00000
178 21H-1 0.00038 0.00000 -0.00230 0.00000 0.00269
179 21H+2 -0.00170 0.00000 -0.00285 0.00000 -0.00372
180 21H-2 0.00000 -0.00282 0.00000 -0.00011 0.00000
181 21H+3 0.00000 0.00011 0.00000 0.00027 0.00000
182 21H-3 0.00274 0.00000 0.00093 0.00000 0.00280
183 21H+4 0.00184 0.00000 -0.00164 0.00000 -0.00147
184 21H-4 0.00000 -0.00256 0.00000 0.00040 0.00000
185 21H+5 0.00000 -0.00154 0.00000 0.00079 0.00000
186 21H-5 -0.00020 0.00000 0.00218 0.00000 0.00233
187 3 O 1S 0.03558 0.00000 0.02215 0.00000 -0.00244
188 2S -0.03339 0.00000 -0.02719 0.00000 -0.00713
189 3S 0.16127 0.00000 0.07103 0.00000 -0.05451
190 4S -1.20500 0.00000 -0.51762 0.00000 0.29251
191 5S 6.67398 0.00000 2.21564 0.00000 -0.85183
192 6S 3.85958 0.00000 -0.74542 0.00000 -0.84917
193 7PX 0.00000 -0.01228 0.00000 -0.00926 0.00000
194 7PY 0.00642 0.00000 0.00454 0.00000 -0.00517
195 7PZ 0.02270 0.00000 -0.00492 0.00000 -0.01277
196 8PX 0.00000 0.01126 0.00000 -0.02162 0.00000
197 8PY -0.17490 0.00000 -0.06776 0.00000 0.03427
198 8PZ -0.08594 0.00000 -0.03298 0.00000 -0.01303
199 9PX 0.00000 -0.05782 0.00000 -0.01896 0.00000
200 9PY 1.15783 0.00000 0.50101 0.00000 -0.08093
201 9PZ 0.78187 0.00000 0.12262 0.00000 -0.16388
202 10PX 0.00000 -1.36557 0.00000 -0.39157 0.00000
203 10PY 0.40436 0.00000 -1.04600 0.00000 -1.16538
204 10PZ 1.21755 0.00000 0.59526 0.00000 0.51032
205 11PX 0.00000 -0.26877 0.00000 -0.17076 0.00000
206 11PY 0.15086 0.00000 -0.37474 0.00000 -0.18099
207 11PZ 0.26222 0.00000 0.06002 0.00000 -0.05766
208 12D 0 -0.00244 0.00000 -0.00442 0.00000 0.02820
209 12D+1 0.00000 -0.00085 0.00000 -0.01101 0.00000
210 12D-1 -0.01481 0.00000 0.00018 0.00000 0.00261
211 12D+2 0.00265 0.00000 0.00634 0.00000 -0.00005
212 12D-2 0.00000 -0.00690 0.00000 0.03078 0.00000
213 13D 0 -0.00232 0.00000 0.00336 0.00000 -0.07499
214 13D+1 0.00000 0.01567 0.00000 0.02715 0.00000
215 13D-1 0.01858 0.00000 0.00282 0.00000 -0.00205
216 13D+2 -0.01043 0.00000 -0.01978 0.00000 -0.01266
217 13D-2 0.00000 0.04164 0.00000 -0.06536 0.00000
218 14D 0 -0.07120 0.00000 -0.10534 0.00000 0.53528
219 14D+1 0.00000 -0.03396 0.00000 -0.19405 0.00000
220 14D-1 0.03626 0.00000 0.10578 0.00000 0.02032
221 14D+2 -0.18543 0.00000 0.01190 0.00000 0.01573
222 14D-2 0.00000 -0.14365 0.00000 0.58509 0.00000
223 15D 0 0.74728 0.00000 0.58537 0.00000 0.45939
224 15D+1 0.00000 -0.53896 0.00000 -0.17002 0.00000
225 15D-1 -0.46439 0.00000 -0.17288 0.00000 0.14180
226 15D+2 1.06169 0.00000 0.72997 0.00000 0.55144
227 15D-2 0.00000 -0.85500 0.00000 -0.40853 0.00000
228 16F 0 0.00928 0.00000 0.02082 0.00000 0.00874
229 16F+1 0.00000 0.02678 0.00000 -0.00233 0.00000
230 16F-1 -0.00514 0.00000 -0.00949 0.00000 0.02445
231 16F+2 0.01557 0.00000 -0.01158 0.00000 0.00011
232 16F-2 0.00000 -0.01617 0.00000 -0.00528 0.00000
233 16F+3 0.00000 0.00079 0.00000 -0.02133 0.00000
234 16F-3 0.00213 0.00000 0.01896 0.00000 0.00501
235 17F 0 -0.04780 0.00000 -0.09911 0.00000 -0.03673
236 17F+1 0.00000 -0.11503 0.00000 0.00922 0.00000
237 17F-1 0.01937 0.00000 0.03627 0.00000 -0.10983
238 17F+2 -0.08523 0.00000 0.04008 0.00000 0.00041
239 17F-2 0.00000 0.07426 0.00000 0.02679 0.00000
240 17F+3 0.00000 -0.00892 0.00000 0.08711 0.00000
241 17F-3 -0.02528 0.00000 -0.09022 0.00000 -0.02516
242 18F 0 0.29639 0.00000 0.58203 0.00000 0.32808
243 18F+1 0.00000 0.61886 0.00000 -0.08450 0.00000
244 18F-1 -0.01809 0.00000 -0.10809 0.00000 0.89915
245 18F+2 0.47670 0.00000 -0.20554 0.00000 0.03494
246 18F-2 0.00000 -0.62973 0.00000 -0.14227 0.00000
247 18F+3 0.00000 0.28701 0.00000 -0.55858 0.00000
248 18F-3 0.23246 0.00000 0.55750 0.00000 0.28454
249 19G 0 0.00035 0.00000 -0.00051 0.00000 0.00146
250 19G+1 0.00000 -0.00159 0.00000 0.00053 0.00000
251 19G-1 -0.00333 0.00000 -0.00461 0.00000 -0.00005
252 19G+2 -0.00016 0.00000 0.00096 0.00000 0.00126
253 19G-2 0.00000 0.00072 0.00000 0.00025 0.00000
254 19G+3 0.00000 -0.00394 0.00000 -0.00161 0.00000
255 19G-3 -0.00700 0.00000 -0.00334 0.00000 0.00021
256 19G+4 0.00497 0.00000 0.00253 0.00000 0.00161
257 19G-4 0.00000 -0.00311 0.00000 -0.00346 0.00000
258 20G 0 -0.00076 0.00000 -0.00088 0.00000 -0.01363
259 20G+1 0.00000 0.01036 0.00000 -0.00499 0.00000
260 20G-1 0.02038 0.00000 0.02877 0.00000 0.00877
261 20G+2 0.00048 0.00000 -0.00998 0.00000 -0.01489
262 20G-2 0.00000 -0.00809 0.00000 -0.00271 0.00000
263 20G+3 0.00000 0.03336 0.00000 0.00605 0.00000
264 20G-3 0.04119 0.00000 0.01980 0.00000 0.00065
265 20G+4 -0.03140 0.00000 -0.01540 0.00000 -0.01464
266 20G-4 0.00000 0.02727 0.00000 0.01979 0.00000
267 21H 0 0.00124 0.00000 -0.00144 0.00000 -0.00353
268 21H+1 0.00000 0.00076 0.00000 0.00025 0.00000
269 21H-1 0.00038 0.00000 0.00230 0.00000 -0.00269
270 21H+2 0.00170 0.00000 -0.00285 0.00000 -0.00372
271 21H-2 0.00000 0.00282 0.00000 0.00011 0.00000
272 21H+3 0.00000 0.00011 0.00000 0.00027 0.00000
273 21H-3 0.00274 0.00000 -0.00093 0.00000 -0.00280
274 21H+4 -0.00184 0.00000 -0.00164 0.00000 -0.00147
275 21H-4 0.00000 0.00256 0.00000 -0.00040 0.00000
276 21H+5 0.00000 -0.00154 0.00000 0.00079 0.00000
277 21H-5 -0.00020 0.00000 -0.00218 0.00000 -0.00233
91 92 93 94 95
(A2)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 3.06968 3.08575 3.09842 3.14807 3.14812
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.01549
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04411
3 3S 0.00000 0.00000 0.00000 0.00000 0.02027
4 4S 0.00000 0.00000 0.00000 0.00000 -0.75265
5 5S 0.00000 0.00000 0.00000 0.00000 2.88762
6 6S 0.00000 0.00000 0.00000 0.00000 -2.15848
7 7S 0.00000 0.00000 0.00000 0.00000 -0.29334
8 8PX 0.00000 0.00000 0.00000 -0.07460 0.00000
9 8PY 0.00000 -0.03979 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01038
11 9PX 0.00000 0.00000 0.00000 0.25476 0.00000
12 9PY 0.00000 0.02665 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.06069
14 10PX 0.00000 0.00000 0.00000 0.59809 0.00000
15 10PY 0.00000 -0.54840 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.26993
17 11PX 0.00000 0.00000 0.00000 0.29471 0.00000
18 11PY 0.00000 3.91402 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.97282
20 12PX 0.00000 0.00000 0.00000 2.30010 0.00000
21 12PY 0.00000 4.05829 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 2.61484
23 13PX 0.00000 0.00000 0.00000 -0.34361 0.00000
24 13PY 0.00000 -0.02439 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.22399
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.46057
27 14D+1 0.00000 0.00000 0.00000 -0.43133 0.00000
28 14D-1 0.00000 0.31976 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.09621
30 14D-2 -0.08578 0.00000 -0.18935 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.78434
32 15D+1 0.00000 0.00000 0.00000 -0.84110 0.00000
33 15D-1 0.00000 -1.42114 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.61294
35 15D-2 -0.79256 0.00000 -0.13033 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.42676
37 16D+1 0.00000 0.00000 0.00000 0.03087 0.00000
38 16D-1 0.00000 0.29504 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.01547
40 16D-2 -0.45582 0.00000 -0.09629 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.03070
42 17D+1 0.00000 0.00000 0.00000 -0.04560 0.00000
43 17D-1 0.00000 0.04665 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00958
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260 20G-1 0.00000 -0.01649 0.00000 0.00000 -0.02678
261 20G+2 0.00000 -0.06754 0.00000 0.00000 0.03183
262 20G-2 -0.01081 0.00000 -0.02637 -0.01928 0.00000
263 20G+3 0.02702 0.00000 0.01088 0.04682 0.00000
264 20G-3 0.00000 -0.03878 0.00000 0.00000 0.01908
265 20G+4 0.00000 -0.00251 0.00000 0.00000 0.00191
266 20G-4 0.01343 0.00000 -0.01614 0.04460 0.00000
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268 21H+1 0.00104 0.00000 0.00134 0.00175 0.00000
269 21H-1 0.00000 -0.00667 0.00000 0.00000 0.00095
270 21H+2 0.00000 0.00008 0.00000 0.00000 0.00196
271 21H-2 0.00152 0.00000 -0.00146 -0.00020 0.00000
272 21H+3 0.00247 0.00000 0.00398 0.00521 0.00000
273 21H-3 0.00000 -0.00525 0.00000 0.00000 0.00328
274 21H+4 0.00000 0.00279 0.00000 0.00000 -0.00221
275 21H-4 0.00513 0.00000 0.00098 0.00673 0.00000
276 21H+5 -0.00298 0.00000 0.00166 -0.00416 0.00000
277 21H-5 0.00000 0.00020 0.00000 0.00000 -0.00009
96 97 98 99 100
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 3.16362 3.16726 3.24084 3.25724 3.31751
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28 14D-1 0.00000 0.09686 0.00000 -0.16854 0.00000
29 14D+2 0.96996 0.00000 0.22153 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 -0.68596 0.00000 -1.73704 0.00000
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62 20F-1 0.00000 0.11647 0.00000 0.13773 0.00000
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66 20F-3 0.00000 0.06621 0.00000 0.13471 0.00000
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69 21G-1 0.00000 1.45808 0.00000 0.29984 0.00000
70 21G+2 -0.28920 0.00000 -0.02391 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.01021
73 21G-3 0.00000 -0.33665 0.00000 0.46949 0.00000
74 21G+4 0.33483 0.00000 -0.04857 0.00000 0.00000
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 -0.10624 0.00000 0.05282 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.06256
82 22G-3 0.00000 0.01097 0.00000 0.01731 0.00000
83 22G+4 -0.04581 0.00000 -0.04672 0.00000 0.00000
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.06660
91 23H-3 0.00000 0.04200 0.00000 0.05773 0.00000
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95 23H-5 0.00000 0.03388 0.00000 0.13509 0.00000
96 2 O 1S 0.01985 -0.00650 0.01621 -0.01750 0.00000
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277 21H-5 -0.00449 -0.00434 0.00030 0.00149 0.00000
101 102 103 104 105
(B2)--V (A2)--V (A1)--V (B1)--V (A2)--V
Eigenvalues -- 3.32832 3.37941 3.39611 3.49837 3.50364
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148 17F-2 0.00000 -0.07154 0.00000 0.01489 0.04582
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162 19G-2 0.00000 -0.00093 0.00000 -0.00336 0.00255
163 19G+3 0.00000 -0.01079 0.00000 -0.00792 0.00541
164 19G-3 0.00983 0.00000 0.00771 0.00000 0.00000
165 19G+4 0.00598 0.00000 0.00255 0.00000 0.00000
166 19G-4 0.00000 0.01092 0.00000 0.00356 0.00338
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173 20G-3 -0.06570 0.00000 -0.04130 0.00000 0.00000
174 20G+4 -0.04371 0.00000 -0.01261 0.00000 0.00000
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179 21H+2 -0.00445 0.00000 -0.00035 0.00000 0.00000
180 21H-2 0.00000 -0.00329 0.00000 -0.00273 -0.00233
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184 21H-4 0.00000 -0.01068 0.00000 -0.00662 0.00153
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238 17F+2 0.04455 0.00000 -0.06032 0.00000 0.00000
239 17F-2 0.00000 -0.07154 0.00000 -0.01489 0.04582
240 17F+3 0.00000 0.08790 0.00000 -0.10525 0.07209
241 17F-3 0.01381 0.00000 -0.01237 0.00000 0.00000
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245 18F+2 -0.45663 0.00000 0.37154 0.00000 0.00000
246 18F-2 0.00000 0.65015 0.00000 0.01305 -0.39188
247 18F+3 0.00000 -0.82759 0.00000 0.84723 -0.51535
248 18F-3 -0.30053 0.00000 0.03591 0.00000 0.00000
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251 19G-1 0.00887 0.00000 -0.00421 0.00000 0.00000
252 19G+2 -0.00003 0.00000 -0.00672 0.00000 0.00000
253 19G-2 0.00000 -0.00093 0.00000 0.00336 0.00255
254 19G+3 0.00000 0.01079 0.00000 -0.00792 -0.00541
255 19G-3 0.00983 0.00000 -0.00771 0.00000 0.00000
256 19G+4 -0.00598 0.00000 0.00255 0.00000 0.00000
257 19G-4 0.00000 0.01092 0.00000 -0.00356 0.00338
258 20G 0 -0.01216 0.00000 0.03551 0.00000 0.00000
259 20G+1 0.00000 -0.00936 0.00000 0.02275 0.01190
260 20G-1 -0.06011 0.00000 0.01986 0.00000 0.00000
261 20G+2 0.00286 0.00000 0.03844 0.00000 0.00000
262 20G-2 0.00000 0.00641 0.00000 -0.02530 -0.01606
263 20G+3 0.00000 -0.07131 0.00000 0.05221 0.03414
264 20G-3 -0.06570 0.00000 0.04130 0.00000 0.00000
265 20G+4 0.04371 0.00000 -0.01261 0.00000 0.00000
266 20G-4 0.00000 -0.07461 0.00000 0.02054 -0.02079
267 21H 0 0.00261 0.00000 0.00022 0.00000 0.00000
268 21H+1 0.00000 -0.00201 0.00000 0.00081 0.00092
269 21H-1 -0.00426 0.00000 0.00328 0.00000 0.00000
270 21H+2 0.00445 0.00000 -0.00035 0.00000 0.00000
271 21H-2 0.00000 -0.00329 0.00000 0.00273 -0.00233
272 21H+3 0.00000 -0.00446 0.00000 0.00101 0.00478
273 21H-3 -0.00194 0.00000 0.00312 0.00000 0.00000
274 21H+4 0.00405 0.00000 -0.00308 0.00000 0.00000
275 21H-4 0.00000 -0.01068 0.00000 0.00662 0.00153
276 21H+5 0.00000 0.00706 0.00000 -0.00635 0.00179
277 21H-5 0.00137 0.00000 -0.00113 0.00000 0.00000
106 107 108 109 110
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 3.50829 3.56106 3.59075 3.62256 3.79495
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6 6S 6.92857 0.00000 0.00000 0.00000 1.89648
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21 12PY 0.00000 10.68631 0.00000 6.82075 0.00000
22 12PZ -3.12887 0.00000 0.00000 0.00000 0.45654
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 1.11460 0.00000 0.00000
33 15D-1 0.00000 1.44895 0.00000 -2.99940 0.00000
34 15D+2 -2.32492 0.00000 0.00000 0.00000 -0.44905
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.21507 0.00000 0.81322 0.00000
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52 18F-3 0.00000 -0.91005 0.00000 -0.38286 0.00000
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55 19F-1 0.00000 -1.99202 0.00000 0.50627 0.00000
56 19F+2 0.96173 0.00000 0.00000 0.00000 0.41936
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.27521 0.00000 0.00000
59 19F-3 0.00000 -0.81594 0.00000 -0.54445 0.00000
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61 20F+1 0.00000 0.00000 0.00902 0.00000 0.00000
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63 20F+2 -0.14022 0.00000 0.00000 0.00000 -0.00627
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 -0.03430 0.00000 0.00000
66 20F-3 0.00000 0.17883 0.00000 0.12104 0.00000
67 21G 0 -0.41410 0.00000 0.00000 0.00000 -0.96784
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69 21G-1 0.00000 -0.12515 0.00000 0.83079 0.00000
70 21G+2 -0.55004 0.00000 0.00000 0.00000 -0.64611
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 -0.55939 0.00000 0.00000
73 21G-3 0.00000 0.31001 0.00000 0.62119 0.00000
74 21G+4 0.24528 0.00000 0.00000 0.00000 -0.65474
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.09454 0.00000 0.00000
82 22G-3 0.00000 0.01155 0.00000 0.08798 0.00000
83 22G+4 0.05341 0.00000 0.00000 0.00000 0.08656
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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97 2S 0.00381 0.03189 0.00000 0.00999 -0.02086
98 3S -0.13059 -0.24029 0.00000 -0.13095 0.00602
99 4S 0.97015 1.39301 0.00000 1.08377 0.02583
100 5S -3.44059 -4.19859 0.00000 -3.94518 -1.44913
101 6S -1.66633 -3.32851 0.00000 -3.47395 -0.15832
102 7PX 0.00000 0.00000 0.01067 0.00000 0.00000
103 7PY 0.02706 -0.00995 0.00000 -0.00032 0.05391
104 7PZ -0.00096 0.00193 0.00000 -0.03281 0.03314
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120 12D+2 0.01640 0.00485 0.00000 -0.00453 0.01312
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123 13D+1 0.00000 0.00000 -0.03584 0.00000 0.00000
124 13D-1 -0.02075 0.01248 0.00000 -0.10556 0.01990
125 13D+2 -0.05818 -0.00260 0.00000 -0.01298 -0.06119
126 13D-2 0.00000 0.00000 0.07006 0.00000 0.00000
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130 14D+2 0.52486 0.21413 0.00000 0.06440 0.38646
131 14D-2 0.00000 0.00000 -0.60756 0.00000 0.00000
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133 15D+1 0.00000 0.00000 -0.17680 0.00000 0.00000
134 15D-1 0.58498 -0.40142 0.00000 -0.38272 1.12988
135 15D+2 -0.04313 -1.26626 0.00000 0.81042 -0.82892
136 15D-2 0.00000 0.00000 0.33814 0.00000 0.00000
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146 17F-1 -0.04477 -0.07007 0.00000 0.05201 -0.06054
147 17F+2 0.00671 0.04494 0.00000 0.02960 -0.05648
148 17F-2 0.00000 0.00000 -0.02837 0.00000 0.00000
149 17F+3 0.00000 0.00000 -0.02492 0.00000 0.00000
150 17F-3 -0.01983 -0.07658 0.00000 -0.00875 -0.09737
151 18F 0 0.00647 -0.65594 0.00000 0.44164 0.74986
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155 18F-2 0.00000 0.00000 0.14207 0.00000 0.00000
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158 19G 0 -0.00082 -0.00038 0.00000 0.00598 -0.00183
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160 19G-1 -0.00241 -0.00795 0.00000 0.00489 -0.00476
161 19G+2 -0.00050 -0.00115 0.00000 0.00810 -0.00245
162 19G-2 0.00000 0.00000 -0.00045 0.00000 0.00000
163 19G+3 0.00000 0.00000 0.00002 0.00000 0.00000
164 19G-3 -0.00224 -0.00792 0.00000 -0.00151 -0.00169
165 19G+4 -0.00482 -0.00412 0.00000 -0.00172 -0.00200
166 19G-4 0.00000 0.00000 0.00118 0.00000 0.00000
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168 20G+1 0.00000 0.00000 0.00862 0.00000 0.00000
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170 20G+2 0.00763 0.01417 0.00000 -0.04624 0.01107
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172 20G+3 0.00000 0.00000 -0.00768 0.00000 0.00000
173 20G-3 0.00126 0.05047 0.00000 -0.00978 0.01058
174 20G+4 0.02256 0.03045 0.00000 -0.00318 0.00617
175 20G-4 0.00000 0.00000 -0.00171 0.00000 0.00000
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177 21H+1 0.00000 0.00000 0.00091 0.00000 0.00000
178 21H-1 -0.00038 0.00145 0.00000 -0.00134 -0.00591
179 21H+2 0.00406 0.00528 0.00000 -0.00883 0.00360
180 21H-2 0.00000 0.00000 0.00055 0.00000 0.00000
181 21H+3 0.00000 0.00000 0.00238 0.00000 0.00000
182 21H-3 -0.00288 -0.00176 0.00000 0.00310 -0.00479
183 21H+4 -0.00045 0.00276 0.00000 -0.00297 0.00189
184 21H-4 0.00000 0.00000 -0.00233 0.00000 0.00000
185 21H+5 0.00000 0.00000 -0.00158 0.00000 0.00000
186 21H-5 -0.00064 -0.00260 0.00000 0.00230 -0.00450
187 3 O 1S -0.01411 0.04247 0.00000 0.01595 0.01136
188 2S 0.00381 -0.03189 0.00000 -0.00999 -0.02086
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261 20G+2 0.00763 -0.01417 0.00000 0.04624 0.01107
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264 20G-3 -0.00126 0.05047 0.00000 -0.00978 -0.01058
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270 21H+2 0.00406 -0.00528 0.00000 0.00883 0.00360
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275 21H-4 0.00000 0.00000 0.00233 0.00000 0.00000
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277 21H-5 0.00064 -0.00260 0.00000 0.00230 0.00450
111 112 113 114 115
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
Eigenvalues -- 4.02035 4.25891 4.55932 4.56329 4.61354
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238 17F+2 -0.04467 0.07153 0.00000 -0.08523 0.00000
239 17F-2 0.00000 0.00000 -0.07538 0.00000 -0.09321
240 17F+3 0.00000 0.00000 0.09207 0.00000 0.07977
241 17F-3 -0.04810 0.05262 0.00000 0.00177 0.00000
242 18F 0 0.47612 -0.51495 0.00000 -0.00692 0.00000
243 18F+1 0.00000 0.00000 0.11948 0.00000 0.06675
244 18F-1 -0.30888 -0.27504 0.00000 -1.25262 0.00000
245 18F+2 0.81729 -0.92016 0.00000 0.30403 0.00000
246 18F-2 0.00000 0.00000 1.01692 0.00000 0.92751
247 18F+3 0.00000 0.00000 -1.06604 0.00000 -0.95058
248 18F-3 0.53449 -0.88512 0.00000 -0.35450 0.00000
249 19G 0 0.00008 0.00322 0.00000 0.00365 0.00000
250 19G+1 0.00000 0.00000 0.00461 0.00000 -0.00508
251 19G-1 0.00097 -0.00133 0.00000 0.00074 0.00000
252 19G+2 -0.00250 -0.00319 0.00000 -0.00091 0.00000
253 19G-2 0.00000 0.00000 -0.00387 0.00000 0.00272
254 19G+3 0.00000 0.00000 0.00275 0.00000 0.00171
255 19G-3 0.00245 -0.00076 0.00000 -0.00118 0.00000
256 19G+4 -0.00220 -0.00487 0.00000 -0.00801 0.00000
257 19G-4 0.00000 0.00000 0.00546 0.00000 -0.00095
258 20G 0 0.01088 -0.02373 0.00000 -0.03947 0.00000
259 20G+1 0.00000 0.00000 -0.03407 0.00000 0.03819
260 20G-1 -0.00217 0.00130 0.00000 -0.01464 0.00000
261 20G+2 0.03175 0.02353 0.00000 -0.01025 0.00000
262 20G-2 0.00000 0.00000 0.02710 0.00000 -0.02295
263 20G+3 0.00000 0.00000 -0.02139 0.00000 -0.00216
264 20G-3 -0.00384 -0.00374 0.00000 -0.01711 0.00000
265 20G+4 0.01385 0.04523 0.00000 0.07291 0.00000
266 20G-4 0.00000 0.00000 -0.03752 0.00000 0.01242
267 21H 0 0.00082 0.00109 0.00000 0.00579 0.00000
268 21H+1 0.00000 0.00000 -0.00325 0.00000 -0.00044
269 21H-1 0.00572 -0.00372 0.00000 0.00142 0.00000
270 21H+2 0.00004 0.00320 0.00000 0.00702 0.00000
271 21H-2 0.00000 0.00000 -0.00079 0.00000 -0.00295
272 21H+3 0.00000 0.00000 -0.00687 0.00000 -0.00289
273 21H-3 0.00440 -0.00400 0.00000 0.00505 0.00000
274 21H+4 -0.00398 0.00845 0.00000 0.00205 0.00000
275 21H-4 0.00000 0.00000 -0.01106 0.00000 -0.00812
276 21H+5 0.00000 0.00000 0.00852 0.00000 0.00429
277 21H-5 -0.00253 0.00516 0.00000 0.00413 0.00000
116 117 118 119 120
(A1)--V (A2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 4.66685 4.87695 4.88265 4.89872 4.90364
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2 2S -0.01708 0.00000 -0.02442 0.00000 0.00000
3 3S -0.02251 0.00000 0.08652 0.00000 0.00000
4 4S 0.01687 0.00000 0.05450 0.00000 0.00000
5 5S -4.25267 0.00000 -5.41725 0.00000 0.00000
6 6S 14.96872 0.00000 21.95153 0.00000 0.00000
7 7S 3.28426 0.00000 5.23436 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.02681
10 8PZ 0.01580 0.00000 -0.06164 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.06292 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.31273
13 9PZ -0.04633 0.00000 0.47666 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.39832 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 -2.20529
16 10PZ -0.04414 0.00000 2.84080 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 -0.71348 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 6.21937
19 11PZ -0.91412 0.00000 -6.20041 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 -1.85763 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 8.63007
22 12PZ -1.75174 0.00000 -8.49116 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.25868 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.68999
25 13PZ -0.17096 0.00000 -0.54937 0.00000 0.00000
26 14D 0 -2.53488 0.00000 0.67120 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.71134 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 -3.34878
29 14D+2 -3.58755 0.00000 -2.70577 0.00000 0.00000
30 14D-2 0.00000 -1.36249 0.00000 0.00000 0.00000
31 15D 0 -3.58961 0.00000 0.73900 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.75102 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 -4.03792
34 15D+2 -4.80460 0.00000 -3.10276 0.00000 0.00000
35 15D-2 0.00000 -1.10595 0.00000 0.00000 0.00000
36 16D 0 1.14726 0.00000 -0.34670 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 -0.20206 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.66768
39 16D+2 1.30319 0.00000 0.43912 0.00000 0.00000
40 16D-2 0.00000 0.26710 0.00000 0.00000 0.00000
41 17D 0 0.04351 0.00000 -0.02471 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 -0.02051 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00535
44 17D+2 0.04130 0.00000 0.00422 0.00000 0.00000
45 17D-2 0.00000 0.00506 0.00000 0.00000 0.00000
46 18F 0 0.65353 0.00000 0.60098 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 -0.14341 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00424
49 18F+2 0.38652 0.00000 1.23532 0.00000 0.00000
50 18F-2 0.00000 0.58443 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.64713 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.24970
53 19F 0 1.12484 0.00000 0.69955 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.07145 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 1.85350
