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srDFT_G2/G09/Large_core/Molecules/vqz/H3COH.out
Pierre-Francois Loos de88456a86 LC VQZ G2
2019-04-01 09:40:22 +02:00

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Entering Gaussian System, Link 0=g09
Input=H3COH.inp
Output=H3COH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-47200.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47201.
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
30-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Sat Mar 30 07:45:54 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O 1 AB
H 1 AH3 2 H3AB
H 2 BH9 1 H9BA 3 180. 0
X 1 1. 2 BAH12 3 180. 0
H 1 AH1 5 H1AH2 2 90. 0
H 1 AH1 5 H1AH2 2 -90. 0
Variables:
AB 1.41527
AH1 1.10037
AH3 1.09348
BH9 0.96129
H1AH2 54.13726
BAH12 131.3151
H3AB 106.94071
H9BA 107.85114
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 12 16 1 1 1 1
AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.415268
3 1 0 1.046033 0.000000 -0.318621
4 1 0 -0.915011 0.000000 1.709947
5 1 0 -0.484190 -0.891768 -0.425597
6 1 0 -0.484190 0.891768 -0.425597
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.415268 0.000000
3 H 1.093482 2.024983 0.000000
4 H 1.939372 0.961292 2.821486 0.000000
5 H 1.100374 2.102017 1.774338 2.354019 0.000000
6 H 1.100374 2.102017 1.774338 2.354019 1.783537
6
6 H 0.000000
Stoichiometry CH4O
Framework group CS[SG(CH2O),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.046520 0.659015 0.000000
2 8 0 -0.046520 -0.756253 0.000000
3 1 0 -1.092552 0.977636 0.000000
4 1 0 0.868491 -1.050932 0.000000
5 1 0 0.437670 1.084612 0.891768
6 1 0 0.437670 1.084612 -0.891768
---------------------------------------------------------------------
Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
Leave Link 202 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 114 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 8 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
0.3398000000D+05 0.1468124114D-03
0.5089000000D+04 0.1116460016D-02
0.1157000000D+04 0.5890887108D-02
0.3266000000D+03 0.2421725547D-01
0.1061000000D+03 0.8317163879D-01
0.3811000000D+02 0.2205684777D+00
0.1475000000D+02 0.4287314969D+00
0.6035000000D+01 0.3643614225D+00
Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000
0.5089000000D+04 -0.1002265364D-04
0.3266000000D+03 -0.4365894368D-03
0.1061000000D+03 -0.1932312730D-02
0.3811000000D+02 -0.2148394772D-01
0.1475000000D+02 -0.9030916566D-01
0.6035000000D+01 -0.4187915117D+00
0.2530000000D+01 -0.5318019058D+00
Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000
0.7355000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
0.2905000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000
0.1111000000D+00 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000
0.3451000000D+02 0.3168785521D-01
0.7915000000D+01 0.2128943073D+00
0.2368000000D+01 0.8395867520D+00
Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000
0.8132000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000
0.2890000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000
0.1007000000D+00 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000
0.1848000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000
0.2280000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000
0.1419000000D+01 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000
0.4850000000D+00 0.1000000000D+01
Atom C1 Shell 15 G 1 bf 47 - 55 -0.087909850439 1.245358447892 0.000000000000
0.1011000000D+01 0.1000000000D+01
Atom O2 Shell 16 S 8 bf 56 - 56 -0.087909850439 -1.429110438950 0.000000000000
0.6142000000D+05 0.1555184099D-03
0.9199000000D+04 0.1184405834D-02
0.2091000000D+04 0.6248769097D-02
0.5909000000D+03 0.2559127665D-01
0.1923000000D+03 0.8775669353D-01
0.6932000000D+02 0.2307291002D+00
0.2697000000D+02 0.4428043050D+00
0.1110000000D+02 0.3336804620D+00
Atom O2 Shell 17 S 7 bf 57 - 57 -0.087909850439 -1.429110438950 0.000000000000
0.9199000000D+04 -0.7858278867D-05
0.5909000000D+03 -0.4745929019D-03
0.1923000000D+03 -0.2159162994D-02
0.6932000000D+02 -0.2375420471D-01
0.2697000000D+02 -0.1019215293D+00
0.1110000000D+02 -0.4532285868D+00
0.4682000000D+01 -0.4847930118D+00
Atom O2 Shell 18 S 1 bf 58 - 58 -0.087909850439 -1.429110438950 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom O2 Shell 19 S 1 bf 59 - 59 -0.087909850439 -1.429110438950 0.000000000000
0.5547000000D+00 0.1000000000D+01
Atom O2 Shell 20 S 1 bf 60 - 60 -0.087909850439 -1.429110438950 0.000000000000
0.2067000000D+00 0.1000000000D+01
Atom O2 Shell 21 P 3 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000
0.6342000000D+02 0.3132750252D-01
0.1466000000D+02 0.2166542485D+00
0.4459000000D+01 0.8352428422D+00
Atom O2 Shell 22 P 1 bf 64 - 66 -0.087909850439 -1.429110438950 0.000000000000
0.1531000000D+01 0.1000000000D+01
Atom O2 Shell 23 P 1 bf 67 - 69 -0.087909850439 -1.429110438950 0.000000000000
0.5302000000D+00 0.1000000000D+01
Atom O2 Shell 24 P 1 bf 70 - 72 -0.087909850439 -1.429110438950 0.000000000000
0.1750000000D+00 0.1000000000D+01
Atom O2 Shell 25 D 1 bf 73 - 77 -0.087909850439 -1.429110438950 0.000000000000
0.3775000000D+01 0.1000000000D+01
Atom O2 Shell 26 D 1 bf 78 - 82 -0.087909850439 -1.429110438950 0.000000000000
0.1300000000D+01 0.1000000000D+01
Atom O2 Shell 27 D 1 bf 83 - 87 -0.087909850439 -1.429110438950 0.000000000000
0.4440000000D+00 0.1000000000D+01
Atom O2 Shell 28 F 1 bf 88 - 94 -0.087909850439 -1.429110438950 0.000000000000
0.2666000000D+01 0.1000000000D+01
Atom O2 Shell 29 F 1 bf 95 - 101 -0.087909850439 -1.429110438950 0.000000000000
0.8590000000D+00 0.1000000000D+01
Atom O2 Shell 30 G 1 bf 102 - 110 -0.087909850439 -1.429110438950 0.000000000000
0.1846000000D+01 0.1000000000D+01
Atom H3 Shell 31 S 3 bf 111 - 111 -2.064624975089 1.847465053989 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H3 Shell 32 S 1 bf 112 - 112 -2.064624975089 1.847465053989 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H3 Shell 33 S 1 bf 113 - 113 -2.064624975089 1.847465053989 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H3 Shell 34 S 1 bf 114 - 114 -2.064624975089 1.847465053989 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H3 Shell 35 P 1 bf 115 - 117 -2.064624975089 1.847465053989 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H3 Shell 36 P 1 bf 118 - 120 -2.064624975089 1.847465053989 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H3 Shell 37 P 1 bf 121 - 123 -2.064624975089 1.847465053989 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H3 Shell 38 D 1 bf 124 - 128 -2.064624975089 1.847465053989 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H3 Shell 39 D 1 bf 129 - 133 -2.064624975089 1.847465053989 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H3 Shell 40 F 1 bf 134 - 140 -2.064624975089 1.847465053989 0.000000000000
0.1397000000D+01 0.1000000000D+01
Atom H4 Shell 41 S 3 bf 141 - 141 1.641210976726 -1.985973206028 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H4 Shell 42 S 1 bf 142 - 142 1.641210976726 -1.985973206028 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H4 Shell 43 S 1 bf 143 - 143 1.641210976726 -1.985973206028 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H4 Shell 44 S 1 bf 144 - 144 1.641210976726 -1.985973206028 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H4 Shell 45 P 1 bf 145 - 147 1.641210976726 -1.985973206028 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H4 Shell 46 P 1 bf 148 - 150 1.641210976726 -1.985973206028 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H4 Shell 47 P 1 bf 151 - 153 1.641210976726 -1.985973206028 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H4 Shell 48 D 1 bf 154 - 158 1.641210976726 -1.985973206028 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H4 Shell 49 D 1 bf 159 - 163 1.641210976726 -1.985973206028 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H4 Shell 50 F 1 bf 164 - 170 1.641210976726 -1.985973206028 0.000000000000
0.1397000000D+01 0.1000000000D+01
Atom H5 Shell 51 S 3 bf 171 - 171 0.827075952253 2.049620488145 1.685197975052
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H5 Shell 52 S 1 bf 172 - 172 0.827075952253 2.049620488145 1.685197975052
0.7977000000D+00 0.1000000000D+01
Atom H5 Shell 53 S 1 bf 173 - 173 0.827075952253 2.049620488145 1.685197975052
0.2581000000D+00 0.1000000000D+01
Atom H5 Shell 54 S 1 bf 174 - 174 0.827075952253 2.049620488145 1.685197975052
0.8989000000D-01 0.1000000000D+01
Atom H5 Shell 55 P 1 bf 175 - 177 0.827075952253 2.049620488145 1.685197975052
0.2292000000D+01 0.1000000000D+01
Atom H5 Shell 56 P 1 bf 178 - 180 0.827075952253 2.049620488145 1.685197975052
0.8380000000D+00 0.1000000000D+01
Atom H5 Shell 57 P 1 bf 181 - 183 0.827075952253 2.049620488145 1.685197975052
0.2920000000D+00 0.1000000000D+01
Atom H5 Shell 58 D 1 bf 184 - 188 0.827075952253 2.049620488145 1.685197975052
0.2062000000D+01 0.1000000000D+01
Atom H5 Shell 59 D 1 bf 189 - 193 0.827075952253 2.049620488145 1.685197975052
0.6620000000D+00 0.1000000000D+01
Atom H5 Shell 60 F 1 bf 194 - 200 0.827075952253 2.049620488145 1.685197975052
0.1397000000D+01 0.1000000000D+01
Atom H6 Shell 61 S 3 bf 201 - 201 0.827075952253 2.049620488145 -1.685197975052
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H6 Shell 62 S 1 bf 202 - 202 0.827075952253 2.049620488145 -1.685197975052
0.7977000000D+00 0.1000000000D+01
Atom H6 Shell 63 S 1 bf 203 - 203 0.827075952253 2.049620488145 -1.685197975052
0.2581000000D+00 0.1000000000D+01
Atom H6 Shell 64 S 1 bf 204 - 204 0.827075952253 2.049620488145 -1.685197975052
0.8989000000D-01 0.1000000000D+01
Atom H6 Shell 65 P 1 bf 205 - 207 0.827075952253 2.049620488145 -1.685197975052
0.2292000000D+01 0.1000000000D+01
Atom H6 Shell 66 P 1 bf 208 - 210 0.827075952253 2.049620488145 -1.685197975052
0.8380000000D+00 0.1000000000D+01
Atom H6 Shell 67 P 1 bf 211 - 213 0.827075952253 2.049620488145 -1.685197975052
0.2920000000D+00 0.1000000000D+01
Atom H6 Shell 68 D 1 bf 214 - 218 0.827075952253 2.049620488145 -1.685197975052
0.2062000000D+01 0.1000000000D+01
Atom H6 Shell 69 D 1 bf 219 - 223 0.827075952253 2.049620488145 -1.685197975052
0.6620000000D+00 0.1000000000D+01
Atom H6 Shell 70 F 1 bf 224 - 230 0.827075952253 2.049620488145 -1.685197975052
0.1397000000D+01 0.1000000000D+01
There are 175 symmetry adapted cartesian basis functions of A' symmetry.
There are 105 symmetry adapted cartesian basis functions of A" symmetry.
There are 140 symmetry adapted basis functions of A' symmetry.
There are 90 symmetry adapted basis functions of A" symmetry.
230 basis functions, 326 primitive gaussians, 280 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 40.3119179814 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0
(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= 230 RedAO= T EigKep= 2.17D-04 NBF= 140 90
NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 140 90
Leave Link 302 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 30 07:45:55 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -115.277161548530
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A")
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
(A') (A") (A') (A") (A') (A") (A") (A') (A') (A")
(A') (A') (A") (A') (A') (A") (A") (A') (A") (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A")
(A") (A') (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
(A') (A') (A") (A") (A') (A') (A") (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A")
(A') (A') (A') (A") (A") (A') (A") (A") (A') (A')
(A") (A') (A') (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
(A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Sat Mar 30 07:45:56 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 257726 IEndB= 257726 NGot= 33554432 MDV= 33392027
LenX= 33392027 LenY= 33313186
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.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 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.
E= -114.973691986799
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -114.973691986799 IErMin= 1 ErrMin= 3.06D-02
ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 2.79D-01
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.546 Goal= None Shift= 0.000
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.26D-03 MaxDP=5.89D-02 OVMax= 1.03D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 1.26D-03 CP: 9.85D-01
E= -115.072462236721 Delta-E= -0.098770249923 Rises=F Damp=F
DIIS: error= 1.76D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.072462236721 IErMin= 2 ErrMin= 1.76D-02
ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 2.79D-01
IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
Coeff-Com: 0.204D+00 0.796D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.168D+00 0.832D+00
Gap= 0.597 Goal= None Shift= 0.000
RMSDP=6.27D-04 MaxDP=2.53D-02 DE=-9.88D-02 OVMax= 4.66D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 3.25D-04 CP: 9.95D-01 5.76D-01
E= -115.095553397347 Delta-E= -0.023091160626 Rises=F Damp=F
DIIS: error= 4.92D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.095553397347 IErMin= 3 ErrMin= 4.92D-03
ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 3.79D-02
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02
Coeff-Com: -0.183D-01 0.227D+00 0.791D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.174D-01 0.216D+00 0.801D+00
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=1.34D-04 MaxDP=5.92D-03 DE=-2.31D-02 OVMax= 1.32D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 6.30D-05 CP: 9.94D-01 6.65D-01 8.86D-01
E= -115.098302578490 Delta-E= -0.002749181143 Rises=F Damp=F
DIIS: error= 7.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.098302578490 IErMin= 4 ErrMin= 7.72D-04
ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.42D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03
Coeff-Com: -0.752D-02 0.320D-01 0.189D+00 0.787D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.746D-02 0.318D-01 0.187D+00 0.788D+00
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=2.67D-05 MaxDP=9.29D-04 DE=-2.75D-03 OVMax= 2.77D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 1.97D-05 CP: 9.94D-01 6.62D-01 9.40D-01 9.54D-01
E= -115.098388766956 Delta-E= -0.000086188466 Rises=F Damp=F
DIIS: error= 2.26D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.098388766956 IErMin= 5 ErrMin= 2.26D-04
ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 1.01D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
Coeff-Com: 0.124D-02-0.180D-01-0.622D-01 0.229D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.124D-02-0.179D-01-0.620D-01 0.228D-01 0.106D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=1.20D-05 MaxDP=5.09D-04 DE=-8.62D-05 OVMax= 8.87D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 3.45D-06 CP: 9.95D-01 6.61D-01 9.59D-01 1.08D+00 1.27D+00
E= -115.098397477280 Delta-E= -0.000008710323 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -115.098397477280 IErMin= 6 ErrMin= 4.63D-05
ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 5.92D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01
Coeff: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-8.71D-06 OVMax= 3.16D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -115.098398124537 Delta-E= -0.000000647257 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -115.098398124537 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-6.47D-07 OVMax= 6.02D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 7.19D-07 CP: 1.00D+00
E= -115.098398148052 Delta-E= -0.000000023515 Rises=F Damp=F
DIIS: error= 5.01D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -115.098398148052 IErMin= 2 ErrMin= 5.01D-06
ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D+00 0.132D+01
Coeff: -0.319D+00 0.132D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=3.24D-07 MaxDP=1.22D-05 DE=-2.35D-08 OVMax= 3.95D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.77D-07 CP: 1.00D+00 1.38D+00
E= -115.098398153323 Delta-E= -0.000000005271 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -115.098398153323 IErMin= 3 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 2.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D+00 0.419D+00 0.834D+00
Coeff: -0.253D+00 0.419D+00 0.834D+00
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=1.22D-07 MaxDP=5.61D-06 DE=-5.27D-09 OVMax= 1.14D-05
Cycle 10 Pass 1 IDiag 1:
RMSU= 7.04D-08 CP: 1.00D+00 1.49D+00 1.32D+00
E= -115.098398153969 Delta-E= -0.000000000646 Rises=F Damp=F
DIIS: error= 3.69D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -115.098398153969 IErMin= 4 ErrMin= 3.69D-07
ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.275D-01-0.109D+00 0.385D-02 0.108D+01
Coeff: 0.275D-01-0.109D+00 0.385D-02 0.108D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=2.80D-08 MaxDP=8.74D-07 DE=-6.46D-10 OVMax= 2.80D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 1.18D-08 CP: 1.00D+00 1.50D+00 1.43D+00 1.23D+00
E= -115.098398153993 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 8.43D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -115.098398153993 IErMin= 5 ErrMin= 8.43D-08
ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 1.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01
Coeff: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=5.64D-09 MaxDP=1.98D-07 DE=-2.39D-11 OVMax= 4.30D-07
SCF Done: E(ROHF) = -115.098398154 A.U. after 11 cycles
NFock= 11 Conv=0.56D-08 -V/T= 2.0013
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.149539517990D+02 PE=-3.518484189187D+02 EE= 8.148415098435D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Sat Mar 30 07:48:17 2019, MaxMem= 33554432 cpu: 140.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.80D-04
Largest core mixing into a valence orbital is 2.65D-05
Largest valence mixing into a core orbital is 1.80D-04
Largest core mixing into a valence orbital is 2.65D-05
Range of M.O.s used for correlation: 3 230
NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221
**** Warning!!: The largest alpha MO coefficient is 0.18189487D+02
**** Warning!!: The largest beta MO coefficient is 0.18189487D+02
Singles contribution to E2= -0.5277958235D-13
Leave Link 801 at Sat Mar 30 07:48:32 2019, MaxMem= 33554432 cpu: 14.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 31871467
LASXX= 20342525 LTotXX= 20342525 LenRXX= 40991519
LTotAB= 20648994 MaxLAS= 50438388 LenRXY= 0
NonZer= 61334044 LenScr= 93061120 LnRSAI= 50438388
LnScr1= 76677120 LExtra= 0 Total= 261168147
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 31871467
LASXX= 20342525 LTotXX= 20342525 LenRXX= 39740982
LTotAB= 19398457 MaxLAS= 50438388 LenRXY= 0
NonZer= 60083507 LenScr= 91553792 LnRSAI= 50438388
LnScr1= 76677120 LExtra= 0 Total= 258410282
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
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 = 0.1368682707D-01 E2= -0.5126032542D-01
alpha-beta T2 = 0.8809471355D-01 E2= -0.3571667580D+00
beta-beta T2 = 0.1368682707D-01 E2= -0.5126032542D-01
ANorm= 0.1056157359D+01
E2 = -0.4596874088D+00 EUMP2 = -0.11555808556282D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11509839815D+03 E(PMP2)= -0.11555808556D+03
Leave Link 804 at Sat Mar 30 07:50:36 2019, MaxMem= 33554432 cpu: 117.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Would need an additional 497215588 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
MP4(R+Q)= 0.20515616D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.6933960D-02 conv= 1.00D-05.
RLE energy= -0.4507688413
E3= -0.11420593D-01 EROMP3= -0.11556950616D+03
E4(SDQ)= -0.31252719D-02 ROMP4(SDQ)= -0.11557263143D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.45059239 E(Corr)= -115.54899054
NORM(A)= 0.10535021D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.3462678D-01 conv= 1.00D-05.
RLE energy= -0.4529976322
DE(Corr)= -0.46172638 E(CORR)= -115.56012453 Delta=-1.11D-02
NORM(A)= 0.10542280D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.6055518D-01 conv= 1.00D-05.
RLE energy= -0.4632061697
DE(Corr)= -0.46376853 E(CORR)= -115.56216668 Delta=-2.04D-03
NORM(A)= 0.10581526D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 2.0515617D-01 conv= 1.00D-05.
RLE energy= -0.4765816787
DE(Corr)= -0.46803308 E(CORR)= -115.56643124 Delta=-4.26D-03
NORM(A)= 0.10655578D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 5.8422875D-02 conv= 1.00D-05.
RLE energy= -0.4733302283
DE(Corr)= -0.47522772 E(CORR)= -115.57362588 Delta=-7.19D-03
NORM(A)= 0.10636781D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 7.9592998D-03 conv= 1.00D-05.
RLE energy= -0.4736919938
DE(Corr)= -0.47349147 E(CORR)= -115.57188962 Delta= 1.74D-03
NORM(A)= 0.10639066D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.4876053D-04 conv= 1.00D-05.
RLE energy= -0.4736869404
DE(Corr)= -0.47368689 E(CORR)= -115.57208504 Delta=-1.95D-04
NORM(A)= 0.10639090D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.6365524D-04 conv= 1.00D-05.
RLE energy= -0.4736879649
DE(Corr)= -0.47368965 E(CORR)= -115.57208781 Delta=-2.77D-06
NORM(A)= 0.10639081D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.2537303D-04 conv= 1.00D-05.
RLE energy= -0.4736879775
DE(Corr)= -0.47368744 E(CORR)= -115.57208560 Delta= 2.21D-06
NORM(A)= 0.10639083D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 5.4082140D-05 conv= 1.00D-05.
RLE energy= -0.4736875561
DE(Corr)= -0.47368783 E(CORR)= -115.57208598 Delta=-3.87D-07
NORM(A)= 0.10639083D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.9911629D-05 conv= 1.00D-05.
RLE energy= -0.4736877502
DE(Corr)= -0.47368773 E(CORR)= -115.57208589 Delta= 9.45D-08
NORM(A)= 0.10639084D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 5.3720318D-06 conv= 1.00D-05.
RLE energy= -0.4736877770
DE(Corr)= -0.47368777 E(CORR)= -115.57208592 Delta=-3.55D-08
NORM(A)= 0.10639084D+01
CI/CC converged in 12 iterations to DelEn=-3.55D-08 Conv= 1.00D-07 ErrA1= 5.37D-06 Conv= 1.00D-05
Largest amplitude= 2.32D-02
Time for triples= 2064.14 seconds.
T4(CCSD)= -0.17245646D-01
T5(CCSD)= 0.52351106D-03
CCSD(T)= -0.11558880806D+03
Discarding MO integrals.