56 19F+2 1.02399 0.00000 1.87632 0.00000 0.00000
57 19F-2 0.00000 1.04754 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.63706 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.99345
60 20F 0 -0.11343 0.00000 0.17037 0.00000 0.00000
61 20F+1 0.00000 0.00000 0.00000 -0.10030 0.00000
62 20F-1 0.00000 0.00000 0.00000 0.00000 -1.09815
63 20F+2 -0.11682 0.00000 -0.08795 0.00000 0.00000
64 20F-2 0.00000 -0.62774 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 -0.18863 0.00000
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.24611
67 21G 0 0.52264 0.00000 -0.71457 0.00000 0.00000
68 21G+1 0.00000 0.00000 0.00000 -0.03779 0.00000
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.04200
70 21G+2 0.91285 0.00000 -0.93228 0.00000 0.00000
71 21G-2 0.00000 -0.19370 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.00000 -0.25622 0.00000
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.39645
74 21G+4 0.80219 0.00000 -0.05277 0.00000 0.00000
75 21G-4 0.00000 0.17720 0.00000 0.00000 0.00000
76 22G 0 -0.09815 0.00000 0.08233 0.00000 0.00000
77 22G+1 0.00000 0.00000 0.00000 -0.02283 0.00000
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.07288
79 22G+2 -0.11515 0.00000 0.10267 0.00000 0.00000
80 22G-2 0.00000 -0.04276 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 -0.23006 0.00000
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.01122
83 22G+4 -0.03612 0.00000 0.02116 0.00000 0.00000
84 22G-4 0.00000 0.20989 0.00000 0.00000 0.00000
85 23H 0 -0.01604 0.00000 -0.25451 0.00000 0.00000
86 23H+1 0.00000 0.00000 0.00000 0.23803 0.00000
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.11399
88 23H+2 -0.01460 0.00000 -0.05607 0.00000 0.00000
89 23H-2 0.00000 -0.09385 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 0.18150 0.00000
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.04594
92 23H+4 -0.04295 0.00000 -0.02699 0.00000 0.00000
93 23H-4 0.00000 -0.31452 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.00000 0.00000 -0.24419 0.00000
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.10725
96 2 O 1S -0.02474 0.00000 -0.04154 0.00000 -0.02998
97 2S -0.00511 0.00000 0.01389 0.00000 0.00726
98 3S -0.30190 0.00000 -0.39614 0.00000 -0.30904
99 4S 1.97291 0.00000 2.65523 0.00000 2.10939
100 5S -4.51556 0.00000 -5.92076 0.00000 -4.42574
101 6S -5.79367 0.00000 -9.27841 0.00000 -7.42127
102 7PX 0.00000 0.12013 0.00000 0.12247 0.00000
103 7PY 0.05351 0.00000 0.04610 0.00000 0.07339
104 7PZ -0.03213 0.00000 -0.06541 0.00000 0.00678
105 8PX 0.00000 0.99827 0.00000 1.04654 0.00000
106 8PY 0.10954 0.00000 0.20975 0.00000 0.37447
107 8PZ -0.16677 0.00000 -0.36214 0.00000 0.14381
108 9PX 0.00000 -1.76656 0.00000 -1.89353 0.00000
109 9PY 0.13478 0.00000 -0.49821 0.00000 -0.67510
110 9PZ 0.47984 0.00000 0.50062 0.00000 -0.20603
111 10PX 0.00000 2.46341 0.00000 2.52565 0.00000
112 10PY 2.89423 0.00000 7.93807 0.00000 6.04811
113 10PZ -5.53272 0.00000 -2.86163 0.00000 -2.41452
114 11PX 0.00000 -0.12781 0.00000 -0.25041 0.00000
115 11PY 0.37255 0.00000 1.04852 0.00000 0.67401
116 11PZ -0.57736 0.00000 -0.21925 0.00000 -0.59254
117 12D 0 -0.01280 0.00000 0.00710 0.00000 0.00680
118 12D+1 0.00000 0.00650 0.00000 0.00631 0.00000
119 12D-1 0.02352 0.00000 0.02222 0.00000 0.01499
120 12D+2 0.00763 0.00000 0.01762 0.00000 0.01695
121 12D-2 0.00000 -0.01123 0.00000 -0.01155 0.00000
122 13D 0 0.01324 0.00000 0.00121 0.00000 -0.04562
123 13D+1 0.00000 -0.03922 0.00000 -0.03062 0.00000
124 13D-1 -0.09585 0.00000 -0.10419 0.00000 -0.06511
125 13D+2 -0.06722 0.00000 -0.06410 0.00000 -0.08380
126 13D-2 0.00000 0.06165 0.00000 0.05475 0.00000
127 14D 0 -0.30136 0.00000 0.24653 0.00000 0.20419
128 14D+1 0.00000 0.09628 0.00000 0.10160 0.00000
129 14D-1 0.70730 0.00000 0.61638 0.00000 0.46112
130 14D+2 0.29469 0.00000 0.54210 0.00000 0.56276
131 14D-2 0.00000 -0.19426 0.00000 -0.16647 0.00000
132 15D 0 -1.50376 0.00000 1.28873 0.00000 0.58999
133 15D+1 0.00000 0.43815 0.00000 0.46397 0.00000
134 15D-1 2.18032 0.00000 1.28170 0.00000 1.32422
135 15D+2 -0.01089 0.00000 2.15167 0.00000 1.44613
136 15D-2 0.00000 -0.83982 0.00000 -0.82746 0.00000
137 16F 0 -0.01015 0.00000 0.00015 0.00000 -0.00890
138 16F+1 0.00000 0.00089 0.00000 -0.00396 0.00000
139 16F-1 0.00792 0.00000 -0.00946 0.00000 0.01313
140 16F+2 -0.01071 0.00000 -0.01156 0.00000 -0.00995
141 16F-2 0.00000 0.00622 0.00000 0.00308 0.00000
142 16F+3 0.00000 0.01006 0.00000 0.00187 0.00000
143 16F-3 0.01544 0.00000 0.00366 0.00000 0.02013
144 17F 0 0.05763 0.00000 -0.00585 0.00000 0.04543
145 17F+1 0.00000 -0.01229 0.00000 0.02317 0.00000
146 17F-1 -0.04891 0.00000 0.03850 0.00000 -0.07847
147 17F+2 0.05825 0.00000 0.05362 0.00000 0.05170
148 17F-2 0.00000 -0.02269 0.00000 -0.00341 0.00000
149 17F+3 0.00000 -0.04357 0.00000 0.00530 0.00000
150 17F-3 -0.08284 0.00000 -0.02238 0.00000 -0.11749
151 18F 0 -0.10566 0.00000 0.50498 0.00000 0.28019
152 18F+1 0.00000 -0.04671 0.00000 0.03782 0.00000
153 18F-1 1.09915 0.00000 -0.43330 0.00000 -0.05816
154 18F+2 0.44168 0.00000 0.40779 0.00000 0.39147
155 18F-2 0.00000 -0.27108 0.00000 -0.27420 0.00000
156 18F+3 0.00000 -0.27359 0.00000 -0.34376 0.00000
157 18F-3 0.26158 0.00000 -0.50635 0.00000 -0.35292
158 19G 0 -0.00780 0.00000 -0.00194 0.00000 0.00241
159 19G+1 0.00000 -0.00058 0.00000 0.00511 0.00000
160 19G-1 -0.00233 0.00000 0.00348 0.00000 0.01557
161 19G+2 -0.00648 0.00000 -0.00604 0.00000 0.00537
162 19G-2 0.00000 0.00051 0.00000 0.00862 0.00000
163 19G+3 0.00000 0.01188 0.00000 0.00598 0.00000
164 19G-3 0.00486 0.00000 0.01625 0.00000 0.01218
165 19G+4 0.00520 0.00000 0.00163 0.00000 0.01607
166 19G-4 0.00000 -0.01364 0.00000 -0.00663 0.00000
167 20G 0 0.07553 0.00000 0.02402 0.00000 -0.02354
168 20G+1 0.00000 -0.00075 0.00000 -0.03693 0.00000
169 20G-1 0.00177 0.00000 -0.03643 0.00000 -0.15814
170 20G+2 0.06966 0.00000 0.06133 0.00000 -0.05459
171 20G-2 0.00000 -0.00563 0.00000 -0.06999 0.00000
172 20G+3 0.00000 -0.10669 0.00000 -0.05260 0.00000
173 20G-3 -0.06849 0.00000 -0.14677 0.00000 -0.13094
174 20G+4 -0.05773 0.00000 -0.02477 0.00000 -0.16254
175 20G-4 0.00000 0.12169 0.00000 0.05212 0.00000
176 21H 0 0.00816 0.00000 -0.00188 0.00000 -0.00464
177 21H+1 0.00000 -0.00183 0.00000 -0.00329 0.00000
178 21H-1 -0.00558 0.00000 -0.00526 0.00000 -0.00432
179 21H+2 0.00915 0.00000 -0.00452 0.00000 -0.00680
180 21H-2 0.00000 0.00398 0.00000 0.00104 0.00000
181 21H+3 0.00000 -0.00431 0.00000 -0.00590 0.00000
182 21H-3 -0.00927 0.00000 -0.00416 0.00000 -0.00184
183 21H+4 -0.00180 0.00000 -0.00701 0.00000 -0.00840
184 21H-4 0.00000 0.01147 0.00000 0.00917 0.00000
185 21H+5 0.00000 0.00744 0.00000 0.00793 0.00000
186 21H-5 -0.00148 0.00000 0.00185 0.00000 0.00648
187 3 O 1S -0.02474 0.00000 -0.04154 0.00000 0.02998
188 2S -0.00511 0.00000 0.01389 0.00000 -0.00726
189 3S -0.30190 0.00000 -0.39614 0.00000 0.30904
190 4S 1.97291 0.00000 2.65523 0.00000 -2.10939
191 5S -4.51556 0.00000 -5.92076 0.00000 4.42574
192 6S -5.79367 0.00000 -9.27841 0.00000 7.42127
193 7PX 0.00000 -0.12013 0.00000 0.12247 0.00000
194 7PY -0.05351 0.00000 -0.04610 0.00000 0.07339
195 7PZ -0.03213 0.00000 -0.06541 0.00000 -0.00678
196 8PX 0.00000 -0.99827 0.00000 1.04654 0.00000
197 8PY -0.10954 0.00000 -0.20975 0.00000 0.37447
198 8PZ -0.16677 0.00000 -0.36214 0.00000 -0.14381
199 9PX 0.00000 1.76656 0.00000 -1.89353 0.00000
200 9PY -0.13478 0.00000 0.49821 0.00000 -0.67510
201 9PZ 0.47984 0.00000 0.50062 0.00000 0.20603
202 10PX 0.00000 -2.46341 0.00000 2.52565 0.00000
203 10PY -2.89423 0.00000 -7.93807 0.00000 6.04811
204 10PZ -5.53272 0.00000 -2.86163 0.00000 2.41452
205 11PX 0.00000 0.12781 0.00000 -0.25041 0.00000
206 11PY -0.37255 0.00000 -1.04852 0.00000 0.67401
207 11PZ -0.57736 0.00000 -0.21925 0.00000 0.59254
208 12D 0 -0.01280 0.00000 0.00710 0.00000 -0.00680
209 12D+1 0.00000 -0.00650 0.00000 0.00631 0.00000
210 12D-1 -0.02352 0.00000 -0.02222 0.00000 0.01499
211 12D+2 0.00763 0.00000 0.01762 0.00000 -0.01695
212 12D-2 0.00000 -0.01123 0.00000 0.01155 0.00000
213 13D 0 0.01324 0.00000 0.00121 0.00000 0.04562
214 13D+1 0.00000 0.03922 0.00000 -0.03062 0.00000
215 13D-1 0.09585 0.00000 0.10419 0.00000 -0.06511
216 13D+2 -0.06722 0.00000 -0.06410 0.00000 0.08380
217 13D-2 0.00000 0.06165 0.00000 -0.05475 0.00000
218 14D 0 -0.30136 0.00000 0.24653 0.00000 -0.20419
219 14D+1 0.00000 -0.09628 0.00000 0.10160 0.00000
220 14D-1 -0.70730 0.00000 -0.61638 0.00000 0.46112
221 14D+2 0.29469 0.00000 0.54210 0.00000 -0.56276
222 14D-2 0.00000 -0.19426 0.00000 0.16647 0.00000
223 15D 0 -1.50376 0.00000 1.28873 0.00000 -0.58999
224 15D+1 0.00000 -0.43815 0.00000 0.46397 0.00000
225 15D-1 -2.18032 0.00000 -1.28170 0.00000 1.32422
226 15D+2 -0.01089 0.00000 2.15167 0.00000 -1.44613
227 15D-2 0.00000 -0.83982 0.00000 0.82746 0.00000
228 16F 0 -0.01015 0.00000 0.00015 0.00000 0.00890
229 16F+1 0.00000 -0.00089 0.00000 -0.00396 0.00000
230 16F-1 -0.00792 0.00000 0.00946 0.00000 0.01313
231 16F+2 -0.01071 0.00000 -0.01156 0.00000 0.00995
232 16F-2 0.00000 0.00622 0.00000 -0.00308 0.00000
233 16F+3 0.00000 -0.01006 0.00000 0.00187 0.00000
234 16F-3 -0.01544 0.00000 -0.00366 0.00000 0.02013
235 17F 0 0.05763 0.00000 -0.00585 0.00000 -0.04543
236 17F+1 0.00000 0.01229 0.00000 0.02317 0.00000
237 17F-1 0.04891 0.00000 -0.03850 0.00000 -0.07847
238 17F+2 0.05825 0.00000 0.05362 0.00000 -0.05170
239 17F-2 0.00000 -0.02269 0.00000 0.00341 0.00000
240 17F+3 0.00000 0.04357 0.00000 0.00530 0.00000
241 17F-3 0.08284 0.00000 0.02238 0.00000 -0.11749
242 18F 0 -0.10566 0.00000 0.50498 0.00000 -0.28019
243 18F+1 0.00000 0.04671 0.00000 0.03782 0.00000
244 18F-1 -1.09915 0.00000 0.43330 0.00000 -0.05816
245 18F+2 0.44168 0.00000 0.40779 0.00000 -0.39147
246 18F-2 0.00000 -0.27108 0.00000 0.27420 0.00000
247 18F+3 0.00000 0.27359 0.00000 -0.34376 0.00000
248 18F-3 -0.26158 0.00000 0.50635 0.00000 -0.35292
249 19G 0 -0.00780 0.00000 -0.00194 0.00000 -0.00241
250 19G+1 0.00000 0.00058 0.00000 0.00511 0.00000
251 19G-1 0.00233 0.00000 -0.00348 0.00000 0.01557
252 19G+2 -0.00648 0.00000 -0.00604 0.00000 -0.00537
253 19G-2 0.00000 0.00051 0.00000 -0.00862 0.00000
254 19G+3 0.00000 -0.01188 0.00000 0.00598 0.00000
255 19G-3 -0.00486 0.00000 -0.01625 0.00000 0.01218
256 19G+4 0.00520 0.00000 0.00163 0.00000 -0.01607
257 19G-4 0.00000 -0.01364 0.00000 0.00663 0.00000
258 20G 0 0.07553 0.00000 0.02402 0.00000 0.02354
259 20G+1 0.00000 0.00075 0.00000 -0.03693 0.00000
260 20G-1 -0.00177 0.00000 0.03643 0.00000 -0.15814
261 20G+2 0.06966 0.00000 0.06133 0.00000 0.05459
262 20G-2 0.00000 -0.00563 0.00000 0.06999 0.00000
263 20G+3 0.00000 0.10669 0.00000 -0.05260 0.00000
264 20G-3 0.06849 0.00000 0.14677 0.00000 -0.13094
265 20G+4 -0.05773 0.00000 -0.02477 0.00000 0.16254
266 20G-4 0.00000 0.12169 0.00000 -0.05212 0.00000
267 21H 0 0.00816 0.00000 -0.00188 0.00000 0.00464
268 21H+1 0.00000 0.00183 0.00000 -0.00329 0.00000
269 21H-1 0.00558 0.00000 0.00526 0.00000 -0.00432
270 21H+2 0.00915 0.00000 -0.00452 0.00000 0.00680
271 21H-2 0.00000 0.00398 0.00000 -0.00104 0.00000
272 21H+3 0.00000 0.00431 0.00000 -0.00590 0.00000
273 21H-3 0.00927 0.00000 0.00416 0.00000 -0.00184
274 21H+4 -0.00180 0.00000 -0.00701 0.00000 0.00840
275 21H-4 0.00000 0.01147 0.00000 -0.00917 0.00000
276 21H+5 0.00000 -0.00744 0.00000 0.00793 0.00000
277 21H-5 0.00148 0.00000 -0.00185 0.00000 0.00648
121 122 123 124 125
(A2)--V (B1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 4.96134 4.97482 4.98308 4.98538 4.98826
1 1 S 1S 0.00000 0.00000 0.00000 0.01724 0.00000
2 2S 0.00000 0.00000 0.00000 -0.00737 0.00000
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148 17F-2 -0.03748 0.00000 -0.02736 0.00000 0.00000
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155 18F-2 -0.14581 0.00000 -0.00061 0.00000 0.00000
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157 18F-3 0.00000 -0.05974 0.00000 -0.34939 0.42798
158 19G 0 0.00000 -0.00591 0.00000 0.00298 0.01004
159 19G+1 -0.00727 0.00000 -0.00925 0.00000 0.00000
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161 19G+2 0.00000 -0.00483 0.00000 0.00497 -0.00472
162 19G-2 0.01023 0.00000 0.00729 0.00000 0.00000
163 19G+3 -0.00466 0.00000 0.00159 0.00000 0.00000
164 19G-3 0.00000 -0.00212 0.00000 0.00825 -0.00415
165 19G+4 0.00000 -0.00520 0.00000 -0.00240 -0.00098
166 19G-4 -0.01762 0.00000 0.00067 0.00000 0.00000
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170 20G+2 0.00000 0.04693 0.00000 -0.03036 0.04793
171 20G-2 -0.08566 0.00000 -0.07121 0.00000 0.00000
172 20G+3 0.01814 0.00000 -0.01721 0.00000 0.00000
173 20G-3 0.00000 0.02053 0.00000 -0.07526 0.01456
174 20G+4 0.00000 0.05238 0.00000 0.01623 -0.00314
175 20G-4 0.15111 0.00000 -0.00910 0.00000 0.00000
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177 21H+1 -0.00122 0.00000 -0.00053 0.00000 0.00000
178 21H-1 0.00000 -0.00531 0.00000 0.00689 0.00866
179 21H+2 0.00000 -0.00187 0.00000 -0.00739 0.00347
180 21H-2 -0.00167 0.00000 -0.00251 0.00000 0.00000
181 21H+3 -0.00168 0.00000 -0.00415 0.00000 0.00000
182 21H-3 0.00000 -0.00311 0.00000 0.00688 0.00528
183 21H+4 0.00000 -0.00036 0.00000 -0.00281 0.00677
184 21H-4 -0.00133 0.00000 0.00010 0.00000 0.00000
185 21H+5 0.00289 0.00000 -0.00414 0.00000 0.00000
186 21H-5 0.00000 -0.00344 0.00000 0.00278 -0.00204
187 3 O 1S 0.00000 -0.00598 0.00000 -0.00673 -0.03368
188 2S 0.00000 -0.00274 0.00000 0.00731 0.01339
189 3S 0.00000 -0.08041 0.00000 -0.04855 -0.30216
190 4S 0.00000 0.45747 0.00000 0.44977 1.70207
191 5S 0.00000 -0.80406 0.00000 -0.95719 -1.45721
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207 11PZ 0.00000 -0.02481 0.00000 -0.13458 -0.43723
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212 12D-2 -0.00113 0.00000 -0.00086 0.00000 0.00000
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217 13D-2 0.00589 0.00000 -0.00122 0.00000 0.00000
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221 14D+2 0.00000 0.08509 0.00000 0.11280 0.19379
222 14D-2 0.04306 0.00000 -0.03331 0.00000 0.00000
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226 15D+2 0.00000 0.29520 0.00000 1.10570 1.38093
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239 17F-2 0.03748 0.00000 0.02736 0.00000 0.00000
240 17F+3 -0.05941 0.00000 0.00983 0.00000 0.00000
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246 18F-2 0.14581 0.00000 0.00061 0.00000 0.00000
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256 19G+4 0.00000 -0.00520 0.00000 -0.00240 0.00098
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259 20G+1 0.05828 0.00000 0.07548 0.00000 0.00000
260 20G-1 0.00000 0.00949 0.00000 0.06661 0.06615
261 20G+2 0.00000 0.04693 0.00000 -0.03036 -0.04793
262 20G-2 0.08566 0.00000 0.07121 0.00000 0.00000
263 20G+3 0.01814 0.00000 -0.01721 0.00000 0.00000
264 20G-3 0.00000 -0.02053 0.00000 0.07526 0.01456
265 20G+4 0.00000 0.05238 0.00000 0.01623 0.00314
266 20G-4 -0.15111 0.00000 0.00910 0.00000 0.00000
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268 21H+1 -0.00122 0.00000 -0.00053 0.00000 0.00000
269 21H-1 0.00000 0.00531 0.00000 -0.00689 0.00866
270 21H+2 0.00000 -0.00187 0.00000 -0.00739 -0.00347
271 21H-2 0.00167 0.00000 0.00251 0.00000 0.00000
272 21H+3 -0.00168 0.00000 -0.00415 0.00000 0.00000
273 21H-3 0.00000 0.00311 0.00000 -0.00688 0.00528
274 21H+4 0.00000 -0.00036 0.00000 -0.00281 -0.00677
275 21H-4 0.00133 0.00000 -0.00010 0.00000 0.00000
276 21H+5 0.00289 0.00000 -0.00414 0.00000 0.00000
277 21H-5 0.00000 0.00344 0.00000 -0.00278 -0.00204
131 132 133 134 135
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 5.20108 5.25185 5.49428 5.52682 5.58975
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5 5S 0.00000 0.18872 0.00000 0.00000 2.98433
6 6S 0.00000 -1.88879 0.00000 0.00000 -2.17915
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28 14D-1 0.00000 0.00000 0.54059 0.00000 0.00000
29 14D+2 0.00000 0.64148 0.00000 0.00000 1.33281
30 14D-2 -0.16717 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 -0.29384 0.00000
33 15D-1 0.00000 0.00000 -0.29816 0.00000 0.00000
34 15D+2 0.00000 -0.02126 0.00000 0.00000 0.52978
35 15D-2 -0.38464 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.07696 0.00000
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40 16D-2 0.09766 0.00000 0.00000 0.00000 0.00000
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45 17D-2 -0.02559 0.00000 0.00000 0.00000 0.00000
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50 18F-2 -0.13511 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 -0.62497 0.00000
52 18F-3 0.00000 0.00000 -0.55077 0.00000 0.00000
53 19F 0 0.00000 1.49958 0.00000 0.00000 0.38098
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55 19F-1 0.00000 0.00000 0.39640 0.00000 0.00000
56 19F+2 0.00000 1.30110 0.00000 0.00000 0.76697
57 19F-2 0.99621 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 -0.71591 0.00000
59 19F-3 0.00000 0.00000 -0.84294 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.59776 0.00000
62 20F-1 0.00000 0.00000 -0.40359 0.00000 0.00000
63 20F+2 0.00000 -0.84965 0.00000 0.00000 -0.59778
64 20F-2 -0.69180 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 0.33547 0.00000
66 20F-3 0.00000 0.00000 0.56517 0.00000 0.00000
67 21G 0 0.00000 -0.36524 0.00000 0.00000 -0.77199
68 21G+1 0.00000 0.00000 0.00000 0.04938 0.00000
69 21G-1 0.00000 0.00000 0.45216 0.00000 0.00000
70 21G+2 0.00000 -0.42872 0.00000 0.00000 -0.56364
71 21G-2 -0.05960 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.00000 0.50190 0.00000
73 21G-3 0.00000 0.00000 0.19587 0.00000 0.00000
74 21G+4 0.00000 0.04009 0.00000 0.00000 -0.72070
75 21G-4 0.09974 0.00000 0.00000 0.00000 0.00000
76 22G 0 0.00000 0.00450 0.00000 0.00000 0.60173
77 22G+1 0.00000 0.00000 0.00000 0.32516 0.00000
78 22G-1 0.00000 0.00000 -0.41308 0.00000 0.00000
79 22G+2 0.00000 0.16757 0.00000 0.00000 -0.06685
80 22G-2 -0.37122 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 -0.29857 0.00000
82 22G-3 0.00000 0.00000 0.21098 0.00000 0.00000
83 22G+4 0.00000 -0.28795 0.00000 0.00000 0.52761
84 22G-4 -0.23477 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.37476 0.00000 0.00000
88 23H+2 0.00000 -0.19558 0.00000 0.00000 0.21573
89 23H-2 0.60246 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 0.51361 0.00000
91 23H-3 0.00000 0.00000 0.03141 0.00000 0.00000
92 23H+4 0.00000 0.21524 0.00000 0.00000 -0.14908
93 23H-4 -0.03983 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.53416 0.00000 0.00000
96 2 O 1S 0.00000 0.01507 0.00640 0.00000 0.01676
97 2S 0.00000 -0.00348 -0.00840 0.00000 -0.02386
98 3S 0.00000 0.14519 0.02958 0.00000 0.08443
99 4S 0.00000 -0.63333 -0.12367 0.00000 -0.66289
100 5S 0.00000 -0.19596 -0.60858 0.00000 1.24252
101 6S 0.00000 2.10840 -0.09437 0.00000 0.54673
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143 16F-3 0.00000 0.01434 -0.01424 0.00000 -0.00299
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147 17F+2 0.00000 0.12184 0.05895 0.00000 0.08469
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149 17F+3 0.04095 0.00000 0.00000 0.13157 0.00000
150 17F-3 0.00000 -0.12410 0.10152 0.00000 0.02697
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156 18F+3 -0.25992 0.00000 0.00000 -0.07182 0.00000
157 18F-3 0.00000 0.31177 -0.14776 0.00000 -0.00321
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161 19G+2 0.00000 -0.00029 0.00016 0.00000 -0.00108
162 19G-2 0.01443 0.00000 0.00000 0.01368 0.00000
163 19G+3 0.01732 0.00000 0.00000 -0.00514 0.00000
164 19G-3 0.00000 0.00260 -0.00112 0.00000 -0.01006
165 19G+4 0.00000 0.00781 -0.01625 0.00000 -0.00295
166 19G-4 0.01656 0.00000 0.00000 0.00632 0.00000
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171 20G-2 -0.14242 0.00000 0.00000 -0.13840 0.00000
172 20G+3 -0.16190 0.00000 0.00000 0.05502 0.00000
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175 20G-4 -0.13599 0.00000 0.00000 -0.08128 0.00000
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177 21H+1 -0.00069 0.00000 0.00000 0.00407 0.00000
178 21H-1 0.00000 -0.00350 0.00676 0.00000 -0.00518
179 21H+2 0.00000 -0.00138 0.00368 0.00000 -0.00532
180 21H-2 0.00568 0.00000 0.00000 0.00691 0.00000
181 21H+3 0.00320 0.00000 0.00000 0.01282 0.00000
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184 21H-4 0.00162 0.00000 0.00000 -0.00055 0.00000
185 21H+5 0.00285 0.00000 0.00000 0.00595 0.00000
186 21H-5 0.00000 -0.00815 0.00460 0.00000 -0.00059
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188 2S 0.00000 -0.00348 0.00840 0.00000 -0.02386
189 3S 0.00000 0.14519 -0.02958 0.00000 0.08443
190 4S 0.00000 -0.63333 0.12367 0.00000 -0.66289
191 5S 0.00000 -0.19596 0.60858 0.00000 1.24252
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212 12D-2 -0.00235 0.00000 0.00000 0.00274 0.00000
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217 13D-2 -0.00731 0.00000 0.00000 0.00259 0.00000
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222 14D-2 -0.12514 0.00000 0.00000 -0.00516 0.00000
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226 15D+2 0.00000 -0.27589 0.24107 0.00000 0.18864
227 15D-2 -0.24067 0.00000 0.00000 -0.42609 0.00000
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231 16F+2 0.00000 -0.01309 0.00773 0.00000 -0.01029
232 16F-2 0.01989 0.00000 0.00000 -0.00220 0.00000
233 16F+3 0.00634 0.00000 0.00000 -0.01690 0.00000
234 16F-3 0.00000 -0.01434 -0.01424 0.00000 0.00299
235 17F 0 0.00000 0.02331 -0.16660 0.00000 0.17020
236 17F+1 -0.08193 0.00000 0.00000 0.13163 0.00000
237 17F-1 0.00000 -0.05754 0.02366 0.00000 0.08034
238 17F+2 0.00000 0.12184 -0.05895 0.00000 0.08469
239 17F-2 -0.13862 0.00000 0.00000 0.02415 0.00000
240 17F+3 -0.04095 0.00000 0.00000 0.13157 0.00000
241 17F-3 0.00000 0.12410 0.10152 0.00000 -0.02697
242 18F 0 0.00000 0.07371 0.28083 0.00000 0.09646
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245 18F+2 0.00000 -0.18088 0.06096 0.00000 0.02677
246 18F-2 0.11795 0.00000 0.00000 -0.28903 0.00000
247 18F+3 0.25992 0.00000 0.00000 -0.07182 0.00000
248 18F-3 0.00000 -0.31177 -0.14776 0.00000 0.00321
249 19G 0 0.00000 -0.00444 0.01578 0.00000 0.00227
250 19G+1 -0.01467 0.00000 0.00000 -0.02130 0.00000
251 19G-1 0.00000 0.00668 0.01304 0.00000 -0.02633
252 19G+2 0.00000 -0.00029 -0.00016 0.00000 -0.00108
253 19G-2 0.01443 0.00000 0.00000 -0.01368 0.00000
254 19G+3 -0.01732 0.00000 0.00000 -0.00514 0.00000
255 19G-3 0.00000 -0.00260 -0.00112 0.00000 0.01006
256 19G+4 0.00000 0.00781 0.01625 0.00000 -0.00295
257 19G-4 0.01656 0.00000 0.00000 -0.00632 0.00000
258 20G 0 0.00000 0.04571 -0.15679 0.00000 -0.01733
259 20G+1 0.11488 0.00000 0.00000 0.19155 0.00000
260 20G-1 0.00000 -0.04547 -0.13506 0.00000 0.26764
261 20G+2 0.00000 0.02078 -0.01883 0.00000 -0.01491
262 20G-2 -0.14242 0.00000 0.00000 0.13840 0.00000
263 20G+3 0.16190 0.00000 0.00000 0.05502 0.00000
264 20G-3 0.00000 0.05148 0.00519 0.00000 -0.07688
265 20G+4 0.00000 -0.08642 -0.15347 0.00000 0.02760
266 20G-4 -0.13599 0.00000 0.00000 0.08128 0.00000
267 21H 0 0.00000 -0.00092 -0.00339 0.00000 -0.00546
268 21H+1 0.00069 0.00000 0.00000 0.00407 0.00000
269 21H-1 0.00000 0.00350 0.00676 0.00000 0.00518
270 21H+2 0.00000 -0.00138 -0.00368 0.00000 -0.00532
271 21H-2 0.00568 0.00000 0.00000 -0.00691 0.00000
272 21H+3 -0.00320 0.00000 0.00000 0.01282 0.00000
273 21H-3 0.00000 -0.00091 -0.00070 0.00000 0.00113
274 21H+4 0.00000 0.00726 0.00433 0.00000 -0.00085