Leave Link 913 at Sat Mar 30 09:20:30 2019, MaxMem= 33554432 cpu: 3082.1
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A")
Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A')
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A")
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A") (A') (A') (A")
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A') (A') (A") (A") (A') (A') (A') (A") (A') (A")
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
(A') (A") (A') (A') (A") (A') (A") (A") (A') (A')
(A") (A') (A') (A') (A") (A") (A") (A') (A') (A')
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
(A') (A') (A") (A") (A') (A") (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
(A") (A') (A') (A") (A') (A") (A") (A") (A') (A')
(A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
(A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117
Alpha occ. eigenvalues -- -0.61819 -0.59321 -0.50243 -0.45036
Alpha virt. eigenvalues -- 0.11126 0.15016 0.18966 0.19336 0.23804
Alpha virt. eigenvalues -- 0.29295 0.30551 0.46076 0.46872 0.48434
Alpha virt. eigenvalues -- 0.49956 0.51319 0.53396 0.56831 0.57639
Alpha virt. eigenvalues -- 0.63519 0.67636 0.67773 0.69734 0.82019
Alpha virt. eigenvalues -- 0.85541 0.88864 0.89374 0.91608 0.96136
Alpha virt. eigenvalues -- 0.98644 0.99783 1.10123 1.10274 1.14171
Alpha virt. eigenvalues -- 1.16345 1.17268 1.17755 1.24262 1.44295
Alpha virt. eigenvalues -- 1.45083 1.49313 1.53585 1.56780 1.63952
Alpha virt. eigenvalues -- 1.70006 1.74645 1.85787 1.93114 1.93674
Alpha virt. eigenvalues -- 2.01232 2.03997 2.04809 2.07501 2.11295
Alpha virt. eigenvalues -- 2.17507 2.19147 2.24338 2.24816 2.33910
Alpha virt. eigenvalues -- 2.34748 2.37158 2.42764 2.43820 2.48144
Alpha virt. eigenvalues -- 2.49852 2.54475 2.59085 2.59942 2.63315
Alpha virt. eigenvalues -- 2.65187 2.67245 2.81159 2.82623 2.82677
Alpha virt. eigenvalues -- 2.87817 2.93794 2.97458 3.02736 3.08090
Alpha virt. eigenvalues -- 3.12239 3.16266 3.21838 3.27875 3.32211
Alpha virt. eigenvalues -- 3.38655 3.38691 3.47315 3.52278 3.53013
Alpha virt. eigenvalues -- 3.57238 3.66156 3.74658 3.77217 3.81040
Alpha virt. eigenvalues -- 3.89429 3.97851 4.06656 4.11497 4.21843
Alpha virt. eigenvalues -- 4.24766 4.26402 4.40713 4.41087 4.41179
Alpha virt. eigenvalues -- 4.52156 4.64932 4.71944 4.94199 4.98995
Alpha virt. eigenvalues -- 5.15239 5.38092 5.60823 5.68526 5.71776
Alpha virt. eigenvalues -- 5.82944 5.84848 5.94068 5.97574 6.03855
Alpha virt. eigenvalues -- 6.12593 6.13716 6.24177 6.30418 6.36446
Alpha virt. eigenvalues -- 6.40355 6.41291 6.41587 6.44041 6.47941
Alpha virt. eigenvalues -- 6.48485 6.48561 6.51128 6.54951 6.67254
Alpha virt. eigenvalues -- 6.67771 6.70233 6.95210 7.01902 7.07571
Alpha virt. eigenvalues -- 7.08533 7.13135 7.17415 7.21094 7.25486
Alpha virt. eigenvalues -- 7.34419 7.44453 7.54378 7.57717 7.63030
Alpha virt. eigenvalues -- 7.67349 7.71435 7.74831 7.81436 7.87869
Alpha virt. eigenvalues -- 7.95343 7.95830 7.95993 8.05358 8.12851
Alpha virt. eigenvalues -- 8.18422 8.19033 8.23401 8.24468 8.28374
Alpha virt. eigenvalues -- 8.38635 8.41069 8.46326 8.55047 8.59316
Alpha virt. eigenvalues -- 8.65320 8.67879 8.72024 8.74611 8.76912
Alpha virt. eigenvalues -- 8.85610 8.88474 8.94119 8.97561 8.99659
Alpha virt. eigenvalues -- 9.15716 9.17056 9.22380 9.25590 9.30351
Alpha virt. eigenvalues -- 9.33570 9.41646 9.82525 9.86657 10.03396
Alpha virt. eigenvalues -- 10.11219 10.13533 10.20522 10.29247 10.36609
Alpha virt. eigenvalues -- 10.43465 10.45468 10.50230 10.51417 10.68422
Alpha virt. eigenvalues -- 10.76965 10.92186 11.00470 11.05859 11.27490
Alpha virt. eigenvalues -- 11.48047 11.60952 11.67818 11.90502 11.99468
Alpha virt. eigenvalues -- 12.02746 12.36945 12.38193 12.52626 12.65464
Alpha virt. eigenvalues -- 12.75370 12.90190 12.97898 13.19084 13.50163
Alpha virt. eigenvalues -- 14.46479 14.47131 14.65362 16.70542 26.73958
Alpha virt. eigenvalues -- 44.02914
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117
1 1 C 1S -0.00001 0.62659 -0.04016 -0.10330 -0.01306
2 2S 0.00002 -0.40713 0.06319 0.16711 0.02139
3 3S -0.00015 0.01973 0.06834 0.18617 0.02594
4 4S 0.00015 -0.00837 0.13346 0.39012 0.04668
5 5S -0.00106 -0.00103 0.00899 0.08996 0.01849
6 6PX -0.00001 0.00011 0.00110 -0.00439 0.04976
7 6PY 0.00000 -0.00096 -0.02405 0.01732 0.05017
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00013 -0.00009 0.00214 -0.00841 0.09711
10 7PY -0.00015 0.00057 -0.05034 0.03184 0.09956
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.00044 0.00005 -0.00088 -0.00813 0.12273
13 8PY -0.00039 -0.00042 -0.03650 0.03548 0.10932
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00004 -0.00003 -0.00113 0.00257 0.03824
16 9PY 0.00015 -0.00004 -0.00237 0.01307 0.03134
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00002 -0.00002 -0.00211 0.00080 0.00421
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.00003 -0.00344 0.00171 0.00279
22 10D-2 -0.00003 0.00001 -0.00037 0.00045 -0.00048
23 11D 0 -0.00015 0.00011 -0.00612 0.00160 0.01281
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00022 0.00032 -0.01062 0.00321 0.01058
27 11D-2 0.00016 -0.00007 -0.00057 0.00225 -0.00397
28 12D 0 -0.00039 -0.00003 -0.00351 0.00000 0.01452
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00005 -0.00006 -0.00425 0.00783 0.00844
32 12D-2 0.00030 -0.00006 -0.00144 -0.00047 0.00163
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 -0.00001 0.00020 0.00041 0.00200 0.00030
35 13F-1 0.00001 0.00017 0.00152 0.00144 -0.00042
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.00009 -0.00038 -0.00043 -0.00151
39 13F-3 0.00001 0.00018 0.00198 0.00163 -0.00149
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00003 -0.00005 0.00187 0.00484 -0.00022
42 14F-1 0.00011 -0.00015 0.00504 0.00528 -0.00142
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00009 0.00002 -0.00110 -0.00208 -0.00353
46 14F-3 0.00009 -0.00011 0.00423 0.00501 -0.00406
47 15G 0 0.00000 0.00001 0.00062 0.00032 -0.00066
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 -0.00001 -0.00001 0.00075 0.00036 -0.00073
51 15G-2 0.00000 0.00008 0.00058 0.00095 0.00065
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00002 0.00000 0.00111 0.00084 -0.00125
55 15G-4 -0.00003 -0.00004 -0.00004 -0.00056 0.00132
56 2 O 1S 0.58631 -0.00008 -0.11533 0.03268 0.02248
57 2S -0.44720 0.00008 0.20409 -0.05891 -0.04062
58 3S 0.01896 -0.00008 0.23452 -0.07212 -0.04822
59 4S -0.00464 0.00064 0.48371 -0.14160 -0.11764
60 5S 0.00121 0.00131 0.20745 -0.08453 -0.12519
61 6PX 0.00134 0.00000 0.01564 -0.02256 0.10906
62 6PY 0.00096 0.00010 0.01300 0.05004 -0.05082
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 7PX -0.00032 0.00002 0.03164 -0.04220 0.19973
65 7PY -0.00023 0.00011 0.02467 0.09163 -0.09386
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 8PX -0.00059 0.00011 0.04061 -0.04865 0.23839
68 8PY 0.00010 0.00072 0.03859 0.10879 -0.11636
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 9PX -0.00009 0.00009 0.00493 -0.00971 0.09106
71 9PY 0.00050 0.00039 0.00847 0.03737 -0.03184
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
73 10D 0 -0.00009 0.00000 -0.00054 -0.00012 -0.00111
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
76 10D+2 0.00002 0.00000 0.00032 -0.00199 0.00310
77 10D-2 -0.00004 0.00000 -0.00020 0.00074 -0.00056
78 11D 0 0.00028 -0.00007 -0.00658 -0.00082 -0.00223
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
81 11D+2 -0.00003 -0.00009 -0.00120 -0.00839 0.01303
82 11D-2 0.00009 0.00000 -0.00214 0.00278 0.00032
83 12D 0 0.00024 -0.00017 -0.00680 -0.00142 -0.00224
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 12D+2 -0.00028 -0.00025 -0.00464 -0.00973 0.01566
87 12D-2 0.00056 -0.00013 0.00058 0.00359 0.00300
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 13F+1 -0.00002 0.00000 -0.00047 0.00040 -0.00100
90 13F-1 -0.00001 0.00000 -0.00009 -0.00054 0.00060
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 13F+3 0.00004 0.00000 0.00042 -0.00009 0.00009
94 13F-3 -0.00006 0.00000 -0.00077 0.00007 -0.00055
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
96 14F+1 0.00007 0.00001 -0.00137 0.00081 -0.00264
97 14F-1 -0.00002 -0.00004 -0.00243 -0.00184 0.00240
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
100 14F+3 -0.00017 0.00000 0.00040 0.00035 -0.00257
101 14F-3 0.00014 -0.00011 -0.00397 -0.00055 0.00062
102 15G 0 -0.00001 0.00002 0.00037 0.00004 0.00000
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 15G+2 0.00001 0.00003 0.00023 0.00023 -0.00039
106 15G-2 -0.00001 0.00000 0.00002 -0.00005 -0.00004
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
109 15G+4 -0.00001 0.00003 0.00055 0.00020 -0.00040
110 15G-4 0.00000 -0.00001 -0.00022 0.00024 -0.00070
111 3 H 1S 0.00000 0.00012 0.00528 0.03287 -0.00989
112 2S -0.00005 0.00015 0.01176 0.08042 -0.02661
113 3S -0.00005 0.00184 0.00183 0.08640 -0.01591
114 4S 0.00014 0.00006 0.00035 0.01136 -0.00379
115 5PX -0.00001 0.00004 0.00070 0.00325 -0.00030
116 5PY -0.00001 -0.00001 -0.00035 -0.00073 0.00080
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
118 6PX 0.00003 -0.00009 0.00089 0.00948 -0.00151
119 6PY 0.00001 0.00000 -0.00150 -0.00247 0.00584
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
121 7PX 0.00006 0.00071 -0.00277 0.00602 0.00510
122 7PY 0.00021 -0.00022 0.00190 -0.00080 0.00217
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
124 8D 0 -0.00001 -0.00002 -0.00014 -0.00043 0.00023
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
127 8D+2 -0.00002 0.00001 -0.00003 0.00068 0.00011
128 8D-2 0.00000 -0.00002 -0.00014 -0.00033 0.00040
129 9D 0 0.00002 0.00005 -0.00002 -0.00139 0.00067
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 9D+2 0.00012 -0.00006 0.00009 0.00148 0.00128
133 9D-2 0.00001 0.00001 -0.00023 -0.00103 0.00204
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 10F+1 -0.00001 -0.00002 -0.00009 -0.00024 0.00027
136 10F-1 -0.00001 0.00002 -0.00001 0.00001 -0.00014
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 10F+3 0.00002 0.00000 -0.00010 0.00011 0.00038
140 10F-3 -0.00002 -0.00004 0.00001 -0.00004 0.00002
141 4 H 1S -0.00002 0.00000 0.03228 -0.02540 0.04923
142 2S 0.00104 -0.00011 0.07813 -0.06441 0.12975
143 3S 0.00091 -0.00031 0.04485 -0.06706 0.19187
144 4S 0.00000 0.00003 0.00276 -0.00922 0.03074
145 5PX 0.00001 0.00000 -0.00582 0.00391 -0.00557
146 5PY 0.00001 -0.00002 0.00238 -0.00042 0.00171
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6PX -0.00066 0.00008 -0.00947 0.00906 -0.01316
149 6PY 0.00016 0.00005 0.00408 -0.00031 0.00572
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
151 7PX -0.00042 0.00015 -0.00473 0.00886 -0.02096
152 7PY 0.00002 0.00004 0.00198 -0.00106 0.01051
153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
154 8D 0 -0.00001 0.00001 -0.00122 0.00067 -0.00103
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
157 8D+2 0.00002 0.00001 0.00123 -0.00134 0.00161
158 8D-2 -0.00004 0.00001 -0.00131 0.00034 -0.00118
159 9D 0 -0.00008 -0.00002 0.00009 0.00126 -0.00300
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
162 9D+2 0.00016 -0.00011 0.00083 -0.00187 0.00212
163 9D-2 -0.00006 -0.00003 -0.00030 0.00122 -0.00324
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
165 10F+1 -0.00001 0.00000 0.00034 -0.00031 0.00042
166 10F-1 -0.00001 -0.00001 -0.00010 0.00012 -0.00026
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
169 10F+3 0.00002 0.00002 -0.00012 0.00036 -0.00031
170 10F-3 0.00003 -0.00002 0.00034 -0.00028 0.00081
171 5 H 1S 0.00000 0.00011 0.00517 0.03113 0.02498
172 2S -0.00002 0.00021 0.00982 0.07579 0.06642
173 3S 0.00037 0.00194 0.00870 0.08556 0.07717
174 4S 0.00006 0.00008 0.00167 0.00852 0.01479
175 5PX 0.00000 -0.00001 -0.00033 -0.00154 -0.00028
176 5PY 0.00000 -0.00001 -0.00033 -0.00099 -0.00037
177 5PZ 0.00000 -0.00003 -0.00053 -0.00270 -0.00190
178 6PX 0.00002 0.00000 0.00013 -0.00375 -0.00153
179 6PY -0.00002 0.00001 -0.00163 -0.00295 -0.00181
180 6PZ -0.00001 0.00002 -0.00050 -0.00710 -0.00732
181 7PX -0.00017 -0.00033 0.00048 -0.00336 0.00018
182 7PY -0.00009 -0.00029 0.00019 -0.00214 0.00108
183 7PZ 0.00004 -0.00065 -0.00014 -0.00426 -0.00369
184 8D 0 0.00000 0.00001 -0.00001 0.00048 0.00058
185 8D+1 0.00000 0.00002 0.00006 0.00054 0.00027
186 8D-1 0.00001 0.00002 0.00009 0.00038 0.00032
187 8D+2 -0.00001 0.00000 -0.00006 0.00014 -0.00008
188 8D-2 0.00000 0.00001 0.00001 0.00021 0.00010
189 9D 0 -0.00002 -0.00002 0.00018 0.00064 0.00103
190 9D+1 0.00001 -0.00003 -0.00001 0.00122 0.00069
191 9D-1 0.00000 -0.00001 0.00052 0.00102 0.00057
192 9D+2 0.00001 0.00001 -0.00051 -0.00027 0.00041
193 9D-2 0.00002 -0.00001 0.00036 0.00060 -0.00037
194 10F 0 0.00000 0.00000 0.00003 -0.00002 -0.00015
195 10F+1 0.00000 -0.00001 -0.00004 -0.00017 -0.00017
196 10F-1 0.00000 -0.00003 0.00003 -0.00008 -0.00017
197 10F+2 0.00001 0.00001 0.00011 -0.00002 0.00001
198 10F-2 0.00000 -0.00003 -0.00003 -0.00009 -0.00004
199 10F+3 0.00000 0.00001 0.00010 0.00004 -0.00005
200 10F-3 -0.00001 0.00000 0.00008 -0.00003 -0.00002
201 6 H 1S 0.00000 0.00011 0.00517 0.03113 0.02498
202 2S -0.00002 0.00021 0.00982 0.07579 0.06642
203 3S 0.00037 0.00194 0.00870 0.08556 0.07717
204 4S 0.00006 0.00008 0.00167 0.00852 0.01479
205 5PX 0.00000 -0.00001 -0.00033 -0.00154 -0.00028
206 5PY 0.00000 -0.00001 -0.00033 -0.00099 -0.00037
207 5PZ 0.00000 0.00003 0.00053 0.00270 0.00190
208 6PX 0.00002 0.00000 0.00013 -0.00375 -0.00153
209 6PY -0.00002 0.00001 -0.00163 -0.00295 -0.00181
210 6PZ 0.00001 -0.00002 0.00050 0.00710 0.00732
211 7PX -0.00017 -0.00033 0.00048 -0.00336 0.00018
212 7PY -0.00009 -0.00029 0.00019 -0.00214 0.00108
213 7PZ -0.00004 0.00065 0.00014 0.00426 0.00369
214 8D 0 0.00000 0.00001 -0.00001 0.00048 0.00058
215 8D+1 0.00000 -0.00002 -0.00006 -0.00054 -0.00027
216 8D-1 -0.00001 -0.00002 -0.00009 -0.00038 -0.00032
217 8D+2 -0.00001 0.00000 -0.00006 0.00014 -0.00008
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O O O O V
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Eigenvalues -- 0.15016 0.18966 0.19336 0.23804 0.29295
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21 22 23 24 25
V V V V V
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219 9D 0 -0.06833 -0.02584 0.00598 -0.04642 -0.01531
220 9D+1 0.04303 0.03842 0.00375 0.00515 0.02505
221 9D-1 0.00897 0.06697 0.08999 0.00164 0.00188
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223 9D-2 -0.01337 -0.04323 -0.04795 -0.01205 -0.00450
224 10F 0 -0.00491 0.00106 0.00427 -0.00526 -0.00310
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228 10F-2 -0.00115 -0.00298 -0.00712 -0.00271 0.00254
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230 10F-3 0.00118 -0.00096 -0.00233 -0.00128 -0.00168
26 27 28 29 30
V V V V V
Eigenvalues -- 0.67636 0.67773 0.69734 0.82019 0.85541
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108 15G-3 -0.00130 0.00000 -0.00497 0.00112 0.00000
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112 2S 0.00000 0.07952 0.00000 0.00000 0.22750
113 3S 0.00000 -1.38506 0.00000 0.00000 7.52130
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116 5PY 0.00000 -0.01695 0.00000 0.00000 0.02249
117 5PZ -0.01265 0.00000 -0.00131 0.02444 0.00000
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119 6PY 0.00000 0.05239 0.00000 0.00000 -0.14489
120 6PZ 0.03374 0.00000 -0.01893 -0.03474 0.00000
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158 8D-2 0.00000 -0.00119 0.00000 0.00000 -0.00140
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170 10F-3 0.00000 -0.01490 0.00000 0.00000 0.00400
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179 6PY -0.00504 0.02686 -0.00821 -0.02280 0.09500
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31 32 33 34 35
V V V V V
Eigenvalues -- 0.88864 0.89374 0.91608 0.96136 0.98644
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36 37 38 39 40
V V V V V
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41 42 43 44 45
V V V V V
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220 9D+1 0.16189 -0.03532 -0.16848 0.24407 0.11890
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224 10F 0 -0.01815 0.01167 -0.02128 -0.01712 0.00047
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228 10F-2 -0.01300 0.00531 0.01354 -0.02856 -0.02590
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230 10F-3 0.00358 -0.00100 -0.00451 -0.00174 0.00970
46 47 48 49 50
V V V V V
Eigenvalues -- 1.49313 1.53585 1.56780 1.63952 1.70006
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5 5S 8.44901 -1.62265 0.00000 3.42525 -3.98179
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112 2S 0.01438 -0.08224 0.00000 0.13610 0.17311
113 3S -6.39970 1.91510 0.00000 -1.91120 -4.90937
114 4S -0.38407 -0.46844 0.00000 -0.34477 -0.20662
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119 6PY 0.17120 -0.01323 0.00000 0.07791 0.09677
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176 5PY -0.01902 -0.00647 0.00298 -0.01381 0.00797
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180 6PZ 0.56206 0.06504 -0.11220 0.47755 -0.23740
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51 52 53 54 55
V V V V V
Eigenvalues -- 1.74645 1.85787 1.93114 1.93674 2.01232
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206 5PY -0.03505 0.00329 -0.02231 -0.03898 0.00124
207 5PZ 0.04757 0.00678 0.03898 0.00423 -0.00811
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216 8D-1 0.01383 0.01078 0.00378 -0.00991 -0.01053
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218 8D-2 -0.00822 -0.00708 -0.01054 0.00804 -0.01251
219 9D 0 -0.11920 -0.13358 -0.12758 -0.17282 0.25426
220 9D+1 0.25309 0.09078 0.06697 -0.05826 0.15963
221 9D-1 0.13498 -0.07804 0.19591 0.05077 -0.14390
222 9D+2 -0.12423 0.08038 0.04455 0.07396 -0.25314
223 9D-2 -0.10064 0.05944 0.01218 0.02782 -0.02034
224 10F 0 -0.00070 -0.01725 -0.00744 -0.02377 0.02901
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228 10F-2 -0.01714 0.00939 -0.00024 0.01129 -0.01422
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230 10F-3 0.01369 0.00332 -0.00513 -0.00593 0.02946
56 57 58 59 60
V V V V V
Eigenvalues -- 2.03997 2.04809 2.07501 2.11295 2.17507
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120 6PZ 0.23284 0.00000 0.00000 -0.26154 0.00000
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219 9D 0 -0.01794 0.18223 0.01850 -0.39918 -0.19068
220 9D+1 -0.04409 0.13558 -0.19165 -0.30165 -0.16002
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222 9D+2 -0.11092 -0.12788 0.14021 -0.06020 0.07584
223 9D-2 0.13945 -0.10090 0.01234 0.42016 0.00814
224 10F 0 -0.02497 -0.00366 0.00587 -0.06961 -0.02819
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230 10F-3 -0.00710 -0.00344 -0.01427 -0.01329 -0.00662
61 62 63 64 65
V V V V V
Eigenvalues -- 2.19147 2.24338 2.24816 2.33910 2.34748
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219 9D 0 0.16277 0.36632 -0.35070 0.02235 -0.11940
220 9D+1 -0.20491 -0.17262 0.15000 -0.22712 -0.15993
221 9D-1 0.23438 -0.16304 0.24828 0.45726 -0.05994
222 9D+2 0.17906 0.28735 -0.00104 0.13425 -0.17135
223 9D-2 -0.09077 0.19413 0.10461 0.37776 0.10167
224 10F 0 0.00796 0.01639 -0.04272 -0.00662 -0.00803
225 10F+1 -0.00064 -0.04438 0.01853 -0.01388 -0.00593
226 10F-1 -0.01403 -0.01207 0.02273 0.01330 -0.02131
227 10F+2 0.02579 0.01717 -0.00480 0.03542 -0.01193
228 10F-2 0.01072 0.00593 -0.01025 -0.00792 0.01397
229 10F+3 -0.01734 -0.01116 -0.00249 -0.00861 -0.00522
230 10F-3 -0.01996 0.00207 -0.00355 -0.00022 0.00197
66 67 68 69 70
V V V V V
Eigenvalues -- 2.37158 2.42764 2.43820 2.48144 2.49852
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5 5S 0.00000 2.15244 0.00000 1.11257 0.00000
6 6PX 0.00000 -0.00112 0.00000 -0.06252 0.00000
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8 6PZ -0.03353 0.00000 -0.06085 0.00000 -0.04455
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11 7PZ 0.20606 0.00000 -0.07135 0.00000 -0.23119
12 8PX 0.00000 -0.95620 0.00000 4.01869 0.00000
13 8PY 0.00000 1.94384 0.00000 2.48057 0.00000
14 8PZ -0.09076 0.00000 3.28591 0.00000 3.07772
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16 9PY 0.00000 0.20592 0.00000 0.44612 0.00000
17 9PZ 0.42268 0.00000 0.63655 0.00000 0.28455
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20 10D-1 0.02028 0.00000 -0.02469 0.00000 -0.01048
21 10D+2 0.00000 -0.00456 0.00000 -0.00505 0.00000
22 10D-2 0.00000 0.00465 0.00000 -0.02030 0.00000
23 11D 0 0.00000 0.21355 0.00000 0.54819 0.00000
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25 11D-1 0.14543 0.00000 0.60119 0.00000 -0.06041
26 11D+2 0.00000 0.27667 0.00000 -0.09044 0.00000
27 11D-2 0.00000 -0.26289 0.00000 0.33512 0.00000
28 12D 0 0.00000 -0.76092 0.00000 1.19994 0.00000
29 12D+1 -0.67173 0.00000 0.76048 0.00000 -1.25746
30 12D-1 -0.04274 0.00000 0.01776 0.00000 2.35654
31 12D+2 0.00000 1.26068 0.00000 0.00256 0.00000
32 12D-2 0.00000 1.73391 0.00000 0.11295 0.00000
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37 13F-2 0.01137 0.00000 0.03454 0.00000 0.02482
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52 15G+3 0.08411 0.00000 -0.05536 0.00000 -0.03485
53 15G-3 -0.00029 0.00000 -0.01323 0.00000 0.02583
54 15G+4 0.00000 -0.04259 0.00000 0.01300 0.00000
55 15G-4 0.00000 -0.00678 0.00000 -0.00249 0.00000
56 2 O 1S 0.00000 -0.00906 0.00000 -0.01236 0.00000
57 2S 0.00000 0.01011 0.00000 0.01492 0.00000
58 3S 0.00000 -0.06662 0.00000 -0.18407 0.00000
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62 6PY 0.00000 0.03189 0.00000 0.01839 0.00000
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65 7PY 0.00000 0.05804 0.00000 0.04447 0.00000
66 7PZ 0.43907 0.00000 0.04809 0.00000 0.16286
67 8PX 0.00000 -0.44228 0.00000 0.86782 0.00000
68 8PY 0.00000 0.60836 0.00000 -0.41669 0.00000
69 8PZ -0.53509 0.00000 -0.57749 0.00000 -0.13588
70 9PX 0.00000 0.25210 0.00000 0.92748 0.00000
71 9PY 0.00000 -0.18604 0.00000 -0.43294 0.00000
72 9PZ 0.10399 0.00000 -0.64133 0.00000 0.36834
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75 10D-1 0.00939 0.00000 -0.00771 0.00000 -0.00482
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77 10D-2 0.00000 0.01522 0.00000 0.00826 0.00000
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80 11D-1 -0.05644 0.00000 0.04777 0.00000 0.05004
81 11D+2 0.00000 -0.06479 0.00000 0.03698 0.00000
82 11D-2 0.00000 -0.07047 0.00000 -0.08175 0.00000
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85 12D-1 0.78369 0.00000 -0.15189 0.00000 -0.50245
86 12D+2 0.00000 -0.56402 0.00000 -0.21467 0.00000
87 12D-2 0.00000 0.56021 0.00000 -1.11487 0.00000
88 13F 0 0.00510 0.00000 -0.01079 0.00000 0.00780
89 13F+1 0.00000 0.00443 0.00000 -0.00909 0.00000
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91 13F+2 0.00978 0.00000 0.00473 0.00000 -0.00166
92 13F-2 -0.00107 0.00000 -0.00291 0.00000 -0.00503
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99 14F-2 0.05571 0.00000 0.09249 0.00000 0.05684
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101 14F-3 0.00000 -0.07190 0.00000 -0.19803 0.00000
102 15G 0 0.00000 0.00191 0.00000 0.00510 0.00000
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104 15G-1 -0.01494 0.00000 -0.00207 0.00000 0.01139
105 15G+2 0.00000 0.00280 0.00000 0.00241 0.00000
106 15G-2 0.00000 0.00029 0.00000 0.01275 0.00000
107 15G+3 0.00081 0.00000 -0.00416 0.00000 -0.00454
108 15G-3 0.00453 0.00000 0.00721 0.00000 -0.00042
109 15G+4 0.00000 -0.00638 0.00000 -0.01984 0.00000
110 15G-4 0.00000 -0.00083 0.00000 -0.00538 0.00000
111 3 H 1S 0.00000 0.00251 0.00000 -0.00499 0.00000
112 2S 0.00000 0.30804 0.00000 0.30491 0.00000
113 3S 0.00000 -3.34942 0.00000 2.26911 0.00000
114 4S 0.00000 -0.50719 0.00000 -0.00767 0.00000
115 5PX 0.00000 0.02779 0.00000 0.02265 0.00000
116 5PY 0.00000 -0.00073 0.00000 0.02210 0.00000
117 5PZ -0.02890 0.00000 0.00073 0.00000 0.01743
118 6PX 0.00000 -0.06299 0.00000 -0.12655 0.00000
119 6PY 0.00000 -0.05790 0.00000 -0.18306 0.00000
120 6PZ 0.24307 0.00000 -0.00598 0.00000 -0.06150
121 7PX 0.00000 -1.26040 0.00000 1.39176 0.00000
122 7PY 0.00000 1.22987 0.00000 -0.14853 0.00000
123 7PZ -0.76129 0.00000 0.05215 0.00000 -1.40453
124 8D 0 0.00000 -0.05992 0.00000 0.05147 0.00000
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126 8D-1 0.04098 0.00000 -0.01737 0.00000 0.04435
127 8D+2 0.00000 -0.01047 0.00000 0.00045 0.00000
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130 9D+1 -0.28208 0.00000 -0.03591 0.00000 -0.64262
131 9D-1 -0.32379 0.00000 0.15582 0.00000 -0.36412
132 9D+2 0.00000 -0.08915 0.00000 0.16944 0.00000
133 9D-2 0.00000 -0.10011 0.00000 0.29068 0.00000
134 10F 0 0.00904 0.00000 0.01708 0.00000 0.02677
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136 10F-1 0.00000 -0.01577 0.00000 -0.00673 0.00000
137 10F+2 -0.02853 0.00000 0.00249 0.00000 -0.03610
138 10F-2 0.00588 0.00000 -0.00211 0.00000 -0.01247
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144 4S 0.00000 0.12841 0.00000 -0.15042 0.00000
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147 5PZ 0.06516 0.00000 0.09129 0.00000 0.01829
148 6PX 0.00000 -0.23115 0.00000 0.14178 0.00000
149 6PY 0.00000 -0.29859 0.00000 -0.25907 0.00000
150 6PZ -0.48841 0.00000 -0.73263 0.00000 -0.15562
151 7PX 0.00000 -0.62956 0.00000 2.20865 0.00000
152 7PY 0.00000 0.88990 0.00000 0.32957 0.00000
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156 8D-1 0.04512 0.00000 0.00263 0.00000 -0.05658
157 8D+2 0.00000 -0.01008 0.00000 0.01311 0.00000
158 8D-2 0.00000 0.03309 0.00000 0.03680 0.00000
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161 9D-1 -0.28322 0.00000 0.08640 0.00000 0.47474
162 9D+2 0.00000 0.09106 0.00000 -0.71447 0.00000
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166 10F-1 0.00000 -0.01924 0.00000 -0.01303 0.00000
167 10F+2 0.04948 0.00000 0.04366 0.00000 -0.01168
168 10F-2 -0.03148 0.00000 -0.03620 0.00000 0.00085
169 10F+3 0.00000 0.03170 0.00000 0.08095 0.00000
170 10F-3 0.00000 0.02772 0.00000 0.00644 0.00000
171 5 H 1S -0.01143 -0.00499 0.00645 0.01027 -0.00471
172 2S 0.26816 0.59078 -0.05109 -0.07729 0.00973
173 3S 0.15327 -2.17586 -3.03251 -3.87546 -2.08452
174 4S -0.38912 -0.14923 -0.51965 -0.29197 -0.19766
175 5PX 0.01162 -0.02375 -0.02160 0.02231 0.00497
176 5PY 0.00603 0.00432 -0.02616 -0.00642 -0.02217
177 5PZ 0.00301 -0.02779 0.01983 -0.02987 -0.00278
178 6PX -0.18322 0.07900 0.15023 -0.21367 -0.11081
179 6PY -0.08577 -0.11185 0.21631 0.04332 0.15035
180 6PZ -0.14973 0.00961 -0.17801 0.21180 -0.05485
181 7PX 0.39296 -0.11069 0.59002 1.33176 1.25190
182 7PY 0.58432 0.20714 0.44509 0.60650 -0.77237
183 7PZ -0.14197 1.24258 1.55195 1.46554 0.88653
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186 8D-1 0.02377 0.00359 -0.02068 -0.00106 0.02173
187 8D+2 0.03631 0.02960 -0.02777 0.00079 0.05321
188 8D-2 0.02933 0.03621 -0.02912 -0.02435 -0.03956
189 9D 0 0.16000 -0.25236 -0.25996 -0.22375 -0.08215
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197 10F+2 -0.01154 0.00217 0.02385 0.01429 0.02957
198 10F-2 0.02648 0.02542 0.00672 0.01472 -0.00848
199 10F+3 -0.00566 -0.01651 0.00183 0.00853 0.02018
200 10F-3 0.00730 -0.00104 0.00335 0.00239 -0.00502
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203 3S -0.15327 -2.17586 3.03251 -3.87546 2.08452
204 4S 0.38912 -0.14923 0.51965 -0.29197 0.19766
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206 5PY -0.00603 0.00432 0.02616 -0.00642 0.02217
207 5PZ 0.00301 0.02779 0.01983 0.02987 -0.00278
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214 8D 0 -0.00508 0.02693 -0.01712 0.00374 -0.00076
215 8D+1 -0.00832 0.01967 0.04427 -0.03217 0.02370
216 8D-1 0.02377 -0.00359 -0.02068 0.00106 0.02173
217 8D+2 -0.03631 0.02960 0.02777 0.00079 -0.05321
218 8D-2 -0.02933 0.03621 0.02912 -0.02435 0.03956
219 9D 0 -0.16000 -0.25236 0.25996 -0.22375 0.08215
220 9D+1 0.12603 -0.11100 -0.57173 0.47113 -0.29362
221 9D-1 -0.33333 0.08669 0.13617 0.07028 -0.12440
222 9D+2 0.22522 -0.24220 -0.16117 -0.05017 0.55237
223 9D-2 0.35288 -0.35575 -0.20272 0.17836 -0.39310
224 10F 0 -0.02977 -0.00429 0.01846 -0.00682 0.00491
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226 10F-1 -0.01830 0.00969 -0.00731 0.00440 0.00618
227 10F+2 -0.01154 -0.00217 0.02385 -0.01429 0.02957
228 10F-2 0.02648 -0.02542 0.00672 -0.01472 -0.00848
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230 10F-3 -0.00730 -0.00104 -0.00335 0.00239 0.00502
71 72 73 74 75
V V V V V
Eigenvalues -- 2.54475 2.59085 2.59942 2.63315 2.65187
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26 11D+2 0.55626 0.00000 -0.49539 0.77204 0.00000
27 11D-2 0.40446 0.00000 0.32706 0.07980 0.00000
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54 15G+4 0.01715 0.00000 0.00135 0.04153 0.00000
55 15G-4 0.03607 0.00000 0.01683 0.03589 0.00000
56 2 O 1S -0.00809 0.00000 -0.01018 -0.02341 0.00000
57 2S 0.01046 0.00000 0.02640 0.03565 0.00000
58 3S -0.08469 0.00000 0.20085 -0.00967 0.00000
59 4S 1.04081 0.00000 -1.51795 -0.11735 0.00000
60 5S 2.15120 0.00000 -2.68656 -0.61059 0.00000
61 6PX -0.00945 0.00000 0.04088 0.01995 0.00000
62 6PY 0.07019 0.00000 -0.02324 0.02347 0.00000
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65 7PY 0.02763 0.00000 -0.04783 0.03987 0.00000
66 7PZ 0.00000 -0.09964 0.00000 0.00000 -0.04093
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68 8PY 1.39965 0.00000 0.52067 0.77500 0.00000
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218 8D-2 0.00582 0.01632 0.04525 0.00088 -0.00038
219 9D 0 0.22737 -0.35290 -0.34431 -0.74501 -0.25505
220 9D+1 0.15111 0.57083 0.33594 -0.06561 -0.33271
221 9D-1 0.50720 0.39775 0.00923 -0.05987 0.57042
222 9D+2 0.06748 0.18000 -0.03815 0.20978 0.16312
223 9D-2 -0.16322 -0.25620 -0.48262 0.05839 -0.06914
224 10F 0 0.04233 -0.01162 0.00281 -0.05840 -0.01915
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230 10F-3 -0.00433 0.00473 0.01012 -0.01093 -0.00499
76 77 78 79 80
V V V V V
Eigenvalues -- 2.67245 2.81159 2.82623 2.82677 2.87817
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110 15G-4 -0.00580 -0.01702 0.00000 -0.00418 0.01509
111 3 H 1S 0.01645 0.02643 0.00000 0.05697 0.01301
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113 3S -5.67007 -3.29948 0.00000 -5.33956 -1.10396
114 4S -1.13226 -0.55254 0.00000 -0.47920 -0.77139
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141 4 H 1S -0.01910 -0.01965 0.00000 0.01266 0.02904
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203 3S -2.13311 -1.96520 -1.25185 -4.55727 -1.45857
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207 5PZ 0.00923 0.04293 0.01534 -0.00469 0.01218
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209 6PY 0.04913 -0.04517 -0.21626 0.03043 0.47949
210 6PZ -0.10853 -0.53960 0.00457 -0.09625 -0.15610
211 7PX 1.43990 1.01296 0.47763 0.67310 0.81492
212 7PY 0.50780 1.15818 0.44022 1.36220 -0.20716
213 7PZ -0.44370 -0.02864 -0.19715 -2.03358 -0.56875
214 8D 0 -0.00984 -0.05370 -0.02028 0.01182 -0.00576
215 8D+1 -0.02218 -0.02132 -0.02654 -0.01493 -0.01944
216 8D-1 -0.02467 0.01266 -0.04745 -0.02293 0.01176
217 8D+2 0.05246 -0.02956 -0.00143 -0.04119 0.02770
218 8D-2 -0.01125 -0.00451 -0.00819 0.02886 0.01634
219 9D 0 0.05740 0.51572 0.27907 -0.24604 0.00957
220 9D+1 0.39327 0.35339 0.14430 0.29960 0.33519
221 9D-1 0.23214 0.15688 0.48852 0.54779 -0.02123
222 9D+2 -0.58265 0.34781 0.08767 0.47296 -0.31987
223 9D-2 0.06165 -0.11683 0.09647 -0.43494 -0.25456
224 10F 0 0.01604 0.03203 0.00961 0.00950 0.00774
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226 10F-1 -0.00116 0.01817 0.00157 0.03120 -0.00013
227 10F+2 -0.02751 0.01149 0.00947 0.02426 -0.00430
228 10F-2 -0.00612 -0.03040 -0.00760 -0.01899 -0.00979
229 10F+3 0.00548 -0.02010 -0.00108 -0.02254 0.00686
230 10F-3 0.00693 0.01466 -0.00476 0.00899 0.02347
81 82 83 84 85
V V V V V
Eigenvalues -- 2.93794 2.97458 3.02736 3.08090 3.12239
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31 12D+2 0.00000 0.96697 0.00000 0.72550 0.00000
32 12D-2 0.00000 -1.86804 0.00000 -1.71053 0.00000
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34 13F+1 0.00000 0.02053 0.00000 -0.00380 0.00000
35 13F-1 0.00000 -0.00499 0.00000 0.02614 0.00000
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37 13F-2 0.01836 0.00000 -0.07321 0.00000 0.00275
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52 15G+3 0.09480 0.00000 -0.03046 0.00000 0.04300
53 15G-3 -0.00724 0.00000 0.00711 0.00000 -0.14820
54 15G+4 0.00000 0.02298 0.00000 -0.05791 0.00000
55 15G-4 0.00000 0.05093 0.00000 -0.00131 0.00000
56 2 O 1S 0.00000 -0.01456 0.00000 -0.04288 0.00000
57 2S 0.00000 0.02993 0.00000 0.07385 0.00000
58 3S 0.00000 0.00945 0.00000 -0.15285 0.00000
59 4S 0.00000 -0.34175 0.00000 1.52865 0.00000
60 5S 0.00000 5.53051 0.00000 9.08027 0.00000
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67 8PX 0.00000 0.97668 0.00000 2.10679 0.00000
68 8PY 0.00000 0.26045 0.00000 1.00681 0.00000
69 8PZ 1.38017 0.00000 0.30788 0.00000 0.15236
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80 11D-1 0.10456 0.00000 0.02819 0.00000 0.03489
81 11D+2 0.00000 0.05364 0.00000 0.09674 0.00000
82 11D-2 0.00000 0.05895 0.00000 0.11715 0.00000
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108 15G-3 -0.01767 0.00000 -0.01061 0.00000 -0.00496
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110 15G-4 0.00000 -0.00768 0.00000 -0.01192 0.00000
111 3 H 1S 0.00000 0.00156 0.00000 0.01752 0.00000
112 2S 0.00000 0.11886 0.00000 -0.47730 0.00000
113 3S 0.00000 -3.00880 0.00000 -0.02757 0.00000
114 4S 0.00000 0.13581 0.00000 -0.02035 0.00000
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119 6PY 0.00000 0.14774 0.00000 0.12430 0.00000
120 6PZ 0.35684 0.00000 0.47399 0.00000 0.04082
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122 7PY 0.00000 0.30550 0.00000 -0.87868 0.00000
123 7PZ 0.21741 0.00000 -1.46800 0.00000 1.23058
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126 8D-1 0.07018 0.00000 -0.05834 0.00000 0.00138
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132 9D+2 0.00000 0.24869 0.00000 -0.35805 0.00000
133 9D-2 0.00000 0.31668 0.00000 -0.27743 0.00000
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168 10F-2 0.03284 0.00000 0.01183 0.00000 0.00996
169 10F+3 0.00000 -0.01010 0.00000 0.00754 0.00000
170 10F-3 0.00000 -0.02218 0.00000 -0.02134 0.00000
171 5 H 1S -0.01585 -0.00271 0.02286 -0.03284 -0.00458
172 2S 0.44068 0.06931 -0.51300 0.38857 0.11213
173 3S 0.66158 0.15271 -0.82135 1.45496 0.18802
174 4S -0.13921 -0.09588 -0.50632 0.47672 0.08095
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176 5PY 0.01733 0.01843 0.03720 0.01809 0.00986
177 5PZ 0.00931 -0.01380 0.01175 -0.02856 -0.00901
178 6PX 0.26227 0.28829 0.00113 -0.13389 0.07769
179 6PY -0.20925 -0.12946 -0.26422 -0.23510 -0.08176
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204 4S 0.13921 -0.09588 0.50632 0.47672 -0.08095
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221 9D-1 -0.29469 -0.02617 -0.00555 -0.47083 0.01337
222 9D+2 -0.44436 -0.03888 0.03682 0.04461 0.36093
223 9D-2 0.04054 0.47293 0.52242 -0.43555 0.20342
224 10F 0 -0.01704 -0.01644 -0.01711 0.01819 -0.01654
225 10F+1 0.01207 0.00904 0.01961 0.00074 -0.00342
226 10F-1 -0.00923 0.00024 0.02970 -0.01763 0.01906
227 10F+2 -0.01783 0.00198 0.00875 -0.00852 0.01472
228 10F-2 0.00791 0.00064 0.01264 -0.00679 0.02063
229 10F+3 0.00611 0.00288 -0.01222 -0.00351 0.01257
230 10F-3 -0.00404 -0.00728 0.00157 0.00328 -0.01746
86 87 88 89 90
V V V V V
Eigenvalues -- 3.16266 3.21838 3.27875 3.32211 3.38655
1 1 C 1S -0.00359 -0.02147 0.00000 -0.01214 0.01373
2 2S -0.01903 0.05882 0.00000 0.01294 -0.28127
3 3S -0.25062 0.79050 0.00000 0.36637 -5.51896
4 4S 0.56085 -2.50150 0.00000 -1.98172 18.18949
5 5S 0.20466 -1.77178 0.00000 -2.00198 5.79478
6 6PX 0.01530 -0.00380 0.00000 0.09116 -0.00139
7 6PY 0.03031 -0.08642 0.00000 -0.08061 -0.01345
8 6PZ 0.00000 0.00000 0.04585 0.00000 0.00000
9 7PX 0.00253 0.29244 0.00000 -1.02051 0.05321
10 7PY -0.29001 -0.28435 0.00000 -0.50203 0.08629
11 7PZ 0.00000 0.00000 -0.36289 0.00000 0.00000
12 8PX 0.52627 -2.18425 0.00000 4.62681 -0.43781
13 8PY 4.19693 0.92298 0.00000 1.76018 1.77889
14 8PZ 0.00000 0.00000 0.69487 0.00000 0.00000
15 9PX -0.15173 -0.78238 0.00000 0.38533 0.10008
16 9PY 0.65256 0.57799 0.00000 0.65630 0.18377
17 9PZ 0.00000 0.00000 0.23853 0.00000 0.00000
18 10D 0 -0.00294 0.00173 0.00000 -0.02218 -0.00597
19 10D+1 0.00000 0.00000 0.00494 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.01428 0.00000 0.00000
21 10D+2 0.00503 -0.01239 0.00000 -0.01259 -0.02206
22 10D-2 -0.00516 -0.00766 0.00000 0.00087 -0.01483
23 11D 0 0.06936 0.37246 0.00000 0.45648 0.27397
24 11D+1 0.00000 0.00000 0.07912 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.11219 0.00000 0.00000
26 11D+2 0.09952 0.48979 0.00000 0.61172 0.75263
27 11D-2 0.00001 0.17875 0.00000 -0.01140 0.15328
28 12D 0 0.07690 0.45421 0.00000 1.34709 0.16552
29 12D+1 0.00000 0.00000 -0.61061 0.00000 0.00000
30 12D-1 0.00000 0.00000 2.47658 0.00000 0.00000
31 12D+2 0.05973 0.54501 0.00000 0.25087 0.81397
32 12D-2 0.66742 1.02753 0.00000 2.00979 0.29944
33 13F 0 0.00000 0.00000 -0.05191 0.00000 0.00000
34 13F+1 -0.06673 -0.02749 0.00000 -0.03176 0.05941
35 13F-1 0.02307 0.00599 0.00000 -0.05919 0.00367
36 13F+2 0.00000 0.00000 -0.03437 0.00000 0.00000
37 13F-2 0.00000 0.00000 -0.02675 0.00000 0.00000
38 13F+3 0.01677 0.02706 0.00000 -0.05190 0.00298
39 13F-3 0.04594 -0.03952 0.00000 0.00143 -0.01322
40 14F 0 0.00000 0.00000 1.61346 0.00000 0.00000
41 14F+1 1.09016 0.17590 0.00000 0.68415 1.27047
42 14F-1 -0.40277 -0.02471 0.00000 -0.18263 1.19373
43 14F+2 0.00000 0.00000 0.42409 0.00000 0.00000
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45 14F+3 0.02635 -0.81478 0.00000 1.40631 -0.69229
46 14F-3 -0.73597 -0.55837 0.00000 0.19295 1.42643
47 15G 0 -0.06441 0.05118 0.00000 -0.06705 0.02534
48 15G+1 0.00000 0.00000 0.04671 0.00000 0.00000
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50 15G+2 -0.05832 -0.11944 0.00000 0.16479 0.02502
51 15G-2 0.06787 -0.03250 0.00000 0.03468 0.18933
52 15G+3 0.00000 0.00000 -0.00356 0.00000 0.00000
53 15G-3 0.00000 0.00000 -0.06073 0.00000 0.00000
54 15G+4 -0.09686 0.06235 0.00000 -0.10089 0.07410
55 15G-4 -0.05470 0.02242 0.00000 0.05395 -0.08423
56 2 O 1S 0.00857 0.00629 0.00000 -0.03209 0.04178
57 2S -0.03891 -0.00084 0.00000 0.07948 -0.06439
58 3S -0.14235 0.33653 0.00000 0.17747 0.47613
59 4S 0.17340 -2.19095 0.00000 -0.14704 -3.69114
60 5S -0.75296 -3.55523 0.00000 2.61626 -7.28809
61 6PX -0.03278 0.03475 0.00000 -0.00123 -0.03175
62 6PY 0.03502 -0.00122 0.00000 -0.01647 0.03259
63 6PZ 0.00000 0.00000 -0.08057 0.00000 0.00000
64 7PX -0.03568 0.36442 0.00000 -0.23025 -0.00135
65 7PY -0.15015 -0.12131 0.00000 -0.25599 0.19859
66 7PZ 0.00000 0.00000 -0.72533 0.00000 0.00000
67 8PX -1.23708 -3.68989 0.00000 1.03262 -3.34001
68 8PY 2.12411 1.00361 0.00000 0.51653 -0.46370
69 8PZ 0.00000 0.00000 1.85799 0.00000 0.00000
70 9PX -0.63592 -1.96871 0.00000 -0.28150 -1.42573
71 9PY 0.51772 0.67063 0.00000 0.75112 -0.40906
72 9PZ 0.00000 0.00000 0.29483 0.00000 0.00000
73 10D 0 -0.00219 -0.01766 0.00000 -0.00053 -0.03257
74 10D+1 0.00000 0.00000 -0.00359 0.00000 0.00000
75 10D-1 0.00000 0.00000 0.01458 0.00000 0.00000
76 10D+2 0.02562 0.03784 0.00000 -0.00016 0.01466
77 10D-2 -0.01065 -0.00234 0.00000 0.00596 -0.02176
78 11D 0 0.05269 0.12840 0.00000 0.07506 0.14414
79 11D+1 0.00000 0.00000 -0.02401 0.00000 0.00000
80 11D-1 0.00000 0.00000 -0.20117 0.00000 0.00000
81 11D+2 -0.02115 -0.02062 0.00000 0.09089 0.00958
82 11D-2 -0.02046 0.04708 0.00000 -0.07080 0.09537
83 12D 0 0.40437 0.40014 0.00000 -0.61133 1.17946
84 12D+1 0.00000 0.00000 -0.05107 0.00000 0.00000
85 12D-1 0.00000 0.00000 1.14867 0.00000 0.00000
86 12D+2 -0.91800 -2.09498 0.00000 -0.55890 -0.31714
87 12D-2 0.94868 -0.51069 0.00000 -0.37473 0.99107
88 13F 0 0.00000 0.00000 -0.01832 0.00000 0.00000
89 13F+1 -0.02076 0.01086 0.00000 -0.00779 -0.02066
90 13F-1 0.00108 -0.00467 0.00000 -0.01447 -0.00334
91 13F+2 0.00000 0.00000 0.00395 0.00000 0.00000
92 13F-2 0.00000 0.00000 -0.01088 0.00000 0.00000
93 13F+3 0.00931 0.01224 0.00000 0.01022 0.00077
94 13F-3 -0.01288 0.01973 0.00000 0.02025 -0.01824
95 14F 0 0.00000 0.00000 0.23224 0.00000 0.00000
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97 14F-1 -0.08120 0.02472 0.00000 0.20461 0.02056
98 14F+2 0.00000 0.00000 0.03466 0.00000 0.00000
99 14F-2 0.00000 0.00000 0.08332 0.00000 0.00000
100 14F+3 -0.10225 -0.34658 0.00000 -0.11758 -0.14614
101 14F-3 0.20003 -0.04119 0.00000 -0.26647 0.50086
102 15G 0 -0.00938 -0.01224 0.00000 0.00900 -0.02108
103 15G+1 0.00000 0.00000 -0.00234 0.00000 0.00000
104 15G-1 0.00000 0.00000 -0.00916 0.00000 0.00000
105 15G+2 0.01380 0.03203 0.00000 0.00314 0.01011
106 15G-2 -0.00882 0.00315 0.00000 0.01163 -0.01108
107 15G+3 0.00000 0.00000 -0.00008 0.00000 0.00000
108 15G-3 0.00000 0.00000 -0.01085 0.00000 0.00000
109 15G+4 0.00873 -0.03896 0.00000 -0.00370 -0.01938
110 15G-4 0.01682 0.01522 0.00000 -0.02521 0.03272
111 3 H 1S 0.01293 0.01761 0.00000 -0.00309 0.02042
112 2S -0.35058 -0.42201 0.00000 1.11460 -1.99463
113 3S -0.02133 0.01081 0.00000 2.60003 -5.34488
114 4S -0.25531 -0.46160 0.00000 0.03256 -0.47178
115 5PX -0.01588 -0.04287 0.00000 0.01330 0.08084
116 5PY -0.01416 -0.05022 0.00000 0.08053 -0.03436
117 5PZ 0.00000 0.00000 -0.05104 0.00000 0.00000
118 6PX 0.00693 0.22604 0.00000 0.17059 -1.42784
119 6PY 0.15525 0.49640 0.00000 -0.90378 0.46075
120 6PZ 0.00000 0.00000 0.51470 0.00000 0.00000
121 7PX -0.20150 0.41787 0.00000 0.05359 -1.47413
122 7PY -0.69496 1.34020 0.00000 0.30429 0.72010
123 7PZ 0.00000 0.00000 -0.60696 0.00000 0.00000
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125 8D+1 0.00000 0.00000 -0.00196 0.00000 0.00000
126 8D-1 0.00000 0.00000 0.01214 0.00000 0.00000
127 8D+2 -0.00237 -0.06117 0.00000 0.04027 -0.04189
128 8D-2 0.07179 -0.05101 0.00000 -0.04122 0.02146
129 9D 0 0.51918 -0.06074 0.00000 0.51187 -0.29682
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131 9D-1 0.00000 0.00000 -0.22754 0.00000 0.00000
132 9D+2 -0.09516 0.89632 0.00000 -0.58908 -0.14189
133 9D-2 -0.83651 0.94175 0.00000 -0.04719 0.22865
134 10F 0 0.00000 0.00000 0.02396 0.00000 0.00000
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136 10F-1 0.00184 -0.01938 0.00000 0.02816 0.00536
137 10F+2 0.00000 0.00000 0.01931 0.00000 0.00000
138 10F-2 0.00000 0.00000 -0.01273 0.00000 0.00000
139 10F+3 -0.01407 0.05163 0.00000 -0.04295 -0.00878
140 10F-3 -0.03190 0.01503 0.00000 -0.00215 0.02608
141 4 H 1S -0.01074 -0.05230 0.00000 0.00688 -0.03261
142 2S 1.24053 0.96840 0.00000 -0.90931 1.84603
143 3S 2.56691 7.42944 0.00000 0.90990 5.99627
144 4S 0.13111 0.53400 0.00000 0.34625 -0.12936
145 5PX 0.05326 0.07184 0.00000 -0.03613 0.11996
146 5PY 0.01260 -0.07727 0.00000 -0.02627 -0.02092
147 5PZ 0.00000 0.00000 -0.00178 0.00000 0.00000
148 6PX -1.15774 -1.30725 0.00000 0.60919 -2.10266
149 6PY 0.11622 1.05449 0.00000 0.21855 0.50679
150 6PZ 0.00000 0.00000 0.12357 0.00000 0.00000
151 7PX -0.70569 -2.41907 0.00000 -0.31305 -2.34841
152 7PY 0.26661 2.49363 0.00000 0.99277 0.52757
153 7PZ 0.00000 0.00000 0.01350 0.00000 0.00000
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156 8D-1 0.00000 0.00000 -0.00278 0.00000 0.00000
157 8D+2 0.02985 0.07034 0.00000 0.01238 0.01578
158 8D-2 -0.02846 0.01790 0.00000 0.03531 -0.03062
159 9D 0 -0.36165 -0.60755 0.00000 -0.19455 -0.66231
160 9D+1 0.00000 0.00000 -0.01460 0.00000 0.00000
161 9D-1 0.00000 0.00000 -0.04547 0.00000 0.00000
162 9D+2 0.30040 -0.27639 0.00000 -0.54648 1.00798
163 9D-2 0.10655 -1.52457 0.00000 -0.57567 -0.40655
164 10F 0 0.00000 0.00000 0.03571 0.00000 0.00000
165 10F+1 -0.00119 0.02586 0.00000 0.00117 0.02946
166 10F-1 0.01994 -0.01475 0.00000 0.00407 -0.00591
167 10F+2 0.00000 0.00000 0.01776 0.00000 0.00000
168 10F-2 0.00000 0.00000 0.01390 0.00000 0.00000
169 10F+3 -0.01476 0.04471 0.00000 0.02841 -0.02244
170 10F-3 -0.01303 0.11332 0.00000 0.03797 0.03173
171 5 H 1S 0.01316 0.00485 0.01614 0.01010 0.01477
172 2S -0.59480 -0.10601 -0.60675 -0.90952 -1.68168
173 3S -0.96524 1.02754 -0.35345 -0.80052 -5.22496
174 4S -0.04578 0.19851 -0.12390 0.08308 -0.43446
175 5PX 0.01257 -0.00553 -0.02106 0.04922 -0.04017
176 5PY -0.03016 -0.00490 -0.07185 -0.06307 -0.03694
177 5PZ 0.00410 0.02514 0.06043 0.01049 -0.07556
178 6PX -0.02794 0.07170 0.26129 -0.33371 0.64884
179 6PY 0.36353 -0.02270 0.67725 0.61670 0.59303
180 6PZ 0.11518 -0.23053 -0.43099 0.11410 1.18548
181 7PX 0.17810 0.44134 0.77635 -0.85716 0.49519
182 7PY -0.82357 -0.63714 -0.97119 0.03907 0.74328
183 7PZ 0.55768 -0.33504 -0.24944 0.08976 1.37885
184 8D 0 0.00775 -0.00587 -0.00309 -0.01089 -0.03198
185 8D+1 0.02782 0.02765 -0.02182 -0.07210 -0.06544
186 8D-1 -0.05425 -0.01910 -0.03362 -0.00978 -0.01672
187 8D+2 -0.03301 0.01385 0.04401 -0.00884 0.00850
188 8D-2 -0.03686 0.02653 0.00815 -0.00948 -0.00937
189 9D 0 -0.22000 0.16899 0.39503 0.00496 -0.07854
190 9D+1 -0.38168 -0.38915 0.06946 0.96519 0.19600
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192 9D+2 0.30289 -0.27951 -0.56123 0.38626 -0.08649
193 9D-2 0.36310 -0.26157 -0.28359 0.08033 -0.15395
194 10F 0 0.01245 -0.01308 -0.03828 0.00569 0.00466
195 10F+1 0.00739 0.01350 -0.02176 -0.02847 0.03647
196 10F-1 -0.01389 -0.01755 -0.02617 0.01037 0.03091
197 10F+2 0.00987 0.01440 0.01619 -0.06033 -0.00346
198 10F-2 -0.01292 -0.00505 0.00886 -0.01732 0.01495
199 10F+3 0.00825 -0.00920 -0.00702 0.00690 -0.02019
200 10F-3 -0.01171 0.01584 0.00402 -0.02098 0.01368
201 6 H 1S 0.01316 0.00485 -0.01614 0.01010 0.01477
202 2S -0.59480 -0.10601 0.60675 -0.90952 -1.68168
203 3S -0.96524 1.02754 0.35345 -0.80052 -5.22496
204 4S -0.04578 0.19851 0.12390 0.08308 -0.43446
205 5PX 0.01257 -0.00553 0.02106 0.04922 -0.04017
206 5PY -0.03016 -0.00490 0.07185 -0.06307 -0.03694
207 5PZ -0.00410 -0.02514 0.06043 -0.01049 0.07556
208 6PX -0.02794 0.07170 -0.26129 -0.33371 0.64884
209 6PY 0.36353 -0.02270 -0.67725 0.61670 0.59303
210 6PZ -0.11518 0.23053 -0.43099 -0.11410 -1.18548
211 7PX 0.17810 0.44134 -0.77635 -0.85716 0.49519
212 7PY -0.82357 -0.63714 0.97119 0.03907 0.74328
213 7PZ -0.55768 0.33504 -0.24944 -0.08976 -1.37885
214 8D 0 0.00775 -0.00587 0.00309 -0.01089 -0.03198
215 8D+1 -0.02782 -0.02765 -0.02182 0.07210 0.06544
216 8D-1 0.05425 0.01910 -0.03362 0.00978 0.01672
217 8D+2 -0.03301 0.01385 -0.04401 -0.00884 0.00850
218 8D-2 -0.03686 0.02653 -0.00815 -0.00948 -0.00937
219 9D 0 -0.22000 0.16899 -0.39503 0.00496 -0.07854
220 9D+1 0.38168 0.38915 0.06946 -0.96519 -0.19600
221 9D-1 -0.53670 -0.38158 0.27739 0.18061 0.29937
222 9D+2 0.30289 -0.27951 0.56123 0.38626 -0.08649
223 9D-2 0.36310 -0.26157 0.28359 0.08033 -0.15395
224 10F 0 -0.01245 0.01308 -0.03828 -0.00569 -0.00466
225 10F+1 0.00739 0.01350 0.02176 -0.02847 0.03647
226 10F-1 -0.01389 -0.01755 0.02617 0.01037 0.03091
227 10F+2 -0.00987 -0.01440 0.01619 0.06033 0.00346
228 10F-2 0.01292 0.00505 0.00886 0.01732 -0.01495
229 10F+3 0.00825 -0.00920 0.00702 0.00690 -0.02019
230 10F-3 -0.01171 0.01584 -0.00402 -0.02098 0.01368
91 92 93 94 95
V V V V V