275 21H-4 0.00162 0.00000 0.00000 0.00055 0.00000
276 21H+5 -0.00285 0.00000 0.00000 0.00595 0.00000
277 21H-5 0.00000 0.00815 0.00460 0.00000 0.00059
136 137 138 139 140
(B1)--V (A1)--V (A2)--V (B2)--V (B2)--V
Eigenvalues -- 5.70831 5.71605 5.73651 5.79312 5.82829
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19 11PZ 0.00000 -0.79187 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 -2.26946 7.90402
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29 14D+2 0.00000 -0.10275 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 -0.51777 0.00000 0.00000
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34 15D+2 0.00000 -0.21660 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 -0.28808 0.00000 0.00000
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37 16D+1 -0.07850 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.10804 0.00000 0.00000 0.00000
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51 18F+3 0.49611 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.82312 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 -0.36957 0.00000 0.00000
58 19F+3 0.62185 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 1.22115 -0.88060
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63 20F+2 0.00000 -0.21459 0.00000 0.00000 0.00000
64 20F-2 0.00000 0.00000 0.18801 0.00000 0.00000
65 20F+3 -0.19450 0.00000 0.00000 0.00000 0.00000
66 20F-3 0.00000 0.00000 0.00000 -0.54056 -0.12420
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68 21G+1 -0.83425 0.00000 0.00000 0.00000 0.00000
69 21G-1 0.00000 0.00000 0.00000 -1.62261 1.82980
70 21G+2 0.00000 -1.18421 0.00000 0.00000 0.00000
71 21G-2 0.00000 0.00000 1.08526 0.00000 0.00000
72 21G+3 -0.32458 0.00000 0.00000 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.00000 0.16336 1.41047
74 21G+4 0.00000 -0.53487 0.00000 0.00000 0.00000
75 21G-4 0.00000 0.00000 0.95363 0.00000 0.00000
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79 22G+2 0.00000 0.75857 0.00000 0.00000 0.00000
80 22G-2 0.00000 0.00000 -0.79783 0.00000 0.00000
81 22G+3 -0.11449 0.00000 0.00000 0.00000 0.00000
82 22G-3 0.00000 0.00000 0.00000 -0.52833 -0.75975
83 22G+4 0.00000 0.50610 0.00000 0.00000 0.00000
84 22G-4 0.00000 0.00000 -0.57735 0.00000 0.00000
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97 2S 0.00000 -0.01379 0.00000 0.03022 0.01891
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99 4S 0.00000 0.20865 0.00000 0.58409 0.52583
100 5S 0.00000 -1.34220 0.00000 -0.43476 -4.23258
101 6S 0.00000 -1.02861 0.00000 0.32583 -2.30074
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108 9PX 0.17193 0.00000 0.05092 0.00000 0.00000
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124 13D-1 0.00000 0.01091 0.00000 0.04326 0.07519
125 13D+2 0.00000 -0.05294 0.00000 0.05369 0.03533
126 13D-2 -0.00230 0.00000 0.02761 0.00000 0.00000
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128 14D+1 0.11608 0.00000 0.13878 0.00000 0.00000
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130 14D+2 0.00000 0.25320 0.00000 0.36585 0.04943
131 14D-2 -0.13453 0.00000 -0.01301 0.00000 0.00000
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133 15D+1 0.45679 0.00000 0.50878 0.00000 0.00000
134 15D-1 0.00000 -0.44602 0.00000 -0.80786 0.62237
135 15D+2 0.00000 0.29230 0.00000 0.97473 -0.52463
136 15D-2 -0.26903 0.00000 0.17089 0.00000 0.00000
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138 16F+1 0.00570 0.00000 -0.02183 0.00000 0.00000
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140 16F+2 0.00000 0.01031 0.00000 -0.00358 0.00182
141 16F-2 0.01011 0.00000 0.00484 0.00000 0.00000
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143 16F-3 0.00000 0.00784 0.00000 -0.00379 -0.00179
144 17F 0 0.00000 0.11033 0.00000 -0.00957 0.02621
145 17F+1 -0.04654 0.00000 0.15276 0.00000 0.00000
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147 17F+2 0.00000 -0.07550 0.00000 0.03877 0.00670
148 17F-2 -0.06585 0.00000 -0.02822 0.00000 0.00000
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238 17F+2 0.00000 -0.07550 0.00000 -0.03877 -0.00670
239 17F-2 0.06585 0.00000 -0.02822 0.00000 0.00000
240 17F+3 0.03875 0.00000 -0.01716 0.00000 0.00000
241 17F-3 0.00000 0.04465 0.00000 0.02888 -0.00198
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245 18F+2 0.00000 -0.14525 0.00000 0.11908 -0.13725
246 18F-2 0.26662 0.00000 -0.23228 0.00000 0.00000
247 18F+3 0.00207 0.00000 -0.23525 0.00000 0.00000
248 18F-3 0.00000 0.02300 0.00000 -0.52427 0.19179
249 19G 0 0.00000 -0.01573 0.00000 -0.03120 0.01573
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251 19G-1 0.00000 -0.00670 0.00000 0.01846 0.00305
252 19G+2 0.00000 0.02518 0.00000 0.00723 0.01216
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255 19G-3 0.00000 0.00222 0.00000 0.00335 -0.00474
256 19G+4 0.00000 0.00267 0.00000 -0.00454 -0.00441
257 19G-4 -0.00145 0.00000 -0.00154 0.00000 0.00000
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259 20G+1 -0.20855 0.00000 -0.35297 0.00000 0.00000
260 20G-1 0.00000 0.10056 0.00000 -0.17867 -0.02157
261 20G+2 0.00000 -0.23773 0.00000 -0.02952 -0.13512
262 20G-2 0.10915 0.00000 -0.18470 0.00000 0.00000
263 20G+3 -0.00266 0.00000 0.04366 0.00000 0.00000
264 20G-3 0.00000 -0.01738 0.00000 -0.03813 0.02714
265 20G+4 0.00000 -0.03911 0.00000 0.04461 0.03694
266 20G-4 0.01012 0.00000 0.01459 0.00000 0.00000
267 21H 0 0.00000 0.00196 0.00000 0.00616 -0.00160
268 21H+1 -0.00660 0.00000 -0.00009 0.00000 0.00000
269 21H-1 0.00000 0.00120 0.00000 0.00816 -0.01161
270 21H+2 0.00000 -0.00249 0.00000 0.00617 0.00277
271 21H-2 -0.00180 0.00000 -0.01431 0.00000 0.00000
272 21H+3 -0.01052 0.00000 0.01385 0.00000 0.00000
273 21H-3 0.00000 -0.00963 0.00000 0.00705 -0.00112
274 21H+4 0.00000 0.00479 0.00000 0.00266 -0.00048
275 21H-4 -0.00236 0.00000 0.00045 0.00000 0.00000
276 21H+5 -0.00796 0.00000 0.00624 0.00000 0.00000
277 21H-5 0.00000 -0.00333 0.00000 0.00761 -0.00005
141 142 143 144 145
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 5.85175 5.85732 5.85904 5.88700 5.94242
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.73695 2.93406 0.00000 0.00000 1.63065
30 14D-2 0.00000 0.00000 2.11672 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 -0.96422 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.27811 1.87950 0.00000 0.00000 1.37104
35 15D-2 0.00000 0.00000 1.49739 0.00000 0.00000
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57 19F-2 0.00000 0.00000 -0.74209 0.00000 0.00000
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64 20F-2 0.00000 0.00000 -0.04836 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 -0.08890 0.00000
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
74 21G+4 0.65245 -0.76588 0.00000 0.00000 -0.80071
75 21G-4 0.00000 0.00000 -1.26742 0.00000 0.00000
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80 22G-2 0.00000 0.00000 -0.61787 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 -0.92464 0.00000
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99 4S -0.36797 -0.13438 0.00000 0.00000 0.56933
100 5S 0.87985 5.51241 0.00000 0.00000 2.54758
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102 7PX 0.00000 0.00000 -0.00698 0.00059 0.00000
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121 12D-2 0.00000 0.00000 0.01160 0.01160 0.00000
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125 13D+2 0.04952 0.02725 0.00000 0.00000 0.10677
126 13D-2 0.00000 0.00000 -0.06956 -0.06105 0.00000
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131 14D-2 0.00000 0.00000 0.45210 0.48532 0.00000
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134 15D-1 -0.03076 0.77838 0.00000 0.00000 0.71600
135 15D+2 0.47510 1.14381 0.00000 0.00000 0.52056
136 15D-2 0.00000 0.00000 1.04138 1.02016 0.00000
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141 16F-2 0.00000 0.00000 -0.01078 -0.01997 0.00000
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147 17F+2 0.02375 -0.02143 0.00000 0.00000 -0.10759
148 17F-2 0.00000 0.00000 0.05126 0.13630 0.00000
149 17F+3 0.00000 0.00000 0.10085 0.05735 0.00000
150 17F-3 -0.05826 0.04346 0.00000 0.00000 0.00034
151 18F 0 -0.09277 0.13787 0.00000 0.00000 0.19409
152 18F+1 0.00000 0.00000 -0.01349 0.10213 0.00000
153 18F-1 0.09201 -0.15244 0.00000 0.00000 0.03297
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155 18F-2 0.00000 0.00000 0.21393 0.18167 0.00000
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158 19G 0 0.01719 -0.00458 0.00000 0.00000 -0.02452
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162 19G-2 0.00000 0.00000 0.00034 -0.01439 0.00000
163 19G+3 0.00000 0.00000 -0.02076 -0.01087 0.00000
164 19G-3 0.00163 0.00810 0.00000 0.00000 0.01668
165 19G+4 0.00696 0.00216 0.00000 0.00000 0.00306
166 19G-4 0.00000 0.00000 0.01185 0.01584 0.00000
167 20G 0 -0.16513 0.03046 0.00000 0.00000 0.17376
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171 20G-2 0.00000 0.00000 0.00959 0.15015 0.00000
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174 20G+4 -0.06096 0.00744 0.00000 0.00000 -0.01660
175 20G-4 0.00000 0.00000 -0.14632 -0.16975 0.00000
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178 21H-1 0.00406 0.00012 0.00000 0.00000 0.00234
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180 21H-2 0.00000 0.00000 0.00144 -0.00791 0.00000
181 21H+3 0.00000 0.00000 0.00286 -0.00296 0.00000
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183 21H+4 -0.01072 -0.00463 0.00000 0.00000 0.00265
184 21H-4 0.00000 0.00000 -0.00908 -0.00463 0.00000
185 21H+5 0.00000 0.00000 -0.00794 -0.00682 0.00000
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187 3 O 1S -0.00210 -0.02084 0.00000 0.00000 -0.03723
188 2S 0.01871 0.03620 0.00000 0.00000 0.05880
189 3S 0.07752 -0.04010 0.00000 0.00000 -0.11790
190 4S -0.36797 -0.13438 0.00000 0.00000 0.56933
191 5S 0.87985 5.51241 0.00000 0.00000 2.54758
192 6S 0.76597 -0.76419 0.00000 0.00000 -0.31127
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146 147 148 149 150
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
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260 20G-1 0.16573 0.00000 0.00000 -0.11054 -0.07477
261 20G+2 0.36222 0.00000 0.00000 -0.19047 -0.24453
262 20G-2 0.00000 0.37660 0.31341 0.00000 0.00000
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265 20G+4 -0.11256 0.00000 0.00000 0.03300 0.24462
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269 21H-1 -0.00004 0.00000 0.00000 -0.00817 -0.00007
270 21H+2 0.00498 0.00000 0.00000 -0.00397 -0.00372
271 21H-2 0.00000 0.00509 0.00121 0.00000 0.00000
272 21H+3 0.00000 0.00078 -0.00557 0.00000 0.00000
273 21H-3 -0.00041 0.00000 0.00000 -0.00466 -0.00525
274 21H+4 0.01159 0.00000 0.00000 -0.00633 0.00849
275 21H-4 0.00000 0.00947 -0.00879 0.00000 0.00000
276 21H+5 0.00000 -0.00461 0.00870 0.00000 0.00000
277 21H-5 0.00796 0.00000 0.00000 -0.00863 0.00787
151 152 153 154 155
(A1)--V (A2)--V (B1)--V (B2)--V (B1)--V
Eigenvalues -- 6.16966 6.17899 6.20699 6.36214 6.56983
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51 18F+3 0.00000 0.00000 0.25729 0.00000 0.05500
52 18F-3 0.00000 0.00000 0.00000 -0.38289 0.00000
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55 19F-1 0.00000 0.00000 0.00000 -2.61109 0.00000
56 19F+2 -0.12824 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 1.78921 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 1.94285 0.00000 0.55349
59 19F-3 0.00000 0.00000 0.00000 -0.88105 0.00000
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61 20F+1 0.00000 0.00000 0.00687 0.00000 0.10904
62 20F-1 0.00000 0.00000 0.00000 0.90419 0.00000
63 20F+2 0.18348 0.00000 0.00000 0.00000 0.00000
64 20F-2 0.00000 -0.73528 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 -0.74258 0.00000 -0.24399
66 20F-3 0.00000 0.00000 0.00000 0.34483 0.00000
67 21G 0 -0.24313 0.00000 0.00000 0.00000 0.00000
68 21G+1 0.00000 0.00000 -0.26168 0.00000 0.08895
69 21G-1 0.00000 0.00000 0.00000 -0.11215 0.00000
70 21G+2 -0.47748 0.00000 0.00000 0.00000 0.00000
71 21G-2 0.00000 -0.15993 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 -0.78153 0.00000 -0.10325
73 21G-3 0.00000 0.00000 0.00000 0.20247 0.00000
74 21G+4 -0.24651 0.00000 0.00000 0.00000 0.00000
75 21G-4 0.00000 0.45588 0.00000 0.00000 0.00000
76 22G 0 0.12320 0.00000 0.00000 0.00000 0.00000
77 22G+1 0.00000 0.00000 -0.03898 0.00000 0.18683
78 22G-1 0.00000 0.00000 0.00000 0.67411 0.00000
79 22G+2 0.05591 0.00000 0.00000 0.00000 0.00000
80 22G-2 0.00000 -0.21639 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 -0.29679 0.00000 -0.09714
82 22G-3 0.00000 0.00000 0.00000 -0.28234 0.00000
83 22G+4 -0.09416 0.00000 0.00000 0.00000 0.00000
84 22G-4 0.00000 0.35127 0.00000 0.00000 0.00000
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88 23H+2 0.52776 0.00000 0.00000 0.00000 0.00000
89 23H-2 0.00000 -0.00071 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.34779 0.00000 0.15994
91 23H-3 0.00000 0.00000 0.00000 0.45633 0.00000
92 23H+4 0.37070 0.00000 0.00000 0.00000 0.00000
93 23H-4 0.00000 -0.79583 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.13126 0.00000
96 2 O 1S -0.01785 0.00000 0.00000 -0.01659 0.00000
97 2S 0.02137 0.00000 0.00000 0.02596 0.00000
98 3S -0.09723 0.00000 0.00000 -0.06786 0.00000
99 4S 0.60922 0.00000 0.00000 0.47738 0.00000
100 5S -0.81879 0.00000 0.00000 -0.70485 0.00000
101 6S -0.52455 0.00000 0.00000 -1.23933 0.00000
102 7PX 0.00000 -0.02370 -0.02090 0.00000 0.00057
103 7PY -0.04641 0.00000 0.00000 -0.01535 0.00000
104 7PZ 0.01565 0.00000 0.00000 0.03477 0.00000
105 8PX 0.00000 -0.43551 -0.38387 0.00000 -0.06917
106 8PY -0.30737 0.00000 0.00000 0.11662 0.00000
107 8PZ -0.08233 0.00000 0.00000 0.33646 0.00000
108 9PX 0.00000 0.97621 0.84196 0.00000 0.16007
109 9PY 0.40093 0.00000 0.00000 -0.52617 0.00000
110 9PZ 0.42287 0.00000 0.00000 -0.52500 0.00000
111 10PX 0.00000 0.51848 1.07459 0.00000 0.31311
112 10PY 0.47970 0.00000 0.00000 0.02040 0.00000
113 10PZ 0.00315 0.00000 0.00000 -0.90447 0.00000
114 11PX 0.00000 0.14280 0.17108 0.00000 0.02902
115 11PY 0.11059 0.00000 0.00000 0.14347 0.00000
116 11PZ 0.02399 0.00000 0.00000 -0.18901 0.00000
117 12D 0 0.01027 0.00000 0.00000 -0.01856 0.00000
118 12D+1 0.00000 0.01504 0.01174 0.00000 0.00751
119 12D-1 -0.00974 0.00000 0.00000 0.00511 0.00000
120 12D+2 0.00411 0.00000 0.00000 -0.01042 0.00000
121 12D-2 0.00000 -0.02462 -0.02313 0.00000 -0.00536
122 13D 0 -0.03976 0.00000 0.00000 0.04211 0.00000
123 13D+1 0.00000 -0.06543 -0.02745 0.00000 -0.04621
124 13D-1 0.10310 0.00000 0.00000 0.04013 0.00000
125 13D+2 0.03133 0.00000 0.00000 0.07199 0.00000
126 13D-2 0.00000 0.08813 0.08600 0.00000 0.02420
127 14D 0 0.30566 0.00000 0.00000 -0.59962 0.00000
128 14D+1 0.00000 0.39044 0.38974 0.00000 0.14255
129 14D-1 -0.30416 0.00000 0.00000 0.11019 0.00000
130 14D+2 0.11002 0.00000 0.00000 -0.39616 0.00000
131 14D-2 0.00000 -0.69831 -0.65383 0.00000 -0.16765
132 15D 0 0.22544 0.00000 0.00000 -0.73969 0.00000
133 15D+1 0.00000 0.27684 0.46073 0.00000 0.08848
134 15D-1 0.07835 0.00000 0.00000 0.33972 0.00000
135 15D+2 0.16231 0.00000 0.00000 -0.28230 0.00000
136 15D-2 0.00000 -0.44614 -0.71508 0.00000 -0.22272
137 16F 0 -0.00094 0.00000 0.00000 -0.00876 0.00000
138 16F+1 0.00000 -0.00046 0.00193 0.00000 0.00217
139 16F-1 -0.01029 0.00000 0.00000 0.02143 0.00000
140 16F+2 0.01105 0.00000 0.00000 0.00616 0.00000
141 16F-2 0.00000 -0.02365 -0.00940 0.00000 -0.02880
142 16F+3 0.00000 -0.01908 -0.02516 0.00000 0.01755
143 16F-3 -0.00418 0.00000 0.00000 -0.00218 0.00000
144 17F 0 0.01110 0.00000 0.00000 0.10493 0.00000
145 17F+1 0.00000 -0.00141 -0.02035 0.00000 -0.02199
146 17F-1 0.12544 0.00000 0.00000 -0.24048 0.00000
147 17F+2 -0.06521 0.00000 0.00000 -0.04467 0.00000
148 17F-2 0.00000 0.24942 0.12878 0.00000 0.26882
149 17F+3 0.00000 0.21679 0.25639 0.00000 -0.12860
150 17F-3 0.04305 0.00000 0.00000 -0.00874 0.00000
151 18F 0 0.06660 0.00000 0.00000 -0.33712 0.00000
152 18F+1 0.00000 0.02911 0.07899 0.00000 0.07457
153 18F-1 -0.24456 0.00000 0.00000 0.78015 0.00000
154 18F+2 -0.00962 0.00000 0.00000 0.02403 0.00000
155 18F-2 0.00000 -0.46223 -0.52727 0.00000 -0.16941
156 18F+3 0.00000 -0.51727 -0.50782 0.00000 -0.14734
157 18F-3 -0.09690 0.00000 0.00000 0.20346 0.00000
158 19G 0 0.00852 0.00000 0.00000 -0.02303 0.00000
159 19G+1 0.00000 0.00701 -0.01758 0.00000 -0.04381
160 19G-1 0.02284 0.00000 0.00000 -0.00219 0.00000
161 19G+2 -0.03070 0.00000 0.00000 0.00372 0.00000
162 19G-2 0.00000 0.01782 -0.02246 0.00000 0.00019
163 19G+3 0.00000 -0.01756 0.03280 0.00000 -0.02797
164 19G-3 -0.03684 0.00000 0.00000 0.00474 0.00000
165 19G+4 0.03732 0.00000 0.00000 0.00780 0.00000
166 19G-4 0.00000 -0.01818 0.01772 0.00000 -0.04958
167 20G 0 -0.07748 0.00000 0.00000 0.21156 0.00000
168 20G+1 0.00000 -0.05811 0.15183 0.00000 0.41366
169 20G-1 -0.19995 0.00000 0.00000 0.01346 0.00000
170 20G+2 0.25756 0.00000 0.00000 -0.04104 0.00000
171 20G-2 0.00000 -0.15388 0.19484 0.00000 0.01121
172 20G+3 0.00000 0.16216 -0.29162 0.00000 0.27116
173 20G-3 0.34045 0.00000 0.00000 -0.03252 0.00000
174 20G+4 -0.33052 0.00000 0.00000 -0.05998 0.00000
175 20G-4 0.00000 0.15709 -0.16908 0.00000 0.48426
176 21H 0 -0.00239 0.00000 0.00000 0.01636 0.00000
177 21H+1 0.00000 -0.00166 -0.00662 0.00000 -0.00341
178 21H-1 0.00704 0.00000 0.00000 0.00760 0.00000
179 21H+2 -0.00454 0.00000 0.00000 0.02350 0.00000
180 21H-2 0.00000 0.00583 0.00019 0.00000 0.00402
181 21H+3 0.00000 -0.00709 -0.01220 0.00000 -0.00449
182 21H-3 0.00855 0.00000 0.00000 -0.00810 0.00000
183 21H+4 0.00128 0.00000 0.00000 0.00355 0.00000
184 21H-4 0.00000 0.01837 0.01457 0.00000 0.00755
185 21H+5 0.00000 0.01239 0.01041 0.00000 -0.00113
186 21H-5 0.00044 0.00000 0.00000 -0.00109 0.00000
187 3 O 1S -0.01785 0.00000 0.00000 0.01659 0.00000
188 2S 0.02137 0.00000 0.00000 -0.02596 0.00000
189 3S -0.09723 0.00000 0.00000 0.06786 0.00000
190 4S 0.60922 0.00000 0.00000 -0.47738 0.00000
191 5S -0.81879 0.00000 0.00000 0.70485 0.00000
192 6S -0.52455 0.00000 0.00000 1.23933 0.00000
193 7PX 0.00000 0.02370 -0.02090 0.00000 0.00057
194 7PY 0.04641 0.00000 0.00000 -0.01535 0.00000
195 7PZ 0.01565 0.00000 0.00000 -0.03477 0.00000
196 8PX 0.00000 0.43551 -0.38387 0.00000 -0.06917
197 8PY 0.30737 0.00000 0.00000 0.11662 0.00000
198 8PZ -0.08233 0.00000 0.00000 -0.33646 0.00000
199 9PX 0.00000 -0.97621 0.84196 0.00000 0.16007
200 9PY -0.40093 0.00000 0.00000 -0.52617 0.00000
201 9PZ 0.42287 0.00000 0.00000 0.52500 0.00000
202 10PX 0.00000 -0.51848 1.07459 0.00000 0.31311
203 10PY -0.47970 0.00000 0.00000 0.02040 0.00000
204 10PZ 0.00315 0.00000 0.00000 0.90447 0.00000
205 11PX 0.00000 -0.14280 0.17108 0.00000 0.02902
206 11PY -0.11059 0.00000 0.00000 0.14347 0.00000
207 11PZ 0.02399 0.00000 0.00000 0.18901 0.00000
208 12D 0 0.01027 0.00000 0.00000 0.01856 0.00000
209 12D+1 0.00000 -0.01504 0.01174 0.00000 0.00751
210 12D-1 0.00974 0.00000 0.00000 0.00511 0.00000
211 12D+2 0.00411 0.00000 0.00000 0.01042 0.00000
212 12D-2 0.00000 -0.02462 0.02313 0.00000 0.00536
213 13D 0 -0.03976 0.00000 0.00000 -0.04211 0.00000
214 13D+1 0.00000 0.06543 -0.02745 0.00000 -0.04621
215 13D-1 -0.10310 0.00000 0.00000 0.04013 0.00000
216 13D+2 0.03133 0.00000 0.00000 -0.07199 0.00000
217 13D-2 0.00000 0.08813 -0.08600 0.00000 -0.02420
218 14D 0 0.30566 0.00000 0.00000 0.59962 0.00000
219 14D+1 0.00000 -0.39044 0.38974 0.00000 0.14255
220 14D-1 0.30416 0.00000 0.00000 0.11019 0.00000
221 14D+2 0.11002 0.00000 0.00000 0.39616 0.00000
222 14D-2 0.00000 -0.69831 0.65383 0.00000 0.16765
223 15D 0 0.22544 0.00000 0.00000 0.73969 0.00000
224 15D+1 0.00000 -0.27684 0.46073 0.00000 0.08848
225 15D-1 -0.07835 0.00000 0.00000 0.33972 0.00000
226 15D+2 0.16231 0.00000 0.00000 0.28230 0.00000
227 15D-2 0.00000 -0.44614 0.71508 0.00000 0.22272
228 16F 0 -0.00094 0.00000 0.00000 0.00876 0.00000
229 16F+1 0.00000 0.00046 0.00193 0.00000 0.00217
230 16F-1 0.01029 0.00000 0.00000 0.02143 0.00000
231 16F+2 0.01105 0.00000 0.00000 -0.00616 0.00000
232 16F-2 0.00000 -0.02365 0.00940 0.00000 0.02880
233 16F+3 0.00000 0.01908 -0.02516 0.00000 0.01755
234 16F-3 0.00418 0.00000 0.00000 -0.00218 0.00000
235 17F 0 0.01110 0.00000 0.00000 -0.10493 0.00000
236 17F+1 0.00000 0.00141 -0.02035 0.00000 -0.02199
237 17F-1 -0.12544 0.00000 0.00000 -0.24048 0.00000
238 17F+2 -0.06521 0.00000 0.00000 0.04467 0.00000
239 17F-2 0.00000 0.24942 -0.12878 0.00000 -0.26882
240 17F+3 0.00000 -0.21679 0.25639 0.00000 -0.12860
241 17F-3 -0.04305 0.00000 0.00000 -0.00874 0.00000
242 18F 0 0.06660 0.00000 0.00000 0.33712 0.00000
243 18F+1 0.00000 -0.02911 0.07899 0.00000 0.07457
244 18F-1 0.24456 0.00000 0.00000 0.78015 0.00000
245 18F+2 -0.00962 0.00000 0.00000 -0.02403 0.00000
246 18F-2 0.00000 -0.46223 0.52727 0.00000 0.16941
247 18F+3 0.00000 0.51727 -0.50782 0.00000 -0.14734
248 18F-3 0.09690 0.00000 0.00000 0.20346 0.00000
249 19G 0 0.00852 0.00000 0.00000 0.02303 0.00000
250 19G+1 0.00000 -0.00701 -0.01758 0.00000 -0.04381
251 19G-1 -0.02284 0.00000 0.00000 -0.00219 0.00000
252 19G+2 -0.03070 0.00000 0.00000 -0.00372 0.00000
253 19G-2 0.00000 0.01782 0.02246 0.00000 -0.00019
254 19G+3 0.00000 0.01756 0.03280 0.00000 -0.02797
255 19G-3 0.03684 0.00000 0.00000 0.00474 0.00000
256 19G+4 0.03732 0.00000 0.00000 -0.00780 0.00000
257 19G-4 0.00000 -0.01818 -0.01772 0.00000 0.04958
258 20G 0 -0.07748 0.00000 0.00000 -0.21156 0.00000
259 20G+1 0.00000 0.05811 0.15183 0.00000 0.41366
260 20G-1 0.19995 0.00000 0.00000 0.01346 0.00000
261 20G+2 0.25756 0.00000 0.00000 0.04104 0.00000
262 20G-2 0.00000 -0.15388 -0.19484 0.00000 -0.01121
263 20G+3 0.00000 -0.16216 -0.29162 0.00000 0.27116
264 20G-3 -0.34045 0.00000 0.00000 -0.03252 0.00000
265 20G+4 -0.33052 0.00000 0.00000 0.05998 0.00000
266 20G-4 0.00000 0.15709 0.16908 0.00000 -0.48426
267 21H 0 -0.00239 0.00000 0.00000 -0.01636 0.00000
268 21H+1 0.00000 0.00166 -0.00662 0.00000 -0.00341
269 21H-1 -0.00704 0.00000 0.00000 0.00760 0.00000
270 21H+2 -0.00454 0.00000 0.00000 -0.02350 0.00000
271 21H-2 0.00000 0.00583 -0.00019 0.00000 -0.00402
272 21H+3 0.00000 0.00709 -0.01220 0.00000 -0.00449
273 21H-3 -0.00855 0.00000 0.00000 -0.00810 0.00000
274 21H+4 0.00128 0.00000 0.00000 -0.00355 0.00000
275 21H-4 0.00000 0.01837 -0.01457 0.00000 -0.00755
276 21H+5 0.00000 -0.01239 0.01041 0.00000 -0.00113
277 21H-5 -0.00044 0.00000 0.00000 -0.00109 0.00000
156 157 158 159 160
(A2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 6.57147 6.59274 6.75487 7.04046 7.05419
1 1 S 1S 0.00000 -0.04100 0.00000 0.12216 0.00000
2 2S 0.00000 0.00832 0.00000 -0.05310 0.00000
3 3S 0.00000 -0.56756 0.00000 1.68317 0.00000
4 4S 0.00000 -1.48659 0.00000 3.88700 0.00000
5 5S 0.00000 2.50328 0.00000 -2.56216 0.00000
6 6S 0.00000 -1.93377 0.00000 -3.60659 0.00000
7 7S 0.00000 -0.49746 0.00000 -0.22173 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.03237 0.00000 0.07921
10 8PZ 0.00000 0.00470 0.00000 0.05957 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 -0.13395 0.00000 -0.27990
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161 162 163 164 165
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166 167 168 169 170
(A2)--V (B2)--V (B1)--V (A2)--V (B1)--V
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(B2)--V (A1)--V (B2)--V (A1)--V (A2)--V
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(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
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181 182 183 184 185