Eigenvalues -- 3.38691 3.47315 3.52278 3.53013 3.57238
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13 8PY 0.00000 4.08611 0.15378 0.00000 0.00000
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25 11D-1 0.07386 0.00000 0.00000 0.25208 -0.10618
26 11D+2 0.00000 0.22071 0.52764 0.00000 0.00000
27 11D-2 0.00000 -0.10731 -0.39257 0.00000 0.00000
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29 12D+1 1.67193 0.00000 0.00000 0.07883 -0.16482
30 12D-1 0.71349 0.00000 0.00000 0.60262 0.21834
31 12D+2 0.00000 0.69617 1.06443 0.00000 0.00000
32 12D-2 0.00000 0.87273 -0.83220 0.00000 0.00000
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36 13F+2 -0.02067 0.00000 0.00000 0.02227 -0.07262
37 13F-2 -0.03370 0.00000 0.00000 -0.09430 0.01232
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41 14F+1 0.00000 0.97396 0.56977 0.00000 0.00000
42 14F-1 0.00000 1.09957 -0.71812 0.00000 0.00000
43 14F+2 1.12838 0.00000 0.00000 -0.56067 2.58329
44 14F-2 -0.44221 0.00000 0.00000 1.00983 -0.06894
45 14F+3 0.00000 -0.20539 0.75037 0.00000 0.00000
46 14F-3 0.00000 0.65214 0.36667 0.00000 0.00000
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50 15G+2 0.00000 -0.13119 0.03338 0.00000 0.00000
51 15G-2 0.00000 0.16140 -0.03167 0.00000 0.00000
52 15G+3 0.04041 0.00000 0.00000 -0.06065 0.00334
53 15G-3 0.03731 0.00000 0.00000 0.04254 0.16429
54 15G+4 0.00000 0.02552 -0.01108 0.00000 0.00000
55 15G-4 0.00000 -0.06924 -0.02120 0.00000 0.00000
56 2 O 1S 0.00000 -0.03044 -0.01309 0.00000 0.00000
57 2S 0.00000 0.07576 0.00191 0.00000 0.00000
58 3S 0.00000 -0.07446 -0.34084 0.00000 0.00000
59 4S 0.00000 2.19571 1.81395 0.00000 0.00000
60 5S 0.00000 3.76251 4.77637 0.00000 0.00000
61 6PX 0.00000 -0.01987 -0.02912 0.00000 0.00000
62 6PY 0.00000 -0.01423 0.00613 0.00000 0.00000
63 6PZ 0.03303 0.00000 0.00000 -0.00148 -0.03125
64 7PX 0.00000 -0.30149 -0.24868 0.00000 0.00000
65 7PY 0.00000 -0.01792 -0.12581 0.00000 0.00000
66 7PZ 0.18339 0.00000 0.00000 -0.02345 -0.41465
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216 8D-1 -0.01783 0.05192 -0.05927 -0.05153 0.03292
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218 8D-2 0.00751 -0.01503 -0.00472 0.06684 0.01790
219 9D 0 -1.17336 -0.09491 0.10247 -0.05419 0.48983
220 9D+1 0.49842 0.39106 0.07985 0.62040 0.42699
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222 9D+2 -0.36073 -0.61529 0.05921 0.04642 -0.25645
223 9D-2 0.26967 0.02620 -0.04123 -1.06503 -0.31847
224 10F 0 -0.04066 0.00210 0.01164 0.03994 0.03848
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228 10F-2 0.03609 0.00549 -0.02936 -0.04068 -0.00927
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230 10F-3 0.00526 0.00828 0.02025 0.00050 0.03327
96 97 98 99 100
V V V V V
Eigenvalues -- 3.66156 3.74658 3.77217 3.81040 3.89429
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27 11D-2 0.67220 -0.27578 0.00000 1.47971 1.59978
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32 12D-2 0.50298 1.05186 0.00000 1.96187 2.02729
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114 4S -0.03389 0.08312 0.00000 0.31584 0.42454
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101 102 103 104 105
V V V V V
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221 9D-1 0.93729 0.84018 0.39508 0.09759 0.49292
222 9D+2 0.23513 0.75155 -0.28787 -0.21319 0.50621
223 9D-2 -0.46388 -0.27261 -0.38418 -0.36370 -0.22202
224 10F 0 0.00714 -0.00966 0.01549 0.05525 0.01114
225 10F+1 -0.01032 0.00275 -0.00057 -0.00666 0.01589
226 10F-1 0.00676 0.03819 0.01279 0.01407 0.02143
227 10F+2 -0.00299 0.00466 -0.01733 0.00732 0.04929
228 10F-2 -0.01989 -0.01396 -0.01708 -0.02554 -0.00130
229 10F+3 -0.00479 -0.00952 -0.00523 -0.03338 0.02636
230 10F-3 -0.01716 0.02886 0.01859 0.00576 0.02375
106 107 108 109 110
V V V V V
Eigenvalues -- 4.26402 4.40713 4.41087 4.41179 4.52156
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4 4S 0.00000 2.28047 0.00000 7.22015 2.32574
5 5S 0.00000 1.46676 0.00000 1.72531 1.83558
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7 6PY 0.00000 -0.06737 0.00000 -0.20749 0.00428
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9 7PX 0.00000 0.32664 0.00000 -0.04013 0.09721
10 7PY 0.00000 -0.29388 0.00000 0.18177 0.08872
11 7PZ 0.14026 0.00000 0.20479 0.00000 0.00000
12 8PX 0.00000 2.33891 0.00000 0.22266 -1.53692
13 8PY 0.00000 0.50020 0.00000 -4.99848 1.45201
14 8PZ 2.92348 0.00000 2.46401 0.00000 0.00000
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16 9PY 0.00000 0.03739 0.00000 -0.61815 -0.04914
17 9PZ 0.40874 0.00000 0.53675 0.00000 0.00000
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22 10D-2 0.00000 0.04946 0.00000 0.01377 -0.02653
23 11D 0 0.00000 0.61068 0.00000 -0.66377 -0.28465
24 11D+1 1.29907 0.00000 1.19520 0.00000 0.00000
25 11D-1 0.98364 0.00000 0.83820 0.00000 0.00000
26 11D+2 0.00000 -1.26506 0.00000 -0.29583 0.32988
27 11D-2 0.00000 1.24713 0.00000 -0.24318 -0.38949
28 12D 0 0.00000 0.61904 0.00000 -0.79243 -0.06537
29 12D+1 0.90709 0.00000 1.43245 0.00000 0.00000
30 12D-1 0.27516 0.00000 0.19108 0.00000 0.00000
31 12D+2 0.00000 -0.43042 0.00000 -0.75807 0.30825
32 12D-2 0.00000 0.90154 0.00000 0.27509 0.05245
33 13F 0 -0.01540 0.00000 -0.05512 0.00000 0.00000
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35 13F-1 0.00000 -0.00433 0.00000 0.01317 -0.00238
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43 14F+2 -0.40670 0.00000 0.71974 0.00000 0.00000
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52 15G+3 -0.09643 0.00000 -0.01125 0.00000 0.00000
53 15G-3 0.04541 0.00000 0.17895 0.00000 0.00000
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55 15G-4 0.00000 0.07605 0.00000 -0.00165 -0.17611
56 2 O 1S 0.00000 0.03418 0.00000 -0.04413 0.01384
57 2S 0.00000 -0.14713 0.00000 0.20508 -0.07581
58 3S 0.00000 -0.86278 0.00000 1.36025 -0.48651
59 4S 0.00000 0.80264 0.00000 -2.99756 0.00820
60 5S 0.00000 -1.11882 0.00000 -4.50049 1.71885
61 6PX 0.00000 -0.08188 0.00000 -0.01146 -0.03493
62 6PY 0.00000 0.01408 0.00000 0.13464 0.00701
63 6PZ -0.01347 0.00000 -0.03434 0.00000 0.00000
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66 7PZ -0.16510 0.00000 -0.09257 0.00000 0.00000
67 8PX 0.00000 1.70147 0.00000 0.48047 1.10893
68 8PY 0.00000 -0.52693 0.00000 -4.21270 0.03596
69 8PZ 0.87220 0.00000 0.01004 0.00000 0.00000
70 9PX 0.00000 0.42803 0.00000 0.13533 1.22863
71 9PY 0.00000 -0.67065 0.00000 -1.82649 0.34328
72 9PZ 0.01337 0.00000 -0.41517 0.00000 0.00000
73 10D 0 0.00000 -0.00057 0.00000 0.00400 -0.02483
74 10D+1 -0.00148 0.00000 -0.01077 0.00000 0.00000
75 10D-1 -0.00552 0.00000 -0.02591 0.00000 0.00000
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77 10D-2 0.00000 0.00983 0.00000 0.00526 0.01771
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79 11D+1 -0.22975 0.00000 0.52124 0.00000 0.00000
80 11D-1 0.38465 0.00000 0.74868 0.00000 0.00000
81 11D+2 0.00000 0.06475 0.00000 -0.35480 -0.12195
82 11D-2 0.00000 0.15425 0.00000 -0.04717 -0.80183
83 12D 0 0.00000 -0.18032 0.00000 0.50317 -1.29616
84 12D+1 1.41218 0.00000 -1.03685 0.00000 0.00000
85 12D-1 -0.59312 0.00000 -0.04872 0.00000 0.00000
86 12D+2 0.00000 1.24922 0.00000 2.14259 0.79713
87 12D-2 0.00000 0.58471 0.00000 -0.84171 0.81140
88 13F 0 0.04432 0.00000 -0.00667 0.00000 0.00000
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91 13F+2 -0.04230 0.00000 0.04608 0.00000 0.00000
92 13F-2 -0.04038 0.00000 0.01325 0.00000 0.00000
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98 14F+2 0.69510 0.00000 -0.79041 0.00000 0.00000
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100 14F+3 0.00000 -0.14784 0.00000 0.57116 0.19991
101 14F-3 0.00000 0.31016 0.00000 -0.19263 0.10573
102 15G 0 0.00000 0.01065 0.00000 0.00546 0.00988
103 15G+1 -0.03365 0.00000 0.01916 0.00000 0.00000
104 15G-1 0.02347 0.00000 0.00022 0.00000 0.00000
105 15G+2 0.00000 -0.01932 0.00000 -0.03147 -0.02469
106 15G-2 0.00000 0.01534 0.00000 0.01476 -0.00686
107 15G+3 0.02293 0.00000 -0.02524 0.00000 0.00000
108 15G-3 -0.01587 0.00000 0.02254 0.00000 0.00000
109 15G+4 0.00000 0.00877 0.00000 0.00360 0.04745
110 15G-4 0.00000 -0.02067 0.00000 -0.02215 -0.00760
111 3 H 1S 0.00000 -0.01282 0.00000 -0.03197 0.02005
112 2S 0.00000 1.16911 0.00000 -0.93826 -0.76258
113 3S 0.00000 2.20542 0.00000 -0.22015 -2.27805
114 4S 0.00000 -0.02440 0.00000 0.23590 -0.08450
115 5PX 0.00000 -0.08623 0.00000 0.03653 0.03469
116 5PY 0.00000 0.00455 0.00000 -0.03908 0.03641
117 5PZ -0.05867 0.00000 -0.01044 0.00000 0.00000
118 6PX 0.00000 0.93867 0.00000 -0.50302 -0.67997
119 6PY 0.00000 -0.18374 0.00000 0.54852 -0.45999
120 6PZ 0.71189 0.00000 0.15258 0.00000 0.00000
121 7PX 0.00000 0.70805 0.00000 0.13932 -0.85534
122 7PY 0.00000 -0.22933 0.00000 0.46437 0.01070
123 7PZ 0.41409 0.00000 0.42655 0.00000 0.00000
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125 8D+1 -0.03405 0.00000 -0.02758 0.00000 0.00000
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127 8D+2 0.00000 -0.00999 0.00000 -0.01648 -0.00508
128 8D-2 0.00000 -0.03405 0.00000 0.01145 0.02215
129 9D 0 0.00000 -0.13172 0.00000 0.18848 0.04103
130 9D+1 0.64334 0.00000 0.28454 0.00000 0.00000
131 9D-1 0.14894 0.00000 0.01528 0.00000 0.00000
132 9D+2 0.00000 0.32180 0.00000 0.20415 -0.41982
133 9D-2 0.00000 -0.13961 0.00000 0.30372 -0.29248
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136 10F-1 0.00000 0.01086 0.00000 -0.00436 -0.01526
137 10F+2 0.00566 0.00000 0.03458 0.00000 0.00000
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143 3S 0.00000 0.18492 0.00000 1.18624 -1.05118
144 4S 0.00000 -0.13793 0.00000 -0.44199 -0.04511
145 5PX 0.00000 0.05615 0.00000 0.10590 0.02156
146 5PY 0.00000 0.02357 0.00000 -0.06349 0.02140
147 5PZ 0.07267 0.00000 -0.03526 0.00000 0.00000
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152 7PY 0.00000 -0.01049 0.00000 0.34369 -0.15811
153 7PZ -0.60869 0.00000 0.35740 0.00000 0.00000
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156 8D-1 0.02526 0.00000 0.00279 0.00000 0.00000
157 8D+2 0.00000 -0.12998 0.00000 -0.03673 -0.00891
158 8D-2 0.00000 0.04410 0.00000 0.08767 0.10532
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160 9D+1 0.59679 0.00000 -0.34004 0.00000 0.00000
161 9D-1 -0.44620 0.00000 0.30118 0.00000 0.00000
162 9D+2 0.00000 0.65893 0.00000 0.26965 0.23943
163 9D-2 0.00000 0.04189 0.00000 -0.56011 -0.16536
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165 10F+1 0.00000 -0.02813 0.00000 0.08027 -0.06047
166 10F-1 0.00000 0.04413 0.00000 0.00554 0.06768
167 10F+2 -0.11256 0.00000 0.03754 0.00000 0.00000
168 10F-2 0.04345 0.00000 -0.06704 0.00000 0.00000
169 10F+3 0.00000 0.05719 0.00000 -0.07159 -0.13119
170 10F-3 0.00000 -0.05639 0.00000 0.04820 -0.07025
171 5 H 1S 0.02440 -0.00855 -0.00892 -0.01548 0.00064
172 2S -1.27139 -0.64578 -0.90551 -0.28458 0.40971
173 3S -2.45248 -2.18056 -2.42227 -0.48132 -1.17901
174 4S -0.10165 -0.16716 -0.14093 -0.10707 -0.23683
175 5PX -0.02416 -0.04018 -0.01887 0.01202 0.02190
176 5PY 0.00460 -0.01068 -0.05168 -0.02121 0.00413
177 5PZ -0.07374 -0.04071 -0.06175 -0.00153 0.00608
178 6PX 0.33194 0.49288 0.18330 -0.04546 -0.22766
179 6PY -0.01478 0.04180 0.51676 0.36987 -0.00797
180 6PZ 0.94414 0.46274 0.67099 0.12111 0.02963
181 7PX 0.35367 0.38168 -0.03957 -0.25205 0.10666
182 7PY 0.33277 0.01840 0.50012 0.32821 0.40922
183 7PZ 0.66423 0.63344 0.63393 0.26652 0.41484
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197 10F+2 0.00094 -0.01028 -0.01927 -0.00689 -0.00992
198 10F-2 0.00470 0.00480 0.02154 0.01990 -0.01874
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201 6 H 1S -0.02440 -0.00855 0.00892 -0.01548 0.00064
202 2S 1.27139 -0.64578 0.90551 -0.28458 0.40971
203 3S 2.45248 -2.18056 2.42227 -0.48132 -1.17901
204 4S 0.10165 -0.16716 0.14093 -0.10707 -0.23683
205 5PX 0.02416 -0.04018 0.01887 0.01202 0.02190
206 5PY -0.00460 -0.01068 0.05168 -0.02121 0.00413
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213 7PZ 0.66423 -0.63344 0.63393 -0.26652 -0.41484
214 8D 0 -0.01025 0.00487 -0.00658 0.00427 0.00712
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216 8D-1 -0.02292 0.01843 -0.01135 -0.00394 -0.00429
217 8D+2 0.00188 0.02341 -0.00918 -0.01734 -0.00391
218 8D-2 0.00412 -0.00627 0.01094 -0.00545 0.01356
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221 9D-1 0.06539 -0.00939 -0.25984 0.22922 0.07598
222 9D+2 0.03969 -0.34638 -0.00840 0.38411 0.13449
223 9D-2 0.17666 0.07645 0.07517 -0.03014 -0.13086
224 10F 0 -0.00820 0.00993 -0.01371 0.00475 0.00474
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111 112 113 114 115
V V V V V
Eigenvalues -- 4.64932 4.71944 4.94199 4.98995 5.15239
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54 15G+4 -0.03369 0.00000 0.00000 0.03679 -0.08965
55 15G-4 0.09048 0.00000 0.00000 -0.02263 0.08819
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57 2S -0.00240 0.00000 0.00000 -0.26331 -0.13386
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62 6PY -0.00180 0.00000 0.00000 -0.02341 -0.00938
63 6PZ 0.00000 -0.08443 0.00074 0.00000 0.00000
64 7PX -0.27068 0.00000 0.00000 -0.10468 -0.12745
65 7PY 0.10199 0.00000 0.00000 -0.13282 -0.14700
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116 117 118 119 120
V V V V V
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121 122 123 124 125
V V V V V
Eigenvalues -- 5.84848 5.94068 5.97574 6.03855 6.12593
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223 9D-2 0.05637 -0.04091 0.15509 -0.14435 0.01374
224 10F 0 -0.09924 -0.00847 -0.12143 -0.00412 0.01979
225 10F+1 -0.01317 -0.20749 0.03954 -0.07195 -0.21457
226 10F-1 0.13918 0.16550 -0.02628 0.07644 -0.07917
227 10F+2 0.18017 0.07475 -0.17045 0.05407 0.01273
228 10F-2 0.19430 -0.13186 0.13222 -0.14034 -0.35762
229 10F+3 -0.09594 -0.12650 0.10322 0.03632 0.18292
230 10F-3 -0.04491 -0.04939 0.18047 -0.16351 -0.24291
126 127 128 129 130
V V V V V
Eigenvalues -- 6.13716 6.24177 6.30418 6.36446 6.40355
1 1 C 1S 0.01342 0.00000 -0.00327 0.00000 0.02468
2 2S -0.05310 0.00000 -0.01477 0.00000 -0.07212
3 3S -0.67765 0.00000 0.28536 0.00000 -2.82350
4 4S 0.44688 0.00000 -1.68953 0.00000 8.03325
5 5S 0.09883 0.00000 -0.13701 0.00000 1.17333
6 6PX -0.00627 0.00000 0.54882 0.00000 0.22761
7 6PY 0.06728 0.00000 -0.01151 0.00000 0.01259
8 6PZ 0.00000 -0.07991 0.00000 0.30552 0.00000
9 7PX 0.00861 0.00000 -0.93085 0.00000 -0.95386
10 7PY -0.04813 0.00000 -0.10808 0.00000 0.20747
11 7PZ 0.00000 0.11868 0.00000 -0.35954 0.00000
12 8PX 1.26885 0.00000 2.41552 0.00000 2.01164
13 8PY -0.17116 0.00000 0.27394 0.00000 0.19178
14 8PZ 0.00000 -0.23480 0.00000 2.54211 0.00000
15 9PX 0.23463 0.00000 0.32042 0.00000 0.31923
16 9PY -0.14989 0.00000 0.02788 0.00000 -0.03782
17 9PZ 0.00000 -0.02954 0.00000 0.22768 0.00000
18 10D 0 0.00709 0.00000 -0.16122 0.00000 -0.05382
19 10D+1 0.00000 0.01937 0.00000 -0.31628 0.00000
20 10D-1 0.00000 0.04278 0.00000 -0.25031 0.00000
21 10D+2 -0.19162 0.00000 0.16905 0.00000 -0.21637
22 10D-2 -0.08109 0.00000 -0.21577 0.00000 -0.04402
23 11D 0 0.05713 0.00000 -0.19344 0.00000 -0.20412
24 11D+1 0.00000 0.04030 0.00000 0.50182 0.00000
25 11D-1 0.00000 -0.04927 0.00000 0.75364 0.00000
26 11D+2 0.18295 0.00000 -0.12088 0.00000 0.58833
27 11D-2 0.60681 0.00000 0.42497 0.00000 -0.04762
28 12D 0 -0.17406 0.00000 0.29054 0.00000 0.37778
29 12D+1 0.00000 -0.00158 0.00000 0.27506 0.00000
30 12D-1 0.00000 -0.03619 0.00000 0.41550 0.00000
31 12D+2 0.10285 0.00000 -0.18760 0.00000 -0.53070
32 12D-2 -0.11415 0.00000 0.22584 0.00000 0.31028
33 13F 0 0.00000 0.02821 0.00000 0.04786 0.00000
34 13F+1 -0.02413 0.00000 -0.07398 0.00000 0.17564
35 13F-1 -0.08796 0.00000 -0.01020 0.00000 -0.32461
36 13F+2 0.00000 -0.08072 0.00000 -0.02262 0.00000
37 13F-2 0.00000 -0.04141 0.00000 0.10334 0.00000
38 13F+3 0.42811 0.00000 0.36500 0.00000 0.01211
39 13F-3 0.00160 0.00000 -0.09585 0.00000 0.02304
40 14F 0 0.00000 -0.45306 0.00000 -0.17280 0.00000
41 14F+1 0.25952 0.00000 -0.08987 0.00000 1.15618
42 14F-1 0.18909 0.00000 -0.48940 0.00000 1.23714
43 14F+2 0.00000 0.35542 0.00000 -0.37616 0.00000
44 14F-2 0.00000 0.13789 0.00000 0.06394 0.00000
45 14F+3 -0.44096 0.00000 0.01500 0.00000 -0.47307
46 14F-3 0.09890 0.00000 0.23483 0.00000 1.26896
47 15G 0 -0.14288 0.00000 -0.25403 0.00000 -0.01267
48 15G+1 0.00000 -0.01857 0.00000 0.00319 0.00000
49 15G-1 0.00000 -0.05631 0.00000 0.39672 0.00000
50 15G+2 0.03768 0.00000 0.11281 0.00000 0.30803
51 15G-2 0.20920 0.00000 0.03688 0.00000 0.72265
52 15G+3 0.00000 -0.02374 0.00000 -0.41469 0.00000
53 15G-3 0.00000 0.08220 0.00000 0.17310 0.00000
54 15G+4 0.07898 0.00000 -0.09011 0.00000 0.14002
55 15G-4 0.03980 0.00000 0.03351 0.00000 -0.14210
56 2 O 1S -0.00707 0.00000 -0.00471 0.00000 -0.00123
57 2S 0.03039 0.00000 0.01703 0.00000 0.03394
58 3S 0.24497 0.00000 0.19158 0.00000 0.49901
59 4S -0.35409 0.00000 -0.51543 0.00000 -1.92640
60 5S 0.48332 0.00000 -0.23901 0.00000 -1.06729
61 6PX 0.00357 0.00000 -0.00228 0.00000 0.02223
62 6PY -0.00635 0.00000 0.00745 0.00000 -0.03615
63 6PZ 0.00000 0.00318 0.00000 -0.01590 0.00000
64 7PX 0.02367 0.00000 0.01157 0.00000 0.04033
65 7PY -0.00348 0.00000 -0.04633 0.00000 0.03626
66 7PZ 0.00000 0.01493 0.00000 0.05184 0.00000
67 8PX -0.20278 0.00000 -0.67959 0.00000 -0.43460
68 8PY -0.13378 0.00000 0.53222 0.00000 -1.40544
69 8PZ 0.00000 -0.05390 0.00000 -0.29368 0.00000
70 9PX -0.01126 0.00000 -0.15258 0.00000 -0.19765
71 9PY 0.11822 0.00000 0.09713 0.00000 -0.18352
72 9PZ 0.00000 -0.01353 0.00000 -0.06347 0.00000
73 10D 0 -0.00051 0.00000 -0.00496 0.00000 -0.00386
74 10D+1 0.00000 0.00010 0.00000 -0.00608 0.00000
75 10D-1 0.00000 -0.00135 0.00000 0.00108 0.00000
76 10D+2 0.00659 0.00000 0.00605 0.00000 -0.00935
77 10D-2 0.01959 0.00000 0.00945 0.00000 0.00296
78 11D 0 0.06971 0.00000 0.11638 0.00000 0.22332
79 11D+1 0.00000 0.01136 0.00000 -0.00013 0.00000
80 11D-1 0.00000 -0.01627 0.00000 -0.07223 0.00000
81 11D+2 0.05087 0.00000 -0.13778 0.00000 0.19494
82 11D-2 -0.00328 0.00000 0.04607 0.00000 -0.01735
83 12D 0 0.08526 0.00000 0.00688 0.00000 0.14224
84 12D+1 0.00000 -0.03794 0.00000 -0.10103 0.00000
85 12D-1 0.00000 0.00601 0.00000 -0.13191 0.00000
86 12D+2 -0.19454 0.00000 -0.12216 0.00000 0.13047
87 12D-2 -0.01649 0.00000 0.28969 0.00000 -0.33788
88 13F 0 0.00000 -0.00120 0.00000 -0.01159 0.00000
89 13F+1 -0.00140 0.00000 -0.00849 0.00000 -0.00708
90 13F-1 0.00431 0.00000 0.00697 0.00000 -0.00057
91 13F+2 0.00000 -0.00143 0.00000 -0.02898 0.00000
92 13F-2 0.00000 -0.00017 0.00000 -0.00462 0.00000
93 13F+3 0.00360 0.00000 0.00023 0.00000 -0.00449
94 13F-3 0.00372 0.00000 0.01634 0.00000 0.00747
95 14F 0 0.00000 0.05416 0.00000 0.03575 0.00000
96 14F+1 0.06018 0.00000 0.11559 0.00000 0.06728
97 14F-1 -0.14775 0.00000 -0.19695 0.00000 0.15043
98 14F+2 0.00000 -0.02863 0.00000 0.10486 0.00000
99 14F-2 0.00000 0.03002 0.00000 -0.05069 0.00000
100 14F+3 -0.20805 0.00000 -0.21165 0.00000 0.07369
101 14F-3 0.03888 0.00000 0.16185 0.00000 0.01786
102 15G 0 -0.00893 0.00000 -0.01160 0.00000 0.01546
103 15G+1 0.00000 -0.00021 0.00000 0.00374 0.00000
104 15G-1 0.00000 -0.01266 0.00000 -0.00015 0.00000
105 15G+2 0.01990 0.00000 -0.02744 0.00000 0.00013
106 15G-2 0.05743 0.00000 0.02076 0.00000 -0.00821
107 15G+3 0.00000 0.00225 0.00000 -0.05119 0.00000
108 15G-3 0.00000 -0.00451 0.00000 -0.00955 0.00000
109 15G+4 0.02559 0.00000 0.00693 0.00000 -0.00605
110 15G-4 0.05425 0.00000 0.06912 0.00000 0.01102
111 3 H 1S 0.07865 0.00000 -0.17380 0.00000 -0.23983
112 2S -0.19294 0.00000 0.41383 0.00000 -1.21211
113 3S 0.81046 0.00000 1.91002 0.00000 -0.35608
114 4S 0.04571 0.00000 0.22870 0.00000 0.18145
115 5PX -0.09942 0.00000 0.02955 0.00000 0.23046
116 5PY 0.09387 0.00000 -0.00513 0.00000 0.01631
117 5PZ 0.00000 -0.04301 0.00000 -0.00465 0.00000
118 6PX 0.34857 0.00000 0.01894 0.00000 -1.17381
119 6PY 0.02581 0.00000 -0.21047 0.00000 0.17218
120 6PZ 0.00000 -0.14972 0.00000 -0.03414 0.00000
121 7PX 0.33273 0.00000 0.67575 0.00000 -0.08301
122 7PY 0.05302 0.00000 -0.38395 0.00000 -0.00896
123 7PZ 0.00000 -0.14229 0.00000 -0.15147 0.00000
124 8D 0 -0.01351 0.00000 -0.07455 0.00000 0.04808
125 8D+1 0.00000 -0.02216 0.00000 -0.04181 0.00000
126 8D-1 0.00000 -0.01376 0.00000 -0.06154 0.00000
127 8D+2 0.00476 0.00000 0.10564 0.00000 -0.00657
128 8D-2 0.10304 0.00000 -0.00245 0.00000 0.07725
129 9D 0 -0.10646 0.00000 0.00500 0.00000 0.10633
130 9D+1 0.00000 -0.12806 0.00000 -0.05934 0.00000
131 9D-1 0.00000 0.10286 0.00000 -0.01804 0.00000
132 9D+2 0.19398 0.00000 -0.20629 0.00000 -0.29364
133 9D-2 0.03412 0.00000 -0.09532 0.00000 0.10003
134 10F 0 0.00000 0.46255 0.00000 -0.22249 0.00000
135 10F+1 -0.24838 0.00000 0.07323 0.00000 0.15985
136 10F-1 -0.40388 0.00000 0.52913 0.00000 -0.30202
137 10F+2 0.00000 0.20478 0.00000 -0.32584 0.00000
138 10F-2 0.00000 -0.27987 0.00000 0.06081 0.00000
139 10F+3 0.06153 0.00000 0.16503 0.00000 -0.15597
140 10F-3 0.13153 0.00000 0.10185 0.00000 0.11555
141 4 H 1S -0.00309 0.00000 -0.01110 0.00000 0.03480
142 2S 0.53895 0.00000 0.63079 0.00000 0.03143
143 3S -0.78871 0.00000 0.60202 0.00000 0.35257
144 4S -0.10054 0.00000 -0.00998 0.00000 -0.07958
145 5PX 0.05228 0.00000 0.08702 0.00000 0.03267
146 5PY -0.00088 0.00000 -0.00878 0.00000 -0.01250
147 5PZ 0.00000 -0.01678 0.00000 -0.00682 0.00000
148 6PX -0.15657 0.00000 -0.53947 0.00000 -0.12408
149 6PY 0.17283 0.00000 0.09340 0.00000 0.16266
150 6PZ 0.00000 0.05378 0.00000 0.02647 0.00000
151 7PX 0.37869 0.00000 -0.20073 0.00000 -0.03945
152 7PY -0.38118 0.00000 0.01248 0.00000 0.10291
153 7PZ 0.00000 0.02679 0.00000 0.02622 0.00000
154 8D 0 -0.02077 0.00000 -0.06800 0.00000 -0.01903
155 8D+1 0.00000 0.00245 0.00000 -0.01168 0.00000
156 8D-1 0.00000 0.00179 0.00000 -0.07031 0.00000
157 8D+2 0.01409 0.00000 -0.01589 0.00000 -0.00630
158 8D-2 -0.01362 0.00000 -0.00734 0.00000 -0.00949
159 9D 0 0.10200 0.00000 -0.06346 0.00000 -0.05050
160 9D+1 0.00000 -0.03887 0.00000 -0.02521 0.00000
161 9D-1 0.00000 0.00743 0.00000 0.00132 0.00000
162 9D+2 -0.02830 0.00000 0.13097 0.00000 -0.02377
163 9D-2 0.03675 0.00000 -0.02344 0.00000 -0.09904
164 10F 0 0.00000 0.05850 0.00000 0.20125 0.00000
165 10F+1 0.26744 0.00000 0.16295 0.00000 0.03649
166 10F-1 0.40960 0.00000 -0.13606 0.00000 -0.18181
167 10F+2 0.00000 0.01071 0.00000 0.29060 0.00000
168 10F-2 0.00000 -0.03262 0.00000 0.08754 0.00000
169 10F+3 0.19181 0.00000 0.03932 0.00000 0.03676
170 10F-3 0.02536 0.00000 -0.12417 0.00000 -0.02117
171 5 H 1S 0.02756 -0.02388 0.16120 0.10307 0.03988
172 2S -0.46319 -0.00538 -0.01914 -0.65400 -1.76515
173 3S -0.19389 0.13551 -0.31674 -1.51056 -1.82210
174 4S -0.01297 0.02746 -0.15043 -0.10706 -0.13215
175 5PX 0.01186 -0.05050 0.05413 -0.03087 -0.01246
176 5PY 0.00869 -0.00066 0.05361 0.08273 -0.03764
177 5PZ 0.01491 0.01217 0.11023 0.01265 -0.06094
178 6PX -0.03236 -0.15387 -0.39414 0.31545 0.10489
179 6PY 0.03287 -0.01596 -0.14052 -0.14885 0.36877
180 6PZ 0.19911 0.13322 -0.12008 0.27788 0.67217
181 7PX -0.26109 -0.21232 -0.13558 0.34962 0.05168
182 7PY 0.08922 -0.03923 0.07859 0.13326 0.18128
183 7PZ 0.13276 0.04192 0.26703 0.43115 0.38530
184 8D 0 -0.03517 -0.00971 -0.03397 -0.04592 -0.04411
185 8D+1 -0.03986 0.02150 -0.04922 -0.09516 -0.08856
186 8D-1 0.00701 0.00907 -0.00295 -0.09629 -0.04944
187 8D+2 0.00198 0.01528 -0.00041 0.06205 -0.04616
188 8D-2 -0.01433 -0.00986 -0.04306 -0.01147 -0.04093
189 9D 0 -0.10066 -0.14774 -0.13590 -0.01020 -0.06405
190 9D+1 0.13680 0.08650 0.23435 -0.12019 0.26772
191 9D-1 -0.02370 -0.04804 0.10074 0.14598 -0.05861
192 9D+2 0.11658 0.05697 0.14341 -0.12419 0.11959
193 9D-2 0.09081 0.09177 0.09070 0.04955 0.08194
194 10F 0 0.03398 0.10017 0.14730 -0.00867 0.07602
195 10F+1 0.08687 0.10995 -0.07219 0.20933 -0.05916
196 10F-1 -0.01754 -0.17268 0.04319 -0.07857 0.01624
197 10F+2 0.15325 -0.37031 0.08898 -0.12079 0.03449
198 10F-2 -0.10065 0.04550 0.02037 0.25489 0.20399
199 10F+3 -0.22269 0.26539 -0.10554 0.17052 0.33166
200 10F-3 0.02134 0.26740 -0.26521 -0.17314 -0.17103
201 6 H 1S 0.02756 0.02388 0.16120 -0.10307 0.03988
202 2S -0.46319 0.00538 -0.01914 0.65400 -1.76515
203 3S -0.19389 -0.13551 -0.31674 1.51056 -1.82210
204 4S -0.01297 -0.02746 -0.15043 0.10706 -0.13215
205 5PX 0.01186 0.05050 0.05413 0.03087 -0.01246
206 5PY 0.00869 0.00066 0.05361 -0.08273 -0.03764
207 5PZ -0.01491 0.01217 -0.11023 0.01265 0.06094
208 6PX -0.03236 0.15387 -0.39414 -0.31545 0.10489
209 6PY 0.03287 0.01596 -0.14052 0.14885 0.36877
210 6PZ -0.19911 0.13322 0.12008 0.27788 -0.67217
211 7PX -0.26109 0.21232 -0.13558 -0.34962 0.05168
212 7PY 0.08922 0.03923 0.07859 -0.13326 0.18128
213 7PZ -0.13276 0.04192 -0.26703 0.43115 -0.38530
214 8D 0 -0.03517 0.00971 -0.03397 0.04592 -0.04411
215 8D+1 0.03986 0.02150 0.04922 -0.09516 0.08856
216 8D-1 -0.00701 0.00907 0.00295 -0.09629 0.04944
217 8D+2 0.00198 -0.01528 -0.00041 -0.06205 -0.04616
218 8D-2 -0.01433 0.00986 -0.04306 0.01147 -0.04093
219 9D 0 -0.10066 0.14774 -0.13590 0.01020 -0.06405
220 9D+1 -0.13680 0.08650 -0.23435 -0.12019 -0.26772
221 9D-1 0.02370 -0.04804 -0.10074 0.14598 0.05861
222 9D+2 0.11658 -0.05697 0.14341 0.12419 0.11959
223 9D-2 0.09081 -0.09177 0.09070 -0.04955 0.08194
224 10F 0 -0.03398 0.10017 -0.14730 -0.00867 -0.07602
225 10F+1 0.08687 -0.10995 -0.07219 -0.20933 -0.05916
226 10F-1 -0.01754 0.17268 0.04319 0.07857 0.01624
227 10F+2 -0.15325 -0.37031 -0.08898 -0.12079 -0.03449
228 10F-2 0.10065 0.04550 -0.02037 0.25489 -0.20399
229 10F+3 -0.22269 -0.26539 -0.10554 -0.17052 0.33166
230 10F-3 0.02134 -0.26740 -0.26521 0.17314 -0.17103
131 132 133 134 135
V V V V V
Eigenvalues -- 6.41291 6.41587 6.44041 6.47941 6.48485
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2 2S 0.00000 -0.17717 0.03431 0.00000 0.04481
3 3S 0.00000 -2.65229 -0.52926 0.00000 0.50314
4 4S 0.00000 3.58035 3.20759 0.00000 -0.47576
5 5S 0.00000 -0.00053 1.14502 0.00000 0.16612
6 6PX 0.00000 -0.13022 -0.19198 0.00000 0.02457
7 6PY 0.00000 0.00242 -0.03678 0.00000 -0.03043
8 6PZ 0.44688 0.00000 0.00000 -0.11323 0.00000
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10 7PY 0.00000 -0.46983 0.46512 0.00000 0.23865
11 7PZ -1.53001 0.00000 0.00000 1.21300 0.00000
12 8PX 0.00000 -1.40635 -1.20717 0.00000 1.40339
13 8PY 0.00000 1.57133 -1.30428 0.00000 -0.09519
14 8PZ 4.04966 0.00000 0.00000 0.27004 0.00000
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16 9PY 0.00000 0.11317 -0.31992 0.00000 -0.08293
17 9PZ 0.56592 0.00000 0.00000 -0.24207 0.00000
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22 10D-2 0.00000 -0.04383 -0.02914 0.00000 -0.37685
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24 11D+1 -0.64832 0.00000 0.00000 1.35696 0.00000
25 11D-1 0.02221 0.00000 0.00000 1.38152 0.00000
26 11D+2 0.00000 -0.15426 -0.53398 0.00000 -0.64893
27 11D-2 0.00000 0.27363 0.22606 0.00000 1.34324
28 12D 0 0.00000 -0.05126 -0.68829 0.00000 -0.08012
29 12D+1 0.90478 0.00000 0.00000 -0.06940 0.00000
30 12D-1 0.75604 0.00000 0.00000 -0.06033 0.00000
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32 12D-2 0.00000 -0.05167 -0.24932 0.00000 -0.13570
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35 13F-1 0.00000 -0.00957 0.16237 0.00000 0.30489
36 13F+2 0.10633 0.00000 0.00000 0.08589 0.00000
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39 13F-3 0.00000 -0.27559 -0.19157 0.00000 -0.11660
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42 14F-1 0.00000 0.85807 0.35712 0.00000 0.49783
43 14F+2 -0.26949 0.00000 0.00000 -0.62915 0.00000
44 14F-2 -0.03213 0.00000 0.00000 0.34292 0.00000
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46 14F-3 0.00000 0.37349 0.68164 0.00000 -0.75358
47 15G 0 0.00000 0.05949 0.07690 0.00000 -0.12666
48 15G+1 0.55192 0.00000 0.00000 0.12017 0.00000
49 15G-1 0.47896 0.00000 0.00000 0.28800 0.00000
50 15G+2 0.00000 -0.39696 -0.02206 0.00000 -0.04081
51 15G-2 0.00000 0.83905 -0.04600 0.00000 -0.01394
52 15G+3 0.07040 0.00000 0.00000 0.11998 0.00000
53 15G-3 -0.26611 0.00000 0.00000 -0.13958 0.00000
54 15G+4 0.00000 0.25441 0.21167 0.00000 -0.05623
55 15G-4 0.00000 -0.16269 0.08585 0.00000 0.43528
56 2 O 1S 0.00000 0.00336 -0.00452 0.00000 -0.00564
57 2S 0.00000 -0.02521 0.03786 0.00000 0.02815
58 3S 0.00000 -0.19744 0.40944 0.00000 0.16685
59 4S 0.00000 0.44027 -1.23816 0.00000 -0.08332
60 5S 0.00000 0.75162 -0.44862 0.00000 0.21921
61 6PX 0.00000 -0.00395 -0.04256 0.00000 -0.00266
62 6PY 0.00000 0.00856 -0.01741 0.00000 0.01800
63 6PZ 0.00878 0.00000 0.00000 -0.01992 0.00000
64 7PX 0.00000 0.01842 -0.09669 0.00000 0.10994
65 7PY 0.00000 -0.03572 0.07114 0.00000 0.01087
66 7PZ 0.01772 0.00000 0.00000 -0.02547 0.00000
67 8PX 0.00000 0.23100 0.52042 0.00000 -0.50549
68 8PY 0.00000 -0.33885 -0.94075 0.00000 0.22458
69 8PZ -0.08765 0.00000 0.00000 -0.03948 0.00000
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230 10F-3 0.03840 0.00007 -0.22155 -0.03824 0.18664
136 137 138 139 140
V V V V V
Eigenvalues -- 6.48561 6.51128 6.54951 6.67254 6.67771
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141 142 143 144 145
V V V V V
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229 10F+3 0.03173 -0.13285 -0.01742 0.15367 -0.15867
230 10F-3 -0.09861 0.27114 -0.04258 -0.05102 0.23037
146 147 148 149 150
V V V V V
Eigenvalues -- 7.13135 7.17415 7.21094 7.25486 7.34419
1 1 C 1S 0.00000 -0.02279 -0.05003 0.02356 0.00000
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4 4S 0.00000 -0.36086 1.06410 2.50270 0.00000
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6 6PX 0.00000 0.25850 -0.23353 -0.29234 0.00000
7 6PY 0.00000 0.36456 0.51347 -0.16832 0.00000
8 6PZ 0.03010 0.00000 0.00000 0.00000 -0.03483
9 7PX 0.00000 -0.65700 0.53208 0.50329 0.00000
10 7PY 0.00000 -0.81927 -0.97706 0.35671 0.00000
11 7PZ -0.21832 0.00000 0.00000 0.00000 0.06336
12 8PX 0.00000 -0.18435 0.11636 1.83723 0.00000
13 8PY 0.00000 1.10117 1.21788 -0.42776 0.00000
14 8PZ 1.54687 0.00000 0.00000 0.00000 0.12678
15 9PX 0.00000 -0.35389 0.09845 0.08537 0.00000
16 9PY 0.00000 0.18677 0.06730 0.06652 0.00000
17 9PZ -0.01641 0.00000 0.00000 0.00000 -0.00025
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20 10D-1 0.99369 0.00000 0.00000 0.00000 0.10566
21 10D+2 0.00000 -0.00707 -0.82484 0.35597 0.00000
22 10D-2 0.00000 0.98476 -0.43650 0.30964 0.00000
23 11D 0 0.00000 1.36200 0.21084 0.05649 0.00000
24 11D+1 1.90973 0.00000 0.00000 0.00000 0.09108
25 11D-1 -1.77236 0.00000 0.00000 0.00000 -0.11509
26 11D+2 0.00000 -0.26099 1.30811 -0.80251 0.00000
27 11D-2 0.00000 -1.86943 0.87024 -0.84310 0.00000
28 12D 0 0.00000 0.72299 0.24313 0.06299 0.00000
29 12D+1 0.57930 0.00000 0.00000 0.00000 -0.16247
30 12D-1 -0.39889 0.00000 0.00000 0.00000 -0.20611
31 12D+2 0.00000 0.36191 0.96811 -0.29993 0.00000
32 12D-2 0.00000 -0.65796 0.31159 -0.33204 0.00000
33 13F 0 0.19395 0.00000 0.00000 0.00000 0.05696
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35 13F-1 0.00000 0.17499 0.31618 0.01390 0.00000
36 13F+2 0.20883 0.00000 0.00000 0.00000 -0.01681
37 13F-2 0.19876 0.00000 0.00000 0.00000 0.00471
38 13F+3 0.00000 0.29393 -0.21668 0.01622 0.00000
39 13F-3 0.00000 0.23580 0.35291 -0.15672 0.00000
40 14F 0 -0.21872 0.00000 0.00000 0.00000 -0.52617
41 14F+1 0.00000 0.07219 0.48961 -0.05182 0.00000
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43 14F+2 -0.43414 0.00000 0.00000 0.00000 0.10235
44 14F-2 0.05329 0.00000 0.00000 0.00000 -0.10531
45 14F+3 0.00000 -0.42173 -0.03954 -0.46131 0.00000
46 14F-3 0.00000 -0.49459 -0.64788 0.58065 0.00000
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49 15G-1 0.22838 0.00000 0.00000 0.00000 -0.53056
50 15G+2 0.00000 -0.12850 0.09102 0.21331 0.00000
51 15G-2 0.00000 0.03063 0.09578 0.19943 0.00000
52 15G+3 0.32677 0.00000 0.00000 0.00000 -0.20277
53 15G-3 0.19885 0.00000 0.00000 0.00000 0.72682
54 15G+4 0.00000 -0.08453 0.13671 0.01647 0.00000
55 15G-4 0.00000 0.07750 0.12196 0.25244 0.00000
56 2 O 1S 0.00000 -0.00030 0.00249 0.02465 0.00000
57 2S 0.00000 -0.02591 -0.03949 -0.10529 0.00000
58 3S 0.00000 -0.37228 -0.43688 -0.73568 0.00000
59 4S 0.00000 1.34433 1.26532 0.72850 0.00000
60 5S 0.00000 2.16322 -0.08029 1.16978 0.00000
61 6PX 0.00000 0.03405 -0.05926 -0.01204 0.00000
62 6PY 0.00000 0.04622 0.06646 -0.00174 0.00000
63 6PZ 0.10242 0.00000 0.00000 0.00000 -0.04050
64 7PX 0.00000 -0.00285 -0.17290 -0.18601 0.00000
65 7PY 0.00000 0.10864 0.12296 0.14891 0.00000
66 7PZ 0.17126 0.00000 0.00000 0.00000 0.04101
67 8PX 0.00000 0.16973 0.33584 0.90527 0.00000
68 8PY 0.00000 0.22931 1.08817 -1.33826 0.00000
69 8PZ -0.67336 0.00000 0.00000 0.00000 -0.36088
70 9PX 0.00000 0.41301 0.03599 0.50365 0.00000
71 9PY 0.00000 -0.02620 0.08368 -0.48630 0.00000
72 9PZ -0.20694 0.00000 0.00000 0.00000 -0.13045
73 10D 0 0.00000 0.01815 0.02040 -0.01720 0.00000
74 10D+1 -0.00666 0.00000 0.00000 0.00000 0.00360
75 10D-1 -0.02309 0.00000 0.00000 0.00000 -0.01391
76 10D+2 0.00000 0.03565 0.05983 -0.00167 0.00000
77 10D-2 0.00000 -0.00734 -0.02761 -0.04198 0.00000
78 11D 0 0.00000 -0.06171 0.00292 0.17473 0.00000
79 11D+1 0.15452 0.00000 0.00000 0.00000 -0.25016
80 11D-1 -0.14141 0.00000 0.00000 0.00000 -0.00521
81 11D+2 0.00000 -0.06074 -0.12413 0.20828 0.00000
82 11D-2 0.00000 -0.03539 0.06497 -0.12843 0.00000
83 12D 0 0.00000 -0.17456 0.09042 -0.29067 0.00000
84 12D+1 0.05083 0.00000 0.00000 0.00000 -0.03043
85 12D-1 -0.85468 0.00000 0.00000 0.00000 -0.30739
86 12D+2 0.00000 0.44239 0.54486 0.79618 0.00000
87 12D-2 0.00000 -0.75594 0.56524 -1.33828 0.00000
88 13F 0 -0.01021 0.00000 0.00000 0.00000 -0.02518
89 13F+1 0.00000 0.00572 -0.01828 -0.03199 0.00000
90 13F-1 0.00000 -0.01630 -0.01514 0.00448 0.00000
91 13F+2 -0.02253 0.00000 0.00000 0.00000 0.03237
92 13F-2 -0.00641 0.00000 0.00000 0.00000 -0.00377
93 13F+3 0.00000 -0.00938 0.00806 -0.00945 0.00000
94 13F-3 0.00000 -0.00951 0.00523 0.00541 0.00000
95 14F 0 0.26165 0.00000 0.00000 0.00000 0.07299
96 14F+1 0.00000 -0.01710 0.09028 0.28803 0.00000
97 14F-1 0.00000 0.12378 0.07031 -0.13623 0.00000
98 14F+2 0.49425 0.00000 0.00000 0.00000 -0.04346
99 14F-2 -0.06530 0.00000 0.00000 0.00000 -0.23523
100 14F+3 0.00000 0.41848 0.24973 0.73861 0.00000
101 14F-3 0.00000 0.16589 0.34491 -0.40612 0.00000
102 15G 0 0.00000 0.02796 0.10864 0.02675 0.00000
103 15G+1 -0.01406 0.00000 0.00000 0.00000 -0.01085
104 15G-1 -0.00844 0.00000 0.00000 0.00000 0.01123
105 15G+2 0.00000 0.07008 0.06503 -0.10276 0.00000
106 15G-2 0.00000 0.01507 -0.01542 0.00212 0.00000
107 15G+3 0.02377 0.00000 0.00000 0.00000 -0.00407
108 15G-3 -0.01767 0.00000 0.00000 0.00000 -0.00533
109 15G+4 0.00000 0.10036 0.13912 -0.05393 0.00000
110 15G-4 0.00000 -0.00248 -0.00657 -0.03132 0.00000
111 3 H 1S 0.00000 -0.03907 0.13894 0.08741 0.00000
112 2S 0.00000 -0.05848 -0.33191 -0.19884 0.00000
113 3S 0.00000 -0.43202 -0.54805 1.08850 0.00000
114 4S 0.00000 -0.11180 -0.02882 -0.06921 0.00000
115 5PX 0.00000 -0.03238 -0.00449 -0.19630 0.00000
116 5PY 0.00000 -0.16576 0.12209 -0.20358 0.00000
117 5PZ 0.26254 0.00000 0.00000 0.00000 0.20489
118 6PX 0.00000 -0.15419 0.07194 0.31631 0.00000
119 6PY 0.00000 0.00078 0.33433 -0.12111 0.00000
120 6PZ 0.28197 0.00000 0.00000 0.00000 -0.54498
121 7PX 0.00000 -0.24293 -0.03369 0.29033 0.00000
122 7PY 0.00000 -0.39192 0.55146 -0.57082 0.00000
123 7PZ 0.62477 0.00000 0.00000 0.00000 -0.17041
124 8D 0 0.00000 -0.07051 0.06422 0.01121 0.00000
125 8D+1 -0.00786 0.00000 0.00000 0.00000 0.02409
126 8D-1 0.02810 0.00000 0.00000 0.00000 -0.04190
127 8D+2 0.00000 -0.04518 -0.11472 0.01823 0.00000
128 8D-2 0.00000 0.06548 -0.02484 -0.00901 0.00000
129 9D 0 0.00000 0.03241 0.06690 -0.17795 0.00000
130 9D+1 0.65708 0.00000 0.00000 0.00000 -0.38926
131 9D-1 -0.23098 0.00000 0.00000 0.00000 -0.09549
132 9D+2 0.00000 -0.31818 0.35702 -0.07984 0.00000
133 9D-2 0.00000 -0.29714 0.40141 -0.38402 0.00000
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135 10F+1 0.00000 0.09035 0.16029 -0.05054 0.00000
136 10F-1 0.00000 0.03024 0.14768 0.17499 0.00000
137 10F+2 0.23910 0.00000 0.00000 0.00000 -0.45192
138 10F-2 -0.10763 0.00000 0.00000 0.00000 -0.42156
139 10F+3 0.00000 -0.13129 0.02630 -0.13263 0.00000
140 10F-3 0.00000 -0.02023 0.12637 -0.14996 0.00000
141 4 H 1S 0.00000 0.06990 -0.01790 0.04823 0.00000
142 2S 0.00000 -0.43497 -0.11976 -1.24166 0.00000
143 3S 0.00000 -1.67915 0.47981 -2.17516 0.00000
144 4S 0.00000 0.02667 0.06634 -0.01595 0.00000
145 5PX 0.00000 0.01948 -0.14265 -0.32537 0.00000
146 5PY 0.00000 0.05511 0.19188 0.16585 0.00000
147 5PZ -0.07578 0.00000 0.00000 0.00000 0.29325
148 6PX 0.00000 0.19723 -0.02638 1.00745 0.00000
149 6PY 0.00000 -0.24181 -0.64192 -0.31215 0.00000
150 6PZ -0.09435 0.00000 0.00000 0.00000 -0.23155
151 7PX 0.00000 0.68619 -0.51090 0.60782 0.00000
152 7PY 0.00000 -0.18369 -0.08187 -0.05124 0.00000
153 7PZ -0.11750 0.00000 0.00000 0.00000 0.20318
154 8D 0 0.00000 0.10488 -0.09924 0.08429 0.00000
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156 8D-1 0.01305 0.00000 0.00000 0.00000 0.08543
157 8D+2 0.00000 0.05082 -0.11373 -0.00365 0.00000
158 8D-2 0.00000 -0.05402 -0.08450 0.00603 0.00000
159 9D 0 0.00000 0.02346 -0.15221 -0.28086 0.00000
160 9D+1 0.18846 0.00000 0.00000 0.00000 -0.08605
161 9D-1 -0.05046 0.00000 0.00000 0.00000 0.17113
162 9D+2 0.00000 -0.01945 0.39670 -0.18314 0.00000
163 9D-2 0.00000 0.17460 0.34642 0.04385 0.00000
164 10F 0 0.07107 0.00000 0.00000 0.00000 -0.18980
165 10F+1 0.00000 -0.00866 0.31120 0.78417 0.00000
166 10F-1 0.00000 -0.00747 -0.22831 -0.12822 0.00000
167 10F+2 -0.11584 0.00000 0.00000 0.00000 -0.03083
168 10F-2 0.12178 0.00000 0.00000 0.00000 -0.41545
169 10F+3 0.00000 -0.05485 -0.16939 0.16030 0.00000
170 10F-3 0.00000 0.08841 -0.10993 -0.09683 0.00000
171 5 H 1S 0.00858 0.11923 0.03462 -0.06872 -0.00254
172 2S -0.12962 -0.15834 -0.15740 -0.04816 0.09291
173 3S -1.17524 0.09478 -1.02552 -1.16661 0.00183
174 4S 0.07507 0.08620 -0.07841 -0.02161 -0.01476
175 5PX -0.19008 0.12002 -0.08060 0.01294 0.15404
176 5PY 0.07672 0.12642 0.04589 -0.06970 0.04551
177 5PZ -0.07096 -0.07413 -0.03495 -0.15519 -0.10009
178 6PX 0.00880 0.20012 -0.05613 -0.00709 -0.42954
179 6PY 0.31499 0.06147 0.23819 0.14091 -0.10566
180 6PZ 0.21056 -0.26613 0.28033 0.33783 0.28938
181 7PX -0.12397 0.48464 -0.11634 0.18652 -0.07565
182 7PY 0.55712 0.30375 0.39601 0.23233 0.05380
183 7PZ 0.37078 -0.42823 0.40805 0.30915 0.11808
184 8D 0 -0.00713 -0.05659 -0.02096 0.07298 0.02376
185 8D+1 -0.05020 -0.04881 -0.06827 -0.01247 0.00382
186 8D-1 0.07384 0.01155 -0.01129 0.05095 0.01387
187 8D+2 0.04785 0.02871 -0.04234 0.01381 0.03154
188 8D-2 0.03231 0.03494 -0.03627 -0.00670 -0.02049
189 9D 0 0.00256 0.60165 -0.18378 -0.06104 -0.32839
190 9D+1 0.21458 -0.18924 0.06236 -0.03267 0.15931
191 9D-1 -0.42325 -0.01310 -0.24448 -0.06253 0.01756
192 9D+2 0.39229 -0.02321 0.25823 0.06021 0.15453
193 9D-2 -0.06299 -0.25970 -0.01419 -0.04164 0.00270
194 10F 0 -0.01402 -0.13435 0.03776 -0.08681 0.32491
195 10F+1 -0.06630 0.08254 0.14137 -0.03125 -0.07188
196 10F-1 0.01231 -0.04588 0.09730 -0.15401 -0.21024
197 10F+2 -0.11213 -0.03009 -0.02858 -0.03512 -0.03206
198 10F-2 -0.00220 0.02831 0.01619 -0.02121 0.14740
199 10F+3 -0.09028 0.02465 -0.11288 0.00307 -0.30528
200 10F-3 -0.16846 0.02282 0.06384 -0.09176 0.07009
201 6 H 1S -0.00858 0.11923 0.03462 -0.06872 0.00254
202 2S 0.12962 -0.15834 -0.15740 -0.04816 -0.09291
203 3S 1.17524 0.09478 -1.02552 -1.16661 -0.00183
204 4S -0.07507 0.08620 -0.07841 -0.02161 0.01476
205 5PX 0.19008 0.12002 -0.08060 0.01294 -0.15404
206 5PY -0.07672 0.12642 0.04589 -0.06970 -0.04551
207 5PZ -0.07096 0.07413 0.03495 0.15519 -0.10009
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209 6PY -0.31499 0.06147 0.23819 0.14091 0.10566
210 6PZ 0.21056 0.26613 -0.28033 -0.33783 0.28938
211 7PX 0.12397 0.48464 -0.11634 0.18652 0.07565
212 7PY -0.55712 0.30375 0.39601 0.23233 -0.05380
213 7PZ 0.37078 0.42823 -0.40805 -0.30915 0.11808
214 8D 0 0.00713 -0.05659 -0.02096 0.07298 -0.02376
215 8D+1 -0.05020 0.04881 0.06827 0.01247 0.00382
216 8D-1 0.07384 -0.01155 0.01129 -0.05095 0.01387
217 8D+2 -0.04785 0.02871 -0.04234 0.01381 -0.03154
218 8D-2 -0.03231 0.03494 -0.03627 -0.00670 0.02049
219 9D 0 -0.00256 0.60165 -0.18378 -0.06104 0.32839
220 9D+1 0.21458 0.18924 -0.06236 0.03267 0.15931
221 9D-1 -0.42325 0.01310 0.24448 0.06253 0.01756
222 9D+2 -0.39229 -0.02321 0.25823 0.06021 -0.15453
223 9D-2 0.06299 -0.25970 -0.01419 -0.04164 -0.00270
224 10F 0 -0.01402 0.13435 -0.03776 0.08681 0.32491
225 10F+1 0.06630 0.08254 0.14137 -0.03125 0.07188
226 10F-1 -0.01231 -0.04588 0.09730 -0.15401 0.21024
227 10F+2 -0.11213 0.03009 0.02858 0.03512 -0.03206
228 10F-2 -0.00220 -0.02831 -0.01619 0.02121 0.14740
229 10F+3 0.09028 0.02465 -0.11288 0.00307 0.30528
230 10F-3 0.16846 0.02282 0.06384 -0.09176 -0.07009
151 152 153 154 155
V V V V V
Eigenvalues -- 7.44453 7.54378 7.57717 7.63030 7.67349
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3 3S 0.00000 0.39807 -1.36024 0.00000 -1.11965
4 4S 0.00000 -1.28775 3.15143 0.00000 1.68359
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25 11D-1 0.08582 0.00000 0.00000 0.82380 0.00000
26 11D+2 0.00000 0.30737 -0.47820 0.00000 0.12783
27 11D-2 0.00000 0.11983 0.03541 0.00000 -0.60050
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29 12D+1 0.06870 0.00000 0.00000 0.51991 0.00000
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43 14F+2 0.05432 0.00000 0.00000 -0.05641 0.00000
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46 14F-3 0.00000 -0.31262 0.24694 0.00000 0.20850
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51 15G-2 0.00000 0.08923 0.05938 0.00000 -0.02064
52 15G+3 -0.16974 0.00000 0.00000 -0.43910 0.00000
53 15G-3 0.06145 0.00000 0.00000 0.10889 0.00000
54 15G+4 0.00000 0.14555 -0.01108 0.00000 -0.09446
55 15G-4 0.00000 0.24265 -0.16406 0.00000 -0.44357
56 2 O 1S 0.00000 -0.00636 0.01693 0.00000 -0.02410
57 2S 0.00000 0.02487 -0.07762 0.00000 0.09090
58 3S 0.00000 0.00075 -0.35150 0.00000 0.55432
59 4S 0.00000 0.76811 -0.60795 0.00000 0.11545
60 5S 0.00000 1.92783 -0.35070 0.00000 1.00819
61 6PX 0.00000 0.06540 -0.08294 0.00000 0.11478
62 6PY 0.00000 0.04991 0.09729 0.00000 0.07967
63 6PZ 0.12299 0.00000 0.00000 -0.01120 0.00000
64 7PX 0.00000 0.22546 -0.50882 0.00000 0.19331
65 7PY 0.00000 -0.23954 0.27237 0.00000 -0.03918
66 7PZ -0.09623 0.00000 0.00000 -0.02271 0.00000
67 8PX 0.00000 0.23308 1.05271 0.00000 0.13321
68 8PY 0.00000 1.71894 -0.65169 0.00000 0.13395
69 8PZ 1.22580 0.00000 0.00000 0.10877 0.00000
70 9PX 0.00000 0.07090 -0.20071 0.00000 0.25171
71 9PY 0.00000 0.59470 0.11656 0.00000 -0.04817
72 9PZ 0.31991 0.00000 0.00000 0.06801 0.00000
73 10D 0 0.00000 0.01026 -0.01257 0.00000 0.02225
74 10D+1 -0.03569 0.00000 0.00000 -0.00493 0.00000
75 10D-1 0.01237 0.00000 0.00000 0.01165 0.00000
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216 8D-1 -0.01388 0.01087 0.01565 -0.10230 -0.11168
217 8D+2 0.03981 -0.04580 0.00481 0.02965 0.00766
218 8D-2 0.00673 -0.02577 0.05783 0.07704 -0.06164
219 9D 0 0.00610 0.14966 0.02341 0.22506 0.04064
220 9D+1 0.03983 0.06572 -0.05251 0.09885 -0.05369
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223 9D-2 -0.01370 0.03555 0.07640 -0.00553 0.07252
224 10F 0 0.05433 0.24286 -0.14190 0.23092 0.08758
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228 10F-2 0.05806 0.08399 0.12537 0.01390 0.00639
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230 10F-3 0.03801 -0.07436 -0.04188 -0.26999 -0.22967
156 157 158 159 160
V V V V V
Eigenvalues -- 7.71435 7.74831 7.81436 7.87869 7.95343
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32 12D-2 0.67951 0.00000 -0.34269 0.00000 -0.00156
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141 4 H 1S 0.01515 0.00000 0.02708 0.00000 0.01255
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218 8D-2 0.05589 0.06573 -0.13763 -0.11711 0.00629
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222 9D+2 -0.05510 0.27149 -0.11012 0.09379 0.29642
223 9D-2 0.19614 -0.02051 0.23504 0.06212 -0.01541
224 10F 0 0.15409 0.03689 0.28281 -0.14692 0.04345
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228 10F-2 0.34315 0.02890 0.13841 -0.00561 0.06786
229 10F+3 0.04124 -0.27867 0.24081 -0.05274 -0.07502
230 10F-3 -0.25474 -0.30819 -0.08014 -0.09046 -0.16453
161 162 163 164 165
V V V V V
Eigenvalues -- 7.95830 7.95993 8.05358 8.12851 8.18422
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11 7PZ 0.00000 -0.19169 -0.31823 0.00000 -0.79728
12 8PX 0.15561 0.00000 0.00000 1.12210 0.00000
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54 15G+4 -0.10025 0.00000 0.00000 -0.13503 0.00000
55 15G-4 0.20950 0.00000 0.00000 0.29329 0.00000
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67 8PX -0.29575 0.00000 0.00000 -0.09816 0.00000
68 8PY 0.23008 0.00000 0.00000 0.59391 0.00000
69 8PZ 0.00000 0.59324 0.50184 0.00000 0.44219
70 9PX 0.18214 0.00000 0.00000 0.02895 0.00000
71 9PY 0.38139 0.00000 0.00000 -0.06080 0.00000
72 9PZ 0.00000 0.04041 0.28649 0.00000 0.03914
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101 14F-3 -0.16759 0.00000 0.00000 0.06542 0.00000
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105 15G+2 0.02055 0.00000 0.00000 -0.04159 0.00000
106 15G-2 0.03526 0.00000 0.00000 -0.10377 0.00000
107 15G+3 0.00000 -0.01751 0.02513 0.00000 0.00577
108 15G-3 0.00000 -0.07422 -0.12846 0.00000 -0.10435
109 15G+4 -0.09424 0.00000 0.00000 0.05784 0.00000
110 15G-4 0.02804 0.00000 0.00000 -0.02846 0.00000
111 3 H 1S -0.09910 0.00000 0.00000 -0.19250 0.00000
112 2S -0.03058 0.00000 0.00000 0.18942 0.00000
113 3S 0.10231 0.00000 0.00000 2.06220 0.00000
114 4S 0.10312 0.00000 0.00000 0.01664 0.00000
115 5PX 0.21068 0.00000 0.00000 0.31956 0.00000
116 5PY -0.06131 0.00000 0.00000 0.52198 0.00000
117 5PZ 0.00000 -0.28048 0.55081 0.00000 -0.13841
118 6PX -0.16672 0.00000 0.00000 -0.10904 0.00000
119 6PY 0.09667 0.00000 0.00000 -0.77591 0.00000
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127 8D+2 -0.15049 0.00000 0.00000 -0.23347 0.00000
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132 9D+2 0.29171 0.00000 0.00000 0.49423 0.00000
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136 10F-1 0.01388 0.00000 0.00000 -0.06943 0.00000
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157 8D+2 0.00652 0.00000 0.00000 -0.18538 0.00000
158 8D-2 0.22118 0.00000 0.00000 -0.09829 0.00000
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168 10F-2 0.00000 -0.02909 0.05217 0.00000 0.01189
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170 10F-3 0.31140 0.00000 0.00000 -0.44569 0.00000
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172 2S 0.13722 -0.05653 -0.04262 -0.09462 0.10715
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179 6PY -0.37523 0.37928 0.42310 0.39512 -0.13352
180 6PZ 0.17789 -0.09030 -0.27023 -0.02013 0.12156
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223 9D-2 -0.40772 -0.23278 -0.07351 -0.23878 -0.16637
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230 10F-3 0.14479 0.10993 -0.05862 0.11617 0.19992
166 167 168 169 170
V V V V V
Eigenvalues -- 8.19033 8.23401 8.24468 8.28374 8.38635
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4 4S 5.78869 0.00000 5.04693 -1.61406 9.84549
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57 2S 0.00702 0.00000 0.00615 0.00315 0.25641