(A2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 8.18061 8.35943 8.46106 8.51055 8.52963
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258 20G 0 0.00000 0.01460 0.08243 0.00000 0.00000
259 20G+1 0.01910 0.00000 0.00000 -0.02365 0.16246
260 20G-1 0.00000 -0.03072 0.22396 0.00000 0.00000
261 20G+2 0.00000 0.02094 -0.02251 0.00000 0.00000
262 20G-2 -0.06168 0.00000 0.00000 -0.33721 0.31108
263 20G+3 0.25151 0.00000 0.00000 0.07201 -0.04964
264 20G-3 0.00000 -0.13275 -0.04382 0.00000 0.00000
265 20G+4 0.00000 0.20500 0.11178 0.00000 0.00000
266 20G-4 0.19708 0.00000 0.00000 -0.25393 0.11458
267 21H 0 0.00000 0.00146 0.00404 0.00000 0.00000
268 21H+1 0.00341 0.00000 0.00000 -0.01165 -0.00362
269 21H-1 0.00000 0.00679 -0.01241 0.00000 0.00000
270 21H+2 0.00000 -0.00265 0.00561 0.00000 0.00000
271 21H-2 -0.00234 0.00000 0.00000 0.00127 -0.01828
272 21H+3 -0.00424 0.00000 0.00000 -0.01774 0.00787
273 21H-3 0.00000 0.00239 -0.00002 0.00000 0.00000
274 21H+4 0.00000 -0.00847 -0.00166 0.00000 0.00000
275 21H-4 -0.01264 0.00000 0.00000 0.00014 -0.00524
276 21H+5 0.00617 0.00000 0.00000 -0.01241 0.00452
277 21H-5 0.00000 -0.01014 -0.00135 0.00000 0.00000
186 187 188 189 190
(A1)--V (B2)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 8.62170 8.62392 8.82111 9.25426 9.26715
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3 3S -0.30359 0.00000 0.00000 0.00000 -0.44251
4 4S -0.51675 0.00000 0.00000 0.00000 -0.78117
5 5S -0.43664 0.00000 0.00000 0.00000 -3.33139
6 6S 0.69839 0.00000 0.00000 0.00000 9.29184
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15 10PY 0.00000 -0.66128 0.04671 0.00000 0.00000
16 10PZ 0.60200 0.00000 0.00000 0.00000 1.11613
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24 13PY 0.00000 -0.08226 0.08544 0.00000 0.00000
25 13PZ 0.08567 0.00000 0.00000 0.00000 0.13518
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28 14D-1 0.00000 -1.36658 -0.81101 0.00000 0.00000
29 14D+2 0.37382 0.00000 0.00000 0.00000 -1.29616
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 1.04429 0.00000 0.00000 0.00000 0.81085
32 15D+1 0.00000 0.00000 0.00000 -1.16824 0.00000
33 15D-1 0.00000 -0.04652 0.68183 0.00000 0.00000
34 15D+2 0.16598 0.00000 0.00000 0.00000 -2.97447
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 1.85933 0.00000
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41 17D 0 0.12333 0.00000 0.00000 0.00000 1.31743
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43 17D-1 0.00000 0.40632 -0.05631 0.00000 0.00000
44 17D+2 0.18461 0.00000 0.00000 0.00000 -0.78229
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 -0.40329 0.00000 0.00000 0.00000 0.31974
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48 18F-1 0.00000 0.52059 0.99185 0.00000 0.00000
49 18F+2 -0.07328 0.00000 0.00000 0.00000 0.75654
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 -0.42083 0.00000
52 18F-3 0.00000 -0.13302 0.44814 0.00000 0.00000
53 19F 0 0.07217 0.00000 0.00000 0.00000 0.67542
54 19F+1 0.00000 0.00000 0.00000 0.23869 0.00000
55 19F-1 0.00000 -0.05686 -0.04809 0.00000 0.00000
56 19F+2 0.38560 0.00000 0.00000 0.00000 1.57560
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.06203 0.00000
59 19F-3 0.00000 -0.39917 -0.67845 0.00000 0.00000
60 20F 0 -0.01955 0.00000 0.00000 0.00000 0.04322
61 20F+1 0.00000 0.00000 0.00000 -0.09009 0.00000
62 20F-1 0.00000 -0.00232 -0.08230 0.00000 0.00000
63 20F+2 0.05846 0.00000 0.00000 0.00000 -0.11378
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.00000 0.00000 0.19692 0.00000
66 20F-3 0.00000 0.06385 0.24178 0.00000 0.00000
67 21G 0 0.31085 0.00000 0.00000 0.00000 -0.34919
68 21G+1 0.00000 0.00000 0.00000 0.03770 0.00000
69 21G-1 0.00000 -0.13569 -0.90421 0.00000 0.00000
70 21G+2 0.14728 0.00000 0.00000 0.00000 -0.54836
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.00000 0.00000 0.39652 0.00000
73 21G-3 0.00000 0.11356 -0.06817 0.00000 0.00000
74 21G+4 0.13496 0.00000 0.00000 0.00000 0.33352
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
76 22G 0 -0.17740 0.00000 0.00000 0.00000 -0.00863
77 22G+1 0.00000 0.00000 0.00000 -0.09174 0.00000
78 22G-1 0.00000 0.26205 -0.01421 0.00000 0.00000
79 22G+2 -0.11852 0.00000 0.00000 0.00000 0.03353
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 22G+3 0.00000 0.00000 0.00000 -0.32584 0.00000
82 22G-3 0.00000 0.30906 0.00974 0.00000 0.00000
83 22G+4 0.15409 0.00000 0.00000 0.00000 0.28073
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
85 23H 0 -0.41413 0.00000 0.00000 0.00000 0.03697
86 23H+1 0.00000 0.00000 0.00000 -0.04377 0.00000
87 23H-1 0.00000 -0.12904 0.79488 0.00000 0.00000
88 23H+2 -0.45122 0.00000 0.00000 0.00000 0.01453
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
90 23H+3 0.00000 0.00000 0.00000 -0.17830 0.00000
91 23H-3 0.00000 -0.15411 0.26001 0.00000 0.00000
92 23H+4 -0.25289 0.00000 0.00000 0.00000 -0.29541
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
94 23H+5 0.00000 0.00000 0.00000 -0.11106 0.00000
95 23H-5 0.00000 0.12877 0.46779 0.00000 0.00000
96 2 O 1S 0.01628 0.02762 -0.01532 0.00000 0.00396
97 2S -0.13044 -0.25772 0.09973 0.00000 -0.05579
98 3S -0.34697 -0.72817 0.23293 0.00000 -0.23410
99 4S 0.33756 0.82371 -0.03632 0.00000 1.14086
100 5S -0.44010 -1.75533 0.13814 0.00000 -4.29226
101 6S 0.21961 0.12603 0.18760 0.00000 -2.23704
102 7PX 0.00000 0.00000 0.00000 -0.02625 0.00000
103 7PY 0.02733 0.01258 -0.02646 0.00000 -0.01416
104 7PZ 0.01403 -0.01010 0.02733 0.00000 0.02724
105 8PX 0.00000 0.00000 0.00000 -0.03523 0.00000
106 8PY 0.03488 -0.19668 0.02672 0.00000 -0.30556
107 8PZ 0.26806 0.10485 0.09171 0.00000 0.19875
108 9PX 0.00000 0.00000 0.00000 0.10625 0.00000
109 9PY -0.08382 0.82938 -0.26069 0.00000 1.30977
110 9PZ -1.09743 -0.44138 -0.22514 0.00000 -0.84210
111 10PX 0.00000 0.00000 0.00000 -0.60208 0.00000
112 10PY 0.59992 -0.43041 0.26639 0.00000 2.14775
113 10PZ 1.43950 0.53425 1.11697 0.00000 -0.56626
114 11PX 0.00000 0.00000 0.00000 -0.06473 0.00000
115 11PY 0.07354 0.05463 -0.05141 0.00000 0.19605
116 11PZ 0.07763 0.03182 0.13769 0.00000 -0.09056
117 12D 0 0.01117 -0.01312 -0.04544 0.00000 -0.00670
118 12D+1 0.00000 0.00000 0.00000 0.01897 0.00000
119 12D-1 -0.02587 -0.04675 -0.01702 0.00000 0.01856
120 12D+2 -0.00888 -0.01755 0.04670 0.00000 0.01314
121 12D-2 0.00000 0.00000 0.00000 -0.01331 0.00000
122 13D 0 -0.24894 0.20953 0.60699 0.00000 0.13204
123 13D+1 0.00000 0.00000 0.00000 -0.30654 0.00000
124 13D-1 0.51678 0.80140 0.25920 0.00000 -0.22250
125 13D+2 0.10326 0.34787 -0.70491 0.00000 -0.12787
126 13D-2 0.00000 0.00000 0.00000 0.22381 0.00000
127 14D 0 -0.02384 -0.15283 -0.86406 0.00000 -0.03478
128 14D+1 0.00000 0.00000 0.00000 0.35659 0.00000
129 14D-1 -0.06315 -0.53649 -0.36110 0.00000 0.75998
130 14D+2 -0.13717 -0.07187 0.65404 0.00000 0.61892
131 14D-2 0.00000 0.00000 0.00000 -0.21949 0.00000
132 15D 0 0.65263 -0.01426 0.44936 0.00000 0.31794
133 15D+1 0.00000 0.00000 0.00000 -0.23075 0.00000
134 15D-1 -0.73193 -0.25122 -0.50303 0.00000 -0.04566
135 15D+2 0.58020 -0.35129 -0.08671 0.00000 0.40865
136 15D-2 0.00000 0.00000 0.00000 0.41154 0.00000
137 16F 0 -0.01461 -0.02167 0.01315 0.00000 -0.01327
138 16F+1 0.00000 0.00000 0.00000 0.00022 0.00000
139 16F-1 -0.06401 -0.00161 -0.02401 0.00000 -0.00326
140 16F+2 -0.03794 -0.02851 0.00218 0.00000 -0.02076
141 16F-2 0.00000 0.00000 0.00000 0.00017 0.00000
142 16F+3 0.00000 0.00000 0.00000 0.00025 0.00000
143 16F-3 -0.02030 0.02793 0.00085 0.00000 0.01287
144 17F 0 0.16843 0.24623 -0.18578 0.00000 0.11386
145 17F+1 0.00000 0.00000 0.00000 0.01108 0.00000
146 17F-1 0.70529 0.00469 0.26028 0.00000 0.10392
147 17F+2 0.40442 0.29445 -0.02964 0.00000 0.21373
148 17F-2 0.00000 0.00000 0.00000 -0.08352 0.00000
149 17F+3 0.00000 0.00000 0.00000 -0.09898 0.00000
150 17F-3 0.22763 -0.31158 -0.07180 0.00000 -0.08016
151 18F 0 -0.12679 -0.31301 -0.42490 0.00000 -0.09382
152 18F+1 0.00000 0.00000 0.00000 0.12605 0.00000
153 18F-1 -0.81801 0.03007 -0.10061 0.00000 -0.05673
154 18F+2 -0.42864 -0.33167 -0.17570 0.00000 -0.03444
155 18F-2 0.00000 0.00000 0.00000 -0.06426 0.00000
156 18F+3 0.00000 0.00000 0.00000 0.10244 0.00000
157 18F-3 -0.39658 0.33739 -0.16279 0.00000 -0.14555
158 19G 0 0.00140 0.00059 0.01502 0.00000 0.00055
159 19G+1 0.00000 0.00000 0.00000 -0.00058 0.00000
160 19G-1 0.00614 -0.00413 -0.03613 0.00000 -0.01147
161 19G+2 0.01157 -0.00148 0.00199 0.00000 -0.00335
162 19G-2 0.00000 0.00000 0.00000 0.01115 0.00000
163 19G+3 0.00000 0.00000 0.00000 0.01295 0.00000
164 19G-3 -0.00267 -0.00232 0.00018 0.00000 -0.00143
165 19G+4 0.01008 -0.00315 0.01583 0.00000 0.00097
166 19G-4 0.00000 0.00000 0.00000 -0.00574 0.00000
167 20G 0 -0.05569 -0.04305 -0.23512 0.00000 0.01098
168 20G+1 0.00000 0.00000 0.00000 0.02704 0.00000
169 20G-1 -0.07681 0.07912 0.47926 0.00000 0.16310
170 20G+2 -0.24022 -0.00777 -0.03662 0.00000 0.08358
171 20G-2 0.00000 0.00000 0.00000 -0.17363 0.00000
172 20G+3 0.00000 0.00000 0.00000 -0.20611 0.00000
173 20G-3 0.07586 0.07974 -0.01329 0.00000 -0.00767
174 20G+4 -0.17276 0.07443 -0.20687 0.00000 -0.03101
175 20G-4 0.00000 0.00000 0.00000 0.09244 0.00000
176 21H 0 -0.00351 0.00212 -0.00366 0.00000 -0.01834
177 21H+1 0.00000 0.00000 0.00000 0.00436 0.00000
178 21H-1 -0.00047 -0.00164 -0.02233 0.00000 -0.00319
179 21H+2 0.00242 0.00015 -0.00879 0.00000 -0.02357
180 21H-2 0.00000 0.00000 0.00000 -0.00469 0.00000
181 21H+3 0.00000 0.00000 0.00000 0.01687 0.00000
182 21H-3 -0.01360 -0.00561 -0.00405 0.00000 0.00791
183 21H+4 -0.00453 -0.00891 0.00734 0.00000 -0.01252
184 21H-4 0.00000 0.00000 0.00000 -0.03632 0.00000
185 21H+5 0.00000 0.00000 0.00000 -0.02631 0.00000
186 21H-5 -0.00813 0.00469 -0.01079 0.00000 0.01275
187 3 O 1S 0.01628 -0.02762 0.01532 0.00000 0.00396
188 2S -0.13044 0.25772 -0.09973 0.00000 -0.05579
189 3S -0.34697 0.72817 -0.23293 0.00000 -0.23410
190 4S 0.33756 -0.82371 0.03632 0.00000 1.14086
191 5S -0.44010 1.75533 -0.13814 0.00000 -4.29226
192 6S 0.21961 -0.12603 -0.18760 0.00000 -2.23704
193 7PX 0.00000 0.00000 0.00000 -0.02625 0.00000
194 7PY -0.02733 0.01258 -0.02646 0.00000 0.01416
195 7PZ 0.01403 0.01010 -0.02733 0.00000 0.02724
196 8PX 0.00000 0.00000 0.00000 -0.03523 0.00000
197 8PY -0.03488 -0.19668 0.02672 0.00000 0.30556
198 8PZ 0.26806 -0.10485 -0.09171 0.00000 0.19875
199 9PX 0.00000 0.00000 0.00000 0.10625 0.00000
200 9PY 0.08382 0.82938 -0.26069 0.00000 -1.30977
201 9PZ -1.09743 0.44138 0.22514 0.00000 -0.84210
202 10PX 0.00000 0.00000 0.00000 -0.60208 0.00000
203 10PY -0.59992 -0.43041 0.26639 0.00000 -2.14775
204 10PZ 1.43950 -0.53425 -1.11697 0.00000 -0.56626
205 11PX 0.00000 0.00000 0.00000 -0.06473 0.00000
206 11PY -0.07354 0.05463 -0.05141 0.00000 -0.19605
207 11PZ 0.07763 -0.03182 -0.13769 0.00000 -0.09056
208 12D 0 0.01117 0.01312 0.04544 0.00000 -0.00670
209 12D+1 0.00000 0.00000 0.00000 0.01897 0.00000
210 12D-1 0.02587 -0.04675 -0.01702 0.00000 -0.01856
211 12D+2 -0.00888 0.01755 -0.04670 0.00000 0.01314
212 12D-2 0.00000 0.00000 0.00000 0.01331 0.00000
213 13D 0 -0.24894 -0.20953 -0.60699 0.00000 0.13204
214 13D+1 0.00000 0.00000 0.00000 -0.30654 0.00000
215 13D-1 -0.51678 0.80140 0.25920 0.00000 0.22250
216 13D+2 0.10326 -0.34787 0.70491 0.00000 -0.12787
217 13D-2 0.00000 0.00000 0.00000 -0.22381 0.00000
218 14D 0 -0.02384 0.15283 0.86406 0.00000 -0.03478
219 14D+1 0.00000 0.00000 0.00000 0.35659 0.00000
220 14D-1 0.06315 -0.53649 -0.36110 0.00000 -0.75998
221 14D+2 -0.13717 0.07187 -0.65404 0.00000 0.61892
222 14D-2 0.00000 0.00000 0.00000 0.21949 0.00000
223 15D 0 0.65263 0.01426 -0.44936 0.00000 0.31794
224 15D+1 0.00000 0.00000 0.00000 -0.23075 0.00000
225 15D-1 0.73193 -0.25122 -0.50303 0.00000 0.04566
226 15D+2 0.58020 0.35129 0.08671 0.00000 0.40865
227 15D-2 0.00000 0.00000 0.00000 -0.41154 0.00000
228 16F 0 -0.01461 0.02167 -0.01315 0.00000 -0.01327
229 16F+1 0.00000 0.00000 0.00000 0.00022 0.00000
230 16F-1 0.06401 -0.00161 -0.02401 0.00000 0.00326
231 16F+2 -0.03794 0.02851 -0.00218 0.00000 -0.02076
232 16F-2 0.00000 0.00000 0.00000 -0.00017 0.00000
233 16F+3 0.00000 0.00000 0.00000 0.00025 0.00000
234 16F-3 0.02030 0.02793 0.00085 0.00000 -0.01287
235 17F 0 0.16843 -0.24623 0.18578 0.00000 0.11386
236 17F+1 0.00000 0.00000 0.00000 0.01108 0.00000
237 17F-1 -0.70529 0.00469 0.26028 0.00000 -0.10392
238 17F+2 0.40442 -0.29445 0.02964 0.00000 0.21373
239 17F-2 0.00000 0.00000 0.00000 0.08352 0.00000
240 17F+3 0.00000 0.00000 0.00000 -0.09898 0.00000
241 17F-3 -0.22763 -0.31158 -0.07180 0.00000 0.08016
242 18F 0 -0.12679 0.31301 0.42490 0.00000 -0.09382
243 18F+1 0.00000 0.00000 0.00000 0.12605 0.00000
244 18F-1 0.81801 0.03007 -0.10061 0.00000 0.05673
245 18F+2 -0.42864 0.33167 0.17570 0.00000 -0.03444
246 18F-2 0.00000 0.00000 0.00000 0.06426 0.00000
247 18F+3 0.00000 0.00000 0.00000 0.10244 0.00000
248 18F-3 0.39658 0.33739 -0.16279 0.00000 0.14555
249 19G 0 0.00140 -0.00059 -0.01502 0.00000 0.00055
250 19G+1 0.00000 0.00000 0.00000 -0.00058 0.00000
251 19G-1 -0.00614 -0.00413 -0.03613 0.00000 0.01147
252 19G+2 0.01157 0.00148 -0.00199 0.00000 -0.00335
253 19G-2 0.00000 0.00000 0.00000 -0.01115 0.00000
254 19G+3 0.00000 0.00000 0.00000 0.01295 0.00000
255 19G-3 0.00267 -0.00232 0.00018 0.00000 0.00143
256 19G+4 0.01008 0.00315 -0.01583 0.00000 0.00097
257 19G-4 0.00000 0.00000 0.00000 0.00574 0.00000
258 20G 0 -0.05569 0.04305 0.23512 0.00000 0.01098
259 20G+1 0.00000 0.00000 0.00000 0.02704 0.00000
260 20G-1 0.07681 0.07912 0.47926 0.00000 -0.16310
261 20G+2 -0.24022 0.00777 0.03662 0.00000 0.08358
262 20G-2 0.00000 0.00000 0.00000 0.17363 0.00000
263 20G+3 0.00000 0.00000 0.00000 -0.20611 0.00000
264 20G-3 -0.07586 0.07974 -0.01329 0.00000 0.00767
265 20G+4 -0.17276 -0.07443 0.20687 0.00000 -0.03101
266 20G-4 0.00000 0.00000 0.00000 -0.09244 0.00000
267 21H 0 -0.00351 -0.00212 0.00366 0.00000 -0.01834
268 21H+1 0.00000 0.00000 0.00000 0.00436 0.00000
269 21H-1 0.00047 -0.00164 -0.02233 0.00000 0.00319
270 21H+2 0.00242 -0.00015 0.00879 0.00000 -0.02357
271 21H-2 0.00000 0.00000 0.00000 0.00469 0.00000
272 21H+3 0.00000 0.00000 0.00000 0.01687 0.00000
273 21H-3 0.01360 -0.00561 -0.00405 0.00000 -0.00791
274 21H+4 -0.00453 0.00891 -0.00734 0.00000 -0.01252
275 21H-4 0.00000 0.00000 0.00000 0.03632 0.00000
276 21H+5 0.00000 0.00000 0.00000 -0.02631 0.00000
277 21H-5 0.00813 0.00469 -0.01079 0.00000 -0.01275
191 192 193 194 195
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 9.39349 9.54596 9.63354 9.84201 9.99419
1 1 S 1S 0.00000 0.00000 -0.06068 0.00000 0.00000
2 2S 0.00000 0.00000 0.02007 0.00000 0.00000
3 3S 0.00000 0.00000 -1.04698 0.00000 0.00000
4 4S 0.00000 0.00000 -2.54255 0.00000 0.00000
5 5S 0.00000 0.00000 -3.03251 0.00000 0.00000
6 6S 0.00000 0.00000 14.66940 0.00000 0.00000
7 7S 0.00000 0.00000 2.48039 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.07923 0.00000
9 8PY 0.00000 0.08991 0.00000 0.00000 -0.03633
10 8PZ 0.00000 0.00000 -0.06802 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 -0.12470 0.00000
12 9PY 0.00000 -0.28678 0.00000 0.00000 0.22000
13 9PZ 0.00000 0.00000 0.18907 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 -1.52017 0.00000
15 10PY 0.00000 -3.14167 0.00000 0.00000 2.72606
16 10PZ 0.00000 0.00000 2.19373 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 3.00796 0.00000
18 11PY 0.00000 5.77316 0.00000 0.00000 -7.15786
19 11PZ 0.00000 0.00000 -4.84285 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 2.70425 0.00000
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262 20G-2 0.08294 0.00000 0.00000 -0.08617 0.00000
263 20G+3 -0.31589 0.00000 0.00000 0.44944 0.00000
264 20G-3 0.00000 0.01898 0.05139 0.00000 0.08477
265 20G+4 0.00000 -0.17027 -0.14938 0.00000 -0.17853
266 20G-4 -0.27388 0.00000 0.00000 0.39436 0.00000
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270 21H+2 0.00000 0.03515 0.04079 0.00000 -0.01606
271 21H-2 0.00304 0.00000 0.00000 -0.00984 0.00000
272 21H+3 0.02939 0.00000 0.00000 -0.00244 0.00000
273 21H-3 0.00000 0.01060 0.04269 0.00000 0.01330
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275 21H-4 0.04807 0.00000 0.00000 -0.01882 0.00000
276 21H+5 -0.03355 0.00000 0.00000 0.01162 0.00000
277 21H-5 0.00000 0.03464 0.00449 0.00000 -0.01363
196 197 198 199 200
(A1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 10.20027 10.21795 10.90206 10.93041 12.01264
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56 19F+2 1.78229 0.00000 0.00000 0.44358 0.00000
57 19F-2 0.00000 -2.87159 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 -1.60242 0.00000 0.15449
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64 20F-2 0.00000 0.26840 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 -0.41033 0.00000 -0.34010
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261 20G+2 0.41421 0.00000 -0.25445 -0.12717 -0.10932
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265 20G+4 0.02868 0.00000 0.12020 -0.24155 0.08252
266 20G-4 0.00000 -0.30554 0.00000 0.00000 0.00000
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270 21H+2 -0.00592 0.00000 -0.02743 0.00961 -0.00279
271 21H-2 0.00000 -0.00670 0.00000 0.00000 0.00000
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275 21H-4 0.00000 -0.02741 0.00000 0.00000 0.00000
276 21H+5 0.00000 0.02088 0.00000 0.00000 0.00000
277 21H-5 0.01330 0.00000 -0.01859 0.01795 -0.02320
201 202 203 204 205
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 12.01492 14.20692 14.20765 14.22243 14.22249
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260 20G-1 0.19009 -0.00226 0.00000 0.00000 0.00043
261 20G+2 0.01738 0.00427 0.00000 0.00000 0.00054
262 20G-2 0.00000 0.00000 0.00010 0.00024 0.00000
263 20G+3 0.00000 0.00000 -0.00358 -0.00021 0.00000
264 20G-3 0.19903 -0.00264 0.00000 0.00000 0.00027
265 20G+4 -0.15599 0.00024 0.00000 0.00000 0.00075
266 20G-4 0.00000 0.00000 0.00037 0.00058 0.00000
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268 21H+1 0.00000 0.00000 -0.34517 -0.26664 0.00000
269 21H-1 -0.04141 -0.05207 0.00000 0.00000 0.16416
270 21H+2 0.01609 -0.16853 0.00000 0.00000 0.35349
271 21H-2 0.00000 0.00000 0.00990 0.31037 0.00000
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273 21H-3 -0.04419 -0.19737 0.00000 0.00000 -0.39115
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275 21H-4 0.00000 0.00000 0.45595 -0.35162 0.00000
276 21H+5 0.00000 0.00000 0.38915 -0.20008 0.00000
277 21H-5 0.01053 0.37851 0.00000 0.00000 0.20097
206 207 208 209 210
(B2)--V (A2)--V (A1)--V (B1)--V (B1)--V
Eigenvalues -- 14.22327 14.22335 14.22813 14.23074 14.30811
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247 18F+3 0.00000 0.00094 0.00000 0.01646 -0.05676
248 18F-3 0.00366 0.00000 -0.03370 0.00000 0.00000
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260 20G-1 -0.00078 0.00000 -0.00356 0.00000 0.00000
261 20G+2 0.00083 0.00000 0.00888 0.00000 0.00000
262 20G-2 0.00000 0.00091 0.00000 0.00342 -0.00675
263 20G+3 0.00000 -0.00215 0.00000 -0.00160 0.00243
264 20G-3 -0.00075 0.00000 -0.00102 0.00000 0.00000
265 20G+4 0.00017 0.00000 0.00739 0.00000 0.00000
266 20G-4 0.00000 -0.00051 0.00000 0.00276 -0.02648
267 21H 0 0.34289 0.00000 0.47752 0.00000 0.00000
268 21H+1 0.00000 -0.48896 0.00000 0.59601 0.26172
269 21H-1 -0.18559 0.00000 -0.05406 0.00000 0.00000
270 21H+2 -0.44471 0.00000 -0.32647 0.00000 0.00000
271 21H-2 0.00000 0.29477 0.00000 -0.04018 0.31333
272 21H+3 0.00000 0.36376 0.00000 0.06048 0.26769
273 21H-3 0.31291 0.00000 -0.18832 0.00000 0.00000
274 21H+4 0.20644 0.00000 -0.21643 0.00000 0.00000
275 21H-4 0.00000 -0.18443 0.00000 -0.26876 0.10319
276 21H+5 0.00000 -0.08763 0.00000 -0.26090 0.50616
277 21H-5 -0.09834 0.00000 0.28384 0.00000 0.00000
211 212 213 214 215
(A2)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 14.31392 14.31423 14.39757 14.53651 14.62805
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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268 21H+1 0.00668 0.00000 -0.22468 0.07982 0.00000
269 21H-1 0.00000 0.07130 0.00000 0.00000 -0.19223
270 21H+2 0.00000 -0.28680 0.00000 0.00000 -0.35034
271 21H-2 -0.43100 0.00000 0.00061 0.36244 0.00000
272 21H+3 0.51682 0.00000 -0.49696 0.01071 0.00000
273 21H-3 0.00000 -0.38523 0.00000 0.00000 -0.24047
274 21H+4 0.00000 0.41786 0.00000 0.00000 -0.26185
275 21H-4 0.25179 0.00000 -0.44310 0.48459 0.00000
276 21H+5 -0.05905 0.00000 0.12997 -0.37225 0.00000
277 21H-5 0.00000 0.28929 0.00000 0.00000 -0.37926
221 222 223 224 225
(A1)--V (A1)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 14.83475 14.94829 14.99002 15.98864 16.01076
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2 2S -0.08027 -0.00009 0.00000 0.00000 0.00000
3 3S -0.30442 0.08317 0.00000 0.00000 0.00000
4 4S -1.36385 0.39031 0.00000 0.00000 0.00000
5 5S 2.97715 -0.61267 0.00000 0.00000 0.00000
6 6S 0.55616 -0.89800 0.00000 0.00000 0.00000
7 7S 0.16686 -0.16648 0.00000 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.05665 0.00000
9 8PY 0.00000 0.00000 -0.11028 0.00000 0.00000
10 8PZ 0.12323 -0.01853 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.03214 0.00000
12 9PY 0.00000 0.00000 -0.10361 0.00000 0.00000
13 9PZ 0.08997 -0.04652 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 -0.26104 0.00000
15 10PY 0.00000 0.00000 -0.39013 0.00000 0.00000
16 10PZ 0.05372 -0.43299 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.59146 0.00000
18 11PY 0.00000 0.00000 2.03747 0.00000 0.00000
19 11PZ -1.27670 1.38603 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 -0.04083 0.00000
21 12PY 0.00000 0.00000 0.14044 0.00000 0.00000
22 12PZ -0.02543 1.01511 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.09078 0.00000
24 13PY 0.00000 0.00000 0.05130 0.00000 0.00000
25 13PZ -0.09845 0.04011 0.00000 0.00000 0.00000
26 14D 0 0.29702 -0.76782 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.03361 0.00000
28 14D-1 0.00000 0.00000 -0.00691 0.00000 0.00000
29 14D+2 0.36198 -0.42876 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.10936
31 15D 0 0.28467 -1.06585 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 -0.39932 0.00000
33 15D-1 0.00000 0.00000 -1.05921 0.00000 0.00000
34 15D+2 0.01628 -0.44736 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.91664
36 16D 0 -0.23773 0.06615 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.10907 0.00000
38 16D-1 0.00000 0.00000 -0.20771 0.00000 0.00000
39 16D+2 -0.72477 0.10271 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.28592
41 17D 0 0.09679 0.08982 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 -0.01144 0.00000
43 17D-1 0.00000 0.00000 0.18165 0.00000 0.00000
44 17D+2 0.33781 0.01914 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.05578
46 18F 0 -0.21910 0.28375 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 -0.01318 0.00000
48 18F-1 0.00000 0.00000 -0.05780 0.00000 0.00000
49 18F+2 -0.22970 0.09428 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.18601
51 18F+3 0.00000 0.00000 0.00000 0.13169 0.00000
52 18F-3 0.00000 0.00000 0.07663 0.00000 0.00000
53 19F 0 -0.21298 0.15816 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.06322 0.00000
55 19F-1 0.00000 0.00000 0.19344 0.00000 0.00000
56 19F+2 -0.15094 -0.09356 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.68306
58 19F+3 0.00000 0.00000 0.00000 -0.55402 0.00000
59 19F-3 0.00000 0.00000 -0.01011 0.00000 0.00000
60 20F 0 0.24683 -0.01039 0.00000 0.00000 0.00000
61 20F+1 0.00000 0.00000 0.00000 -0.00341 0.00000