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110 15G-4 0.12074 0.00000 -0.02608 -0.00455 -0.10210
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112 2S -0.37124 0.00000 -0.48344 0.17725 -0.80625
113 3S -0.58749 0.00000 -1.20422 2.13706 -1.49276
114 4S -0.11608 0.00000 -0.20156 0.54142 -0.11725
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119 6PY -0.24663 0.00000 -0.01636 0.29709 0.07396
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174 4S 0.04183 -0.05384 -0.41056 0.05868 -0.24159
175 5PX 0.00861 0.18229 0.14429 -0.00792 -0.07981
176 5PY 0.15643 0.16517 0.13637 0.12553 0.12694
177 5PZ 0.01835 -0.07313 0.22392 0.02251 0.04147
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179 6PY -0.13111 -0.27254 -0.01438 -0.21104 -0.06149
180 6PZ -0.00856 0.17196 0.30966 -0.05477 0.22753
181 7PX 0.09401 0.37207 0.58740 -0.31518 0.19101
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219 9D 0 0.13083 -0.03726 -0.62754 -0.18946 -0.00728
220 9D+1 -0.05662 -0.42433 0.65803 -0.22774 0.07153
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230 10F-3 0.05564 -0.13122 -0.06028 -0.14469 -0.02922
171 172 173 174 175
V V V V V
Eigenvalues -- 8.41069 8.46326 8.55047 8.59316 8.65320
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2 2S 0.02149 0.00000 -0.02943 0.00000 -0.01565
3 3S 0.66250 0.00000 -0.53143 0.00000 -0.96361
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72 9PZ 0.00000 -0.02087 0.00000 0.19188 0.00000
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230 10F-3 0.05808 -0.12915 -0.05307 0.13918 -0.05780
176 177 178 179 180
V V V V V
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223 9D-2 0.30126 -0.13998 -0.48948 -0.33243 -0.19535
224 10F 0 -0.02490 -0.08680 -0.08294 0.03677 0.01942
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226 10F-1 0.09057 0.06495 -0.08354 -0.13967 0.06995
227 10F+2 -0.00313 0.09215 -0.02969 -0.02211 0.08966
228 10F-2 0.18617 -0.01622 -0.04991 -0.05401 -0.06068
229 10F+3 0.10622 -0.07542 -0.08491 0.02515 -0.02740
230 10F-3 -0.11414 -0.06933 0.09320 0.10919 -0.01547
181 182 183 184 185
V V V V V
Eigenvalues -- 8.88474 8.94119 8.97561 8.99659 9.15716
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6 6PX 0.00000 -0.38407 0.00000 -0.09393 0.00000
7 6PY 0.00000 0.11185 0.00000 -0.08260 0.00000
8 6PZ -0.38748 0.00000 -0.21580 0.00000 0.01871
9 7PX 0.00000 1.03120 0.00000 0.16795 0.00000
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11 7PZ 0.99304 0.00000 0.37510 0.00000 -0.27014
12 8PX 0.00000 5.41773 0.00000 0.34692 0.00000
13 8PY 0.00000 -0.72314 0.00000 0.41959 0.00000
14 8PZ 4.26149 0.00000 4.79307 0.00000 -0.14456
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21 10D+2 0.00000 0.36545 0.00000 0.01715 0.00000
22 10D-2 0.00000 -0.40493 0.00000 -0.13249 0.00000
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24 11D+1 1.60913 0.00000 1.71999 0.00000 0.13360
25 11D-1 1.29617 0.00000 1.04066 0.00000 1.18698
26 11D+2 0.00000 -1.03927 0.00000 -0.36790 0.00000
27 11D-2 0.00000 1.12943 0.00000 0.52104 0.00000
28 12D 0 0.00000 1.74683 0.00000 0.10260 0.00000
29 12D+1 0.79447 0.00000 1.74364 0.00000 -0.93224
30 12D-1 1.12806 0.00000 0.73871 0.00000 1.01718
31 12D+2 0.00000 -0.96478 0.00000 -0.03683 0.00000
32 12D-2 0.00000 0.84440 0.00000 0.55873 0.00000
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44 14F-2 0.76458 0.00000 0.69586 0.00000 0.32845
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53 15G-3 -0.08671 0.00000 -0.04474 0.00000 0.13948
54 15G+4 0.00000 -0.01932 0.00000 -0.02259 0.00000
55 15G-4 0.00000 -0.08863 0.00000 0.08586 0.00000
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58 3S 0.00000 0.17205 0.00000 -0.61761 0.00000
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61 6PX 0.00000 -0.04317 0.00000 0.16707 0.00000
62 6PY 0.00000 0.01742 0.00000 -0.04989 0.00000
63 6PZ 0.11640 0.00000 -0.15039 0.00000 -0.05806
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65 7PY 0.00000 0.12577 0.00000 0.30764 0.00000
66 7PZ -0.23862 0.00000 0.23595 0.00000 0.04444
67 8PX 0.00000 -0.19914 0.00000 -0.74744 0.00000
68 8PY 0.00000 -1.08956 0.00000 0.09471 0.00000
69 8PZ 1.36346 0.00000 -1.48133 0.00000 -0.09099
70 9PX 0.00000 -0.46879 0.00000 -0.74799 0.00000
71 9PY 0.00000 -0.26728 0.00000 0.24463 0.00000
72 9PZ 0.05378 0.00000 0.02019 0.00000 0.23144
73 10D 0 0.00000 -0.00546 0.00000 -0.01239 0.00000
74 10D+1 0.01410 0.00000 -0.01743 0.00000 0.02197
75 10D-1 0.03054 0.00000 0.01357 0.00000 0.00057
76 10D+2 0.00000 0.03161 0.00000 0.03488 0.00000
77 10D-2 0.00000 0.02465 0.00000 -0.02221 0.00000
78 11D 0 0.00000 0.04880 0.00000 0.08607 0.00000
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80 11D-1 -0.09197 0.00000 0.23282 0.00000 -0.06585
81 11D+2 0.00000 -0.26116 0.00000 -0.10609 0.00000
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85 12D-1 0.05110 0.00000 0.13843 0.00000 0.00124
86 12D+2 0.00000 -0.09474 0.00000 0.01774 0.00000
87 12D-2 0.00000 -0.06954 0.00000 -0.29147 0.00000
88 13F 0 0.06051 0.00000 -0.03697 0.00000 0.03173
89 13F+1 0.00000 0.01746 0.00000 0.14167 0.00000
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91 13F+2 -0.02007 0.00000 0.08654 0.00000 -0.01366
92 13F-2 0.04869 0.00000 -0.05687 0.00000 -0.00727
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94 13F-3 0.00000 0.02197 0.00000 0.14402 0.00000
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99 14F-2 -0.28086 0.00000 0.36353 0.00000 0.08826
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101 14F-3 0.00000 -0.14936 0.00000 -0.37448 0.00000
102 15G 0 0.00000 -0.12716 0.00000 -0.05118 0.00000
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104 15G-1 0.07563 0.00000 0.05044 0.00000 0.15894
105 15G+2 0.00000 -0.03466 0.00000 0.21727 0.00000
106 15G-2 0.00000 0.06299 0.00000 -0.16946 0.00000
107 15G+3 -0.07204 0.00000 -0.02006 0.00000 0.22522
108 15G-3 0.08154 0.00000 0.06417 0.00000 -0.11763
109 15G+4 0.00000 0.01923 0.00000 -0.14732 0.00000
110 15G-4 0.00000 0.01603 0.00000 0.16567 0.00000
111 3 H 1S 0.00000 -0.55994 0.00000 -0.09870 0.00000
112 2S 0.00000 1.97641 0.00000 0.42773 0.00000
113 3S 0.00000 5.88667 0.00000 0.52767 0.00000
114 4S 0.00000 0.59199 0.00000 -0.00019 0.00000
115 5PX 0.00000 -0.08354 0.00000 -0.06839 0.00000
116 5PY 0.00000 -0.06143 0.00000 -0.12996 0.00000
117 5PZ -0.24445 0.00000 -0.19067 0.00000 -0.19814
118 6PX 0.00000 1.20966 0.00000 0.37804 0.00000
119 6PY 0.00000 -0.28659 0.00000 0.18044 0.00000
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122 7PY 0.00000 -0.67663 0.00000 0.38139 0.00000
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124 8D 0 0.00000 0.18182 0.00000 -0.06430 0.00000
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127 8D+2 0.00000 -0.44649 0.00000 -0.20822 0.00000
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130 9D+1 0.10516 0.00000 0.52467 0.00000 0.16173
131 9D-1 -0.07215 0.00000 -0.19087 0.00000 -0.22386
132 9D+2 0.00000 0.74477 0.00000 0.44904 0.00000
133 9D-2 0.00000 -0.34619 0.00000 0.27600 0.00000
134 10F 0 0.06376 0.00000 -0.05110 0.00000 -0.08997
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136 10F-1 0.00000 -0.04781 0.00000 -0.03584 0.00000
137 10F+2 -0.02043 0.00000 0.13814 0.00000 0.02829
138 10F-2 0.12090 0.00000 -0.11524 0.00000 -0.34298
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140 10F-3 0.00000 0.06321 0.00000 0.00060 0.00000
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143 3S 0.00000 1.28638 0.00000 4.13304 0.00000
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147 5PZ 0.69178 0.00000 -0.99649 0.00000 -0.03100
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156 8D-1 -0.25192 0.00000 0.18578 0.00000 -0.20567
157 8D+2 0.00000 0.05083 0.00000 -0.36517 0.00000
158 8D-2 0.00000 -0.11417 0.00000 0.37493 0.00000
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160 9D+1 0.69627 0.00000 -0.95397 0.00000 -0.01841
161 9D-1 -0.03806 0.00000 0.23763 0.00000 0.16000
162 9D+2 0.00000 -0.30019 0.00000 1.07970 0.00000
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165 10F+1 0.00000 0.02497 0.00000 0.48192 0.00000
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167 10F+2 -0.40014 0.00000 0.47601 0.00000 -0.06260
168 10F-2 0.17567 0.00000 -0.34048 0.00000 0.06696
169 10F+3 0.00000 0.27406 0.00000 -0.28036 0.00000
170 10F-3 0.00000 0.29082 0.00000 0.45228 0.00000
171 5 H 1S 0.43130 0.34765 0.45182 0.05763 0.08692
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174 4S -0.45083 -0.30514 -0.32108 -0.00783 0.07840
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177 5PZ -0.01272 0.14666 -0.08272 0.00880 -0.13920
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179 6PY 0.39048 0.65957 0.29286 -0.28608 -0.90351
180 6PZ 0.74100 0.33202 0.79988 0.05836 0.41536
181 7PX 0.81786 0.76861 0.58641 0.06637 0.45481
182 7PY 0.57907 0.77359 0.78404 -0.18750 -0.86544
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197 10F+2 -0.04915 -0.10600 0.00366 0.10521 0.30479
198 10F-2 -0.01153 0.03339 -0.03937 -0.09278 -0.21031
199 10F+3 -0.09921 -0.00075 -0.02626 0.08550 0.21339
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202 2S 1.55531 -1.33064 1.51638 -0.32229 0.36043
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204 4S 0.45083 -0.30514 0.32108 -0.00783 -0.07840
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214 8D 0 -0.34242 -0.12334 -0.09561 0.03992 -0.18332
215 8D+1 0.01151 -0.12078 0.26472 -0.16141 0.27598
216 8D-1 0.24286 -0.24629 0.23504 0.05037 -0.42268
217 8D+2 -0.17677 0.02340 0.02026 0.05919 -0.33016
218 8D-2 -0.19613 0.37424 0.05001 -0.11521 0.13371
219 9D 0 0.55508 0.20786 0.18929 -0.07019 0.43565
220 9D+1 -0.28581 0.32927 -0.42583 0.21215 -0.42968
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222 9D+2 0.06547 0.02238 -0.07502 -0.17721 0.70470
223 9D-2 0.32150 -0.38575 0.02698 0.14511 -0.41496
224 10F 0 0.11330 0.12855 -0.15912 -0.06769 0.12634
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228 10F-2 -0.01153 -0.03339 -0.03937 0.09278 -0.21031
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186 187 188 189 190
V V V V V
Eigenvalues -- 9.17056 9.22380 9.25590 9.30351 9.33570
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V V V V V
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196 197 198 199 200
V V V V V
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222 9D+2 0.37759 0.17420 -0.50363 -0.20236 0.06007
223 9D-2 -0.23852 0.33695 -0.11674 -0.10941 -0.12264
224 10F 0 -0.15728 -0.24986 -0.04425 0.35819 -0.00741
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227 10F+2 0.27189 0.11160 -0.35610 -0.10720 0.01970
228 10F-2 -0.06644 0.23763 -0.10085 -0.02982 0.01462
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230 10F-3 0.00001 -0.17500 0.07412 0.07787 -0.04712
201 202 203 204 205
V V V V V
Eigenvalues -- 10.45468 10.50230 10.51417 10.68422 10.76965
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4 4S 8.66491 4.90819 0.00000 -0.33611 0.00000
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7 6PY 0.37298 -0.35466 0.00000 0.23024 0.00000
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9 7PX 0.09891 0.90415 0.00000 0.93458 0.00000
10 7PY -0.21067 1.48091 0.00000 -1.07701 0.00000
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12 8PX -0.30859 1.04305 0.00000 0.65076 0.00000
13 8PY 0.22102 1.47459 0.00000 -0.13529 0.00000
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25 11D-1 0.00000 0.00000 -0.85430 0.00000 0.87395
26 11D+2 1.06150 -0.29964 0.00000 0.57204 0.00000
27 11D-2 0.48333 -0.85628 0.00000 -0.92129 0.00000
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30 12D-1 0.00000 0.00000 0.09952 0.00000 0.40139
31 12D+2 0.32493 -0.12820 0.00000 0.20350 0.00000
32 12D-2 0.39950 -0.15750 0.00000 0.37498 0.00000
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46 14F-3 0.02938 1.03196 0.00000 0.76308 0.00000
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53 15G-3 0.00000 0.00000 -0.07264 0.00000 -0.60278
54 15G+4 0.31054 -0.50251 0.00000 -0.30088 0.00000
55 15G-4 0.20208 -0.04641 0.00000 -0.10170 0.00000
56 2 O 1S 0.00149 -0.00387 0.00000 -0.00443 0.00000
57 2S -0.02694 0.04591 0.00000 0.03493 0.00000
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59 4S 1.58399 -2.04539 0.00000 -0.93224 0.00000
60 5S 0.43651 -1.49297 0.00000 -0.94592 0.00000
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62 6PY 0.01213 -0.00049 0.00000 0.12033 0.00000
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67 8PX 2.45162 -2.04028 0.00000 -0.75793 0.00000
68 8PY -1.48735 0.05584 0.00000 0.08767 0.00000
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70 9PX 0.60950 -0.34186 0.00000 -0.18109 0.00000
71 9PY -0.49170 -0.03992 0.00000 -0.20489 0.00000
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101 14F-3 -0.24570 0.26860 0.00000 0.35360 0.00000
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108 15G-3 0.00000 0.00000 0.37272 0.00000 0.19001
109 15G+4 -0.14166 -0.11088 0.00000 -0.01009 0.00000
110 15G-4 0.01178 0.24542 0.00000 0.17105 0.00000
111 3 H 1S 0.51636 0.30663 0.00000 -0.09083 0.00000
112 2S -0.75921 -0.72922 0.00000 -0.91104 0.00000
113 3S -2.99887 -1.10183 0.00000 1.74369 0.00000
114 4S -0.13896 -0.16877 0.00000 0.06460 0.00000
115 5PX 0.59924 0.45115 0.00000 -0.52087 0.00000
116 5PY -0.45425 0.47162 0.00000 0.42367 0.00000
117 5PZ 0.00000 0.00000 0.28505 0.00000 -0.30092
118 6PX -1.05342 -1.16039 0.00000 0.24540 0.00000
119 6PY 1.08876 -1.43801 0.00000 -1.17146 0.00000
120 6PZ 0.00000 0.00000 -0.82447 0.00000 1.31078
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133 9D-2 0.68440 -0.65063 0.00000 -0.79413 0.00000
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157 8D+2 -0.12512 0.12617 0.00000 0.20252 0.00000
158 8D-2 0.08279 -0.17881 0.00000 0.03744 0.00000
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162 9D+2 -0.26156 0.07850 0.00000 -0.08442 0.00000
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168 10F-2 0.00000 0.00000 0.25854 0.00000 0.12906
169 10F+3 0.08227 -0.07548 0.00000 -0.01321 0.00000
170 10F-3 0.14389 0.01986 0.00000 -0.04043 0.00000
171 5 H 1S 0.50126 0.25499 -0.02683 -0.12594 0.01046
172 2S -0.80625 0.22819 0.70060 -0.27992 -0.11830
173 3S -3.04023 -2.58462 -0.67634 0.65010 0.32382
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177 5PZ -0.51557 -0.71685 0.01290 0.30412 0.05408
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179 6PY 1.17185 0.06765 1.11326 0.61835 -0.84963
180 6PZ 0.85999 1.29219 -0.69370 -0.32485 -0.15833
181 7PX 0.40946 0.35772 0.42163 -0.35362 0.24905
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230 10F-3 0.05262 -0.09012 -0.07849 -0.05765 -0.12946
206 207 208 209 210
V V V V V
Eigenvalues -- 10.92186 11.00470 11.05859 11.27490 11.48047
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211 212 213 214 215
V V V V V
Eigenvalues -- 11.60952 11.67818 11.90502 11.99468 12.02746
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216 217 218 219 220
V V V V V
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163 9D-2 0.36736 0.00000 0.00000 0.20784 0.00000
164 10F 0 0.00000 0.11696 -0.10872 0.00000 0.02634
165 10F+1 -0.04001 0.00000 0.00000 -0.00791 0.00000
166 10F-1 0.07188 0.00000 0.00000 -0.01553 0.00000
167 10F+2 0.00000 -0.10240 0.09571 0.00000 -0.04228
168 10F-2 0.00000 0.16949 -0.00207 0.00000 -0.02690
169 10F+3 -0.19007 0.00000 0.00000 0.11287 0.00000
170 10F-3 -0.30305 0.00000 0.00000 0.00895 0.00000
171 5 H 1S 0.06676 0.08768 0.55751 0.52760 1.03696
172 2S -0.31312 -0.32990 -1.82633 -1.67728 -3.54373
173 3S -0.76643 -0.74050 -3.46809 -2.65320 -4.73547
174 4S -0.03183 -0.04671 -0.14124 -0.07710 -0.07243
175 5PX -0.03788 0.04910 -0.08958 -0.15829 -0.12006
176 5PY 0.04488 0.02840 -0.11303 -0.11546 -0.09387
177 5PZ -0.00995 -0.08365 -0.17751 -0.14384 -0.38000
178 6PX 0.25454 -0.08089 0.73193 0.86140 1.21984
179 6PY -0.10764 -0.06393 0.60829 0.68002 1.05557
180 6PZ 0.19526 0.43249 1.37430 1.16679 2.72463
181 7PX 0.16710 0.01845 0.45149 0.49889 0.80289
182 7PY -0.00489 0.16087 0.68723 0.52900 0.54379
183 7PZ 0.24950 0.29465 0.96893 0.71635 1.52734
184 8D 0 -0.02017 -0.05110 -0.20833 -0.15446 -0.32910
185 8D+1 -0.03581 -0.02015 -0.21039 -0.20746 -0.39843
186 8D-1 -0.01926 -0.03015 -0.18969 -0.19313 -0.33917
187 8D+2 -0.04695 -0.01861 -0.06303 -0.03750 -0.01967
188 8D-2 -0.02020 -0.01185 -0.10338 -0.10548 -0.18597
189 9D 0 -0.06079 -0.18792 -0.22417 -0.10159 -0.71579
190 9D+1 -0.12755 -0.03239 -0.32961 -0.39394 -0.62858
191 9D-1 0.08976 -0.03731 -0.28121 -0.33005 -0.54155
192 9D+2 -0.06617 0.07246 0.11716 -0.00784 -0.09387
193 9D-2 -0.02096 0.07663 -0.16739 -0.22187 -0.26344
194 10F 0 0.02032 0.03505 0.03296 -0.03684 0.11986
195 10F+1 0.02544 0.04058 0.13618 0.14198 0.30967
196 10F-1 -0.01137 0.04268 0.11679 0.12709 0.27419
197 10F+2 0.03503 -0.01212 -0.00635 0.01782 0.04474
198 10F-2 0.03667 -0.00236 0.12807 0.15629 0.22786
199 10F+3 0.02677 -0.01322 -0.06331 -0.01996 -0.03351
200 10F-3 0.02987 -0.01788 0.00890 0.04373 0.09537
201 6 H 1S 0.06676 -0.08768 -0.55751 0.52760 -1.03696
202 2S -0.31312 0.32990 1.82633 -1.67728 3.54373
203 3S -0.76643 0.74050 3.46809 -2.65320 4.73547
204 4S -0.03183 0.04671 0.14124 -0.07710 0.07243
205 5PX -0.03788 -0.04910 0.08958 -0.15829 0.12006
206 5PY 0.04488 -0.02840 0.11303 -0.11546 0.09387
207 5PZ 0.00995 -0.08365 -0.17751 0.14384 -0.38000
208 6PX 0.25454 0.08089 -0.73193 0.86140 -1.21984
209 6PY -0.10764 0.06393 -0.60829 0.68002 -1.05557
210 6PZ -0.19526 0.43249 1.37430 -1.16679 2.72463
211 7PX 0.16710 -0.01845 -0.45149 0.49889 -0.80289
212 7PY -0.00489 -0.16087 -0.68723 0.52900 -0.54379
213 7PZ -0.24950 0.29465 0.96893 -0.71635 1.52734
214 8D 0 -0.02017 0.05110 0.20833 -0.15446 0.32910
215 8D+1 0.03581 -0.02015 -0.21039 0.20746 -0.39843
216 8D-1 0.01926 -0.03015 -0.18969 0.19313 -0.33917
217 8D+2 -0.04695 0.01861 0.06303 -0.03750 0.01967
218 8D-2 -0.02020 0.01185 0.10338 -0.10548 0.18597
219 9D 0 -0.06079 0.18792 0.22417 -0.10159 0.71579
220 9D+1 0.12755 -0.03239 -0.32961 0.39394 -0.62858
221 9D-1 -0.08976 -0.03731 -0.28121 0.33005 -0.54155
222 9D+2 -0.06617 -0.07246 -0.11716 -0.00784 0.09387
223 9D-2 -0.02096 -0.07663 0.16739 -0.22187 0.26344
224 10F 0 -0.02032 0.03505 0.03296 0.03684 0.11986
225 10F+1 0.02544 -0.04058 -0.13618 0.14198 -0.30967
226 10F-1 -0.01137 -0.04268 -0.11679 0.12709 -0.27419
227 10F+2 -0.03503 -0.01212 -0.00635 -0.01782 0.04474
228 10F-2 -0.03667 -0.00236 0.12807 -0.15629 0.22786
229 10F+3 0.02677 0.01322 0.06331 -0.01996 0.03351
230 10F-3 0.02987 0.01788 -0.00890 0.04373 -0.09537
221 222 223 224 225
V V V V V
Eigenvalues -- 12.90190 12.97898 13.19084 13.50163 14.46479
1 1 C 1S -0.00457 0.00660 0.00000 -0.00943 0.00000
2 2S -0.01164 -0.01580 0.00000 -0.07746 0.00000
3 3S -0.16556 -0.82591 0.00000 -1.46599 0.00000
4 4S 0.24470 2.38260 0.00000 3.42682 0.00000
5 5S 0.45697 -0.01518 0.00000 1.31494 0.00000
6 6PX -0.80550 -0.01815 0.00000 -0.00013 0.00000
7 6PY 0.06932 -0.34476 0.00000 0.29795 0.00000
8 6PZ 0.00000 0.00000 0.13290 0.00000 -0.00509
9 7PX 3.26002 0.19345 0.00000 -0.05757 0.00000
10 7PY -0.26756 1.48329 0.00000 -0.49809 0.00000
11 7PZ 0.00000 0.00000 -0.59200 0.00000 0.05987
12 8PX 3.92114 -0.29579 0.00000 0.30971 0.00000
13 8PY -0.61855 0.92391 0.00000 -1.52193 0.00000
14 8PZ 0.00000 0.00000 -0.67848 0.00000 -0.04417
15 9PX 0.44086 -0.08370 0.00000 0.03077 0.00000
16 9PY -0.16459 0.16089 0.00000 -0.31670 0.00000
17 9PZ 0.00000 0.00000 -0.23890 0.00000 -0.05894
18 10D 0 0.04946 0.13094 0.00000 0.10163 0.00000
19 10D+1 0.00000 0.00000 0.03917 0.00000 0.00383
20 10D-1 0.00000 0.00000 0.13288 0.00000 0.00744
21 10D+2 -0.11985 0.14962 0.00000 0.20422 0.00000
22 10D-2 -0.10427 -0.03925 0.00000 0.04044 0.00000
23 11D 0 2.16325 0.60363 0.00000 -0.66787 0.00000
24 11D+1 0.00000 0.00000 -0.69805 0.00000 0.04062
25 11D-1 0.00000 0.00000 -0.65112 0.00000 0.01217
26 11D+2 -2.01822 0.85689 0.00000 -1.24871 0.00000
27 11D-2 2.46648 0.45364 0.00000 -0.10572 0.00000
28 12D 0 0.65879 -0.12415 0.00000 -0.21789 0.00000
29 12D+1 0.00000 0.00000 -0.50001 0.00000 -0.01984
30 12D-1 0.00000 0.00000 0.18771 0.00000 -0.12153
31 12D+2 -0.70482 0.17038 0.00000 -0.63634 0.00000
32 12D-2 1.11826 0.46086 0.00000 -0.13270 0.00000
33 13F 0 0.00000 0.00000 -0.07434 0.00000 0.00661
34 13F+1 -0.04699 0.29709 0.00000 -0.06519 0.00000
35 13F-1 0.52962 0.01721 0.00000 0.15171 0.00000
36 13F+2 0.00000 0.00000 -0.08316 0.00000 0.00462
37 13F-2 0.00000 0.00000 -0.10846 0.00000 0.01561
38 13F+3 0.36592 -0.00974 0.00000 0.03840 0.00000
39 13F-3 -0.29497 -0.04096 0.00000 0.20552 0.00000
40 14F 0 0.00000 0.00000 -0.49251 0.00000 -0.06493
41 14F+1 0.07657 0.52321 0.00000 -0.08710 0.00000
42 14F-1 0.84947 0.50358 0.00000 0.46164 0.00000
43 14F+2 0.00000 0.00000 -0.57715 0.00000 -0.00831
44 14F-2 0.00000 0.00000 -0.12370 0.00000 0.04004
45 14F+3 0.84093 -0.01017 0.00000 -0.14779 0.00000
46 14F-3 -0.63713 0.10021 0.00000 0.69462 0.00000
47 15G 0 -0.18729 0.15193 0.00000 0.07510 0.00000
48 15G+1 0.00000 0.00000 -0.14880 0.00000 0.00535
49 15G-1 0.00000 0.00000 0.24713 0.00000 -0.00873
50 15G+2 0.06305 0.15111 0.00000 0.13166 0.00000
51 15G-2 0.00174 0.14207 0.00000 0.09566 0.00000
52 15G+3 0.00000 0.00000 -0.01813 0.00000 -0.00206
53 15G-3 0.00000 0.00000 0.22191 0.00000 -0.04273
54 15G+4 -0.08284 0.13962 0.00000 0.19167 0.00000
55 15G-4 0.02837 -0.06498 0.00000 0.01770 0.00000
56 2 O 1S -0.01983 0.02235 0.00000 -0.06223 0.00000
57 2S 0.01676 -0.00907 0.00000 0.09394 0.00000
58 3S 0.30752 -0.01775 0.00000 1.29265 0.00000
59 4S -0.57976 -0.93177 0.00000 -1.90744 0.00000
60 5S -2.15859 1.09142 0.00000 -1.52484 0.00000
61 6PX 0.20380 0.00600 0.00000 -0.18085 0.00000
62 6PY -0.23160 0.57448 0.00000 0.12642 0.00000
63 6PZ 0.00000 0.00000 -0.05650 0.00000 0.19889
64 7PX -0.46917 0.01822 0.00000 0.61678 0.00000
65 7PY 0.55265 -1.15285 0.00000 0.02492 0.00000
66 7PZ 0.00000 0.00000 0.19530 0.00000 -0.17238
67 8PX 0.35274 -0.36400 0.00000 -0.67490 0.00000
68 8PY -0.93641 1.17114 0.00000 -2.40172 0.00000
69 8PZ 0.00000 0.00000 -0.67805 0.00000 -1.63846
70 9PX -0.03280 -0.11847 0.00000 0.23015 0.00000
71 9PY -0.46723 0.81417 0.00000 -0.42617 0.00000
72 9PZ 0.00000 0.00000 0.23537 0.00000 -0.05110
73 10D 0 -0.07574 -0.16467 0.00000 -1.18968 0.00000
74 10D+1 0.00000 0.00000 0.38961 0.00000 1.20357
75 10D-1 0.00000 0.00000 1.29005 0.00000 -0.41914
76 10D+2 0.11654 0.04164 0.00000 -0.35457 0.00000
77 10D-2 -0.06213 0.28559 0.00000 0.30342 0.00000
78 11D 0 0.04865 0.25766 0.00000 1.15201 0.00000
79 11D+1 0.00000 0.00000 -0.39837 0.00000 -1.89142
80 11D-1 0.00000 0.00000 -1.20336 0.00000 0.65005
81 11D+2 -0.20434 0.15575 0.00000 0.51153 0.00000
82 11D-2 -0.01131 -0.26794 0.00000 -0.51438 0.00000
83 12D 0 0.44451 -0.37512 0.00000 0.09332 0.00000
84 12D+1 0.00000 0.00000 0.13311 0.00000 -0.64993
85 12D-1 0.00000 0.00000 0.09133 0.00000 0.15850
86 12D+2 0.19060 -1.53504 0.00000 0.17438 0.00000
87 12D-2 0.93842 0.25421 0.00000 -0.00939 0.00000
88 13F 0 0.00000 0.00000 -0.04973 0.00000 0.19487
89 13F+1 0.11710 0.00735 0.00000 -0.08210 0.00000
90 13F-1 -0.26272 0.30297 0.00000 0.14955 0.00000
91 13F+2 0.00000 0.00000 -0.13078 0.00000 -0.23094
92 13F-2 0.00000 0.00000 -0.04914 0.00000 0.13732
93 13F+3 0.71832 0.56071 0.00000 -0.06506 0.00000
94 13F-3 -0.26099 0.90621 0.00000 -0.21806 0.00000
95 14F 0 0.00000 0.00000 0.26894 0.00000 0.66412
96 14F+1 -0.16811 0.03437 0.00000 0.24096 0.00000
97 14F-1 0.36232 -0.32573 0.00000 0.15541 0.00000
98 14F+2 0.00000 0.00000 0.25800 0.00000 -0.67639
99 14F-2 0.00000 0.00000 0.04655 0.00000 0.51416