62 20F-1 0.00000 0.00000 0.02455 0.00000 0.00000
63 20F+2 0.38667 -0.12969 0.00000 0.00000 0.00000
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.06558
65 20F+3 0.00000 0.00000 0.00000 0.03714 0.00000
66 20F-3 0.00000 0.00000 -0.18657 0.00000 0.00000
67 21G 0 0.11177 0.00438 0.00000 0.00000 0.00000
68 21G+1 0.00000 0.00000 0.00000 0.05101 0.00000
69 21G-1 0.00000 0.00000 0.18699 0.00000 0.00000
70 21G+2 0.05295 0.12121 0.00000 0.00000 0.00000
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.05090
72 21G+3 0.00000 0.00000 0.00000 0.21885 0.00000
73 21G-3 0.00000 0.00000 0.04833 0.00000 0.00000
74 21G+4 -0.10397 0.06898 0.00000 0.00000 0.00000
75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.21121
76 22G 0 -0.11565 0.28485 0.00000 0.00000 0.00000
77 22G+1 0.00000 0.00000 0.00000 0.03476 0.00000
78 22G-1 0.00000 0.00000 0.28191 0.00000 0.00000
79 22G+2 -0.14195 0.40782 0.00000 0.00000 0.00000
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.07501
81 22G+3 0.00000 0.00000 0.00000 0.20048 0.00000
82 22G-3 0.00000 0.00000 0.25670 0.00000 0.00000
83 22G+4 0.16505 0.15962 0.00000 0.00000 0.00000
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.18994
85 23H 0 0.00941 -0.21263 0.00000 0.00000 0.00000
86 23H+1 0.00000 0.00000 0.00000 -0.05163 0.00000
87 23H-1 0.00000 0.00000 -0.42277 0.00000 0.00000
88 23H+2 0.00327 -0.25754 0.00000 0.00000 0.00000
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.05642
90 23H+3 0.00000 0.00000 0.00000 -0.13132 0.00000
91 23H-3 0.00000 0.00000 -0.21161 0.00000 0.00000
92 23H+4 -0.14247 -0.05807 0.00000 0.00000 0.00000
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.25161
94 23H+5 0.00000 0.00000 0.00000 0.13837 0.00000
95 23H-5 0.00000 0.00000 -0.07042 0.00000 0.00000
96 2 O 1S 0.00079 -0.00151 -0.00655 0.00000 0.00000
97 2S -0.04220 0.02823 0.05429 0.00000 0.00000
98 3S -0.21858 0.14167 0.21328 0.00000 0.00000
99 4S 0.55114 -0.31554 -0.04507 0.00000 0.00000
100 5S 0.11083 -0.06915 -0.59114 0.00000 0.00000
101 6S -1.03559 0.67889 -0.59591 0.00000 0.00000
102 7PX 0.00000 0.00000 0.00000 -1.12707 -1.13013
103 7PY -0.13484 0.15471 -0.12208 0.00000 0.00000
104 7PZ 0.10806 0.20748 0.08428 0.00000 0.00000
105 8PX 0.00000 0.00000 0.00000 1.81171 1.82720
106 8PY 0.18126 -0.20199 0.06188 0.00000 0.00000
107 8PZ -0.13901 -0.25982 -0.07104 0.00000 0.00000
108 9PX 0.00000 0.00000 0.00000 -1.61111 -1.63511
109 9PY -0.42659 0.32978 0.29904 0.00000 0.00000
110 9PZ 0.19286 0.13769 -0.09811 0.00000 0.00000
111 10PX 0.00000 0.00000 0.00000 0.54542 0.47863
112 10PY 1.25505 -1.15370 0.74520 0.00000 0.00000
113 10PZ -0.39613 -0.68135 -0.41302 0.00000 0.00000
114 11PX 0.00000 0.00000 0.00000 -0.19612 -0.15483
115 11PY 0.17276 -0.15137 0.06062 0.00000 0.00000
116 11PZ -0.03254 -0.02490 -0.03885 0.00000 0.00000
117 12D 0 -0.00098 0.01357 -0.00406 0.00000 0.00000
118 12D+1 0.00000 0.00000 0.00000 0.01556 0.01835
119 12D-1 -0.00738 -0.00546 -0.00201 0.00000 0.00000
120 12D+2 -0.01239 0.00851 0.01300 0.00000 0.00000
121 12D-2 0.00000 0.00000 0.00000 -0.02656 -0.02986
122 13D 0 -0.02089 0.11655 -0.04811 0.00000 0.00000
123 13D+1 0.00000 0.00000 0.00000 0.05539 0.06776
124 13D-1 -0.08407 -0.03790 -0.08810 0.00000 0.00000
125 13D+2 -0.09992 0.08943 -0.03098 0.00000 0.00000
126 13D-2 0.00000 0.00000 0.00000 -0.09974 -0.11090
127 14D 0 0.03659 -0.31838 0.18680 0.00000 0.00000
128 14D+1 0.00000 0.00000 0.00000 -0.19175 -0.23648
129 14D-1 0.16948 0.14376 0.35593 0.00000 0.00000
130 14D+2 0.19574 -0.21112 0.24549 0.00000 0.00000
131 14D-2 0.00000 0.00000 0.00000 0.34162 0.39072
132 15D 0 0.20331 -0.49655 0.12963 0.00000 0.00000
133 15D+1 0.00000 0.00000 0.00000 -0.02318 -0.07567
134 15D-1 0.39695 0.20186 0.34493 0.00000 0.00000
135 15D+2 0.59187 -0.57109 0.21939 0.00000 0.00000
136 15D-2 0.00000 0.00000 0.00000 0.05218 0.08735
137 16F 0 0.01618 -0.02047 0.03562 0.00000 0.00000
138 16F+1 0.00000 0.00000 0.00000 -0.01011 -0.00093
139 16F-1 0.00949 0.05351 -0.00192 0.00000 0.00000
140 16F+2 0.02968 0.00013 0.02937 0.00000 0.00000
141 16F-2 0.00000 0.00000 0.00000 0.05035 0.06574
142 16F+3 0.00000 0.00000 0.00000 0.06955 0.05477
143 16F-3 -0.02078 0.02068 0.00335 0.00000 0.00000
144 17F 0 -0.00024 -0.01362 0.03011 0.00000 0.00000
145 17F+1 0.00000 0.00000 0.00000 -0.00280 0.00193
146 17F-1 0.00208 0.02680 -0.01828 0.00000 0.00000
147 17F+2 -0.00640 0.00416 0.04839 0.00000 0.00000
148 17F-2 0.00000 0.00000 0.00000 0.01827 0.02668
149 17F+3 0.00000 0.00000 0.00000 0.02320 0.02383
150 17F-3 0.01671 0.00490 -0.04714 0.00000 0.00000
151 18F 0 0.16435 -0.05280 0.30202 0.00000 0.00000
152 18F+1 0.00000 0.00000 0.00000 0.00345 -0.04156
153 18F-1 -0.02019 0.45237 -0.00746 0.00000 0.00000
154 18F+2 0.29975 0.01852 0.24632 0.00000 0.00000
155 18F-2 0.00000 0.00000 0.00000 0.13816 0.17585
156 18F+3 0.00000 0.00000 0.00000 0.13286 0.18491
157 18F-3 -0.33405 0.28839 -0.05007 0.00000 0.00000
158 19G 0 0.02441 0.04072 0.04020 0.00000 0.00000
159 19G+1 0.00000 0.00000 0.00000 0.00998 0.00731
160 19G-1 -0.01628 0.04644 -0.06963 0.00000 0.00000
161 19G+2 0.02128 0.05544 0.02643 0.00000 0.00000
162 19G-2 0.00000 0.00000 0.00000 0.00680 0.01500
163 19G+3 0.00000 0.00000 0.00000 0.03526 0.03128
164 19G-3 -0.05663 0.00937 -0.02075 0.00000 0.00000
165 19G+4 -0.04566 0.02231 0.01701 0.00000 0.00000
166 19G-4 0.00000 0.00000 0.00000 -0.02346 -0.02587
167 20G 0 0.04704 0.11434 0.09191 0.00000 0.00000
168 20G+1 0.00000 0.00000 0.00000 0.01767 0.01897
169 20G-1 -0.07359 0.13461 -0.18510 0.00000 0.00000
170 20G+2 0.04211 0.16591 0.05789 0.00000 0.00000
171 20G-2 0.00000 0.00000 0.00000 0.01696 0.03596
172 20G+3 0.00000 0.00000 0.00000 0.07570 0.09003
173 20G-3 -0.14680 0.03134 -0.09615 0.00000 0.00000
174 20G+4 -0.12167 0.09278 0.00434 0.00000 0.00000
175 20G-4 0.00000 0.00000 0.00000 -0.06381 -0.06644
176 21H 0 0.04018 0.41428 -0.18455 0.00000 0.00000
177 21H+1 0.00000 0.00000 0.00000 0.00247 0.03832
178 21H-1 -0.29985 -0.14572 -0.56245 0.00000 0.00000
179 21H+2 -0.09919 0.46520 -0.28257 0.00000 0.00000
180 21H-2 0.00000 0.00000 0.00000 -0.02751 -0.01257
181 21H+3 0.00000 0.00000 0.00000 0.02976 0.06023
182 21H-3 -0.30873 -0.25057 -0.25233 0.00000 0.00000
183 21H+4 -0.48039 0.12351 -0.14927 0.00000 0.00000
184 21H-4 0.00000 0.00000 0.00000 -0.09478 -0.07481
185 21H+5 0.00000 0.00000 0.00000 -0.06794 -0.04094
186 21H-5 0.27779 -0.12251 -0.06101 0.00000 0.00000
187 3 O 1S 0.00079 -0.00151 0.00655 0.00000 0.00000
188 2S -0.04220 0.02823 -0.05429 0.00000 0.00000
189 3S -0.21858 0.14167 -0.21328 0.00000 0.00000
190 4S 0.55114 -0.31554 0.04507 0.00000 0.00000
191 5S 0.11083 -0.06915 0.59114 0.00000 0.00000
192 6S -1.03559 0.67889 0.59591 0.00000 0.00000
193 7PX 0.00000 0.00000 0.00000 -1.12707 1.13013
194 7PY 0.13484 -0.15471 -0.12208 0.00000 0.00000
195 7PZ 0.10806 0.20748 -0.08428 0.00000 0.00000
196 8PX 0.00000 0.00000 0.00000 1.81171 -1.82720
197 8PY -0.18126 0.20199 0.06188 0.00000 0.00000
198 8PZ -0.13901 -0.25982 0.07104 0.00000 0.00000
199 9PX 0.00000 0.00000 0.00000 -1.61111 1.63511
200 9PY 0.42659 -0.32978 0.29904 0.00000 0.00000
201 9PZ 0.19286 0.13769 0.09811 0.00000 0.00000
202 10PX 0.00000 0.00000 0.00000 0.54542 -0.47863
203 10PY -1.25505 1.15370 0.74520 0.00000 0.00000
204 10PZ -0.39613 -0.68135 0.41302 0.00000 0.00000
205 11PX 0.00000 0.00000 0.00000 -0.19612 0.15483
206 11PY -0.17276 0.15137 0.06062 0.00000 0.00000
207 11PZ -0.03254 -0.02490 0.03885 0.00000 0.00000
208 12D 0 -0.00098 0.01357 0.00406 0.00000 0.00000
209 12D+1 0.00000 0.00000 0.00000 0.01556 -0.01835
210 12D-1 0.00738 0.00546 -0.00201 0.00000 0.00000
211 12D+2 -0.01239 0.00851 -0.01300 0.00000 0.00000
212 12D-2 0.00000 0.00000 0.00000 0.02656 -0.02986
213 13D 0 -0.02089 0.11655 0.04811 0.00000 0.00000
214 13D+1 0.00000 0.00000 0.00000 0.05539 -0.06776
215 13D-1 0.08407 0.03790 -0.08810 0.00000 0.00000
216 13D+2 -0.09992 0.08943 0.03098 0.00000 0.00000
217 13D-2 0.00000 0.00000 0.00000 0.09974 -0.11090
218 14D 0 0.03659 -0.31838 -0.18680 0.00000 0.00000
219 14D+1 0.00000 0.00000 0.00000 -0.19175 0.23648
220 14D-1 -0.16948 -0.14376 0.35593 0.00000 0.00000
221 14D+2 0.19574 -0.21112 -0.24549 0.00000 0.00000
222 14D-2 0.00000 0.00000 0.00000 -0.34162 0.39072
223 15D 0 0.20331 -0.49655 -0.12963 0.00000 0.00000
224 15D+1 0.00000 0.00000 0.00000 -0.02318 0.07567
225 15D-1 -0.39695 -0.20186 0.34493 0.00000 0.00000
226 15D+2 0.59187 -0.57109 -0.21939 0.00000 0.00000
227 15D-2 0.00000 0.00000 0.00000 -0.05218 0.08735
228 16F 0 0.01618 -0.02047 -0.03562 0.00000 0.00000
229 16F+1 0.00000 0.00000 0.00000 -0.01011 0.00093
230 16F-1 -0.00949 -0.05351 -0.00192 0.00000 0.00000
231 16F+2 0.02968 0.00013 -0.02937 0.00000 0.00000
232 16F-2 0.00000 0.00000 0.00000 -0.05035 0.06574
233 16F+3 0.00000 0.00000 0.00000 0.06955 -0.05477
234 16F-3 0.02078 -0.02068 0.00335 0.00000 0.00000
235 17F 0 -0.00024 -0.01362 -0.03011 0.00000 0.00000
236 17F+1 0.00000 0.00000 0.00000 -0.00280 -0.00193
237 17F-1 -0.00208 -0.02680 -0.01828 0.00000 0.00000
238 17F+2 -0.00640 0.00416 -0.04839 0.00000 0.00000
239 17F-2 0.00000 0.00000 0.00000 -0.01827 0.02668
240 17F+3 0.00000 0.00000 0.00000 0.02320 -0.02383
241 17F-3 -0.01671 -0.00490 -0.04714 0.00000 0.00000
242 18F 0 0.16435 -0.05280 -0.30202 0.00000 0.00000
243 18F+1 0.00000 0.00000 0.00000 0.00345 0.04156
244 18F-1 0.02019 -0.45237 -0.00746 0.00000 0.00000
245 18F+2 0.29975 0.01852 -0.24632 0.00000 0.00000
246 18F-2 0.00000 0.00000 0.00000 -0.13816 0.17585
247 18F+3 0.00000 0.00000 0.00000 0.13286 -0.18491
248 18F-3 0.33405 -0.28839 -0.05007 0.00000 0.00000
249 19G 0 0.02441 0.04072 -0.04020 0.00000 0.00000
250 19G+1 0.00000 0.00000 0.00000 0.00998 -0.00731
251 19G-1 0.01628 -0.04644 -0.06963 0.00000 0.00000
252 19G+2 0.02128 0.05544 -0.02643 0.00000 0.00000
253 19G-2 0.00000 0.00000 0.00000 -0.00680 0.01500
254 19G+3 0.00000 0.00000 0.00000 0.03526 -0.03128
255 19G-3 0.05663 -0.00937 -0.02075 0.00000 0.00000
256 19G+4 -0.04566 0.02231 -0.01701 0.00000 0.00000
257 19G-4 0.00000 0.00000 0.00000 0.02346 -0.02587
258 20G 0 0.04704 0.11434 -0.09191 0.00000 0.00000
259 20G+1 0.00000 0.00000 0.00000 0.01767 -0.01897
260 20G-1 0.07359 -0.13461 -0.18510 0.00000 0.00000
261 20G+2 0.04211 0.16591 -0.05789 0.00000 0.00000
262 20G-2 0.00000 0.00000 0.00000 -0.01696 0.03596
263 20G+3 0.00000 0.00000 0.00000 0.07570 -0.09003
264 20G-3 0.14680 -0.03134 -0.09615 0.00000 0.00000
265 20G+4 -0.12167 0.09278 -0.00434 0.00000 0.00000
266 20G-4 0.00000 0.00000 0.00000 0.06381 -0.06644
267 21H 0 0.04018 0.41428 0.18455 0.00000 0.00000
268 21H+1 0.00000 0.00000 0.00000 0.00247 -0.03832
269 21H-1 0.29985 0.14572 -0.56245 0.00000 0.00000
270 21H+2 -0.09919 0.46520 0.28257 0.00000 0.00000
271 21H-2 0.00000 0.00000 0.00000 0.02751 -0.01257
272 21H+3 0.00000 0.00000 0.00000 0.02976 -0.06023
273 21H-3 0.30873 0.25057 -0.25233 0.00000 0.00000
274 21H+4 -0.48039 0.12351 0.14927 0.00000 0.00000
275 21H-4 0.00000 0.00000 0.00000 0.09478 -0.07481
276 21H+5 0.00000 0.00000 0.00000 -0.06794 0.04094
277 21H-5 -0.27779 0.12251 -0.06101 0.00000 0.00000
226 227 228 229 230
(B2)--V (A1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 16.11168 16.14705 17.28070 17.43894 18.46350
1 1 S 1S 0.00000 -0.00027 -0.00469 0.00000 0.00000
2 2S 0.00000 0.03192 0.11270 0.00000 0.00000
3 3S 0.00000 -0.10162 -0.47803 0.00000 0.00000
4 4S 0.00000 -0.44537 -1.92047 0.00000 0.00000
5 5S 0.00000 0.20132 -0.04180 0.00000 0.00000
6 6S 0.00000 1.28059 5.28991 0.00000 0.00000
7 7S 0.00000 -0.05349 0.23069 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00573 0.00000 0.00000 0.13973 0.00000
10 8PZ 0.00000 0.03410 -0.07612 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00193 0.00000 0.00000 0.04478 0.00000
13 9PZ 0.00000 0.02119 -0.02758 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
15 10PY -0.02657 0.00000 0.00000 -1.68108 0.00000
16 10PZ 0.00000 -0.10022 0.80581 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 11PY -0.17966 0.00000 0.00000 5.37910 0.00000
19 11PZ 0.00000 0.07600 -2.10682 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.67061 0.00000 0.00000 0.43828 0.00000
22 12PZ 0.00000 -0.34184 -1.16815 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.17649 0.00000 0.00000 -0.18616 0.00000
25 13PZ 0.00000 0.05877 0.14465 0.00000 0.00000
26 14D 0 0.00000 0.31844 -0.54547 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 -0.64727 0.00000 0.00000 -0.21370 0.00000
29 14D+2 0.00000 0.14879 -1.05128 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.05690
31 15D 0 0.00000 -0.81678 -0.50462 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.68559 0.00000 0.00000 -3.32743 0.00000
34 15D+2 0.00000 -0.91725 -2.35081 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02379
36 16D 0 0.00000 0.23055 0.07348 0.00000 0.00000
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(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
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261 20G+2 0.18381 0.00000 -0.20433 0.00000 0.05204
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263 20G+3 0.00000 0.16723 0.00000 0.07565 0.00000
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270 21H+2 0.00139 0.00000 -0.00299 0.00000 -0.00235
271 21H-2 0.00000 -0.00010 0.00000 0.02027 0.00000
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274 21H+4 -0.00017 0.00000 -0.00593 0.00000 -0.00779
275 21H-4 0.00000 0.00716 0.00000 0.00240 0.00000
276 21H+5 0.00000 0.00119 0.00000 0.01574 0.00000
277 21H-5 -0.00766 0.00000 0.00218 0.00000 0.01589
236 237 238 239 240
(B2)--V (B1)--V (A1)--V (A2)--V (B2)--V
Eigenvalues -- 18.61672 18.62401 18.88821 18.93693 18.97985
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134 15D-1 0.05042 0.00000 -0.05774 0.00000 0.14206
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143 16F-3 -0.06597 0.00000 0.33931 0.00000 0.37452
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147 17F+2 0.07257 0.00000 -0.02183 0.00000 -0.42088
148 17F-2 0.00000 -0.14728 0.00000 0.11408 0.00000
149 17F+3 0.00000 0.13784 0.00000 -0.23133 0.00000
150 17F-3 0.04630 0.00000 -0.24047 0.00000 -0.26991
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154 18F+2 0.01146 0.00000 -0.00875 0.00000 0.25569
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157 18F-3 0.00029 0.00000 -0.00036 0.00000 0.03120
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162 19G-2 0.00000 -0.05526 0.00000 -0.45881 0.00000
163 19G+3 0.00000 0.31062 0.00000 -0.08228 0.00000
164 19G-3 0.32232 0.00000 0.11684 0.00000 0.22316
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186 21H-5 -0.02018 0.00000 0.04023 0.00000 0.00251
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191 5S -0.15794 0.00000 -0.14715 0.00000 0.58627
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211 12D+2 0.00253 0.00000 -0.02147 0.00000 0.02576
212 12D-2 0.00000 -0.00028 0.00000 0.04580 0.00000
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239 17F-2 0.00000 0.14728 0.00000 0.11408 0.00000
240 17F+3 0.00000 0.13784 0.00000 0.23133 0.00000
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242 18F 0 -0.00857 0.00000 0.02080 0.00000 0.05377
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245 18F+2 -0.01146 0.00000 -0.00875 0.00000 -0.25569
246 18F-2 0.00000 -0.02284 0.00000 0.01774 0.00000
247 18F+3 0.00000 -0.02551 0.00000 0.02436 0.00000
248 18F-3 0.00029 0.00000 0.00036 0.00000 0.03120
249 19G 0 -0.57145 0.00000 0.23471 0.00000 -0.02395
250 19G+1 0.00000 0.50225 0.00000 -0.00503 0.00000
251 19G-1 0.09425 0.00000 0.44436 0.00000 0.14410
252 19G+2 0.24276 0.00000 0.05840 0.00000 0.10160
253 19G-2 0.00000 0.05526 0.00000 -0.45881 0.00000
254 19G+3 0.00000 0.31062 0.00000 0.08228 0.00000
255 19G-3 0.32232 0.00000 -0.11684 0.00000 0.22316
256 19G+4 0.37135 0.00000 0.38857 0.00000 -0.00721
257 19G-4 0.00000 -0.48684 0.00000 -0.42534 0.00000
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259 20G+1 0.00000 -0.22448 0.00000 0.00854 0.00000
260 20G-1 -0.03928 0.00000 -0.23620 0.00000 -0.08901
261 20G+2 -0.11597 0.00000 -0.03415 0.00000 -0.06088
262 20G-2 0.00000 -0.02824 0.00000 0.26383 0.00000
263 20G+3 0.00000 -0.13440 0.00000 -0.04981 0.00000
264 20G-3 -0.14818 0.00000 0.07081 0.00000 -0.13252
265 20G+4 -0.16963 0.00000 -0.22090 0.00000 0.01567
266 20G-4 0.00000 0.21973 0.00000 0.24272 0.00000
267 21H 0 0.01860 0.00000 0.01547 0.00000 0.01041
268 21H+1 0.00000 -0.00981 0.00000 -0.02386 0.00000
269 21H-1 0.01205 0.00000 -0.04059 0.00000 -0.01702
270 21H+2 -0.00203 0.00000 0.01951 0.00000 0.01017
271 21H-2 0.00000 -0.02344 0.00000 0.02003 0.00000
272 21H+3 0.00000 0.00004 0.00000 -0.05890 0.00000
273 21H-3 -0.02846 0.00000 0.00046 0.00000 -0.02005
274 21H+4 0.01070 0.00000 -0.03049 0.00000 0.02014
275 21H-4 0.00000 -0.00211 0.00000 0.00418 0.00000
276 21H+5 0.00000 -0.02143 0.00000 -0.05096 0.00000
277 21H-5 -0.02018 0.00000 -0.04023 0.00000 0.00251
241 242 243 244 245
(A2)--V (B1)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 18.98442 19.00609 19.01976 19.03301 19.05311
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30 14D-2 0.09857 0.00000 0.00000 0.00000 0.00000
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35 15D-2 -0.02172 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.03265 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.04803
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70 21G+2 0.00000 0.00000 0.06782 0.00000 0.00000
71 21G-2 0.00214 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 -0.00563 0.00000 0.10067 0.00000
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.08466
74 21G+4 0.00000 0.00000 0.08828 0.00000 0.00000
75 21G-4 0.04233 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00376 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.00000 0.14503
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128 14D+1 0.01414 -0.04412 0.00000 0.05599 0.00000
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135 15D+2 0.00000 0.00000 -0.12103 0.00000 0.38435
136 15D-2 0.03456 -0.02793 0.00000 0.03096 0.00000
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165 19G+4 0.00000 0.00000 -0.14710 0.00000 0.50341
166 19G-4 -0.08942 -0.13193 0.00000 0.13468 0.00000
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170 20G+2 0.00000 0.00000 -0.00409 0.00000 0.06690
171 20G-2 -0.01141 0.12395 0.00000 -0.33933 0.00000
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174 20G+4 0.00000 0.00000 0.08179 0.00000 -0.32188
175 20G-4 0.04274 0.07558 0.00000 -0.09325 0.00000
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177 21H+1 0.00183 0.00258 0.00000 0.00308 0.00000
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179 21H+2 0.00000 0.00000 0.00149 0.00000 0.00923
180 21H-2 -0.00255 0.02085 0.00000 -0.07457 0.00000
181 21H+3 0.00049 0.02903 0.00000 -0.06420 0.00000
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246 247 248 249 250
(B2)--V (A1)--V (B1)--V (B2)--V (A2)--V
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261 20G+2 -0.37165 0.24414 0.00000 0.06428 0.00000
262 20G-2 0.00000 0.00000 -0.09227 0.00000 0.19490
263 20G+3 0.00000 0.00000 0.41079 0.00000 -0.43846
264 20G-3 -0.15883 0.40520 0.00000 -0.04595 0.00000
265 20G+4 -0.07912 -0.25042 0.00000 -0.06531 0.00000
266 20G-4 0.00000 0.00000 0.35082 0.00000 -0.29860
267 21H 0 -0.02462 0.01539 0.00000 0.05646 0.00000
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269 21H-1 -0.07121 0.05700 0.00000 -0.08310 0.00000
270 21H+2 -0.03007 -0.00286 0.00000 0.08606 0.00000
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272 21H+3 0.00000 0.00000 0.04252 0.00000 -0.07259
273 21H-3 -0.08130 0.06901 0.00000 0.00561 0.00000
274 21H+4 0.02111 -0.08721 0.00000 0.00266 0.00000
275 21H-4 0.00000 0.00000 0.10954 0.00000 -0.10015
276 21H+5 0.00000 0.00000 -0.07759 0.00000 0.05657
277 21H-5 -0.02402 -0.04800 0.00000 -0.01281 0.00000
251 252 253 254 255
(B2)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 19.28057 19.33246 19.33952 19.36233 19.48352
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57 19F-2 0.00000 0.00000 -0.26682 0.00000 0.00000
58 19F+3 0.00000 -0.19296 0.00000 0.00000 0.00000
59 19F-3 -0.20588 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 -0.11762 -0.04123
64 20F-2 0.00000 0.00000 0.04600 0.00000 0.00000
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66 20F-3 -0.05514 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.13706 0.00000 0.00000 0.00000
69 21G-1 0.00653 0.00000 0.00000 0.00000 0.00000
70 21G+2 0.00000 0.00000 0.00000 0.26928 0.05358
71 21G-2 0.00000 0.00000 0.39794 0.00000 0.00000
72 21G+3 0.00000 -0.01606 0.00000 0.00000 0.00000
73 21G-3 0.18378 0.00000 0.00000 0.00000 0.00000
74 21G+4 0.00000 0.00000 0.00000 0.21896 -0.07326
75 21G-4 0.00000 0.00000 0.20083 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.02531 0.00000 0.00000
81 22G+3 0.00000 -0.04204 0.00000 0.00000 0.00000
82 22G-3 0.10564 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00709 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.02172 0.00000 0.00000
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97 2S -0.00532 0.00000 0.00000 0.01146 0.00574
98 3S -0.04913 0.00000 0.00000 0.07422 0.02020
99 4S 0.35515 0.00000 0.00000 -0.21578 0.16445
100 5S -0.84448 0.00000 0.00000 0.12879 -1.14227
101 6S -0.94307 0.00000 0.00000 0.32909 -0.01408
102 7PX 0.00000 -0.00032 -0.00544 0.00000 0.00000
103 7PY 0.07894 0.00000 0.00000 -0.07316 0.08027
104 7PZ 0.00495 0.00000 0.00000 -0.03458 -0.05855
105 8PX 0.00000 0.00031 0.01159 0.00000 0.00000
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107 8PZ 0.00454 0.00000 0.00000 0.07719 0.14826
108 9PX 0.00000 -0.00291 -0.00292 0.00000 0.00000
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110 9PZ -0.04302 0.00000 0.00000 -0.05044 -0.19390
111 10PX 0.00000 -0.04806 -0.13878 0.00000 0.00000
112 10PY 0.95113 0.00000 0.00000 -0.90916 -0.37836
113 10PZ -0.57204 0.00000 0.00000 -0.71470 -0.88142
114 11PX 0.00000 0.01149 -0.00697 0.00000 0.00000
115 11PY 0.15491 0.00000 0.00000 -0.13384 -0.08846
116 11PZ -0.08613 0.00000 0.00000 -0.09064 -0.12539
117 12D 0 -0.07228 0.00000 0.00000 0.11969 0.07566
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119 12D-1 -0.04675 0.00000 0.00000 -0.03162 -0.06824
120 12D+2 -0.03308 0.00000 0.00000 0.09274 0.03982
121 12D-2 0.00000 -0.00763 -0.02718 0.00000 0.00000
122 13D 0 0.01036 0.00000 0.00000 -0.01170 -0.01271
123 13D+1 0.00000 0.00871 0.00243 0.00000 0.00000
124 13D-1 -0.00516 0.00000 0.00000 0.00654 -0.00002
125 13D+2 -0.02138 0.00000 0.00000 -0.00649 -0.01444
126 13D-2 0.00000 0.00612 0.00478 0.00000 0.00000
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128 14D+1 0.00000 0.02460 0.00647 0.00000 0.00000
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130 14D+2 0.19740 0.00000 0.00000 -0.15361 0.05515
131 14D-2 0.00000 0.01346 0.03210 0.00000 0.00000
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133 15D+1 0.00000 -0.23400 0.20656 0.00000 0.00000
134 15D-1 0.35907 0.00000 0.00000 0.17493 0.49842
135 15D+2 0.51633 0.00000 0.00000 -0.49421 -0.51920
136 15D-2 0.00000 -0.11980 0.20197 0.00000 0.00000
137 16F 0 -0.50574 0.00000 0.00000 -0.21707 0.48252
138 16F+1 0.00000 -0.40624 0.61337 0.00000 0.00000
139 16F-1 0.28527 0.00000 0.00000 0.05105 -0.37008
140 16F+2 -0.08974 0.00000 0.00000 -0.05124 0.00464
141 16F-2 0.00000 0.50935 -0.29412 0.00000 0.00000
142 16F+3 0.00000 -0.42671 0.25270 0.00000 0.00000
143 16F-3 -0.50649 0.00000 0.00000 -0.24610 0.34937
144 17F 0 0.39935 0.00000 0.00000 0.19018 -0.40325
145 17F+1 0.00000 0.33215 -0.50113 0.00000 0.00000
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147 17F+2 0.07265 0.00000 0.00000 0.04822 0.00267
148 17F-2 0.00000 -0.41245 0.24370 0.00000 0.00000
149 17F+3 0.00000 0.34797 -0.21197 0.00000 0.00000
150 17F-3 0.39876 0.00000 0.00000 0.18685 -0.31576
151 18F 0 -0.00411 0.00000 0.00000 -0.30684 0.32057
152 18F+1 0.00000 -0.26432 0.40203 0.00000 0.00000
153 18F-1 0.00656 0.00000 0.00000 0.55643 0.23404
154 18F+2 0.20257 0.00000 0.00000 -0.06256 0.13670
155 18F-2 0.00000 0.27791 -0.20740 0.00000 0.00000
156 18F+3 0.00000 -0.27420 0.24663 0.00000 0.00000
157 18F-3 -0.44840 0.00000 0.00000 0.15819 0.44929
158 19G 0 -0.01499 0.00000 0.00000 -0.18199 -0.30423
159 19G+1 0.00000 0.06168 -0.14718 0.00000 0.00000
160 19G-1 0.17760 0.00000 0.00000 -0.62541 0.11991
161 19G+2 0.04129 0.00000 0.00000 -0.39939 -0.29730
162 19G-2 0.00000 -0.36919 0.48011 0.00000 0.00000
163 19G+3 0.00000 -0.12031 0.07907 0.00000 0.00000
164 19G-3 0.28252 0.00000 0.00000 -0.14070 -0.03603
165 19G+4 0.36087 0.00000 0.00000 -0.12529 -0.38349
166 19G-4 0.00000 -0.31676 0.24526 0.00000 0.00000
167 20G 0 0.01785 0.00000 0.00000 0.14788 0.24701
168 20G+1 0.00000 -0.04498 0.09249 0.00000 0.00000
169 20G-1 -0.16497 0.00000 0.00000 0.45185 -0.03739
170 20G+2 -0.02763 0.00000 0.00000 0.30856 0.26366
171 20G-2 0.00000 0.23474 -0.30611 0.00000 0.00000
172 20G+3 0.00000 0.06800 -0.05034 0.00000 0.00000
173 20G-3 -0.21006 0.00000 0.00000 0.10736 0.02286
174 20G+4 -0.24208 0.00000 0.00000 0.12159 0.28401
175 20G-4 0.00000 0.20399 -0.16539 0.00000 0.00000
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177 21H+1 0.00000 0.00402 -0.01361 0.00000 0.00000
178 21H-1 -0.03086 0.00000 0.00000 0.00184 -0.05114
179 21H+2 -0.04320 0.00000 0.00000 0.09858 0.04737
180 21H-2 0.00000 0.02889 -0.02372 0.00000 0.00000
181 21H+3 0.00000 0.03639 -0.04238 0.00000 0.00000
182 21H-3 -0.00812 0.00000 0.00000 -0.03808 -0.04842
183 21H+4 -0.04513 0.00000 0.00000 0.03297 0.02262
184 21H-4 0.00000 0.00705 -0.00203 0.00000 0.00000
185 21H+5 0.00000 0.03500 -0.02674 0.00000 0.00000
186 21H-5 0.03563 0.00000 0.00000 -0.02559 -0.04717
187 3 O 1S 0.00027 0.00000 0.00000 -0.00064 -0.00239
188 2S 0.00532 0.00000 0.00000 0.01146 0.00574
189 3S 0.04913 0.00000 0.00000 0.07422 0.02020
190 4S -0.35515 0.00000 0.00000 -0.21578 0.16445
191 5S 0.84448 0.00000 0.00000 0.12879 -1.14227
192 6S 0.94307 0.00000 0.00000 0.32909 -0.01408
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196 8PX 0.00000 0.00031 -0.01159 0.00000 0.00000
197 8PY -0.21115 0.00000 0.00000 -0.15729 0.21270
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201 9PZ 0.04302 0.00000 0.00000 -0.05044 -0.19390
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211 12D+2 0.03308 0.00000 0.00000 0.09274 0.03982
212 12D-2 0.00000 0.00763 -0.02718 0.00000 0.00000
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238 17F+2 -0.07265 0.00000 0.00000 0.04822 0.00267
239 17F-2 0.00000 0.41245 0.24370 0.00000 0.00000
240 17F+3 0.00000 0.34797 0.21197 0.00000 0.00000
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256 19G+4 -0.36087 0.00000 0.00000 -0.12529 -0.38349
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260 20G-1 -0.16497 0.00000 0.00000 -0.45185 0.03739
261 20G+2 0.02763 0.00000 0.00000 0.30856 0.26366
262 20G-2 0.00000 -0.23474 -0.30611 0.00000 0.00000
263 20G+3 0.00000 0.06800 0.05034 0.00000 0.00000
264 20G-3 -0.21006 0.00000 0.00000 -0.10736 -0.02286
265 20G+4 0.24208 0.00000 0.00000 0.12159 0.28401
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268 21H+1 0.00000 0.00402 0.01361 0.00000 0.00000
269 21H-1 -0.03086 0.00000 0.00000 -0.00184 0.05114
270 21H+2 0.04320 0.00000 0.00000 0.09858 0.04737
271 21H-2 0.00000 -0.02889 -0.02372 0.00000 0.00000
272 21H+3 0.00000 0.03639 0.04238 0.00000 0.00000
273 21H-3 -0.00812 0.00000 0.00000 0.03808 0.04842
274 21H+4 0.04513 0.00000 0.00000 0.03297 0.02262
275 21H-4 0.00000 -0.00705 -0.00203 0.00000 0.00000
276 21H+5 0.00000 0.03500 0.02674 0.00000 0.00000
277 21H-5 0.03563 0.00000 0.00000 0.02559 0.04717
256 257 258 259 260
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 19.61025 19.61861 19.64008 19.88565 20.07573
1 1 S 1S 0.00000 0.00000 0.00000 0.00399 -0.00693
2 2S 0.00000 0.00000 0.00000 -0.00073 0.05825
3 3S 0.00000 0.00000 0.00000 0.10635 -0.37041
4 4S 0.00000 0.00000 0.00000 0.35865 -1.14119
5 5S 0.00000 0.00000 0.00000 -0.05384 -1.35233
6 6S 0.00000 0.00000 0.00000 -0.56229 4.22977
7 7S 0.00000 0.00000 0.00000 0.07713 0.42124
8 8PX 0.03374 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00425 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.02409 -0.04399
11 9PX 0.03835 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.01096 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00740 -0.00438
14 10PX -0.11012 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.02799 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 -0.22347 0.69635
17 11PX 0.57735 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 -0.05544 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.31399 -1.32356
20 12PX 0.79384 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 1.14705 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 -0.13066 -1.53215
23 13PX 0.00514 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.01010 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 -0.06954 0.07409
26 14D 0 0.00000 0.00000 0.00000 0.37924 -0.06471
27 14D+1 -0.30983 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.37522 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.26240 -0.81747
30 14D-2 0.00000 -0.49204 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 -0.06401 -0.28078
32 15D+1 -0.35128 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.89996 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.20435 -1.73692
35 15D-2 0.00000 -0.53949 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.12501 0.07070
37 16D+1 0.01357 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 -0.11569 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.10715 0.29624
40 16D-2 0.00000 0.00659 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 -0.01369 0.00959
42 17D+1 -0.00721 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00991 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 -0.05065 0.06020
45 17D-2 0.00000 -0.00797 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 -0.26627 0.14690
47 18F+1 0.04085 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 -0.56325 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 -0.14396 0.34578
50 18F-2 0.00000 0.24043 0.00000 0.00000 0.00000
51 18F+3 -0.22099 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 -0.31956 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 -0.07853 0.59848
54 19F+1 -0.00815 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 -0.65257 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 -0.24657 1.03306
57 19F-2 0.00000 0.13410 0.00000 0.00000 0.00000
58 19F+3 -0.16139 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 -0.16730 0.00000 0.00000
60 20F 0 0.00000 0.00000 0.00000 -0.04994 0.12251
61 20F+1 0.01092 0.00000 0.00000 0.00000 0.00000
62 20F-1 0.00000 0.00000 -0.07376 0.00000 0.00000
63 20F+2 0.00000 0.00000 0.00000 -0.07076 0.20631
64 20F-2 0.00000 0.05728 0.00000 0.00000 0.00000
65 20F+3 -0.06004 0.00000 0.00000 0.00000 0.00000
66 20F-3 0.00000 0.00000 -0.01486 0.00000 0.00000
67 21G 0 0.00000 0.00000 0.00000 0.28082 -0.04629
68 21G+1 -0.01123 0.00000 0.00000 0.00000 0.00000
69 21G-1 0.00000 0.00000 0.19120 0.00000 0.00000
70 21G+2 0.00000 0.00000 0.00000 0.27288 -0.07866
71 21G-2 0.00000 -0.06210 0.00000 0.00000 0.00000
72 21G+3 0.00218 0.00000 0.00000 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.04252 0.00000 0.00000
74 21G+4 0.00000 0.00000 0.00000 0.10478 0.26741
75 21G-4 0.00000 -0.04001 0.00000 0.00000 0.00000
76 22G 0 0.00000 0.00000 0.00000 0.12090 -0.15261
77 22G+1 -0.00052 0.00000 0.00000 0.00000 0.00000
78 22G-1 0.00000 0.00000 0.00823 0.00000 0.00000
79 22G+2 0.00000 0.00000 0.00000 0.21714 -0.15364
80 22G-2 0.00000 0.01069 0.00000 0.00000 0.00000
81 22G+3 -0.04799 0.00000 0.00000 0.00000 0.00000
82 22G-3 0.00000 0.00000 -0.04701 0.00000 0.00000
83 22G+4 0.00000 0.00000 0.00000 0.02267 0.25279
84 22G-4 0.00000 -0.05037 0.00000 0.00000 0.00000
85 23H 0 0.00000 0.00000 0.00000 -0.25380 -0.09291
86 23H+1 0.04459 0.00000 0.00000 0.00000 0.00000
87 23H-1 0.00000 0.00000 -0.02651 0.00000 0.00000
88 23H+2 0.00000 0.00000 0.00000 -0.27391 -0.14282
89 23H-2 0.00000 0.05923 0.00000 0.00000 0.00000
90 23H+3 0.11304 0.00000 0.00000 0.00000 0.00000
91 23H-3 0.00000 0.00000 -0.04772 0.00000 0.00000
92 23H+4 0.00000 0.00000 0.00000 -0.02668 -0.23944
93 23H-4 0.00000 0.17690 0.00000 0.00000 0.00000
94 23H+5 -0.09184 0.00000 0.00000 0.00000 0.00000
95 23H-5 0.00000 0.00000 -0.04344 0.00000 0.00000
96 2 O 1S 0.00000 0.00000 0.00119 0.00448 -0.01474
97 2S 0.00000 0.00000 -0.00004 -0.00379 0.03194
98 3S 0.00000 0.00000 0.00866 -0.00218 0.12660
99 4S 0.00000 0.00000 -0.10833 -0.19847 0.51732
100 5S 0.00000 0.00000 0.14214 0.87925 -2.94184
101 6S 0.00000 0.00000 -0.18338 -0.24186 -0.29850
102 7PX 0.09149 -0.08893 0.00000 0.00000 0.00000
103 7PY 0.00000 0.00000 -0.01070 -0.20561 0.29374
104 7PZ 0.00000 0.00000 0.07845 -0.06861 -0.22610
105 8PX -0.22525 0.22192 0.00000 0.00000 0.00000
106 8PY 0.00000 0.00000 0.02764 0.51448 -0.80617
107 8PZ 0.00000 0.00000 -0.19440 0.17871 0.61400
108 9PX 0.43774 -0.43637 0.00000 0.00000 0.00000
109 9PY 0.00000 0.00000 0.04077 -0.86466 1.63313
110 9PZ 0.00000 0.00000 0.40240 -0.34653 -1.22384
111 10PX -0.76819 0.74214 0.00000 0.00000 0.00000
112 10PY 0.00000 0.00000 -0.69143 0.24804 0.42717
113 10PZ 0.00000 0.00000 -1.13887 0.34989 -0.07147
114 11PX -0.10914 0.10721 0.00000 0.00000 0.00000
115 11PY 0.00000 0.00000 -0.04705 0.08568 -0.02583
116 11PZ 0.00000 0.00000 -0.15456 0.05248 0.00563
117 12D 0 0.00000 0.00000 0.00765 0.10730 -0.00368
118 12D+1 -0.00950 0.03139 0.00000 0.00000 0.00000
119 12D-1 0.00000 0.00000 0.00134 -0.00303 -0.16519
120 12D+2 0.00000 0.00000 0.03099 0.10711 -0.11901
121 12D-2 0.04190 -0.02474 0.00000 0.00000 0.00000
122 13D 0 0.00000 0.00000 -0.00004 -0.00827 0.00142
123 13D+1 -0.00218 -0.00366 0.00000 0.00000 0.00000
124 13D-1 0.00000 0.00000 0.00635 -0.00565 -0.00375
125 13D+2 0.00000 0.00000 -0.00204 -0.00496 -0.00061
126 13D-2 -0.00425 -0.00404 0.00000 0.00000 0.00000
127 14D 0 0.00000 0.00000 0.03328 -0.33579 0.00362
128 14D+1 0.07292 -0.10543 0.00000 0.00000 0.00000
129 14D-1 0.00000 0.00000 -0.06875 0.08693 0.72420
130 14D+2 0.00000 0.00000 -0.04956 -0.32829 0.49835
131 14D-2 -0.15774 0.15301 0.00000 0.00000 0.00000
132 15D 0 0.00000 0.00000 -0.81656 0.18294 0.02925
133 15D+1 -0.32851 0.28774 0.00000 0.00000 0.00000
134 15D-1 0.00000 0.00000 0.45667 -0.23424 -0.26598
135 15D+2 0.00000 0.00000 -0.48003 0.26897 -0.04433
136 15D-2 0.57665 -0.56587 0.00000 0.00000 0.00000
137 16F 0 0.00000 0.00000 -0.12765 0.06249 -0.38308
138 16F+1 -0.04218 0.01499 0.00000 0.00000 0.00000
139 16F-1 0.00000 0.00000 0.71450 -0.76508 -0.30309
140 16F+2 0.00000 0.00000 0.17010 -0.00256 -0.70195
141 16F-2 0.54143 -0.63408 0.00000 0.00000 0.00000
142 16F+3 0.68196 -0.60093 0.00000 0.00000 0.00000
143 16F-3 0.00000 0.00000 0.23234 -0.54106 0.36054
144 17F 0 0.00000 0.00000 0.11300 -0.05825 0.39370
145 17F+1 0.04013 -0.01381 0.00000 0.00000 0.00000
146 17F-1 0.00000 0.00000 -0.65038 0.73132 0.31525
147 17F+2 0.00000 0.00000 -0.15441 0.01442 0.72288
148 17F-2 -0.48728 0.56728 0.00000 0.00000 0.00000
149 17F+3 -0.60952 0.54532 0.00000 0.00000 0.00000
150 17F-3 0.00000 0.00000 -0.21044 0.51657 -0.36814
151 18F 0 0.00000 0.00000 -0.11581 -0.05497 -0.15696
152 18F+1 -0.05414 -0.01475 0.00000 0.00000 0.00000
153 18F-1 0.00000 0.00000 0.71163 -0.28791 -0.11981
154 18F+2 0.00000 0.00000 0.10679 -0.08532 -0.25697
155 18F-2 0.38765 -0.38787 0.00000 0.00000 0.00000
156 18F+3 0.44458 -0.42886 0.00000 0.00000 0.00000
157 18F-3 0.00000 0.00000 0.29220 -0.23932 0.06685
158 19G 0 0.00000 0.00000 -0.28048 0.04088 0.06183
159 19G+1 -0.04615 0.06653 0.00000 0.00000 0.00000
160 19G-1 0.00000 0.00000 -0.23878 0.02191 -0.06689
161 19G+2 0.00000 0.00000 -0.35497 0.15751 0.10180
162 19G-2 -0.12465 0.03246 0.00000 0.00000 0.00000
163 19G+3 -0.28399 0.29409 0.00000 0.00000 0.00000
164 19G-3 0.00000 0.00000 -0.00312 -0.04654 -0.09694
165 19G+4 0.00000 0.00000 -0.13741 0.13196 0.01150
166 19G-4 0.24817 -0.25878 0.00000 0.00000 0.00000
167 20G 0 0.00000 0.00000 0.19847 0.01682 -0.00069
168 20G+1 0.02579 -0.03976 0.00000 0.00000 0.00000
169 20G-1 0.00000 0.00000 0.16713 0.04056 0.01655
170 20G+2 0.00000 0.00000 0.24996 -0.04854 -0.02133
171 20G-2 0.08587 -0.00805 0.00000 0.00000 0.00000
172 20G+3 0.17558 -0.17229 0.00000 0.00000 0.00000
173 20G-3 0.00000 0.00000 0.01024 0.05835 -0.00911
174 20G+4 0.00000 0.00000 0.10516 -0.04740 -0.05693
175 20G-4 -0.14753 0.16249 0.00000 0.00000 0.00000
176 21H 0 0.00000 0.00000 0.02911 0.04396 0.00663
177 21H+1 0.00983 0.00968 0.00000 0.00000 0.00000
178 21H-1 0.00000 0.00000 -0.02731 -0.02664 -0.02452
179 21H+2 0.00000 0.00000 0.02682 0.03969 -0.00925
180 21H-2 0.00623 0.00489 0.00000 0.00000 0.00000
181 21H+3 0.01659 0.00736 0.00000 0.00000 0.00000
182 21H-3 0.00000 0.00000 -0.02035 -0.00510 -0.01853
183 21H+4 0.00000 0.00000 0.00718 0.02742 -0.04090
184 21H-4 -0.00997 0.01201 0.00000 0.00000 0.00000
185 21H+5 -0.00665 0.01362 0.00000 0.00000 0.00000
186 21H-5 0.00000 0.00000 -0.00962 -0.00796 0.03305
187 3 O 1S 0.00000 0.00000 -0.00119 0.00448 -0.01474
188 2S 0.00000 0.00000 0.00004 -0.00379 0.03194
189 3S 0.00000 0.00000 -0.00866 -0.00218 0.12660
190 4S 0.00000 0.00000 0.10833 -0.19847 0.51732
191 5S 0.00000 0.00000 -0.14214 0.87925 -2.94184
192 6S 0.00000 0.00000 0.18338 -0.24186 -0.29850
193 7PX 0.09149 0.08893 0.00000 0.00000 0.00000
194 7PY 0.00000 0.00000 -0.01070 0.20561 -0.29374
195 7PZ 0.00000 0.00000 -0.07845 -0.06861 -0.22610
196 8PX -0.22525 -0.22192 0.00000 0.00000 0.00000
197 8PY 0.00000 0.00000 0.02764 -0.51448 0.80617
198 8PZ 0.00000 0.00000 0.19440 0.17871 0.61400
199 9PX 0.43774 0.43637 0.00000 0.00000 0.00000
200 9PY 0.00000 0.00000 0.04077 0.86466 -1.63313
201 9PZ 0.00000 0.00000 -0.40240 -0.34653 -1.22384
202 10PX -0.76819 -0.74214 0.00000 0.00000 0.00000
203 10PY 0.00000 0.00000 -0.69143 -0.24804 -0.42717
204 10PZ 0.00000 0.00000 1.13887 0.34989 -0.07147
205 11PX -0.10914 -0.10721 0.00000 0.00000 0.00000
206 11PY 0.00000 0.00000 -0.04705 -0.08568 0.02583
207 11PZ 0.00000 0.00000 0.15456 0.05248 0.00563
208 12D 0 0.00000 0.00000 -0.00765 0.10730 -0.00368
209 12D+1 -0.00950 -0.03139 0.00000 0.00000 0.00000
210 12D-1 0.00000 0.00000 0.00134 0.00303 0.16519
211 12D+2 0.00000 0.00000 -0.03099 0.10711 -0.11901
212 12D-2 -0.04190 -0.02474 0.00000 0.00000 0.00000
213 13D 0 0.00000 0.00000 0.00004 -0.00827 0.00142
214 13D+1 -0.00218 0.00366 0.00000 0.00000 0.00000
215 13D-1 0.00000 0.00000 0.00635 0.00565 0.00375
216 13D+2 0.00000 0.00000 0.00204 -0.00496 -0.00061
217 13D-2 0.00425 -0.00404 0.00000 0.00000 0.00000
218 14D 0 0.00000 0.00000 -0.03328 -0.33579 0.00362
219 14D+1 0.07292 0.10543 0.00000 0.00000 0.00000
220 14D-1 0.00000 0.00000 -0.06875 -0.08693 -0.72420
221 14D+2 0.00000 0.00000 0.04956 -0.32829 0.49835
222 14D-2 0.15774 0.15301 0.00000 0.00000 0.00000
223 15D 0 0.00000 0.00000 0.81656 0.18294 0.02925
224 15D+1 -0.32851 -0.28774 0.00000 0.00000 0.00000
225 15D-1 0.00000 0.00000 0.45667 0.23424 0.26598
226 15D+2 0.00000 0.00000 0.48003 0.26897 -0.04433
227 15D-2 -0.57665 -0.56587 0.00000 0.00000 0.00000
228 16F 0 0.00000 0.00000 0.12765 0.06249 -0.38308
229 16F+1 -0.04218 -0.01499 0.00000 0.00000 0.00000
230 16F-1 0.00000 0.00000 0.71450 0.76508 0.30309
231 16F+2 0.00000 0.00000 -0.17010 -0.00256 -0.70195
232 16F-2 -0.54143 -0.63408 0.00000 0.00000 0.00000
233 16F+3 0.68196 0.60093 0.00000 0.00000 0.00000
234 16F-3 0.00000 0.00000 0.23234 0.54106 -0.36054
235 17F 0 0.00000 0.00000 -0.11300 -0.05825 0.39370
236 17F+1 0.04013 0.01381 0.00000 0.00000 0.00000
237 17F-1 0.00000 0.00000 -0.65038 -0.73132 -0.31525
238 17F+2 0.00000 0.00000 0.15441 0.01442 0.72288
239 17F-2 0.48728 0.56728 0.00000 0.00000 0.00000
240 17F+3 -0.60952 -0.54532 0.00000 0.00000 0.00000
241 17F-3 0.00000 0.00000 -0.21044 -0.51657 0.36814
242 18F 0 0.00000 0.00000 0.11581 -0.05497 -0.15696
243 18F+1 -0.05414 0.01475 0.00000 0.00000 0.00000
244 18F-1 0.00000 0.00000 0.71163 0.28791 0.11981
245 18F+2 0.00000 0.00000 -0.10679 -0.08532 -0.25697
246 18F-2 -0.38765 -0.38787 0.00000 0.00000 0.00000
247 18F+3 0.44458 0.42886 0.00000 0.00000 0.00000
248 18F-3 0.00000 0.00000 0.29220 0.23932 -0.06685
249 19G 0 0.00000 0.00000 0.28048 0.04088 0.06183
250 19G+1 -0.04615 -0.06653 0.00000 0.00000 0.00000
251 19G-1 0.00000 0.00000 -0.23878 -0.02191 0.06689
252 19G+2 0.00000 0.00000 0.35497 0.15751 0.10180
253 19G-2 0.12465 0.03246 0.00000 0.00000 0.00000
254 19G+3 -0.28399 -0.29409 0.00000 0.00000 0.00000
255 19G-3 0.00000 0.00000 -0.00312 0.04654 0.09694
256 19G+4 0.00000 0.00000 0.13741 0.13196 0.01150
257 19G-4 -0.24817 -0.25878 0.00000 0.00000 0.00000
258 20G 0 0.00000 0.00000 -0.19847 0.01682 -0.00069
259 20G+1 0.02579 0.03976 0.00000 0.00000 0.00000
260 20G-1 0.00000 0.00000 0.16713 -0.04056 -0.01655
261 20G+2 0.00000 0.00000 -0.24996 -0.04854 -0.02133
262 20G-2 -0.08587 -0.00805 0.00000 0.00000 0.00000
263 20G+3 0.17558 0.17229 0.00000 0.00000 0.00000
264 20G-3 0.00000 0.00000 0.01024 -0.05835 0.00911
265 20G+4 0.00000 0.00000 -0.10516 -0.04740 -0.05693
266 20G-4 0.14753 0.16249 0.00000 0.00000 0.00000
267 21H 0 0.00000 0.00000 -0.02911 0.04396 0.00663
268 21H+1 0.00983 -0.00968 0.00000 0.00000 0.00000
269 21H-1 0.00000 0.00000 -0.02731 0.02664 0.02452
270 21H+2 0.00000 0.00000 -0.02682 0.03969 -0.00925
271 21H-2 -0.00623 0.00489 0.00000 0.00000 0.00000
272 21H+3 0.01659 -0.00736 0.00000 0.00000 0.00000
273 21H-3 0.00000 0.00000 -0.02035 0.00510 0.01853
274 21H+4 0.00000 0.00000 -0.00718 0.02742 -0.04090
275 21H-4 0.00997 0.01201 0.00000 0.00000 0.00000
276 21H+5 -0.00665 -0.01362 0.00000 0.00000 0.00000
277 21H-5 0.00000 0.00000 -0.00962 0.00796 -0.03305
261 262 263 264 265
(B2)--V (A1)--V (A2)--V (B1)--V (B2)--V
Eigenvalues -- 20.32550 22.01414 22.01626 22.04505 22.11769
1 1 S 1S 0.00000 0.00048 0.00000 0.00000 0.00000
2 2S 0.00000 -0.00081 0.00000 0.00000 0.00000
3 3S 0.00000 0.01983 0.00000 0.00000 0.00000
4 4S 0.00000 0.10220 0.00000 0.00000 0.00000
5 5S 0.00000 -0.17453 0.00000 0.00000 0.00000
6 6S 0.00000 -0.02562 0.00000 0.00000 0.00000
7 7S 0.00000 0.00898 0.00000 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00750 0.00000
9 8PY 0.11841 0.00000 0.00000 0.00000 0.00067
10 8PZ 0.00000 -0.04923 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00944 0.00000
12 9PY 0.03703 0.00000 0.00000 0.00000 0.00092
13 9PZ 0.00000 -0.06158 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00429 0.00000
15 10PY -1.49825 0.00000 0.00000 0.00000 0.03690
16 10PZ 0.00000 -0.05376 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.01107 0.00000
18 11PY 2.83369 0.00000 0.00000 0.00000 -0.28215
19 11PZ 0.00000 0.13601 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 -0.00123 0.00000
21 12PY 4.83081 0.00000 0.00000 0.00000 0.03992
22 12PZ 0.00000 -0.21878 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00229 0.00000
24 13PY 0.07274 0.00000 0.00000 0.00000 0.05318
25 13PZ 0.00000 -0.00145 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.23407 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 -0.10811 0.00000
28 14D-1 -2.06134 0.00000 0.00000 0.00000 -0.56824
29 14D+2 0.00000 0.04662 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 -0.08239 0.00000 0.00000
31 15D 0 0.00000 -0.03907 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.08712 0.00000
33 15D-1 -2.75493 0.00000 0.00000 0.00000 0.16592
34 15D+2 0.00000 0.10625 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.04969 0.00000 0.00000
36 16D 0 0.00000 0.02572 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 -0.04937 0.00000
38 16D-1 0.44350 0.00000 0.00000 0.00000 -0.00087
39 16D+2 0.00000 -0.01716 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 -0.02740 0.00000 0.00000
41 17D 0 0.00000 -0.00732 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.01556 0.00000
43 17D-1 0.07889 0.00000 0.00000 0.00000 -0.00798
44 17D+2 0.00000 0.00311 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00685 0.00000 0.00000
46 18F 0 0.00000 -0.14504 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.13749 0.00000
48 18F-1 0.20236 0.00000 0.00000 0.00000 0.45802
49 18F+2 0.00000 -0.00218 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.12003 0.00000
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178 21H-1 -0.07247 -0.00703 0.00000 0.00000 0.02669
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184 21H-4 0.00000 0.00000 -0.00316 0.00294 0.00000
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186 21H-5 0.00195 -0.01224 0.00000 0.00000 0.01234
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189 3S -0.15342 0.02309 0.00000 0.00000 0.06358
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191 5S 4.29413 0.10628 0.00000 0.00000 0.15508
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201 9PZ 1.26112 -0.03229 0.00000 0.00000 0.09395
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207 11PZ 0.06308 0.01978 0.00000 0.00000 -0.05056
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246 18F-2 0.00000 0.00000 0.02912 -0.00100 0.00000
247 18F+3 0.00000 0.00000 0.05659 0.01581 0.00000
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252 19G+2 -0.00322 0.00008 0.00000 0.00000 -0.00177
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260 20G-1 -0.08275 0.02954 0.00000 0.00000 0.10173
261 20G+2 -0.04859 0.00055 0.00000 0.00000 -0.00067
262 20G-2 0.00000 0.00000 0.06568 -0.05385 0.00000
263 20G+3 0.00000 0.00000 -0.01826 0.00761 0.00000
264 20G-3 -0.03955 -0.02173 0.00000 0.00000 -0.00368
265 20G+4 -0.01974 0.04222 0.00000 0.00000 0.03683
266 20G-4 0.00000 0.00000 0.03982 -0.02406 0.00000
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268 21H+1 0.00000 0.00000 -0.00891 -0.00043 0.00000
269 21H-1 -0.07247 0.00703 0.00000 0.00000 0.02669
270 21H+2 0.02193 -0.00250 0.00000 0.00000 -0.02128
271 21H-2 0.00000 0.00000 0.00453 -0.01910 0.00000
272 21H+3 0.00000 0.00000 -0.01977 0.01594 0.00000
273 21H-3 -0.04457 -0.00150 0.00000 0.00000 0.00116
274 21H+4 0.03130 0.01058 0.00000 0.00000 0.00570
275 21H-4 0.00000 0.00000 -0.00316 -0.00294 0.00000
276 21H+5 0.00000 0.00000 -0.01106 0.00892 0.00000
277 21H-5 0.00195 0.01224 0.00000 0.00000 0.01234
266 267 268 269 270
(B1)--V (A1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 22.59914 22.74772 22.80263 22.99396 23.25137
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5 5S 0.00000 -0.76915 0.00000 0.00000 1.37514
6 6S 0.00000 3.27010 0.00000 0.00000 8.45000
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29 14D+2 0.00000 -0.71568 0.00000 0.00000 -1.03256
30 14D-2 0.00000 0.00000 0.55070 0.00000 0.00000
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32 15D+1 0.65011 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 -1.55687 0.00000
34 15D+2 0.00000 -1.70019 0.00000 0.00000 -2.09996
35 15D-2 0.00000 0.00000 1.83718 0.00000 0.00000
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37 16D+1 -0.15529 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.46563 0.00000