100 14F+3 -1.05040 -0.68956 0.00000 -0.25227 0.00000
101 14F-3 0.25669 -1.01173 0.00000 0.41332 0.00000
102 15G 0 -0.02218 0.04226 0.00000 -0.16299 0.00000
103 15G+1 0.00000 0.00000 0.04993 0.00000 0.55902
104 15G-1 0.00000 0.00000 0.18039 0.00000 -0.18286
105 15G+2 -0.06062 0.15338 0.00000 0.03592 0.00000
106 15G-2 -0.03938 -0.00896 0.00000 0.01559 0.00000
107 15G+3 0.00000 0.00000 -0.05700 0.00000 -0.31486
108 15G-3 0.00000 0.00000 0.15505 0.00000 0.40970
109 15G+4 -0.25955 0.10935 0.00000 -0.43012 0.00000
110 15G-4 -0.23994 -0.20615 0.00000 0.08259 0.00000
111 3 H 1S -1.06220 0.15924 0.00000 -0.04754 0.00000
112 2S 3.87781 -0.67052 0.00000 -0.02570 0.00000
113 3S 4.90196 -0.84181 0.00000 -0.09989 0.00000
114 4S 0.09731 -0.04082 0.00000 -0.06829 0.00000
115 5PX -0.38384 -0.00387 0.00000 -0.00589 0.00000
116 5PY 0.02501 -0.10186 0.00000 0.09419 0.00000
117 5PZ 0.00000 0.00000 0.04513 0.00000 0.00361
118 6PX 3.23180 -0.36575 0.00000 0.01700 0.00000
119 6PY -0.74559 0.39944 0.00000 -0.24191 0.00000
120 6PZ 0.00000 0.00000 -0.09004 0.00000 -0.00060
121 7PX 1.83193 -0.18345 0.00000 -0.09341 0.00000
122 7PY -0.36141 0.40256 0.00000 -0.10369 0.00000
123 7PZ 0.00000 0.00000 -0.18370 0.00000 0.02514
124 8D 0 -0.33181 0.04528 0.00000 -0.00728 0.00000
125 8D+1 0.00000 0.00000 0.02395 0.00000 0.00066
126 8D-1 0.00000 0.00000 0.00828 0.00000 -0.00585
127 8D+2 0.49249 -0.10273 0.00000 0.01601 0.00000
128 8D-2 -0.31025 0.06843 0.00000 -0.01390 0.00000
129 9D 0 -0.51174 0.10387 0.00000 -0.09669 0.00000
130 9D+1 0.00000 0.00000 -0.13228 0.00000 0.02181
131 9D-1 0.00000 0.00000 -0.06854 0.00000 0.03415
132 9D+2 0.94335 0.14236 0.00000 -0.08687 0.00000
133 9D-2 -0.44524 0.20889 0.00000 -0.13568 0.00000
134 10F 0 0.00000 0.00000 0.02837 0.00000 0.00385
135 10F+1 -0.28088 0.02833 0.00000 -0.04288 0.00000
136 10F-1 0.03535 -0.03935 0.00000 0.02586 0.00000
137 10F+2 0.00000 0.00000 -0.02998 0.00000 0.02225
138 10F-2 0.00000 0.00000 -0.03567 0.00000 0.00952
139 10F+3 0.29405 0.03437 0.00000 -0.05048 0.00000
140 10F-3 -0.29043 0.03800 0.00000 -0.02648 0.00000
141 4 H 1S 0.00547 -0.18578 0.00000 0.23442 0.00000
142 2S 0.36614 0.64682 0.00000 0.46532 0.00000
143 3S 1.00771 0.62504 0.00000 -0.88570 0.00000
144 4S -0.09491 0.12771 0.00000 -0.07673 0.00000
145 5PX 0.10325 0.06348 0.00000 -0.36676 0.00000
146 5PY 0.10385 -0.04775 0.00000 0.08248 0.00000
147 5PZ 0.00000 0.00000 -0.00792 0.00000 -0.24706
148 6PX -0.26651 -0.12252 0.00000 0.45652 0.00000
149 6PY 0.19969 0.60182 0.00000 0.31556 0.00000
150 6PZ 0.00000 0.00000 0.10716 0.00000 1.90283
151 7PX -0.35359 -0.21517 0.00000 0.37194 0.00000
152 7PY 0.18715 0.19581 0.00000 -0.17390 0.00000
153 7PZ 0.00000 0.00000 -0.01232 0.00000 0.38471
154 8D 0 0.05600 -0.07115 0.00000 -0.00481 0.00000
155 8D+1 0.00000 0.00000 -0.05360 0.00000 -0.80147
156 8D-1 0.00000 0.00000 0.04300 0.00000 0.25448
157 8D+2 -0.09874 -0.03628 0.00000 -0.22269 0.00000
158 8D-2 -0.12596 -0.01213 0.00000 -0.18697 0.00000
159 9D 0 -0.01703 0.02565 0.00000 0.20901 0.00000
160 9D+1 0.00000 0.00000 -0.05643 0.00000 -1.20707
161 9D-1 0.00000 0.00000 0.01720 0.00000 0.39224
162 9D+2 0.11924 -0.15596 0.00000 -0.34064 0.00000
163 9D-2 -0.20751 -0.27788 0.00000 -0.03306 0.00000
164 10F 0 0.00000 0.00000 -0.04300 0.00000 -0.58415
165 10F+1 -0.02523 0.03660 0.00000 -0.09892 0.00000
166 10F-1 0.00122 0.03827 0.00000 -0.03554 0.00000
167 10F+2 0.00000 0.00000 -0.01704 0.00000 0.61271
168 10F-2 0.00000 0.00000 -0.07825 0.00000 -0.43819
169 10F+3 -0.03929 0.00716 0.00000 0.30724 0.00000
170 10F-3 0.10965 -0.07961 0.00000 -0.00067 0.00000
171 5 H 1S 0.45780 0.22890 -0.21622 -0.03944 0.00452
172 2S -1.63843 -1.04947 0.71246 -0.03001 0.00340
173 3S -2.13789 -0.79232 0.69112 -0.48287 0.02662
174 4S -0.06004 -0.02089 0.06580 -0.08072 0.01574
175 5PX -0.17679 -0.03094 0.01554 0.00343 -0.00110
176 5PY -0.04345 -0.01989 0.09716 0.07801 0.01097
177 5PZ -0.09335 -0.02111 0.06709 0.00083 -0.01701
178 6PX 0.93886 0.34133 -0.17293 -0.00109 0.00344
179 6PY 0.47053 0.37730 -0.49056 -0.20089 -0.02760
180 6PZ 1.02187 0.50213 -0.40262 0.03129 0.04353
181 7PX 0.38593 0.07951 0.05113 0.13010 -0.02961
182 7PY 0.20960 0.09252 -0.29934 0.07500 0.03589
183 7PZ 0.65835 0.32927 -0.12741 0.13032 0.04409
184 8D 0 -0.12515 -0.05261 0.01113 -0.00282 0.00909
185 8D+1 -0.19419 -0.07840 0.08167 0.01038 -0.00508
186 8D-1 -0.12361 -0.12263 0.05829 0.00248 0.00489
187 8D+2 -0.01155 0.00470 -0.05496 -0.00780 -0.00023
188 8D-2 -0.07434 -0.07793 0.02055 0.01312 0.00034
189 9D 0 -0.13046 -0.05410 0.06151 -0.02435 -0.04507
190 9D+1 -0.43134 -0.11017 -0.00146 0.02273 -0.01536
191 9D-1 -0.23967 -0.17236 0.17715 0.10867 -0.01527
192 9D+2 -0.19567 0.01796 -0.07047 -0.07400 0.00808
193 9D-2 -0.10971 -0.07215 0.13426 0.02231 0.00654
194 10F 0 -0.02759 -0.00905 0.00161 0.02898 0.00077
195 10F+1 0.15876 0.03926 -0.04995 -0.02787 0.01537
196 10F-1 0.11810 0.08592 -0.00974 -0.02854 0.00531
197 10F+2 0.07362 -0.02141 0.04356 0.03547 -0.00118
198 10F-2 0.07259 0.07609 -0.01615 -0.01962 -0.00159
199 10F+3 0.01620 -0.01545 0.04528 0.02453 -0.00319
200 10F-3 0.04510 0.02637 -0.01252 0.00783 -0.00122
201 6 H 1S 0.45780 0.22890 0.21622 -0.03944 -0.00452
202 2S -1.63843 -1.04947 -0.71246 -0.03001 -0.00340
203 3S -2.13789 -0.79232 -0.69112 -0.48287 -0.02662
204 4S -0.06004 -0.02089 -0.06580 -0.08072 -0.01574
205 5PX -0.17679 -0.03094 -0.01554 0.00343 0.00110
206 5PY -0.04345 -0.01989 -0.09716 0.07801 -0.01097
207 5PZ 0.09335 0.02111 0.06709 -0.00083 -0.01701
208 6PX 0.93886 0.34133 0.17293 -0.00109 -0.00344
209 6PY 0.47053 0.37730 0.49056 -0.20089 0.02760
210 6PZ -1.02187 -0.50213 -0.40262 -0.03129 0.04353
211 7PX 0.38593 0.07951 -0.05113 0.13010 0.02961
212 7PY 0.20960 0.09252 0.29934 0.07500 -0.03589
213 7PZ -0.65835 -0.32927 -0.12741 -0.13032 0.04409
214 8D 0 -0.12515 -0.05261 -0.01113 -0.00282 -0.00909
215 8D+1 0.19419 0.07840 0.08167 -0.01038 -0.00508
216 8D-1 0.12361 0.12263 0.05829 -0.00248 0.00489
217 8D+2 -0.01155 0.00470 0.05496 -0.00780 0.00023
218 8D-2 -0.07434 -0.07793 -0.02055 0.01312 -0.00034
219 9D 0 -0.13046 -0.05410 -0.06151 -0.02435 0.04507
220 9D+1 0.43134 0.11017 -0.00146 -0.02273 -0.01536
221 9D-1 0.23967 0.17236 0.17715 -0.10867 -0.01527
222 9D+2 -0.19567 0.01796 0.07047 -0.07400 -0.00808
223 9D-2 -0.10971 -0.07215 -0.13426 0.02231 -0.00654
224 10F 0 0.02759 0.00905 0.00161 -0.02898 0.00077
225 10F+1 0.15876 0.03926 0.04995 -0.02787 -0.01537
226 10F-1 0.11810 0.08592 0.00974 -0.02854 -0.00531
227 10F+2 -0.07362 0.02141 0.04356 -0.03547 -0.00118
228 10F-2 -0.07259 -0.07609 -0.01615 0.01962 -0.00159
229 10F+3 0.01620 -0.01545 -0.04528 0.02453 0.00319
230 10F-3 0.04510 0.02637 0.01252 0.00783 0.00122
226 227 228 229 230
V V V V V
Eigenvalues -- 14.47131 14.65362 16.70542 26.73958 44.02914
1 1 C 1S 0.00094 -0.00435 0.01392 2.34900 0.01854
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Alpha Density Matrix:
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210 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00004
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212 7PY 0.00001 0.00000 0.00001 0.00002 0.00004
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221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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191 9D-1 0.00001
192 9D+2 0.00000 0.00001
193 9D-2 0.00001 0.00000 0.00000
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195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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202 2S -0.00024 -0.00017 -0.00023 -0.00005 0.00004
203 3S -0.00051 -0.00042 -0.00037 -0.00007 0.00009
204 4S -0.00022 -0.00016 -0.00015 -0.00003 0.00004
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
208 6PX 0.00003 0.00001 0.00002 0.00000 0.00000
209 6PY 0.00001 0.00001 0.00001 0.00000 0.00000
210 6PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000
211 7PX 0.00005 0.00003 0.00002 0.00000 -0.00001
212 7PY 0.00002 0.00002 0.00001 0.00000 0.00000
213 7PZ -0.00004 -0.00004 -0.00002 -0.00001 0.00001
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
220 9D+1 0.00001 0.00001 0.00001 0.00000 0.00000
221 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
222 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
196 197 198 199 200
196 10F-1 0.00000
197 10F+2 0.00000 0.00000
198 10F-2 0.00000 0.00000 0.00000
199 10F+3 0.00000 0.00000 0.00000 0.00000
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00001
202 2S 0.00002 0.00002 0.00005 -0.00001 0.00003
203 3S 0.00005 0.00006 0.00009 0.00000 0.00007
204 4S 0.00002 0.00002 0.00004 0.00000 0.00003
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
213 7PZ 0.00000 0.00001 0.00001 0.00000 0.00001
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 6 H 1S 0.00540
202 2S 0.01426 0.03772
203 3S 0.02254 0.06017 0.10578
204 4S 0.00754 0.02033 0.03787 0.01437
205 5PX -0.00014 -0.00037 -0.00056 -0.00017 0.00001
206 5PY -0.00013 -0.00035 -0.00052 -0.00016 0.00000
207 5PZ 0.00028 0.00073 0.00103 0.00030 -0.00001
208 6PX -0.00071 -0.00189 -0.00314 -0.00108 0.00003
209 6PY -0.00066 -0.00174 -0.00272 -0.00092 0.00002
210 6PZ 0.00130 0.00344 0.00562 0.00190 -0.00003
211 7PX -0.00090 -0.00243 -0.00522 -0.00192 0.00004
212 7PY -0.00059 -0.00159 -0.00304 -0.00113 0.00001
213 7PZ 0.00172 0.00465 0.00928 0.00354 -0.00003
214 8D 0 0.00006 0.00016 0.00025 0.00008 0.00000
215 8D+1 -0.00008 -0.00021 -0.00033 -0.00011 0.00000
216 8D-1 -0.00007 -0.00020 -0.00031 -0.00011 0.00000
217 8D+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
218 8D-2 0.00005 0.00012 0.00020 0.00007 0.00000
219 9D 0 0.00023 0.00061 0.00111 0.00042 0.00000
220 9D+1 -0.00029 -0.00076 -0.00140 -0.00050 0.00001
221 9D-1 -0.00022 -0.00058 -0.00094 -0.00032 0.00001
222 9D+2 0.00006 0.00017 0.00044 0.00018 0.00000
223 9D-2 0.00009 0.00024 0.00036 0.00012 0.00000
224 10F 0 0.00001 0.00003 0.00006 0.00002 0.00000
225 10F+1 -0.00005 -0.00012 -0.00020 -0.00007 0.00000
226 10F-1 -0.00003 -0.00009 -0.00016 -0.00006 0.00000
227 10F+2 0.00001 0.00002 0.00006 0.00002 0.00000
228 10F-2 0.00003 0.00007 0.00012 0.00004 0.00000
229 10F+3 0.00001 0.00002 0.00001 0.00000 0.00000
230 10F-3 -0.00002 -0.00005 -0.00010 -0.00004 0.00000
206 207 208 209 210
206 5PY 0.00000
207 5PZ -0.00001 0.00002
208 6PX 0.00002 -0.00003 0.00012
209 6PY 0.00002 -0.00003 0.00008 0.00011
210 6PZ -0.00003 0.00007 -0.00016 -0.00015 0.00032
211 7PX 0.00002 -0.00002 0.00019 0.00011 -0.00023
212 7PY 0.00002 -0.00002 0.00009 0.00010 -0.00015
213 7PZ -0.00003 0.00007 -0.00024 -0.00017 0.00046
214 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
215 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00002
216 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00002
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00001
219 9D 0 0.00000 0.00001 -0.00003 -0.00002 0.00006
220 9D+1 0.00001 -0.00001 0.00005 0.00003 -0.00007
221 9D-1 0.00001 -0.00001 0.00003 0.00004 -0.00005
222 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00002
223 9D-2 0.00000 0.00000 -0.00002 -0.00002 0.00002
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00001 0.00001 -0.00001
226 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
211 212 213 214 215
211 7PX 0.00047
212 7PY 0.00019 0.00013
213 7PZ -0.00050 -0.00026 0.00099
214 8D 0 -0.00001 -0.00001 0.00002 0.00000
215 8D+1 0.00002 0.00001 -0.00002 0.00000 0.00000
216 8D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D-2 -0.00001 -0.00001 0.00002 0.00000 0.00000
219 9D 0 -0.00004 -0.00002 0.00012 0.00000 0.00000
220 9D+1 0.00009 0.00004 -0.00012 0.00000 0.00000
221 9D-1 0.00004 0.00003 -0.00006 0.00000 0.00000
222 9D+2 -0.00004 -0.00001 0.00005 0.00000 0.00000
223 9D-2 -0.00002 -0.00002 0.00002 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
225 10F+1 0.00001 0.00001 -0.00002 0.00000 0.00000
226 10F-1 0.00001 0.00000 -0.00002 0.00000 0.00000
227 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
228 10F-2 -0.00001 0.00000 0.00001 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00001 0.00000 -0.00001 0.00000 0.00000
216 217 218 219 220
216 8D-1 0.00000
217 8D+2 0.00000 0.00000
218 8D-2 0.00000 0.00000 0.00000
219 9D 0 0.00000 0.00000 0.00000 0.00002
220 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00002
221 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
222 9D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 9D-1 0.00001
222 9D+2 0.00000 0.00001
223 9D-2 -0.00001 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 10F-1 0.00000
227 10F+2 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.40509
2 2S -0.27522 0.19819
3 3S -0.01003 0.02809 0.04069
4 4S -0.05149 0.07798 0.08266 0.17236
5 5S -0.01025 0.01590 0.01664 0.03782 0.01356
6 6PX 0.00018 -0.00025 -0.00063 0.00074 0.00358
7 6PY -0.00194 0.00257 0.00214 0.00664 0.00634
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00015 -0.00033 -0.00118 0.00149 0.00689
10 7PY -0.00192 0.00348 0.00361 0.01184 0.01253
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00002 -0.00060 0.00216 0.00650
13 8PY -0.00371 0.00578 0.00587 0.01549 0.01187
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.00055 0.00087 0.00083 0.00241 0.00174
16 9PY -0.00176 0.00284 0.00328 0.00640 0.00168
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00004 0.00006 0.00002 0.00027 0.00049
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00010 0.00014 0.00015 0.00039 0.00034
22 10D-2 0.00001 -0.00001 -0.00005 0.00013 0.00037
23 11D 0 0.00004 0.00001 0.00000 0.00050 0.00116
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00014 -0.00001 0.00016 0.00047 0.00079
27 11D-2 -0.00014 0.00017 0.00003 0.00070 0.00100
28 12D 0 -0.00006 0.00009 0.00011 0.00023 0.00037
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00084 0.00133 0.00153 0.00293 0.00060
32 12D-2 0.00010 -0.00019 -0.00031 -0.00026 0.00052
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 -0.00010 0.00028 0.00040 0.00086 0.00025
35 13F-1 -0.00010 0.00026 0.00037 0.00073 0.00010
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00003 -0.00010 -0.00017 -0.00028 0.00002
39 13F-3 -0.00012 0.00030 0.00042 0.00081 0.00004
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 -0.00060 0.00093 0.00098 0.00216 0.00065
42 14F-1 -0.00082 0.00123 0.00128 0.00266 0.00048
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00033 -0.00052 -0.00060 -0.00109 -0.00003
46 14F-3 -0.00069 0.00104 0.00107 0.00234 0.00055
47 15G 0 -0.00005 0.00008 0.00009 0.00017 -0.00001
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 -0.00006 0.00009 0.00010 0.00020 0.00000
51 15G-2 -0.00008 0.00018 0.00024 0.00048 0.00009
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 -0.00011 0.00018 0.00021 0.00041 0.00001
55 15G-4 0.00002 -0.00005 -0.00006 -0.00017 -0.00009
56 2 O 1S 0.00079 -0.00110 -0.00082 -0.00179 -0.00039
57 2S -0.00131 0.00176 0.00111 0.00281 0.00011
58 3S -0.00111 0.00126 0.00017 0.00162 -0.00013
59 4S -0.00228 0.00309 0.00127 0.00518 -0.00031
60 5S 0.00326 -0.00496 -0.00649 -0.01005 -0.00033
61 6PX -0.00017 0.00035 0.00148 -0.00250 -0.00716
62 6PY -0.00523 0.00855 0.01018 0.01764 -0.00337
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 7PX -0.00033 0.00067 0.00274 -0.00453 -0.01312
65 7PY -0.00963 0.01570 0.01862 0.03241 -0.00595
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 8PX -0.00068 0.00133 0.00404 -0.00450 -0.01655
68 8PY -0.01149 0.01908 0.02311 0.03915 -0.00934
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 9PX -0.00100 0.00179 0.00355 -0.00015 -0.00986
71 9PY -0.00412 0.00699 0.00928 0.01229 -0.00960
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
73 10D 0 0.00006 -0.00009 -0.00012 -0.00015 0.00010
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
76 10D+2 0.00015 -0.00024 -0.00026 -0.00058 -0.00013
77 10D-2 -0.00006 0.00010 0.00011 0.00022 0.00001
78 11D 0 0.00037 -0.00063 -0.00079 -0.00122 0.00040
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
81 11D+2 0.00067 -0.00114 -0.00128 -0.00278 -0.00047
82 11D-2 -0.00020 0.00033 0.00037 0.00075 0.00007
83 12D 0 0.00041 -0.00077 -0.00108 -0.00138 0.00106
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 12D+2 0.00085 -0.00153 -0.00186 -0.00352 0.00019
87 12D-2 -0.00054 0.00081 0.00093 0.00147 -0.00046
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 13F+1 -0.00001 0.00001 0.00000 0.00005 0.00006
90 13F-1 0.00005 -0.00008 -0.00010 -0.00019 -0.00001
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 13F+3 -0.00001 0.00002 0.00003 0.00002 -0.00005
94 13F-3 0.00003 -0.00005 -0.00006 -0.00009 0.00004
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
96 14F+1 0.00002 -0.00002 -0.00004 0.00003 0.00014
97 14F-1 0.00024 -0.00042 -0.00050 -0.00088 0.00016
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
100 14F+3 -0.00002 0.00004 0.00004 0.00007 -0.00003
101 14F-3 0.00015 -0.00031 -0.00041 -0.00067 0.00019
102 15G 0 -0.00001 0.00003 0.00004 0.00006 -0.00002
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 15G+2 -0.00001 0.00003 0.00005 0.00010 0.00000
106 15G-2 0.00001 -0.00001 -0.00001 -0.00002 0.00000
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
109 15G+4 -0.00002 0.00005 0.00007 0.00012 -0.00003
110 15G-4 -0.00001 0.00001 0.00001 0.00003 0.00002
111 3 H 1S -0.00360 0.00590 0.00684 0.01315 0.00146
112 2S -0.00886 0.01444 0.01675 0.03194 0.00318
113 3S -0.00861 0.01514 0.01914 0.03301 -0.00172
114 4S -0.00146 0.00244 0.00331 0.00411 -0.00292
115 5PX -0.00034 0.00058 0.00067 0.00136 0.00028
116 5PY 0.00008 -0.00013 -0.00016 -0.00029 0.00001
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
118 6PX -0.00111 0.00175 0.00199 0.00375 0.00031
119 6PY 0.00026 -0.00043 -0.00050 -0.00087 0.00017
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
121 7PX -0.00022 0.00081 0.00141 0.00211 -0.00055
122 7PY -0.00013 0.00006 -0.00011 0.00012 0.00056
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
124 8D 0 0.00004 -0.00007 -0.00009 -0.00018 -0.00002
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
127 8D+2 -0.00007 0.00011 0.00014 0.00027 0.00005
128 8D-2 0.00003 -0.00005 -0.00007 -0.00013 0.00001
129 9D 0 0.00017 -0.00026 -0.00028 -0.00050 0.00001
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 9D+2 -0.00022 0.00033 0.00036 0.00064 0.00000
133 9D-2 0.00010 -0.00017 -0.00020 -0.00032 0.00010
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 10F+1 0.00002 -0.00004 -0.00005 -0.00009 0.00000
136 10F-1 0.00001 -0.00001 0.00000 0.00000 -0.00001
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 10F+3 -0.00001 0.00002 0.00003 0.00005 0.00001
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
211 7PX -0.00001 0.00000 -0.00001 0.00000 -0.00001
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
213 7PZ 0.00000 0.00001 0.00001 0.00000 0.00001
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 6 H 1S 0.00540
202 2S 0.01426 0.03772
203 3S 0.02254 0.06017 0.10578
204 4S 0.00754 0.02033 0.03787 0.01437
205 5PX -0.00014 -0.00037 -0.00056 -0.00017 0.00001
206 5PY -0.00013 -0.00035 -0.00052 -0.00016 0.00000
207 5PZ 0.00028 0.00073 0.00103 0.00030 -0.00001
208 6PX -0.00071 -0.00189 -0.00314 -0.00108 0.00003
209 6PY -0.00066 -0.00174 -0.00272 -0.00092 0.00002
210 6PZ 0.00130 0.00344 0.00562 0.00190 -0.00003
211 7PX -0.00090 -0.00243 -0.00522 -0.00192 0.00004
212 7PY -0.00059 -0.00159 -0.00304 -0.00113 0.00001
213 7PZ 0.00172 0.00465 0.00928 0.00354 -0.00003
214 8D 0 0.00006 0.00016 0.00025 0.00008 0.00000
215 8D+1 -0.00008 -0.00021 -0.00033 -0.00011 0.00000
216 8D-1 -0.00007 -0.00020 -0.00031 -0.00011 0.00000
217 8D+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
218 8D-2 0.00005 0.00012 0.00020 0.00007 0.00000
219 9D 0 0.00023 0.00061 0.00111 0.00042 0.00000
220 9D+1 -0.00029 -0.00076 -0.00140 -0.00050 0.00001
221 9D-1 -0.00022 -0.00058 -0.00094 -0.00032 0.00001
222 9D+2 0.00006 0.00017 0.00044 0.00018 0.00000
223 9D-2 0.00009 0.00024 0.00036 0.00012 0.00000
224 10F 0 0.00001 0.00003 0.00006 0.00002 0.00000
225 10F+1 -0.00005 -0.00012 -0.00020 -0.00007 0.00000
226 10F-1 -0.00003 -0.00009 -0.00016 -0.00006 0.00000
227 10F+2 0.00001 0.00002 0.00006 0.00002 0.00000
228 10F-2 0.00003 0.00007 0.00012 0.00004 0.00000
229 10F+3 0.00001 0.00002 0.00001 0.00000 0.00000
230 10F-3 -0.00002 -0.00005 -0.00010 -0.00004 0.00000
206 207 208 209 210
206 5PY 0.00000
207 5PZ -0.00001 0.00002
208 6PX 0.00002 -0.00003 0.00012
209 6PY 0.00002 -0.00003 0.00008 0.00011
210 6PZ -0.00003 0.00007 -0.00016 -0.00015 0.00032
211 7PX 0.00002 -0.00002 0.00019 0.00011 -0.00023
212 7PY 0.00002 -0.00002 0.00009 0.00010 -0.00015
213 7PZ -0.00003 0.00007 -0.00024 -0.00017 0.00046
214 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
215 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00002
216 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00002
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00001
219 9D 0 0.00000 0.00001 -0.00003 -0.00002 0.00006
220 9D+1 0.00001 -0.00001 0.00005 0.00003 -0.00007
221 9D-1 0.00001 -0.00001 0.00003 0.00004 -0.00005
222 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00002
223 9D-2 0.00000 0.00000 -0.00002 -0.00002 0.00002
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00001 0.00001 -0.00001
226 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
211 212 213 214 215
211 7PX 0.00047
212 7PY 0.00019 0.00013
213 7PZ -0.00050 -0.00026 0.00099
214 8D 0 -0.00001 -0.00001 0.00002 0.00000
215 8D+1 0.00002 0.00001 -0.00002 0.00000 0.00000
216 8D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D-2 -0.00001 -0.00001 0.00002 0.00000 0.00000
219 9D 0 -0.00004 -0.00002 0.00012 0.00000 0.00000
220 9D+1 0.00009 0.00004 -0.00012 0.00000 0.00000
221 9D-1 0.00004 0.00003 -0.00006 0.00000 0.00000
222 9D+2 -0.00004 -0.00001 0.00005 0.00000 0.00000
223 9D-2 -0.00002 -0.00002 0.00002 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
225 10F+1 0.00001 0.00001 -0.00002 0.00000 0.00000
226 10F-1 0.00001 0.00000 -0.00002 0.00000 0.00000
227 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
228 10F-2 -0.00001 0.00000 0.00001 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00001 0.00000 -0.00001 0.00000 0.00000
216 217 218 219 220
216 8D-1 0.00000
217 8D+2 0.00000 0.00000
218 8D-2 0.00000 0.00000 0.00000
219 9D 0 0.00000 0.00000 0.00000 0.00002
220 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00002
221 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
222 9D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 9D-1 0.00001
222 9D+2 0.00000 0.00001
223 9D-2 -0.00001 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00000 0.00000
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 10F-1 0.00000
227 10F+2 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 0.81018
2 2S 0.45888 0.39639
3 3S -0.00673 -0.03595 0.08138
4 4S -0.01851 -0.05929 0.14140 0.34472
5 5S -0.00185 -0.00636 0.01847 0.06401 0.02711
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
56 2 O 1S 0.00000 0.00000 0.00000 -0.00005 -0.00002
57 2S 0.00000 0.00000 -0.00001 -0.00019 -0.00001
58 3S 0.00000 0.00000 0.00001 0.00037 -0.00004
59 4S -0.00003 -0.00012 0.00026 0.00245 -0.00020
60 5S 0.00022 0.00076 -0.00308 -0.00829 -0.00037
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 6PY 0.00000 0.00000 0.00018 0.00102 -0.00013
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 7PY -0.00001 -0.00008 0.00207 0.00748 -0.00090
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 8PY -0.00064 -0.00266 0.01132 0.02637 -0.00430
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
71 9PY -0.00066 -0.00248 0.00854 0.01498 -0.00987
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
76 10D+2 0.00000 0.00000 0.00001 0.00002 0.00000