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51 18F+3 0.05230 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.26136 0.00000 0.00000 1.02566
57 19F-2 0.00000 0.00000 -1.11553 0.00000 0.00000
58 19F+3 0.71080 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.57595 0.00000
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61 20F+1 -0.00495 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.02997 0.00000 0.00000
65 20F+3 0.01537 0.00000 0.00000 0.00000 0.00000
66 20F-3 0.00000 0.00000 0.00000 -0.03836 0.00000
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68 21G+1 -0.07265 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.35558 0.00000 0.00000 -0.27231
71 21G-2 0.00000 0.00000 0.18937 0.00000 0.00000
72 21G+3 -0.30164 0.00000 0.00000 0.00000 0.00000
73 21G-3 0.00000 0.00000 0.00000 -0.03257 0.00000
74 21G+4 0.00000 0.28349 0.00000 0.00000 0.03644
75 21G-4 0.00000 0.00000 -0.41234 0.00000 0.00000
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77 22G+1 -0.04459 0.00000 0.00000 0.00000 0.00000
78 22G-1 0.00000 0.00000 0.00000 -0.15324 0.00000
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80 22G-2 0.00000 0.00000 0.09847 0.00000 0.00000
81 22G+3 -0.23397 0.00000 0.00000 0.00000 0.00000
82 22G-3 0.00000 0.00000 0.00000 0.04805 0.00000
83 22G+4 0.00000 0.17816 0.00000 0.00000 0.14741
84 22G-4 0.00000 0.00000 -0.25803 0.00000 0.00000
85 23H 0 0.00000 -0.21841 0.00000 0.00000 0.06453
86 23H+1 0.04103 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.09972 0.00000 0.00000 0.00000 0.00000
91 23H-3 0.00000 0.00000 0.00000 -0.22222 0.00000
92 23H+4 0.00000 -0.09477 0.00000 0.00000 -0.06221
93 23H-4 0.00000 0.00000 0.30103 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 -0.09572 0.00000
96 2 O 1S 0.00000 0.00232 0.00000 -0.00050 0.01920
97 2S 0.00000 -0.00830 0.00000 0.00161 -0.07501
98 3S 0.00000 -0.07355 0.00000 0.00377 -0.59287
99 4S 0.00000 0.44226 0.00000 0.10706 2.13344
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179 21H+2 0.00000 0.06177 0.00000 -0.03310 -0.03797
180 21H-2 0.01201 0.00000 -0.00819 0.00000 0.00000
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186 21H-5 0.00000 -0.02178 0.00000 0.01107 0.03744
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189 3S 0.00000 -0.07355 0.00000 -0.00377 -0.59287
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211 12D+2 0.00000 -0.36369 0.00000 -0.52886 0.77248
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239 17F-2 0.08848 0.00000 0.11573 0.00000 0.00000
240 17F+3 -0.11412 0.00000 -0.10129 0.00000 0.00000
241 17F-3 0.00000 -0.04502 0.00000 -0.04594 0.16924
242 18F 0 0.00000 -0.06221 0.00000 -0.06820 0.28897
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245 18F+2 0.00000 0.10781 0.00000 0.08711 0.40906
246 18F-2 0.22172 0.00000 0.37057 0.00000 0.00000
247 18F+3 -0.20326 0.00000 -0.41752 0.00000 0.00000
248 18F-3 0.00000 -0.12746 0.00000 -0.27373 0.35139
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252 19G+2 0.00000 -0.09865 0.00000 -0.12589 -0.02137
253 19G-2 -0.03466 0.00000 -0.03562 0.00000 0.00000
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256 19G+4 0.00000 -0.05043 0.00000 -0.03897 0.06126
257 19G-4 0.07600 0.00000 0.10172 0.00000 0.00000
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259 20G+1 -0.03892 0.00000 -0.04593 0.00000 0.00000
260 20G-1 0.00000 -0.16032 0.00000 -0.13886 0.17624
261 20G+2 0.00000 0.21385 0.00000 0.22529 0.04036
262 20G-2 0.05640 0.00000 0.07411 0.00000 0.00000
263 20G+3 -0.17441 0.00000 -0.23578 0.00000 0.00000
264 20G-3 0.00000 -0.00719 0.00000 0.01592 0.21351
265 20G+4 0.00000 0.09306 0.00000 0.08270 -0.15065
266 20G-4 -0.13538 0.00000 -0.19177 0.00000 0.00000
267 21H 0 0.00000 0.05742 0.00000 0.02083 -0.02407
268 21H+1 -0.00856 0.00000 -0.01617 0.00000 0.00000
269 21H-1 0.00000 0.02865 0.00000 0.01108 0.03232
270 21H+2 0.00000 0.06177 0.00000 0.03310 -0.03797
271 21H-2 -0.01201 0.00000 -0.00819 0.00000 0.00000
272 21H+3 -0.02658 0.00000 -0.03552 0.00000 0.00000
273 21H-3 0.00000 0.03951 0.00000 0.03825 0.02680
274 21H+4 0.00000 0.01541 0.00000 -0.00581 -0.06164
275 21H-4 -0.05689 0.00000 -0.05696 0.00000 0.00000
276 21H+5 0.03924 0.00000 0.03582 0.00000 0.00000
277 21H-5 0.00000 0.02178 0.00000 0.01107 -0.03744
271 272 273 274 275
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 23.35830 25.20627 26.66898 28.61153 62.27567
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28 14D-1 -1.34699 0.00000 0.00000 -2.03778 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 -3.83922 0.00000 0.00000 -4.79859 0.00000
34 15D+2 0.00000 0.00000 -1.60748 0.00000 -0.75573
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 -0.87718 0.00000 0.00000 -1.91536 0.00000
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63 20F+2 0.00000 0.00000 -0.34380 0.00000 0.18743
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 20F+3 0.00000 0.15744 0.00000 0.00000 0.00000
66 20F-3 -0.33495 0.00000 0.00000 0.12332 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 21G+3 0.00000 0.77660 0.00000 0.00000 0.00000
73 21G-3 0.26777 0.00000 0.00000 0.81053 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.22129 0.00000 0.00000 0.00000
82 22G-3 0.42354 0.00000 0.00000 0.42209 0.00000
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98 3S -0.60930 0.00000 0.05260 -0.01452 -3.74446
99 4S 2.46567 0.00000 0.58806 1.45051 3.78883
100 5S -4.73856 0.00000 -3.84386 -5.92783 -2.33669
101 6S -3.67799 0.00000 -2.63722 -3.95247 -2.67359
102 7PX 0.00000 -0.06987 0.00000 0.00000 0.00000
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120 12D+2 0.74735 0.00000 0.00627 0.00048 0.03893
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123 13D+1 0.00000 0.26773 0.00000 0.00000 0.00000
124 13D-1 -1.15013 0.00000 0.13782 -0.21316 -0.11693
125 13D+2 -1.02803 0.00000 -0.06536 -0.09640 -0.09839
126 13D-2 0.00000 -0.42859 0.00000 0.00000 0.00000
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130 14D+2 1.36086 0.00000 0.55025 0.87353 0.07379
131 14D-2 0.00000 0.65764 0.00000 0.00000 0.00000
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134 15D-1 0.94675 0.00000 -0.23664 0.95391 0.91563
135 15D+2 0.83476 0.00000 0.48703 0.38773 0.80457
136 15D-2 0.00000 1.05199 0.00000 0.00000 0.00000
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141 16F-2 0.00000 -0.01359 0.00000 0.00000 0.00000
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146 17F-1 0.04995 0.00000 -0.01523 -0.00157 -0.01896
147 17F+2 0.26244 0.00000 0.09053 0.23643 -0.05972
148 17F-2 0.00000 0.00947 0.00000 0.00000 0.00000
149 17F+3 0.00000 0.03112 0.00000 0.00000 0.00000
150 17F-3 -0.16026 0.00000 -0.10564 -0.15044 0.05173
151 18F 0 0.33402 0.00000 0.07026 0.10927 0.19517
152 18F+1 0.00000 -0.06183 0.00000 0.00000 0.00000
153 18F-1 0.05455 0.00000 -0.47116 0.23699 0.05901
154 18F+2 0.52133 0.00000 -0.16641 0.21428 0.30967
155 18F-2 0.00000 0.54811 0.00000 0.00000 0.00000
156 18F+3 0.00000 0.54333 0.00000 0.00000 0.00000
157 18F-3 -0.40678 0.00000 -0.05778 -0.07420 -0.24003
158 19G 0 -0.03487 0.00000 0.05663 0.02301 -0.00905
159 19G+1 0.00000 -0.01871 0.00000 0.00000 0.00000
160 19G-1 0.05885 0.00000 -0.01638 -0.04996 0.01190
161 19G+2 -0.03379 0.00000 0.06165 0.02828 -0.00717
162 19G-2 0.00000 -0.02205 0.00000 0.00000 0.00000
163 19G+3 0.00000 -0.06782 0.00000 0.00000 0.00000
164 19G-3 0.08059 0.00000 -0.07325 -0.08226 0.01730
165 19G+4 0.05264 0.00000 -0.03955 -0.05378 0.01301
166 19G-4 0.00000 0.05166 0.00000 0.00000 0.00000
167 20G 0 0.09685 0.00000 -0.12971 0.00231 0.02444
168 20G+1 0.00000 0.04610 0.00000 0.00000 0.00000
169 20G-1 -0.15481 0.00000 -0.01098 0.03272 -0.04202
170 20G+2 0.09896 0.00000 -0.15599 -0.00094 0.01829
171 20G-2 0.00000 0.05778 0.00000 0.00000 0.00000
172 20G+3 0.00000 0.18941 0.00000 0.00000 0.00000
173 20G-3 -0.22141 0.00000 0.11204 0.06023 -0.05259
174 20G+4 -0.13584 0.00000 0.03270 0.05327 -0.03791
175 20G-4 0.00000 -0.15139 0.00000 0.00000 0.00000
176 21H 0 -0.00594 0.00000 -0.00558 -0.00112 -0.00477
177 21H+1 0.00000 -0.00081 0.00000 0.00000 0.00000
178 21H-1 -0.05112 0.00000 0.05998 0.03272 -0.00501
179 21H+2 -0.01749 0.00000 0.00915 0.01554 -0.00503
180 21H-2 0.00000 -0.00590 0.00000 0.00000 0.00000
181 21H+3 0.00000 0.00364 0.00000 0.00000 0.00000
182 21H-3 -0.04132 0.00000 0.04282 0.03017 -0.00195
183 21H+4 -0.04929 0.00000 0.03992 0.05517 -0.00337
184 21H-4 0.00000 -0.01968 0.00000 0.00000 0.00000
185 21H+5 0.00000 -0.01700 0.00000 0.00000 0.00000
186 21H-5 0.02351 0.00000 -0.01532 -0.03691 0.00145
187 3 O 1S -0.01789 0.00000 -0.00869 0.01718 -1.86056
188 2S 0.07425 0.00000 0.00886 -0.00019 -3.42366
189 3S 0.60930 0.00000 0.05260 0.01452 -3.74446
190 4S -2.46567 0.00000 0.58806 -1.45051 3.78883
191 5S 4.73856 0.00000 -3.84386 5.92783 -2.33669
192 6S 3.67799 0.00000 -2.63722 3.95247 -2.67359
193 7PX 0.00000 -0.06987 0.00000 0.00000 0.00000
194 7PY 0.29242 0.00000 -0.08373 0.15690 0.01180
195 7PZ 0.16655 0.00000 0.00274 0.09803 0.00377
196 8PX 0.00000 0.20497 0.00000 0.00000 0.00000
197 8PY -0.87715 0.00000 0.38873 -0.72867 -0.09497
198 8PZ -0.49835 0.00000 0.06284 -0.44004 -0.04394
199 9PX 0.00000 -0.19549 0.00000 0.00000 0.00000
200 9PY 1.35407 0.00000 -1.32804 2.17290 0.68744
201 9PZ 0.77027 0.00000 -0.56144 1.23742 0.36415
202 10PX 0.00000 -1.80743 0.00000 0.00000 0.00000
203 10PY 3.59685 0.00000 -2.34425 2.79522 -2.61633
204 10PZ 2.05305 0.00000 0.05186 2.58458 -1.51523
205 11PX 0.00000 -0.17523 0.00000 0.00000 0.00000
206 11PY 0.32860 0.00000 -0.29608 0.39679 -0.30499
207 11PZ 0.22972 0.00000 -0.01452 0.29950 -0.18568
208 12D 0 -0.17490 0.00000 0.11896 0.02364 0.00608
209 12D+1 0.00000 -0.16373 0.00000 0.00000 0.00000
210 12D-1 0.83426 0.00000 0.09923 0.05241 -0.04599
211 12D+2 -0.74735 0.00000 0.00627 -0.00048 0.03893
212 12D-2 0.00000 -0.25838 0.00000 0.00000 0.00000
213 13D 0 0.23714 0.00000 -0.22796 -0.02603 -0.01657
214 13D+1 0.00000 0.26773 0.00000 0.00000 0.00000
215 13D-1 -1.15013 0.00000 -0.13782 -0.21316 0.11693
216 13D+2 1.02803 0.00000 -0.06536 0.09640 -0.09839
217 13D-2 0.00000 0.42859 0.00000 0.00000 0.00000
218 14D 0 -0.30854 0.00000 0.47724 -0.10011 0.01115
219 14D+1 0.00000 -0.39877 0.00000 0.00000 0.00000
220 14D-1 1.52278 0.00000 -0.20683 1.18000 -0.09901
221 14D+2 -1.36086 0.00000 0.55025 -0.87353 0.07379
222 14D-2 0.00000 -0.65764 0.00000 0.00000 0.00000
223 15D 0 -0.17813 0.00000 0.68350 0.26820 0.14824
224 15D+1 0.00000 -0.62165 0.00000 0.00000 0.00000
225 15D-1 0.94675 0.00000 0.23664 0.95391 -0.91563
226 15D+2 -0.83476 0.00000 0.48703 -0.38773 0.80457
227 15D-2 0.00000 -1.05199 0.00000 0.00000 0.00000
228 16F 0 0.11113 0.00000 0.01006 0.04278 0.00662
229 16F+1 0.00000 -0.00655 0.00000 0.00000 0.00000
230 16F-1 -0.03650 0.00000 -0.02252 0.00791 -0.00520
231 16F+2 0.18430 0.00000 -0.00810 0.06206 0.01262
232 16F-2 0.00000 0.01359 0.00000 0.00000 0.00000
233 16F+3 0.00000 -0.02745 0.00000 0.00000 0.00000
234 16F-3 0.11123 0.00000 -0.03080 0.03069 0.01285
235 17F 0 -0.15824 0.00000 0.02687 -0.15298 -0.03372
236 17F+1 0.00000 0.01093 0.00000 0.00000 0.00000
237 17F-1 0.04995 0.00000 0.01523 -0.00157 0.01896
238 17F+2 -0.26244 0.00000 0.09053 -0.23643 -0.05972
239 17F-2 0.00000 -0.00947 0.00000 0.00000 0.00000
240 17F+3 0.00000 0.03112 0.00000 0.00000 0.00000
241 17F-3 -0.16026 0.00000 0.10564 -0.15044 -0.05173
242 18F 0 -0.33402 0.00000 0.07026 -0.10927 0.19517
243 18F+1 0.00000 -0.06183 0.00000 0.00000 0.00000
244 18F-1 0.05455 0.00000 0.47116 0.23699 -0.05901
245 18F+2 -0.52133 0.00000 -0.16641 -0.21428 0.30967
246 18F-2 0.00000 -0.54811 0.00000 0.00000 0.00000
247 18F+3 0.00000 0.54333 0.00000 0.00000 0.00000
248 18F-3 -0.40678 0.00000 0.05778 -0.07420 0.24003
249 19G 0 0.03487 0.00000 0.05663 -0.02301 -0.00905
250 19G+1 0.00000 -0.01871 0.00000 0.00000 0.00000
251 19G-1 0.05885 0.00000 0.01638 -0.04996 -0.01190
252 19G+2 0.03379 0.00000 0.06165 -0.02828 -0.00717
253 19G-2 0.00000 0.02205 0.00000 0.00000 0.00000
254 19G+3 0.00000 -0.06782 0.00000 0.00000 0.00000
255 19G-3 0.08059 0.00000 0.07325 -0.08226 -0.01730
256 19G+4 -0.05264 0.00000 -0.03955 0.05378 0.01301
257 19G-4 0.00000 -0.05166 0.00000 0.00000 0.00000
258 20G 0 -0.09685 0.00000 -0.12971 -0.00231 0.02444
259 20G+1 0.00000 0.04610 0.00000 0.00000 0.00000
260 20G-1 -0.15481 0.00000 0.01098 0.03272 0.04202
261 20G+2 -0.09896 0.00000 -0.15599 0.00094 0.01829
262 20G-2 0.00000 -0.05778 0.00000 0.00000 0.00000
263 20G+3 0.00000 0.18941 0.00000 0.00000 0.00000
264 20G-3 -0.22141 0.00000 -0.11204 0.06023 0.05259
265 20G+4 0.13584 0.00000 0.03270 -0.05327 -0.03791
266 20G-4 0.00000 0.15139 0.00000 0.00000 0.00000
267 21H 0 0.00594 0.00000 -0.00558 0.00112 -0.00477
268 21H+1 0.00000 -0.00081 0.00000 0.00000 0.00000
269 21H-1 -0.05112 0.00000 -0.05998 0.03272 0.00501
270 21H+2 0.01749 0.00000 0.00915 -0.01554 -0.00503
271 21H-2 0.00000 0.00590 0.00000 0.00000 0.00000
272 21H+3 0.00000 0.00364 0.00000 0.00000 0.00000
273 21H-3 -0.04132 0.00000 -0.04282 0.03017 0.00195
274 21H+4 0.04929 0.00000 0.03992 -0.05517 -0.00337
275 21H-4 0.00000 0.01968 0.00000 0.00000 0.00000
276 21H+5 0.00000 -0.01700 0.00000 0.00000 0.00000
277 21H-5 0.02351 0.00000 0.01532 -0.03691 -0.00145
276 277
(B2)--V (A1)--V
Eigenvalues -- 62.36342 68.91864
1 1 S 1S 0.00000 2.10311
2 2S 0.00000 7.31505
3 3S 0.00000 16.45728
4 4S 0.00000 17.34886
5 5S 0.00000 -11.98858
6 6S 0.00000 -5.69789
7 7S 0.00000 0.02264
8 8PX 0.00000 0.00000
9 8PY 0.03591 0.00000
10 8PZ 0.00000 -0.19546
11 9PX 0.00000 0.00000
12 9PY 0.06663 0.00000
13 9PZ 0.00000 -0.38941
14 10PX 0.00000 0.00000
15 10PY -0.12374 0.00000
16 10PZ 0.00000 -1.66122
17 11PX 0.00000 0.00000
18 11PY 2.12110 0.00000
19 11PZ 0.00000 5.25215
20 12PX 0.00000 0.00000
21 12PY 3.05603 0.00000
22 12PZ 0.00000 0.27900
23 13PX 0.00000 0.00000
24 13PY 0.12905 0.00000
25 13PZ 0.00000 -0.08873
26 14D 0 0.00000 -0.04672
27 14D+1 0.00000 0.00000
28 14D-1 -1.12859 0.00000
29 14D+2 0.00000 -0.44113
30 14D-2 0.00000 0.00000
31 15D 0 0.00000 1.23244
32 15D+1 0.00000 0.00000
33 15D-1 -0.74336 0.00000
34 15D+2 0.00000 4.26021
35 15D-2 0.00000 0.00000
36 16D 0 0.00000 -0.27308
37 16D+1 0.00000 0.00000
38 16D-1 -0.16728 0.00000
39 16D+2 0.00000 -0.58771
40 16D-2 0.00000 0.00000
41 17D 0 0.00000 0.05148
42 17D+1 0.00000 0.00000
43 17D-1 0.04525 0.00000
44 17D+2 0.00000 0.03787
45 17D-2 0.00000 0.00000
46 18F 0 0.00000 0.56732
47 18F+1 0.00000 0.00000
48 18F-1 0.28477 0.00000
49 18F+2 0.00000 0.80307
50 18F-2 0.00000 0.00000
51 18F+3 0.00000 0.00000
52 18F-3 -0.06000 0.00000
53 19F 0 0.00000 -1.25496
54 19F+1 0.00000 0.00000
55 19F-1 -0.03499 0.00000
56 19F+2 0.00000 -1.86165
57 19F-2 0.00000 0.00000
58 19F+3 0.00000 0.00000
59 19F-3 0.09997 0.00000
60 20F 0 0.00000 -0.10308
61 20F+1 0.00000 0.00000
62 20F-1 0.02331 0.00000
63 20F+2 0.00000 -0.21723
64 20F-2 0.00000 0.00000
65 20F+3 0.00000 0.00000
66 20F-3 -0.11705 0.00000
67 21G 0 0.00000 -0.10683
68 21G+1 0.00000 0.00000
69 21G-1 -0.24170 0.00000
70 21G+2 0.00000 -0.13466
71 21G-2 0.00000 0.00000
72 21G+3 0.00000 0.00000
73 21G-3 -0.21748 0.00000
74 21G+4 0.00000 -0.20760
75 21G-4 0.00000 0.00000
76 22G 0 0.00000 0.21572
77 22G+1 0.00000 0.00000
78 22G-1 0.00767 0.00000
79 22G+2 0.00000 0.20818
80 22G-2 0.00000 0.00000
81 22G+3 0.00000 0.00000
82 22G-3 -0.03016 0.00000
83 22G+4 0.00000 -0.34561
84 22G-4 0.00000 0.00000
85 23H 0 0.00000 0.10746
86 23H+1 0.00000 0.00000
87 23H-1 0.14304 0.00000
88 23H+2 0.00000 0.17481
89 23H-2 0.00000 0.00000
90 23H+3 0.00000 0.00000
91 23H-3 0.10830 0.00000
92 23H+4 0.00000 0.26043
93 23H-4 0.00000 0.00000
94 23H+5 0.00000 0.00000
95 23H-5 -0.06210 0.00000
96 2 O 1S -1.86219 -0.00838
97 2S -3.43063 -0.00414
98 3S -3.76798 0.19473
99 4S 3.83180 -1.69295
100 5S -2.39256 3.32092
101 6S -2.91747 2.40882
102 7PX 0.00000 0.00000
103 7PY -0.01186 -0.11967
104 7PZ 0.00609 0.09584
105 8PX 0.00000 0.00000
106 8PY 0.10232 0.58369
107 8PZ -0.05376 -0.44949
108 9PX 0.00000 0.00000
109 9PY -0.71657 -1.23647
110 9PZ 0.39929 0.95266
111 10PX 0.00000 0.00000
112 10PY 2.68923 -3.22635
113 10PZ -1.30749 2.13257
114 11PX 0.00000 0.00000
115 11PY 0.37515 -0.33251
116 11PZ -0.18205 0.22570
117 12D 0 0.00471 0.00408
118 12D+1 0.00000 0.00000
119 12D-1 0.04121 -0.08450
120 12D+2 0.04332 -0.04955
121 12D-2 0.00000 0.00000
122 13D 0 -0.00896 -0.00686
123 13D+1 0.00000 0.00000
124 13D-1 -0.10113 0.32856
125 13D+2 -0.10686 0.20818
126 13D-2 0.00000 0.00000
127 14D 0 -0.01228 -0.00201
128 14D+1 0.00000 0.00000
129 14D-1 0.05026 -1.20466
130 14D+2 0.07925 -0.80787
131 14D-2 0.00000 0.00000
132 15D 0 0.21152 0.00958
133 15D+1 0.00000 0.00000
134 15D-1 0.80781 -1.44829
135 15D+2 0.77875 -1.17998
136 15D-2 0.00000 0.00000
137 16F 0 0.01188 0.03030
138 16F+1 0.00000 0.00000
139 16F-1 -0.00217 0.01981
140 16F+2 0.01977 0.03558
141 16F-2 0.00000 0.00000
142 16F+3 0.00000 0.00000
143 16F-3 -0.00757 -0.02290
144 17F 0 -0.04530 -0.10261
145 17F+1 0.00000 0.00000
146 17F-1 0.00180 -0.06436
147 17F+2 -0.07739 -0.13729
148 17F-2 0.00000 0.00000
149 17F+3 0.00000 0.00000
150 17F-3 0.04162 0.08366
151 18F 0 0.14041 -0.31257
152 18F+1 0.00000 0.00000
153 18F-1 0.04618 -0.28852
154 18F+2 0.29622 -0.67928
155 18F-2 0.00000 0.00000
156 18F+3 0.00000 0.00000
157 18F-3 -0.20665 0.41060
158 19G 0 -0.00361 0.00582
159 19G+1 0.00000 0.00000
160 19G-1 0.00547 0.00669
161 19G+2 -0.00850 -0.00020
162 19G-2 0.00000 0.00000
163 19G+3 0.00000 0.00000
164 19G-3 0.01865 0.00377
165 19G+4 0.01073 0.00029
166 19G-4 0.00000 0.00000
167 20G 0 0.01092 -0.08304
168 20G+1 0.00000 0.00000
169 20G-1 -0.00285 0.03975
170 20G+2 0.02622 -0.08114
171 20G-2 0.00000 0.00000
172 20G+3 0.00000 0.00000
173 20G-3 -0.04587 0.11154
174 20G+4 -0.02839 0.06620
175 20G-4 0.00000 0.00000
176 21H 0 0.00596 -0.00818
177 21H+1 0.00000 0.00000
178 21H-1 0.00387 -0.00489
179 21H+2 0.00531 -0.00362
180 21H-2 0.00000 0.00000
181 21H+3 0.00000 0.00000
182 21H-3 0.00005 -0.00878
183 21H+4 -0.00017 -0.00539
184 21H-4 0.00000 0.00000
185 21H+5 0.00000 0.00000
186 21H-5 0.00122 -0.00177
187 3 O 1S 1.86219 -0.00838
188 2S 3.43063 -0.00414
189 3S 3.76798 0.19473
190 4S -3.83180 -1.69295
191 5S 2.39256 3.32092
192 6S 2.91747 2.40882
193 7PX 0.00000 0.00000
194 7PY -0.01186 0.11967
195 7PZ -0.00609 0.09584
196 8PX 0.00000 0.00000
197 8PY 0.10232 -0.58369
198 8PZ 0.05376 -0.44949
199 9PX 0.00000 0.00000
200 9PY -0.71657 1.23647
201 9PZ -0.39929 0.95266
202 10PX 0.00000 0.00000
203 10PY 2.68923 3.22635
204 10PZ 1.30749 2.13257
205 11PX 0.00000 0.00000
206 11PY 0.37515 0.33251
207 11PZ 0.18205 0.22570
208 12D 0 -0.00471 0.00408
209 12D+1 0.00000 0.00000
210 12D-1 0.04121 0.08450
211 12D+2 -0.04332 -0.04955
212 12D-2 0.00000 0.00000
213 13D 0 0.00896 -0.00686
214 13D+1 0.00000 0.00000
215 13D-1 -0.10113 -0.32856
216 13D+2 0.10686 0.20818
217 13D-2 0.00000 0.00000
218 14D 0 0.01228 -0.00201
219 14D+1 0.00000 0.00000
220 14D-1 0.05026 1.20466
221 14D+2 -0.07925 -0.80787
222 14D-2 0.00000 0.00000
223 15D 0 -0.21152 0.00958
224 15D+1 0.00000 0.00000
225 15D-1 0.80781 1.44829
226 15D+2 -0.77875 -1.17998
227 15D-2 0.00000 0.00000
228 16F 0 -0.01188 0.03030
229 16F+1 0.00000 0.00000
230 16F-1 -0.00217 -0.01981
231 16F+2 -0.01977 0.03558
232 16F-2 0.00000 0.00000
233 16F+3 0.00000 0.00000
234 16F-3 -0.00757 0.02290
235 17F 0 0.04530 -0.10261
236 17F+1 0.00000 0.00000
237 17F-1 0.00180 0.06436
238 17F+2 0.07739 -0.13729
239 17F-2 0.00000 0.00000
240 17F+3 0.00000 0.00000
241 17F-3 0.04162 -0.08366
242 18F 0 -0.14041 -0.31257
243 18F+1 0.00000 0.00000
244 18F-1 0.04618 0.28852
245 18F+2 -0.29622 -0.67928
246 18F-2 0.00000 0.00000
247 18F+3 0.00000 0.00000
248 18F-3 -0.20665 -0.41060
249 19G 0 0.00361 0.00582
250 19G+1 0.00000 0.00000
251 19G-1 0.00547 -0.00669
252 19G+2 0.00850 -0.00020
253 19G-2 0.00000 0.00000
254 19G+3 0.00000 0.00000
255 19G-3 0.01865 -0.00377
256 19G+4 -0.01073 0.00029
257 19G-4 0.00000 0.00000
258 20G 0 -0.01092 -0.08304
259 20G+1 0.00000 0.00000
260 20G-1 -0.00285 -0.03975
261 20G+2 -0.02622 -0.08114
262 20G-2 0.00000 0.00000
263 20G+3 0.00000 0.00000
264 20G-3 -0.04587 -0.11154
265 20G+4 0.02839 0.06620
266 20G-4 0.00000 0.00000
267 21H 0 -0.00596 -0.00818
268 21H+1 0.00000 0.00000
269 21H-1 0.00387 0.00489
270 21H+2 -0.00531 -0.00362
271 21H-2 0.00000 0.00000
272 21H+3 0.00000 0.00000
273 21H-3 0.00005 0.00878
274 21H+4 0.00017 -0.00539
275 21H-4 0.00000 0.00000
276 21H+5 0.00000 0.00000
277 21H-5 0.00122 0.00177
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08154
2 2S -0.10373 0.12852
3 3S 0.18369 -0.23372 0.45393
4 4S -0.05407 0.06774 -0.13686 0.04226
5 5S 0.03125 -0.04286 0.14792 -0.05595 0.18522
6 6S 0.04398 -0.06121 0.20351 -0.07498 0.23995
7 7S 0.01407 -0.01951 0.06734 -0.02315 0.07259
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PZ -0.00190 0.00239 -0.00832 0.00107 -0.00643
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00281 -0.00431 0.01630 -0.00229 0.01383
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00223 -0.00322 0.01084 -0.00362 0.01045
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00705 -0.00954 0.03551 -0.01085 0.03624
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00838 -0.01132 0.04072 -0.01355 0.04519
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00228 -0.00313 0.01093 -0.00381 0.01242
26 14D 0 0.00121 -0.00169 0.00599 -0.00212 0.00708
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00127 -0.00165 0.00629 -0.00230 0.00857
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00095 -0.00135 0.00490 -0.00178 0.00597
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000
254 19G+3 0.00000 0.00000 0.00000 0.00000
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273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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263 20G+3 0.00000 0.00000 0.00000
264 20G-3 0.00000 0.00000 0.00000 0.00000
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08154
2 2S -0.10373 0.12852
3 3S 0.18369 -0.23372 0.45393
4 4S -0.05407 0.06774 -0.13686 0.04226
5 5S 0.03125 -0.04286 0.14792 -0.05595 0.18522
6 6S 0.04398 -0.06121 0.20351 -0.07498 0.23995
7 7S 0.01407 -0.01951 0.06734 -0.02315 0.07259
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113 10PZ 0.00012 -0.00014 -0.00027 -0.00016 0.00155
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120 12D+2 -0.00003 0.00003 -0.00012 0.00005 -0.00017
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130 14D+2 -0.00039 0.00052 -0.00179 0.00078 -0.00267
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135 15D+2 -0.00017 0.00021 -0.00073 0.00041 -0.00150
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146 17F-1 -0.00001 0.00002 -0.00006 0.00002 -0.00006
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148 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
149 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
150 17F-3 0.00003 -0.00004 0.00014 -0.00007 0.00025
151 18F 0 -0.00007 0.00009 -0.00031 0.00014 -0.00049
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153 18F-1 -0.00003 0.00006 -0.00018 0.00005 -0.00011
154 18F+2 -0.00009 0.00013 -0.00045 0.00020 -0.00067
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161 19G+2 0.00000 0.00000 -0.00001 0.00000 -0.00001
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165 19G+4 0.00000 0.00000 0.00001 0.00000 0.00001
166 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
167 20G 0 -0.00001 0.00002 -0.00007 0.00003 -0.00009