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
78 11D 0 0.00000 -0.00001 0.00007 0.00011 -0.00001
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
81 11D+2 0.00000 -0.00002 0.00020 0.00043 0.00002
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 12D 0 -0.00003 -0.00013 0.00041 0.00044 -0.00012
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 12D+2 -0.00012 -0.00045 0.00121 0.00193 -0.00004
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
97 14F-1 -0.00001 -0.00004 0.00011 0.00009 0.00000
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
101 14F-3 -0.00001 -0.00004 0.00012 0.00009 0.00000
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
111 3 H 1S 0.00000 -0.00002 0.00075 0.00351 0.00040
112 2S -0.00028 -0.00125 0.00653 0.02141 0.00223
113 3S -0.00098 -0.00385 0.01390 0.03673 -0.00216
114 4S -0.00015 -0.00058 0.00231 0.00480 -0.00468
115 5PX 0.00000 -0.00001 0.00014 0.00031 0.00003
116 5PY 0.00000 0.00000 0.00001 0.00002 0.00000
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
118 6PX -0.00010 -0.00040 0.00126 0.00227 0.00009
119 6PY -0.00001 -0.00003 0.00010 0.00016 -0.00001
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
121 7PX -0.00005 -0.00039 0.00152 0.00242 -0.00039
122 7PY 0.00001 0.00001 0.00003 -0.00004 -0.00012
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
124 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
127 8D+2 0.00000 -0.00001 0.00002 0.00002 0.00000
128 8D-2 0.00000 0.00000 0.00001 0.00001 0.00000
129 9D 0 -0.00002 -0.00007 0.00011 0.00011 0.00000
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 9D+2 -0.00004 -0.00012 0.00021 0.00021 0.00000
133 9D-2 -0.00001 -0.00004 0.00008 0.00007 0.00000
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 10F+1 0.00000 -0.00001 0.00001 0.00000 0.00000
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
141 4 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00028
142 2S 0.00000 0.00000 -0.00002 -0.00086 -0.00208
143 3S 0.00002 0.00009 -0.00034 -0.00372 -0.00499
144 4S 0.00001 0.00005 -0.00008 -0.00113 -0.00166
145 5PX 0.00000 0.00000 0.00000 -0.00001 -0.00001
146 5PY 0.00000 0.00000 0.00000 0.00001 -0.00001
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6PX 0.00000 0.00000 -0.00001 -0.00012 -0.00006
149 6PY 0.00000 0.00000 0.00001 0.00008 -0.00010
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
151 7PX 0.00001 0.00003 -0.00012 -0.00046 0.00004
152 7PY 0.00000 -0.00001 0.00009 0.00011 -0.00030
153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
159 9D 0 0.00000 0.00000 -0.00001 -0.00004 0.00000
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
162 9D+2 0.00000 0.00000 0.00001 0.00005 0.00000
163 9D-2 0.00000 0.00000 -0.00001 -0.00005 -0.00001
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
171 5 H 1S 0.00000 -0.00002 0.00067 0.00373 0.00139
172 2S -0.00026 -0.00117 0.00582 0.02282 0.00893
173 3S -0.00094 -0.00369 0.01178 0.04300 0.02170
174 4S -0.00009 -0.00033 0.00079 0.00535 0.00734
175 5PX 0.00000 0.00000 0.00003 0.00007 0.00001
176 5PY 0.00000 0.00000 0.00002 0.00004 0.00000
177 5PZ 0.00000 -0.00001 0.00010 0.00023 0.00003
178 6PX -0.00002 -0.00006 0.00020 0.00043 0.00007
179 6PY -0.00001 -0.00006 0.00017 0.00035 0.00003
180 6PZ -0.00006 -0.00025 0.00075 0.00165 0.00030
181 7PX -0.00001 -0.00009 0.00032 0.00065 0.00004
182 7PY 0.00000 -0.00004 0.00015 0.00034 0.00003
183 7PZ 0.00000 -0.00016 0.00057 0.00191 0.00094
184 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
185 8D+1 0.00000 0.00000 0.00001 0.00002 0.00000
186 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
187 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
189 9D 0 -0.00001 -0.00003 0.00004 0.00008 0.00002
190 9D+1 -0.00002 -0.00007 0.00012 0.00014 0.00001
191 9D-1 -0.00002 -0.00006 0.00010 0.00012 0.00001
192 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
193 9D-2 -0.00001 -0.00002 0.00003 0.00003 0.00000
194 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
195 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000
196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
201 6 H 1S 0.00000 -0.00002 0.00067 0.00373 0.00139
202 2S -0.00026 -0.00117 0.00582 0.02282 0.00893
203 3S -0.00094 -0.00369 0.01178 0.04300 0.02170
204 4S -0.00009 -0.00033 0.00079 0.00535 0.00734
205 5PX 0.00000 0.00000 0.00003 0.00007 0.00001
206 5PY 0.00000 0.00000 0.00002 0.00004 0.00000
207 5PZ 0.00000 -0.00001 0.00010 0.00023 0.00003
208 6PX -0.00002 -0.00006 0.00020 0.00043 0.00007
209 6PY -0.00001 -0.00006 0.00017 0.00035 0.00003
210 6PZ -0.00006 -0.00025 0.00075 0.00165 0.00030
211 7PX -0.00001 -0.00009 0.00032 0.00065 0.00004
212 7PY 0.00000 -0.00004 0.00015 0.00034 0.00003
213 7PZ 0.00000 -0.00016 0.00057 0.00191 0.00094
214 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
215 8D+1 0.00000 0.00000 0.00001 0.00002 0.00000
216 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
219 9D 0 -0.00001 -0.00003 0.00004 0.00008 0.00002
220 9D+1 -0.00002 -0.00007 0.00012 0.00014 0.00001
221 9D-1 -0.00002 -0.00006 0.00010 0.00012 0.00001
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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201 6 H 1S 0.01081
202 2S 0.02031 0.07544
203 3S 0.01730 0.09589 0.21156
204 4S 0.00284 0.01906 0.06204 0.02875
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00004
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00001
207 5PZ 0.00000 0.00004
208 6PX 0.00000 0.00000 0.00025
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230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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211 7PX 0.00094
212 7PY 0.00000 0.00026
213 7PZ 0.00000 0.00000 0.00197
214 8D 0 0.00000 0.00000 0.00000 0.00000
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219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
216 8D-1 0.00000
217 8D+2 0.00000 0.00000
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219 9D 0 0.00000 0.00000 0.00000 0.00003
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 9D-1 0.00002
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224 10F 0 0.00000 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 10F-1 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.23617 0.61808 0.61808 0.00000
2 2S 0.72964 0.36482 0.36482 0.00000
3 3S 0.28998 0.14499 0.14499 0.00000
4 4S 0.74735 0.37367 0.37367 0.00000
5 5S 0.15294 0.07647 0.07647 0.00000
6 6PX 0.09602 0.04801 0.04801 0.00000
7 6PY 0.06770 0.03385 0.03385 0.00000
8 6PZ 0.09366 0.04683 0.04683 0.00000
9 7PX 0.33852 0.16926 0.16926 0.00000
10 7PY 0.25837 0.12919 0.12919 0.00000
11 7PZ 0.33003 0.16502 0.16502 0.00000
12 8PX 0.47362 0.23681 0.23681 0.00000
13 8PY 0.29284 0.14642 0.14642 0.00000
14 8PZ 0.43592 0.21796 0.21796 0.00000
15 9PX 0.12203 0.06102 0.06102 0.00000
16 9PY 0.03171 0.01585 0.01585 0.00000
17 9PZ 0.09234 0.04617 0.04617 0.00000
18 10D 0 0.00114 0.00057 0.00057 0.00000
19 10D+1 0.00078 0.00039 0.00039 0.00000
20 10D-1 0.00142 0.00071 0.00071 0.00000
21 10D+2 0.00177 0.00089 0.00089 0.00000
22 10D-2 0.00089 0.00044 0.00044 0.00000
23 11D 0 0.00825 0.00413 0.00413 0.00000
24 11D+1 0.00486 0.00243 0.00243 0.00000
25 11D-1 0.01173 0.00587 0.00587 0.00000
26 11D+2 0.01574 0.00787 0.00787 0.00000
27 11D-2 0.00812 0.00406 0.00406 0.00000
28 12D 0 0.00415 0.00207 0.00207 0.00000
29 12D+1 0.00326 0.00163 0.00163 0.00000
30 12D-1 -0.00713 -0.00357 -0.00357 0.00000
31 12D+2 0.01266 0.00633 0.00633 0.00000
32 12D-2 0.00878 0.00439 0.00439 0.00000
33 13F 0 0.00015 0.00007 0.00007 0.00000
34 13F+1 0.00024 0.00012 0.00012 0.00000
35 13F-1 0.00034 0.00017 0.00017 0.00000
36 13F+2 0.00023 0.00011 0.00011 0.00000
37 13F-2 0.00010 0.00005 0.00005 0.00000
38 13F+3 0.00027 0.00014 0.00014 0.00000
39 13F-3 0.00047 0.00024 0.00024 0.00000
40 14F 0 0.00180 0.00090 0.00090 0.00000
41 14F+1 0.00166 0.00083 0.00083 0.00000
42 14F-1 0.00207 0.00103 0.00103 0.00000
43 14F+2 0.00291 0.00146 0.00146 0.00000
44 14F-2 -0.00052 -0.00026 -0.00026 0.00000
45 14F+3 0.00277 0.00139 0.00139 0.00000
46 14F-3 0.00236 0.00118 0.00118 0.00000
47 15G 0 0.00010 0.00005 0.00005 0.00000
48 15G+1 0.00004 0.00002 0.00002 0.00000
49 15G-1 0.00034 0.00017 0.00017 0.00000
50 15G+2 0.00022 0.00011 0.00011 0.00000
51 15G-2 0.00015 0.00007 0.00007 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00025 0.00012 0.00012 0.00000
54 15G+4 0.00034 0.00017 0.00017 0.00000
55 15G-4 0.00037 0.00019 0.00019 0.00000
56 2 O 1S 1.15857 0.57929 0.57929 0.00000
57 2S 0.80253 0.40127 0.40127 0.00000
58 3S 0.38962 0.19481 0.19481 0.00000
59 4S 0.99856 0.49928 0.49928 0.00000
60 5S 0.41873 0.20937 0.20937 0.00000
61 6PX 0.14317 0.07159 0.07159 0.00000
62 6PY 0.12891 0.06446 0.06446 0.00000
63 6PZ 0.19086 0.09543 0.09543 0.00000
64 7PX 0.43336 0.21668 0.21668 0.00000
65 7PY 0.39250 0.19625 0.19625 0.00000
66 7PZ 0.54977 0.27489 0.27489 0.00000
67 8PX 0.62717 0.31359 0.31359 0.00000
68 8PY 0.61372 0.30686 0.30686 0.00000
69 8PZ 0.77903 0.38952 0.38952 0.00000
70 9PX 0.21896 0.10948 0.10948 0.00000
71 9PY 0.21400 0.10700 0.10700 0.00000
72 9PZ 0.37708 0.18854 0.18854 0.00000
73 10D 0 0.00010 0.00005 0.00005 0.00000
74 10D+1 0.00003 0.00002 0.00002 0.00000
75 10D-1 0.00003 0.00002 0.00002 0.00000
76 10D+2 0.00035 0.00017 0.00017 0.00000
77 10D-2 0.00009 0.00004 0.00004 0.00000
78 11D 0 0.00162 0.00081 0.00081 0.00000
79 11D+1 0.00031 0.00016 0.00016 0.00000
80 11D-1 0.00085 0.00042 0.00042 0.00000
81 11D+2 0.00491 0.00246 0.00246 0.00000
82 11D-2 0.00150 0.00075 0.00075 0.00000
83 12D 0 0.00466 0.00233 0.00233 0.00000
84 12D+1 0.00063 0.00031 0.00031 0.00000
85 12D-1 0.00219 0.00110 0.00110 0.00000
86 12D+2 0.01031 0.00516 0.00516 0.00000
87 12D-2 0.00308 0.00154 0.00154 0.00000
88 13F 0 0.00002 0.00001 0.00001 0.00000
89 13F+1 0.00004 0.00002 0.00002 0.00000
90 13F-1 0.00003 0.00002 0.00002 0.00000
91 13F+2 0.00001 0.00000 0.00000 0.00000
92 13F-2 0.00000 0.00000 0.00000 0.00000
93 13F+3 0.00003 0.00001 0.00001 0.00000
94 13F-3 0.00004 0.00002 0.00002 0.00000
95 14F 0 0.00029 0.00014 0.00014 0.00000
96 14F+1 0.00041 0.00021 0.00021 0.00000
97 14F-1 0.00072 0.00036 0.00036 0.00000
98 14F+2 0.00023 0.00012 0.00012 0.00000
99 14F-2 0.00002 0.00001 0.00001 0.00000
100 14F+3 0.00042 0.00021 0.00021 0.00000
101 14F-3 0.00079 0.00040 0.00040 0.00000
102 15G 0 0.00001 0.00001 0.00001 0.00000
103 15G+1 0.00000 0.00000 0.00000 0.00000
104 15G-1 0.00001 0.00000 0.00000 0.00000
105 15G+2 0.00002 0.00001 0.00001 0.00000
106 15G-2 0.00000 0.00000 0.00000 0.00000
107 15G+3 0.00000 0.00000 0.00000 0.00000
108 15G-3 0.00001 0.00000 0.00000 0.00000
109 15G+4 0.00003 0.00002 0.00002 0.00000
110 15G-4 0.00004 0.00002 0.00002 0.00000
111 3 H 1S 0.06960 0.03480 0.03480 0.00000
112 2S 0.31377 0.15689 0.15689 0.00000
113 3S 0.43895 0.21948 0.21948 0.00000
114 4S 0.06634 0.03317 0.03317 0.00000
115 5PX 0.00140 0.00070 0.00070 0.00000
116 5PY 0.00019 0.00010 0.00010 0.00000
117 5PZ 0.00026 0.00013 0.00013 0.00000
118 6PX 0.00987 0.00494 0.00494 0.00000
119 6PY 0.00255 0.00127 0.00127 0.00000
120 6PZ 0.00157 0.00078 0.00078 0.00000
121 7PX 0.00257 0.00128 0.00128 0.00000
122 7PY 0.00189 0.00095 0.00095 0.00000
123 7PZ 0.01035 0.00517 0.00517 0.00000
124 8D 0 0.00007 0.00004 0.00004 0.00000
125 8D+1 0.00007 0.00004 0.00004 0.00000
126 8D-1 0.00000 0.00000 0.00000 0.00000
127 8D+2 0.00016 0.00008 0.00008 0.00000
128 8D-2 0.00010 0.00005 0.00005 0.00000
129 9D 0 0.00025 0.00012 0.00012 0.00000
130 9D+1 0.00122 0.00061 0.00061 0.00000
131 9D-1 0.00013 0.00007 0.00007 0.00000
132 9D+2 0.00079 0.00040 0.00040 0.00000
133 9D-2 0.00112 0.00056 0.00056 0.00000
134 10F 0 0.00003 0.00001 0.00001 0.00000
135 10F+1 0.00003 0.00002 0.00002 0.00000
136 10F-1 0.00001 0.00000 0.00000 0.00000
137 10F+2 0.00005 0.00002 0.00002 0.00000
138 10F-2 0.00001 0.00000 0.00000 0.00000
139 10F+3 0.00007 0.00003 0.00003 0.00000
140 10F-3 0.00005 0.00003 0.00003 0.00000
141 4 H 1S 0.06615 0.03307 0.03307 0.00000
142 2S 0.28712 0.14356 0.14356 0.00000
143 3S 0.28836 0.14418 0.14418 0.00000
144 4S 0.02292 0.01146 0.01146 0.00000
145 5PX 0.00394 0.00197 0.00197 0.00000
146 5PY 0.00109 0.00054 0.00054 0.00000
147 5PZ 0.00109 0.00055 0.00055 0.00000
148 6PX 0.01407 0.00703 0.00703 0.00000
149 6PY 0.00655 0.00328 0.00328 0.00000
150 6PZ 0.00828 0.00414 0.00414 0.00000
151 7PX 0.00631 0.00316 0.00316 0.00000
152 7PY 0.00966 0.00483 0.00483 0.00000
153 7PZ 0.02763 0.01381 0.01381 0.00000
154 8D 0 0.00026 0.00013 0.00013 0.00000
155 8D+1 0.00047 0.00023 0.00023 0.00000
156 8D-1 0.00006 0.00003 0.00003 0.00000
157 8D+2 0.00065 0.00033 0.00033 0.00000
158 8D-2 0.00055 0.00027 0.00027 0.00000
159 9D 0 -0.00007 -0.00003 -0.00003 0.00000
160 9D+1 0.00459 0.00230 0.00230 0.00000
161 9D-1 0.00042 0.00021 0.00021 0.00000
162 9D+2 0.00208 0.00104 0.00104 0.00000
163 9D-2 0.00051 0.00026 0.00026 0.00000
164 10F 0 0.00021 0.00011 0.00011 0.00000
165 10F+1 0.00007 0.00004 0.00004 0.00000
166 10F-1 0.00002 0.00001 0.00001 0.00000
167 10F+2 0.00023 0.00012 0.00012 0.00000
168 10F-2 0.00013 0.00007 0.00007 0.00000
169 10F+3 0.00028 0.00014 0.00014 0.00000
170 10F-3 0.00014 0.00007 0.00007 0.00000
171 5 H 1S 0.06944 0.03472 0.03472 0.00000
172 2S 0.31401 0.15700 0.15700 0.00000
173 3S 0.48730 0.24365 0.24365 0.00000
174 4S 0.08262 0.04131 0.04131 0.00000
175 5PX 0.00044 0.00022 0.00022 0.00000
176 5PY 0.00029 0.00015 0.00015 0.00000
177 5PZ 0.00102 0.00051 0.00051 0.00000
178 6PX 0.00369 0.00185 0.00185 0.00000
179 6PY 0.00316 0.00158 0.00158 0.00000
180 6PZ 0.00740 0.00370 0.00370 0.00000
181 7PX 0.00737 0.00368 0.00368 0.00000
182 7PY 0.00265 0.00133 0.00133 0.00000
183 7PZ 0.00167 0.00083 0.00083 0.00000
184 8D 0 0.00011 0.00006 0.00006 0.00000
185 8D+1 0.00012 0.00006 0.00006 0.00000
186 8D-1 0.00010 0.00005 0.00005 0.00000
187 8D+2 0.00003 0.00001 0.00001 0.00000
188 8D-2 0.00003 0.00002 0.00002 0.00000
189 9D 0 0.00091 0.00046 0.00046 0.00000
190 9D+1 0.00073 0.00036 0.00036 0.00000
191 9D-1 0.00083 0.00041 0.00041 0.00000
192 9D+2 0.00066 0.00033 0.00033 0.00000
193 9D-2 0.00037 0.00019 0.00019 0.00000
194 10F 0 0.00007 0.00003 0.00003 0.00000
195 10F+1 0.00004 0.00002 0.00002 0.00000
196 10F-1 0.00003 0.00002 0.00002 0.00000
197 10F+2 0.00005 0.00002 0.00002 0.00000
198 10F-2 0.00004 0.00002 0.00002 0.00000
199 10F+3 0.00002 0.00001 0.00001 0.00000
200 10F-3 0.00002 0.00001 0.00001 0.00000
201 6 H 1S 0.06944 0.03472 0.03472 0.00000
202 2S 0.31401 0.15700 0.15700 0.00000
203 3S 0.48730 0.24365 0.24365 0.00000
204 4S 0.08262 0.04131 0.04131 0.00000
205 5PX 0.00044 0.00022 0.00022 0.00000
206 5PY 0.00029 0.00015 0.00015 0.00000
207 5PZ 0.00102 0.00051 0.00051 0.00000
208 6PX 0.00369 0.00185 0.00185 0.00000
209 6PY 0.00316 0.00158 0.00158 0.00000
210 6PZ 0.00740 0.00370 0.00370 0.00000
211 7PX 0.00737 0.00368 0.00368 0.00000
212 7PY 0.00265 0.00133 0.00133 0.00000
213 7PZ 0.00167 0.00083 0.00083 0.00000
214 8D 0 0.00011 0.00006 0.00006 0.00000
215 8D+1 0.00012 0.00006 0.00006 0.00000
216 8D-1 0.00010 0.00005 0.00005 0.00000
217 8D+2 0.00003 0.00001 0.00001 0.00000
218 8D-2 0.00003 0.00002 0.00002 0.00000
219 9D 0 0.00091 0.00046 0.00046 0.00000
220 9D+1 0.00073 0.00036 0.00036 0.00000
221 9D-1 0.00083 0.00041 0.00041 0.00000
222 9D+2 0.00066 0.00033 0.00033 0.00000
223 9D-2 0.00037 0.00019 0.00019 0.00000
224 10F 0 0.00007 0.00003 0.00003 0.00000
225 10F+1 0.00004 0.00002 0.00002 0.00000
226 10F-1 0.00003 0.00002 0.00002 0.00000
227 10F+2 0.00005 0.00002 0.00002 0.00000
228 10F-2 0.00004 0.00002 0.00002 0.00000
229 10F+3 0.00002 0.00001 0.00001 0.00000
230 10F-3 0.00002 0.00001 0.00001 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.358695 0.339273 0.400018 -0.049501 0.416707 0.416707
2 O 0.339273 7.943107 -0.031688 0.352063 -0.066161 -0.066161
3 H 0.400018 -0.031688 0.628268 0.009170 -0.041156 -0.041156
4 H -0.049501 0.352063 0.009170 0.456345 -0.007137 -0.007137
5 H 0.416707 -0.066161 -0.041156 -0.007137 0.768600 -0.085649
6 H 0.416707 -0.066161 -0.041156 -0.007137 -0.085649 0.768600
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.118100 0.000000
2 O -0.470433 0.000000
3 H 0.076544 0.000000
4 H 0.246198 0.000000
5 H 0.014796 0.000000
6 H 0.014796 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.224235 0.000000
2 O -0.224235 0.000000
Electronic spatial extent (au): <R**2>= 84.2832
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.4429 Y= 1.0378 Z= 0.0000 Tot= 1.7774
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.6425 YY= -13.3563 ZZ= -13.6943
XY= -2.1330 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2552 YY= -0.4586 ZZ= -0.7966
XY= -2.1330 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2328 YYY= -3.6413 ZZZ= 0.0000 XYY= 2.3836
XXY= -2.3122 XXZ= 0.0000 XZZ= 0.6702 YZZ= -0.2847
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.8591 YYYY= -62.4653 ZZZZ= -19.6386 XXXY= -1.3667
XXXZ= 0.0000 YYYX= -1.3703 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -12.2963 XXZZ= -6.8562 YYZZ= -14.0650
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9455
N-N= 4.031191798138D+01 E-N=-3.518484173909D+02 KE= 1.149539517990D+02
Symmetry A' KE= 1.084002400291D+02
Symmetry A" KE= 6.553711769868D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.555604 29.201027
2 O -11.271528 16.027411
3 O -1.357905 2.538631
4 O -0.922677 1.500953
5 O -0.691171 1.622911
6 O -0.618193 1.312564
7 O -0.593208 1.662738
8 O -0.502435 1.646449
9 O -0.450362 1.964292
10 V 0.111258 0.344001
11 V 0.150158 0.445922
12 V 0.189660 0.368998
13 V 0.193364 0.384446
14 V 0.238041 0.487786
15 V 0.292952 0.447007
16 V 0.305515 0.449276
17 V 0.460757 1.095027
18 V 0.468722 0.839684
19 V 0.484336 1.358476
20 V 0.499562 0.962016
21 V 0.513185 1.420449
22 V 0.533956 1.193056
23 V 0.568313 1.242182
24 V 0.576387 1.130360
25 V 0.635187 1.313827
26 V 0.676364 0.938478
27 V 0.677728 0.850068
28 V 0.697340 0.862445
29 V 0.820190 0.917824
30 V 0.855411 1.214268
31 V 0.888640 1.240611
32 V 0.893742 1.030723
33 V 0.916080 1.207412
34 V 0.961357 1.522325
35 V 0.986443 1.163411
36 V 0.997826 1.819668
37 V 1.101228 1.515879
38 V 1.102744 1.487326
39 V 1.141710 1.899374
40 V 1.163451 1.490833
41 V 1.172682 1.527714
42 V 1.177549 1.698507
43 V 1.242616 1.976833
44 V 1.442949 1.879845
45 V 1.450828 1.927527
46 V 1.493129 2.079417
47 V 1.535852 1.908304
48 V 1.567805 1.881935
49 V 1.639519 2.164204
50 V 1.700064 2.395304
51 V 1.746453 2.360160
52 V 1.857875 2.512866
53 V 1.931142 2.806984
54 V 1.936739 2.378571
55 V 2.012320 2.285542
56 V 2.039968 2.655378
57 V 2.048089 2.548498
58 V 2.075009 2.583484
59 V 2.112950 2.419049
60 V 2.175070 2.714105
61 V 2.191470 3.079933
62 V 2.243385 2.804424
63 V 2.248156 2.849089
64 V 2.339101 2.588374
65 V 2.347477 2.845336
66 V 2.371575 3.114498
67 V 2.427641 2.873512
68 V 2.438200 2.710649
69 V 2.481443 2.929584
70 V 2.498519 2.796029
71 V 2.544745 3.028136
72 V 2.590849 2.991461
73 V 2.599417 3.043852
74 V 2.633153 3.068519
75 V 2.651873 2.888610
76 V 2.672449 3.134544
77 V 2.811589 3.346313
78 V 2.826225 3.422623
79 V 2.826766 3.599962
80 V 2.878168 3.284465
81 V 2.937939 3.569154
82 V 2.974582 3.432068
83 V 3.027358 3.243182
84 V 3.080901 3.969719
85 V 3.122391 3.316513
86 V 3.162656 3.500576
87 V 3.218378 3.747044
88 V 3.278750 4.014156
89 V 3.322115 3.998309
90 V 3.386547 4.258050
91 V 3.386905 3.722595
92 V 3.473147 4.143646
93 V 3.522783 4.099534
94 V 3.530126 4.019140
95 V 3.572382 3.928459
96 V 3.661559 4.617403
97 V 3.746577 4.747439
98 V 3.772175 4.601181
99 V 3.810397 4.969381
100 V 3.894294 5.070364
101 V 3.978514 5.136979
102 V 4.066561 4.779054
103 V 4.114972 4.821210
104 V 4.218435 4.949455
105 V 4.247660 5.128306
106 V 4.264023 4.884193
107 V 4.407127 5.608185
108 V 4.410875 5.361551
109 V 4.411794 6.441106
110 V 4.521561 5.584737
111 V 4.649316 5.622248
112 V 4.719443 5.662406
113 V 4.941987 5.593358
114 V 4.989947 7.155060
115 V 5.152387 6.021709
116 V 5.380924 6.873646
117 V 5.608228 6.403489
118 V 5.685263 6.350696
119 V 5.717756 6.383259
120 V 5.829436 7.001138
121 V 5.848480 7.125888
122 V 5.940677 6.566328
123 V 5.975737 7.335237
124 V 6.038553 6.584375
125 V 6.125927 6.545672
126 V 6.137160 6.652577
127 V 6.241771 6.497893
128 V 6.304182 7.530058
129 V 6.364459 7.100164
130 V 6.403550 7.113311
131 V 6.412912 7.430322
132 V 6.415871 7.314475
133 V 6.440411 7.090761
134 V 6.479415 7.320829
135 V 6.484848 7.235979
136 V 6.485608 7.182222
137 V 6.511279 7.143522
138 V 6.549512 7.290019
139 V 6.672543 7.558322
140 V 6.677710 7.434345
141 V 6.702327 7.714904
142 V 6.952097 7.957653
143 V 7.019015 8.164146
144 V 7.075709 7.560182
145 V 7.085326 8.764400
146 V 7.131352 8.610925
147 V 7.174145 8.992396
148 V 7.210935 9.109475
149 V 7.254862 8.305717
150 V 7.344194 7.798896
151 V 7.444529 8.224366
152 V 7.543784 8.335323
153 V 7.577174 8.715984
154 V 7.630302 8.354834
155 V 7.673492 8.532132
156 V 7.714355 8.491944
157 V 7.748311 8.400999
158 V 7.814364 8.567005
159 V 7.878687 8.572968
160 V 7.953426 8.783573
161 V 7.958304 8.757258
162 V 7.959926 8.619243
163 V 8.053580 8.732329
164 V 8.128511 8.913253
165 V 8.184220 8.780503
166 V 8.190327 9.684058
167 V 8.234015 8.799468
168 V 8.244675 9.113073
169 V 8.283735 9.014362
170 V 8.386353 10.671929
171 V 8.410688 9.365666
172 V 8.463259 9.039268
173 V 8.550470 9.349575
174 V 8.593164 9.255504
175 V 8.653200 9.521242
176 V 8.678786 9.810492
177 V 8.720236 9.304709
178 V 8.746106 9.420567
179 V 8.769123 9.689891
180 V 8.856097 9.684566
181 V 8.884742 10.136745
182 V 8.941188 10.237788
183 V 8.975611 10.220435
184 V 8.996590 10.013447
185 V 9.157159 9.796195
186 V 9.170556 10.056626
187 V 9.223796 10.112027
188 V 9.255896 9.907418
189 V 9.303512 10.398019
190 V 9.335704 10.172892
191 V 9.416460 10.338584
192 V 9.825246 10.744945
193 V 9.866570 11.110934
194 V 10.033965 11.053342
195 V 10.112189 11.729211
196 V 10.135330 11.317805
197 V 10.205224 12.834073
198 V 10.292466 11.269615
199 V 10.366089 11.648462
200 V 10.434651 12.404740
201 V 10.454682 12.482331
202 V 10.502302 11.958004
203 V 10.514169 11.505367
204 V 10.684221 11.873440
205 V 10.769651 12.793996
206 V 10.921861 15.745822
207 V 11.004699 12.773642
208 V 11.058586 12.621381
209 V 11.274896 14.047692
210 V 11.480469 13.463811
211 V 11.609524 16.568408
212 V 11.678181 15.554929
213 V 11.905017 14.025608
214 V 11.994679 14.101799
215 V 12.027455 14.045937
216 V 12.369448 15.597904
217 V 12.381931 15.109451
218 V 12.526260 14.904051
219 V 12.654639 15.627658
220 V 12.753704 15.580486
221 V 12.901900 15.604844
222 V 12.978983 16.197596
223 V 13.190838 17.135405
224 V 13.501625 17.558190
225 V 14.464789 17.580021
226 V 14.471306 18.790247
227 V 14.653624 18.289449
228 V 16.705421 21.294962
229 V 26.739576 57.959059
230 V 44.029138 103.999239
Total kinetic energy from orbitals= 1.149539517990D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Mar 30 09:20:31 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H4O1\LOOS\30-Mar-2019\0
\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1,
1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1.
,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.10
037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF=
-115.0983982\MP2=-115.5580856\MP3=-115.5695062\PUHF=-115.0983982\PMP2-
0=-115.5580856\MP4SDQ=-115.5726314\CCSD=-115.5720859\CCSD(T)=-115.5888
081\RMSD=5.643e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
Luck is a matter of preparation meeting opportunity.
-- Oprah Winfrey
Job cpu time: 0 days 0 hours 55 minutes 57.0 seconds.
File lengths (MBytes): RWF= 3250 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 09:20:31 2019.
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