168 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
169 20G-1 0.00001 -0.00001 0.00005 -0.00003 0.00012
170 20G+2 -0.00001 0.00002 -0.00005 0.00002 -0.00007
171 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
172 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
173 20G-3 0.00001 -0.00001 0.00005 -0.00003 0.00012
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175 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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188 2S 0.00007 -0.00010 -0.00111 -0.00006 -0.00462
189 3S -0.00011 0.00016 -0.00057 0.00021 -0.00081
190 4S -0.00017 0.00020 -0.00326 0.00062 -0.00993
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263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 252 253 254 255
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253 19G-2 0.00000 0.00000 0.00000
254 19G+3 0.00000 0.00000 0.00000 0.00000
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256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99951 0.99975 0.99975 0.00000
2 2S 0.67381 0.33690 0.33690 0.00000
3 3S 1.07981 0.53990 0.53990 0.00000
4 4S 0.19271 0.09636 0.09636 0.00000
5 5S 0.58641 0.29321 0.29321 0.00000
6 6S 0.93886 0.46943 0.46943 0.00000
7 7S 0.37187 0.18593 0.18593 0.00000
8 8PX 0.64448 0.32224 0.32224 0.00000
9 8PY 0.65020 0.32510 0.32510 0.00000
10 8PZ 0.65539 0.32769 0.32769 0.00000
11 9PX 1.27142 0.63571 0.63571 0.00000
12 9PY 1.27149 0.63575 0.63575 0.00000
13 9PZ 1.27002 0.63501 0.63501 0.00000
14 10PX 0.13811 0.06906 0.06906 0.00000
15 10PY 0.15385 0.07693 0.07693 0.00000
16 10PZ 0.17727 0.08864 0.08864 0.00000
17 11PX 0.32672 0.16336 0.16336 0.00000
18 11PY 0.39804 0.19902 0.19902 0.00000
19 11PZ 0.53252 0.26626 0.26626 0.00000
20 12PX 0.36291 0.18146 0.18146 0.00000
21 12PY 0.20921 0.10461 0.10461 0.00000
22 12PZ 0.39800 0.19900 0.19900 0.00000
23 13PX 0.04778 0.02389 0.02389 0.00000
24 13PY 0.01675 0.00837 0.00837 0.00000
25 13PZ 0.03595 0.01797 0.01797 0.00000
26 14D 0 0.05539 0.02769 0.02769 0.00000
27 14D+1 0.01143 0.00572 0.00572 0.00000
28 14D-1 0.06665 0.03333 0.03333 0.00000
29 14D+2 0.06019 0.03010 0.03010 0.00000
30 14D-2 0.12368 0.06184 0.06184 0.00000
31 15D 0 0.06294 0.03147 0.03147 0.00000
32 15D+1 0.01501 0.00751 0.00751 0.00000
33 15D-1 0.10858 0.05429 0.05429 0.00000
34 15D+2 0.09425 0.04713 0.04713 0.00000
35 15D-2 0.09788 0.04894 0.04894 0.00000
36 16D 0 0.00876 0.00438 0.00438 0.00000
37 16D+1 0.00234 0.00117 0.00117 0.00000
38 16D-1 0.01981 0.00991 0.00991 0.00000
39 16D+2 0.01745 0.00873 0.00873 0.00000
40 16D-2 0.01399 0.00700 0.00700 0.00000
41 17D 0 0.00186 0.00093 0.00093 0.00000
42 17D+1 0.00044 0.00022 0.00022 0.00000
43 17D-1 0.00394 0.00197 0.00197 0.00000
44 17D+2 0.00358 0.00179 0.00179 0.00000
45 17D-2 0.00289 0.00144 0.00144 0.00000
46 18F 0 0.00290 0.00145 0.00145 0.00000
47 18F+1 -0.00013 -0.00007 -0.00007 0.00000
48 18F-1 0.02168 0.01084 0.01084 0.00000
49 18F+2 0.00875 0.00437 0.00437 0.00000
50 18F-2 0.01624 0.00812 0.00812 0.00000
51 18F+3 0.00536 0.00268 0.00268 0.00000
52 18F-3 0.00344 0.00172 0.00172 0.00000
53 19F 0 0.00459 0.00229 0.00229 0.00000
54 19F+1 0.00003 0.00001 0.00001 0.00000
55 19F-1 0.01753 0.00876 0.00876 0.00000
56 19F+2 0.00621 0.00311 0.00311 0.00000
57 19F-2 0.01236 0.00618 0.00618 0.00000
58 19F+3 0.00519 0.00260 0.00260 0.00000
59 19F-3 0.00382 0.00191 0.00191 0.00000
60 20F 0 0.00114 0.00057 0.00057 0.00000
61 20F+1 0.00000 0.00000 0.00000 0.00000
62 20F-1 0.00375 0.00187 0.00187 0.00000
63 20F+2 0.00234 0.00117 0.00117 0.00000
64 20F-2 0.00189 0.00094 0.00094 0.00000
65 20F+3 0.00119 0.00060 0.00060 0.00000
66 20F-3 0.00149 0.00074 0.00074 0.00000
67 21G 0 0.00188 0.00094 0.00094 0.00000
68 21G+1 0.00019 0.00010 0.00010 0.00000
69 21G-1 0.00167 0.00084 0.00084 0.00000
70 21G+2 0.00372 0.00186 0.00186 0.00000
71 21G-2 0.00059 0.00029 0.00029 0.00000
72 21G+3 0.00248 0.00124 0.00124 0.00000
73 21G-3 0.00125 0.00062 0.00062 0.00000
74 21G+4 0.00172 0.00086 0.00086 0.00000
75 21G-4 0.00367 0.00184 0.00184 0.00000
76 22G 0 0.00031 0.00015 0.00015 0.00000
77 22G+1 0.00002 0.00001 0.00001 0.00000
78 22G-1 0.00059 0.00030 0.00030 0.00000
79 22G+2 0.00072 0.00036 0.00036 0.00000
80 22G-2 0.00008 0.00004 0.00004 0.00000
81 22G+3 0.00055 0.00027 0.00027 0.00000
82 22G-3 0.00061 0.00030 0.00030 0.00000
83 22G+4 0.00041 0.00021 0.00021 0.00000
84 22G-4 0.00053 0.00027 0.00027 0.00000
85 23H 0 0.00042 0.00021 0.00021 0.00000
86 23H+1 0.00002 0.00001 0.00001 0.00000
87 23H-1 0.00037 0.00018 0.00018 0.00000
88 23H+2 0.00069 0.00035 0.00035 0.00000
89 23H-2 0.00004 0.00002 0.00002 0.00000
90 23H+3 0.00013 0.00007 0.00007 0.00000
91 23H-3 0.00051 0.00025 0.00025 0.00000
92 23H+4 0.00032 0.00016 0.00016 0.00000
93 23H-4 0.00081 0.00041 0.00041 0.00000
94 23H+5 0.00016 0.00008 0.00008 0.00000
95 23H-5 0.00010 0.00005 0.00005 0.00000
96 2 O 1S 1.12344 0.56172 0.56172 0.00000
97 2S 0.78317 0.39159 0.39159 0.00000
98 3S 0.09557 0.04778 0.04778 0.00000
99 4S 0.57951 0.28975 0.28975 0.00000
100 5S 0.91903 0.45951 0.45951 0.00000
101 6S 0.25558 0.12779 0.12779 0.00000
102 7PX 0.09017 0.04508 0.04508 0.00000
103 7PY 0.09931 0.04965 0.04965 0.00000
104 7PZ 0.11676 0.05838 0.05838 0.00000
105 8PX 0.25536 0.12768 0.12768 0.00000
106 8PY 0.28406 0.14203 0.14203 0.00000
107 8PZ 0.32867 0.16433 0.16433 0.00000
108 9PX 0.48279 0.24139 0.24139 0.00000
109 9PY 0.52380 0.26190 0.26190 0.00000
110 9PZ 0.58920 0.29460 0.29460 0.00000
111 10PX 0.45052 0.22526 0.22526 0.00000
112 10PY 0.44468 0.22234 0.22234 0.00000
113 10PZ 0.51185 0.25593 0.25593 0.00000
114 11PX 0.14746 0.07373 0.07373 0.00000
115 11PY 0.08742 0.04371 0.04371 0.00000
116 11PZ 0.12310 0.06155 0.06155 0.00000
117 12D 0 0.00002 0.00001 0.00001 0.00000
118 12D+1 0.00001 0.00001 0.00001 0.00000
119 12D-1 0.00005 0.00003 0.00003 0.00000
120 12D+2 0.00004 0.00002 0.00002 0.00000
121 12D-2 0.00003 0.00002 0.00002 0.00000
122 13D 0 0.00028 0.00014 0.00014 0.00000
123 13D+1 0.00016 0.00008 0.00008 0.00000
124 13D-1 0.00071 0.00035 0.00035 0.00000
125 13D+2 0.00055 0.00028 0.00028 0.00000
126 13D-2 0.00045 0.00022 0.00022 0.00000
127 14D 0 0.00276 0.00138 0.00138 0.00000
128 14D+1 0.00153 0.00077 0.00077 0.00000
129 14D-1 0.00542 0.00271 0.00271 0.00000
130 14D+2 0.00436 0.00218 0.00218 0.00000
131 14D-2 0.00440 0.00220 0.00220 0.00000
132 15D 0 0.00464 0.00232 0.00232 0.00000
133 15D+1 0.00275 0.00137 0.00137 0.00000
134 15D-1 0.00404 0.00202 0.00202 0.00000
135 15D+2 0.00456 0.00228 0.00228 0.00000
136 15D-2 0.00738 0.00369 0.00369 0.00000
137 16F 0 0.00000 0.00000 0.00000 0.00000
138 16F+1 0.00000 0.00000 0.00000 0.00000
139 16F-1 0.00000 0.00000 0.00000 0.00000
140 16F+2 0.00000 0.00000 0.00000 0.00000
141 16F-2 0.00000 0.00000 0.00000 0.00000
142 16F+3 0.00000 0.00000 0.00000 0.00000
143 16F-3 0.00000 0.00000 0.00000 0.00000
144 17F 0 0.00010 0.00005 0.00005 0.00000
145 17F+1 0.00000 0.00000 0.00000 0.00000
146 17F-1 0.00022 0.00011 0.00011 0.00000
147 17F+2 0.00022 0.00011 0.00011 0.00000
148 17F-2 0.00017 0.00008 0.00008 0.00000
149 17F+3 0.00015 0.00007 0.00007 0.00000
150 17F-3 0.00013 0.00006 0.00006 0.00000
151 18F 0 0.00036 0.00018 0.00018 0.00000
152 18F+1 -0.00002 -0.00001 -0.00001 0.00000
153 18F-1 0.00110 0.00055 0.00055 0.00000
154 18F+2 0.00059 0.00030 0.00030 0.00000
155 18F-2 0.00066 0.00033 0.00033 0.00000
156 18F+3 0.00066 0.00033 0.00033 0.00000
157 18F-3 0.00041 0.00020 0.00020 0.00000
158 19G 0 0.00000 0.00000 0.00000 0.00000
159 19G+1 0.00000 0.00000 0.00000 0.00000
160 19G-1 0.00000 0.00000 0.00000 0.00000
161 19G+2 0.00000 0.00000 0.00000 0.00000
162 19G-2 0.00000 0.00000 0.00000 0.00000
163 19G+3 0.00000 0.00000 0.00000 0.00000
164 19G-3 0.00000 0.00000 0.00000 0.00000
165 19G+4 0.00000 0.00000 0.00000 0.00000
166 19G-4 0.00000 0.00000 0.00000 0.00000
167 20G 0 0.00003 0.00001 0.00001 0.00000
168 20G+1 0.00000 0.00000 0.00000 0.00000
169 20G-1 0.00008 0.00004 0.00004 0.00000
170 20G+2 0.00006 0.00003 0.00003 0.00000
171 20G-2 0.00001 0.00000 0.00000 0.00000
172 20G+3 0.00007 0.00003 0.00003 0.00000
173 20G-3 0.00009 0.00004 0.00004 0.00000
174 20G+4 0.00003 0.00002 0.00002 0.00000
175 20G-4 0.00004 0.00002 0.00002 0.00000
176 21H 0 0.00000 0.00000 0.00000 0.00000
177 21H+1 0.00000 0.00000 0.00000 0.00000
178 21H-1 0.00000 0.00000 0.00000 0.00000
179 21H+2 0.00000 0.00000 0.00000 0.00000
180 21H-2 0.00000 0.00000 0.00000 0.00000
181 21H+3 0.00000 0.00000 0.00000 0.00000
182 21H-3 0.00000 0.00000 0.00000 0.00000
183 21H+4 0.00000 0.00000 0.00000 0.00000
184 21H-4 0.00000 0.00000 0.00000 0.00000
185 21H+5 0.00000 0.00000 0.00000 0.00000
186 21H-5 0.00000 0.00000 0.00000 0.00000
187 3 O 1S 1.12344 0.56172 0.56172 0.00000
188 2S 0.78317 0.39159 0.39159 0.00000
189 3S 0.09557 0.04778 0.04778 0.00000
190 4S 0.57951 0.28975 0.28975 0.00000
191 5S 0.91903 0.45951 0.45951 0.00000
192 6S 0.25558 0.12779 0.12779 0.00000
193 7PX 0.09017 0.04508 0.04508 0.00000
194 7PY 0.09931 0.04965 0.04965 0.00000
195 7PZ 0.11676 0.05838 0.05838 0.00000
196 8PX 0.25536 0.12768 0.12768 0.00000
197 8PY 0.28406 0.14203 0.14203 0.00000
198 8PZ 0.32867 0.16433 0.16433 0.00000
199 9PX 0.48279 0.24139 0.24139 0.00000
200 9PY 0.52380 0.26190 0.26190 0.00000
201 9PZ 0.58920 0.29460 0.29460 0.00000
202 10PX 0.45052 0.22526 0.22526 0.00000
203 10PY 0.44468 0.22234 0.22234 0.00000
204 10PZ 0.51185 0.25593 0.25593 0.00000
205 11PX 0.14746 0.07373 0.07373 0.00000
206 11PY 0.08742 0.04371 0.04371 0.00000
207 11PZ 0.12310 0.06155 0.06155 0.00000
208 12D 0 0.00002 0.00001 0.00001 0.00000
209 12D+1 0.00001 0.00001 0.00001 0.00000
210 12D-1 0.00005 0.00003 0.00003 0.00000
211 12D+2 0.00004 0.00002 0.00002 0.00000
212 12D-2 0.00003 0.00002 0.00002 0.00000
213 13D 0 0.00028 0.00014 0.00014 0.00000
214 13D+1 0.00016 0.00008 0.00008 0.00000
215 13D-1 0.00071 0.00035 0.00035 0.00000
216 13D+2 0.00055 0.00028 0.00028 0.00000
217 13D-2 0.00045 0.00022 0.00022 0.00000
218 14D 0 0.00276 0.00138 0.00138 0.00000
219 14D+1 0.00153 0.00077 0.00077 0.00000
220 14D-1 0.00542 0.00271 0.00271 0.00000
221 14D+2 0.00436 0.00218 0.00218 0.00000
222 14D-2 0.00440 0.00220 0.00220 0.00000
223 15D 0 0.00464 0.00232 0.00232 0.00000
224 15D+1 0.00275 0.00137 0.00137 0.00000
225 15D-1 0.00404 0.00202 0.00202 0.00000
226 15D+2 0.00456 0.00228 0.00228 0.00000
227 15D-2 0.00738 0.00369 0.00369 0.00000
228 16F 0 0.00000 0.00000 0.00000 0.00000
229 16F+1 0.00000 0.00000 0.00000 0.00000
230 16F-1 0.00000 0.00000 0.00000 0.00000
231 16F+2 0.00000 0.00000 0.00000 0.00000
232 16F-2 0.00000 0.00000 0.00000 0.00000
233 16F+3 0.00000 0.00000 0.00000 0.00000
234 16F-3 0.00000 0.00000 0.00000 0.00000
235 17F 0 0.00010 0.00005 0.00005 0.00000
236 17F+1 0.00000 0.00000 0.00000 0.00000
237 17F-1 0.00022 0.00011 0.00011 0.00000
238 17F+2 0.00022 0.00011 0.00011 0.00000
239 17F-2 0.00017 0.00008 0.00008 0.00000
240 17F+3 0.00015 0.00007 0.00007 0.00000
241 17F-3 0.00013 0.00006 0.00006 0.00000
242 18F 0 0.00036 0.00018 0.00018 0.00000
243 18F+1 -0.00002 -0.00001 -0.00001 0.00000
244 18F-1 0.00110 0.00055 0.00055 0.00000
245 18F+2 0.00059 0.00030 0.00030 0.00000
246 18F-2 0.00066 0.00033 0.00033 0.00000
247 18F+3 0.00066 0.00033 0.00033 0.00000
248 18F-3 0.00041 0.00020 0.00020 0.00000
249 19G 0 0.00000 0.00000 0.00000 0.00000
250 19G+1 0.00000 0.00000 0.00000 0.00000
251 19G-1 0.00000 0.00000 0.00000 0.00000
252 19G+2 0.00000 0.00000 0.00000 0.00000
253 19G-2 0.00000 0.00000 0.00000 0.00000
254 19G+3 0.00000 0.00000 0.00000 0.00000
255 19G-3 0.00000 0.00000 0.00000 0.00000
256 19G+4 0.00000 0.00000 0.00000 0.00000
257 19G-4 0.00000 0.00000 0.00000 0.00000
258 20G 0 0.00003 0.00001 0.00001 0.00000
259 20G+1 0.00000 0.00000 0.00000 0.00000
260 20G-1 0.00008 0.00004 0.00004 0.00000
261 20G+2 0.00006 0.00003 0.00003 0.00000
262 20G-2 0.00001 0.00000 0.00000 0.00000
263 20G+3 0.00007 0.00003 0.00003 0.00000
264 20G-3 0.00009 0.00004 0.00004 0.00000
265 20G+4 0.00003 0.00002 0.00002 0.00000
266 20G-4 0.00004 0.00002 0.00002 0.00000
267 21H 0 0.00000 0.00000 0.00000 0.00000
268 21H+1 0.00000 0.00000 0.00000 0.00000
269 21H-1 0.00000 0.00000 0.00000 0.00000
270 21H+2 0.00000 0.00000 0.00000 0.00000
271 21H-2 0.00000 0.00000 0.00000 0.00000
272 21H+3 0.00000 0.00000 0.00000 0.00000
273 21H-3 0.00000 0.00000 0.00000 0.00000
274 21H+4 0.00000 0.00000 0.00000 0.00000
275 21H-4 0.00000 0.00000 0.00000 0.00000
276 21H+5 0.00000 0.00000 0.00000 0.00000
277 21H-5 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 14.277056 0.520734 0.520734
2 O 0.520734 7.834078 -0.014073
3 O 0.520734 -0.014073 7.834078
Atomic-Atomic Spin Densities.
1 2 3
1 S 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000
3 O 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 S 0.681477 0.000000
2 O -0.340738 0.000000
3 O -0.340738 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.681477 0.000000
2 O -0.340738 0.000000
3 O -0.340738 0.000000
Electronic spatial extent (au): <R**2>= 156.6974
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.0810 Tot= 2.0810
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -20.6802 YY= -27.8211 ZZ= -22.7988
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.0865 YY= -4.0544 ZZ= 0.9679
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5916 XYY= 0.0000
XXY= 0.0000 XXZ= 0.2623 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.9731 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.8283 YYYY= -132.5716 ZZZZ= -41.6196 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -23.9398 XXZZ= -9.6824 YYZZ= -27.5675
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.075175357906D+02 E-N=-1.515633353106D+03 KE= 5.468834397127D+02
Symmetry A1 KE= 3.939720974674D+02
Symmetry A2 KE= 4.263615246474D+00
Symmetry B1 KE= 3.901408902180D+01
Symmetry B2 KE= 1.096336379770D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -92.174905 121.183785
2 (B2)--O -20.625582 29.206277
3 (A1)--O -20.625554 29.206543
4 (A1)--O -9.153992 18.724682
5 (B1)--O -6.836154 17.585359
6 (B2)--O -6.834815 17.601331
7 (A1)--O -6.833720 17.631836
8 (A1)--O -1.497118 2.764194
9 (B2)--O -1.396462 2.960737
10 (A1)--O -0.871086 2.968930
11 (B2)--O -0.698789 2.680241
12 (A1)--O -0.691089 2.107468
13 (B1)--O -0.661010 1.921686
14 (B2)--O -0.544193 2.368232
15 (A2)--O -0.521624 2.131808
16 (A1)--O -0.498042 2.398611
17 (B1)--V 0.006465 2.018660
18 (A1)--V 0.143343 0.807955
19 (B2)--V 0.152916 0.663455
20 (A1)--V 0.184689 0.680894
21 (B1)--V 0.211721 0.728349
22 (A1)--V 0.289147 1.300325
23 (B2)--V 0.301220 0.991937
24 (A1)--V 0.342539 0.739370
25 (B2)--V 0.364206 1.150639
26 (A2)--V 0.387708 0.691870
27 (B1)--V 0.405853 1.164476
28 (A1)--V 0.417991 1.354900
29 (B1)--V 0.465755 0.810548
30 (B2)--V 0.484471 0.959836
31 (A1)--V 0.506612 1.570852
32 (A2)--V 0.522893 1.301530
33 (A1)--V 0.698635 1.513533
34 (B2)--V 0.701301 1.286553
35 (A1)--V 0.764730 1.946536
36 (B2)--V 0.802248 1.688208
37 (B1)--V 0.826724 1.033282
38 (A1)--V 0.853005 1.147600
39 (B1)--V 0.952624 1.942439
40 (A2)--V 0.975813 1.667837
41 (A1)--V 0.980365 2.292690
42 (B2)--V 1.000537 2.408415
43 (B1)--V 1.056057 1.920724
44 (B2)--V 1.060568 1.540882
45 (A1)--V 1.068505 1.977001
46 (A2)--V 1.118206 1.748759
47 (A1)--V 1.138367 1.839025
48 (B1)--V 1.158431 2.333963
49 (B2)--V 1.165099 1.612314
50 (A1)--V 1.167574 2.395111
51 (A2)--V 1.171099 1.391260
52 (A1)--V 1.302681 2.139711
53 (B2)--V 1.340008 2.125995
54 (B2)--V 1.392007 2.112591
55 (B1)--V 1.410025 1.953331
56 (A2)--V 1.421116 2.349859
57 (B1)--V 1.424512 1.833710
58 (A1)--V 1.435539 2.152487
59 (A1)--V 1.503827 2.956320
60 (B2)--V 1.524911 3.357839
61 (B2)--V 1.648293 2.660870
62 (B1)--V 1.877138 3.001091
63 (A2)--V 1.877687 2.904652
64 (A1)--V 1.901648 3.114680
65 (B2)--V 1.965944 2.995043
66 (A1)--V 2.005143 2.690089
67 (A1)--V 2.066773 3.280704
68 (B1)--V 2.081938 2.412268
69 (B2)--V 2.111938 3.169489
70 (A1)--V 2.154603 2.766236
71 (A2)--V 2.198104 2.887993
72 (B1)--V 2.200816 2.787709
73 (B2)--V 2.256132 3.318774
74 (B1)--V 2.269984 2.973473
75 (A1)--V 2.292592 2.992041
76 (B2)--V 2.314856 3.071086
77 (A2)--V 2.374495 2.766468
78 (A1)--V 2.388837 3.203837
79 (A2)--V 2.462711 2.971854
80 (B2)--V 2.499061 2.905604
81 (A1)--V 2.506524 3.590995
82 (B2)--V 2.513289 3.003492
83 (B1)--V 2.549430 3.191420
84 (A1)--V 2.595276 3.858752
85 (A2)--V 2.599005 3.013658
86 (B2)--V 2.707213 3.791199
87 (B1)--V 2.707718 3.160976
88 (A1)--V 2.732249 3.230650
89 (B1)--V 2.986467 4.149454
90 (A1)--V 3.035894 4.691532
91 (A2)--V 3.069677 4.385563
92 (B2)--V 3.085746 3.722198
93 (A2)--V 3.098419 3.754249
94 (B1)--V 3.148073 4.722674
95 (A1)--V 3.148118 4.327206
96 (A1)--V 3.163617 4.096253
97 (B2)--V 3.167255 3.638787
98 (A1)--V 3.240842 4.093146
99 (B2)--V 3.257244 4.283406
100 (B1)--V 3.317507 4.112553
101 (B2)--V 3.328324 4.951475
102 (A2)--V 3.379407 4.078597
103 (A1)--V 3.396114 5.010737
104 (B1)--V 3.498367 4.566443
105 (A2)--V 3.503643 4.076611
106 (A1)--V 3.508294 6.408541
107 (B2)--V 3.561058 4.805746
108 (B1)--V 3.590746 6.864640
109 (B2)--V 3.622563 5.612158
110 (A1)--V 3.794948 4.800575
111 (A1)--V 4.020355 7.164940
112 (B2)--V 4.258908 6.532738
113 (A2)--V 4.559321 6.140263
114 (B2)--V 4.563287 6.302599
115 (B1)--V 4.613541 7.398484
116 (A1)--V 4.666852 6.695313
117 (A2)--V 4.876954 7.964729
118 (A1)--V 4.882649 8.367419
119 (B1)--V 4.898722 8.026179
120 (B2)--V 4.903639 7.328082
121 (A2)--V 4.961342 6.441331
122 (B1)--V 4.974823 6.269402
123 (B2)--V 4.983075 7.263186
124 (A1)--V 4.985379 6.148061
125 (B2)--V 4.988263 7.228072
126 (B1)--V 5.003292 5.920638
127 (A1)--V 5.040689 6.752680
128 (B1)--V 5.048564 6.598853
129 (A1)--V 5.091521 7.945466
130 (B2)--V 5.108278 7.062752
131 (A2)--V 5.201084 6.084598
132 (A1)--V 5.251850 7.097706
133 (B2)--V 5.494276 6.563802
134 (B1)--V 5.526821 6.416717
135 (A1)--V 5.589752 7.649981
136 (B1)--V 5.708311 6.798886
137 (A1)--V 5.716047 7.261853
138 (A2)--V 5.736506 6.618648
139 (B2)--V 5.793125 7.480823
140 (B2)--V 5.828290 7.596925
141 (A1)--V 5.851752 8.075012
142 (A1)--V 5.857320 9.602315
143 (A2)--V 5.859041 6.881764
144 (B1)--V 5.887004 6.915008
145 (A1)--V 5.942420 7.702398
146 (B2)--V 5.956366 6.880637
147 (A2)--V 5.985016 6.560461
148 (B1)--V 6.037866 6.932050
149 (A1)--V 6.045336 7.338989
150 (B2)--V 6.071951 7.372080
151 (A1)--V 6.169661 7.311518
152 (A2)--V 6.178993 7.560054
153 (B1)--V 6.206987 7.514070
154 (B2)--V 6.362143 7.787656
155 (B1)--V 6.569833 7.185770
156 (A2)--V 6.571469 7.170854
157 (A1)--V 6.592745 7.647582
158 (B2)--V 6.754871 7.582784
159 (A1)--V 7.040464 11.195578
160 (B2)--V 7.054195 9.321761
161 (A2)--V 7.123675 8.016983
162 (B2)--V 7.137490 8.285237
163 (B1)--V 7.162822 8.047559
164 (A1)--V 7.181261 8.059843
165 (A1)--V 7.234529 9.048552
166 (A2)--V 7.366896 8.564023
167 (B2)--V 7.371007 8.450492
168 (B1)--V 7.548052 8.676095
169 (A2)--V 7.556121 8.673577
170 (B1)--V 7.565306 8.819804
171 (B2)--V 7.582543 8.360607
172 (A1)--V 7.594907 9.069028
173 (B2)--V 7.623989 9.006636
174 (A1)--V 7.644707 8.748409
175 (A2)--V 7.653588 8.598030
176 (B1)--V 7.755326 8.670634
177 (B2)--V 7.793826 9.079446
178 (A1)--V 7.898992 9.128595
179 (B2)--V 8.114916 9.166633
180 (B1)--V 8.135606 9.305519
181 (A2)--V 8.180606 9.434754
182 (A1)--V 8.359428 10.993421
183 (A1)--V 8.461065 10.927937
184 (A2)--V 8.510553 10.466635
185 (B1)--V 8.529631 10.604721
186 (A1)--V 8.621697 10.573091
187 (B2)--V 8.623919 12.015603
188 (B2)--V 8.821106 10.660955
189 (B1)--V 9.254260 14.375235
190 (A1)--V 9.267149 14.923797
191 (A2)--V 9.393488 13.375200
192 (B2)--V 9.545956 13.758777
193 (A1)--V 9.633536 13.997436
194 (B1)--V 9.842014 12.789185
195 (B2)--V 9.994195 12.933304
196 (A1)--V 10.200265 14.128647
197 (A2)--V 10.217952 13.931901
198 (B2)--V 10.902059 15.719043
199 (A1)--V 10.930411 16.658408
200 (B2)--V 12.012642 20.744606
201 (A1)--V 12.014921 20.163341
202 (B2)--V 14.206916 15.092635
203 (A2)--V 14.207655 15.087337
204 (B1)--V 14.222426 15.074732
205 (A1)--V 14.222493 15.074814
206 (B2)--V 14.223274 15.077558
207 (A2)--V 14.223355 15.076899
208 (A1)--V 14.228127 15.114813
209 (B1)--V 14.230740 15.110635
210 (B1)--V 14.308109 15.241843
211 (A2)--V 14.313923 15.237918
212 (A1)--V 14.314229 15.272820
213 (B2)--V 14.397574 15.362734
214 (A1)--V 14.536513 15.594539
215 (A2)--V 14.628046 15.686656
216 (B1)--V 14.663863 15.747260
217 (B2)--V 14.667695 16.027776
218 (A2)--V 14.761200 16.137772
219 (B1)--V 14.783681 16.193809
220 (B2)--V 14.791730 15.996408
221 (A1)--V 14.834752 16.583765
222 (A1)--V 14.948290 16.702668
223 (B2)--V 14.990017 16.514569
224 (B1)--V 15.988641 27.435789
225 (A2)--V 16.010760 27.442482
226 (B2)--V 16.111681 27.732959
227 (A1)--V 16.147053 27.171232
228 (A1)--V 17.280703 27.608556
229 (B2)--V 17.438937 27.592488
230 (A2)--V 18.463500 20.474709
231 (B2)--V 18.464328 20.478715
232 (B1)--V 18.476525 20.484226
233 (A1)--V 18.476532 20.491065
234 (A2)--V 18.574464 20.674592
235 (A1)--V 18.613538 20.805921
236 (B2)--V 18.616720 20.714469
237 (B1)--V 18.624008 20.829302
238 (A1)--V 18.888214 21.515535
239 (A2)--V 18.936925 21.604174
240 (B2)--V 18.979854 22.253260
241 (A2)--V 18.984420 22.323076
242 (B1)--V 19.006087 22.245350
243 (A1)--V 19.019763 22.252294
244 (B1)--V 19.033009 21.553803
245 (B2)--V 19.053111 21.929873
246 (B2)--V 19.206393 22.029519
247 (A1)--V 19.207545 21.982521
248 (B1)--V 19.264879 21.926216
249 (B2)--V 19.270045 21.600216
250 (A2)--V 19.272317 21.882237
251 (B2)--V 19.280572 22.347604
252 (B1)--V 19.332458 22.206766
253 (A2)--V 19.339517 22.098959
254 (A1)--V 19.362327 21.725711
255 (A1)--V 19.483522 22.327792
256 (B1)--V 19.610247 22.767546
257 (A2)--V 19.618609 22.762084
258 (B2)--V 19.640085 22.524185
259 (A1)--V 19.885653 23.534567
260 (A1)--V 20.075729 24.440092
261 (B2)--V 20.325504 25.070335
262 (A1)--V 22.014141 28.469577
263 (A2)--V 22.016259 28.442332
264 (B1)--V 22.045053 28.467435
265 (B2)--V 22.117693 28.513343
266 (B1)--V 22.599144 31.202501
267 (A1)--V 22.747718 29.494259
268 (A2)--V 22.802627 29.103223
269 (B2)--V 22.993962 29.317811
270 (A1)--V 23.251375 29.903815
271 (B2)--V 23.358301 30.018360
272 (B1)--V 25.206265 67.498202
273 (A1)--V 26.668984 70.525022
274 (B2)--V 28.611530 73.445208
275 (A1)--V 62.275672 130.130355
276 (B2)--V 62.363416 130.250781
277 (A1)--V 68.918641 115.738002
Total kinetic energy from orbitals= 5.468834397127D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 S(33) 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 O(17) 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 O(17) 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 Thu Apr 4 17:48:35 2019, MaxMem= 13421772800 cpu: 26.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\O2S1\LOOS\04-Apr-2019\0\\
#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1.
44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.3
215557\MP2=-548.0566837\MP3=-548.0297552\PUHF=-547.3215557\PMP2-0=-548
.0566837\MP4SDQ=-548.0424709\CCSD=-548.0373637\CCSD(T)=-548.0770041\RM
SD=3.581e-09\PG=C02V [C2(S1),SGV(O2)]\\@
AND HERE I AM, FOR ALL MY LORE,
THE WRETCHED FOOL I WAS BEFORE.
CALLED MASTER OF ARTS, AND DOCTOR TO BOOT,
FOR TEN YEARS ALMOST I CONFUTE
AND UP AND DOWN, WHEREVER IT GOES
I DRAG MY STUDENTS BY THE NOSE --
AND SEE THAT FOR ALL OUR SCIENCE AND ART
WE CAN KNOW NOTHING. IT BURNS MY HEART.
-- FAUST
Job cpu time: 1 days 20 hours 21 minutes 13.5 seconds.
File lengths (MBytes): RWF= 3423 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 17:48:35 2019.
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