29586 lines
2.0 MiB
29586 lines
2.0 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=H3CSH.inp
|
|
Output=H3CSH.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-59851.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 59852.
|
|
|
|
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
|
|
|
|
|
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---------------------------------------------------------------
|
|
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.
|
|
---------------------------------------------------------------
|
|
|
|
|
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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,
|
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
|
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******************************************
|
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
1-Apr-2019
|
|
******************************************
|
|
-------------------------------------------------------------
|
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
|
-------------------------------------------------------------
|
|
1/38=1/1;
|
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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=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
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99/5=1,9=1/99;
|
|
Leave Link 1 at Mon Apr 1 03:01:13 2019, MaxMem= 0 cpu: 0.0
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
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--
|
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G2
|
|
--
|
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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C
|
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S 1 CS
|
|
H 2 SH 1 CSH
|
|
H 1 CHA 2 HACS 3 180. 0
|
|
X 1 1. 2 XCS 3 0. 0
|
|
H 1 CHB 5 HALF 2 90. 0
|
|
H 1 CHB 5 HALF 2 -90. 0
|
|
Variables:
|
|
CS 1.82939
|
|
SH 1.34584
|
|
CHA 1.0914
|
|
CHB 1.0907
|
|
CSH 97.10359
|
|
HACS 106.02326
|
|
XCS 129.48465
|
|
HALF 55.21416
|
|
|
|
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 32 1 1 1 1
|
|
AtmWgt= 12.0000000 31.9720718 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
|
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AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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|
Leave Link 101 at Mon Apr 1 03:01:13 2019, MaxMem= 33554432 cpu: 0.1
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|
(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 16 0 0.000000 0.000000 1.829390
|
|
3 1 0 1.335512 0.000000 1.995822
|
|
4 1 0 -1.048998 0.000000 -0.301256
|
|
5 1 0 0.480253 0.895780 -0.395674
|
|
6 1 0 0.480253 -0.895780 -0.395674
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 S 1.829390 0.000000
|
|
3 H 2.401437 1.345843 0.000000
|
|
4 H 1.091399 2.374879 3.310960 0.000000
|
|
5 H 1.090698 2.446217 2.693166 1.774808 0.000000
|
|
6 H 1.090698 2.446217 2.693166 1.774808 1.791560
|
|
6
|
|
6 H 0.000000
|
|
Stoichiometry CH4S
|
|
Framework group CS[SG(CH2S),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 -0.047962 1.160518 0.000000
|
|
2 16 0 -0.047962 -0.668872 0.000000
|
|
3 1 0 1.287550 -0.835304 0.000000
|
|
4 1 0 -1.096960 1.461774 0.000000
|
|
5 1 0 0.432291 1.556192 0.895780
|
|
6 1 0 0.432291 1.556192 -0.895780
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
|
|
Leave Link 202 at Mon Apr 1 03:01:13 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: 17 primitive shells out of 148 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 8 bf 1 - 1 -0.090635670085 2.193060453655 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 -0.090635670085 2.193060453655 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 -0.090635670085 2.193060453655 0.000000000000
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 -0.090635670085 2.193060453655 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 -0.090635670085 2.193060453655 0.000000000000
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 -0.090635670085 2.193060453655 0.000000000000
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 -0.090635670085 2.193060453655 0.000000000000
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 -0.090635670085 2.193060453655 0.000000000000
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 -0.090635670085 2.193060453655 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 -0.090635670085 2.193060453655 0.000000000000
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 -0.090635670085 2.193060453655 0.000000000000
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 -0.090635670085 2.193060453655 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 -0.090635670085 2.193060453655 0.000000000000
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom S2 Shell 16 S 11 bf 56 - 56 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.7278000000D+06 0.2359232536D-04
|
|
0.1090000000D+06 0.1834208777D-03
|
|
0.2480000000D+05 0.9639684486D-03
|
|
0.7014000000D+04 0.4064016559D-02
|
|
0.2278000000D+04 0.1469206641D-01
|
|
0.8147000000D+03 0.4648841030D-01
|
|
0.3134000000D+03 0.1254345398D+00
|
|
0.1277000000D+03 0.2681680024D+00
|
|
0.5448000000D+02 0.3840252350D+00
|
|
0.2385000000D+02 0.2642471702D+00
|
|
0.9428000000D+01 0.4523843406D-01
|
|
Atom S2 Shell 17 S 8 bf 57 - 57 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.2278000000D+04 -0.7348091724D-04
|
|
0.8147000000D+03 -0.8105353958D-03
|
|
0.3134000000D+03 -0.6238046038D-02
|
|
0.1277000000D+03 -0.3405802408D-01
|
|
0.5448000000D+02 -0.1289223207D+00
|
|
0.2385000000D+02 -0.2039321135D+00
|
|
0.9428000000D+01 0.2986924561D+00
|
|
0.4290000000D+01 0.8895985323D+00
|
|
Atom S2 Shell 18 S 8 bf 58 - 58 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.2278000000D+04 0.1143530540D-04
|
|
0.8147000000D+03 -0.3176882150D-04
|
|
0.1277000000D+03 -0.9442977432D-03
|
|
0.5448000000D+02 -0.3515610549D-03
|
|
0.2385000000D+02 -0.3290760477D-03
|
|
0.9428000000D+01 0.1287512056D-02
|
|
0.4290000000D+01 -0.2566139864D+00
|
|
0.1909000000D+01 -0.7658621054D+00
|
|
Atom S2 Shell 19 S 1 bf 59 - 59 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.6270000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 20 S 1 bf 60 - 60 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.2873000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 21 S 1 bf 61 - 61 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.1172000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 22 P 7 bf 62 - 64 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.1546000000D+04 0.4554107473D-03
|
|
0.3664000000D+03 0.3866109169D-02
|
|
0.1184000000D+03 0.2063926917D-01
|
|
0.4453000000D+02 0.7739488471D-01
|
|
0.1838000000D+02 0.2136928976D+00
|
|
0.7965000000D+01 0.3825741159D+00
|
|
0.3541000000D+01 0.4610569675D+00
|
|
Atom S2 Shell 23 P 7 bf 65 - 67 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.1546000000D+04 -0.3009198936D-04
|
|
0.1184000000D+03 -0.2693840765D-02
|
|
0.4453000000D+02 -0.1158360920D-01
|
|
0.1838000000D+02 -0.9550844170D-01
|
|
0.7965000000D+01 -0.1829449776D+00
|
|
0.3541000000D+01 -0.6013937547D+00
|
|
0.1591000000D+01 0.1435924219D+01
|
|
Atom S2 Shell 24 P 1 bf 68 - 70 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.6205000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 25 P 1 bf 71 - 73 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.2420000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 26 P 1 bf 74 - 76 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.9014000000D-01 0.1000000000D+01
|
|
Atom S2 Shell 27 D 1 bf 77 - 81 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.2030000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 28 D 1 bf 82 - 86 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.5040000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 29 D 1 bf 87 - 91 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.1250000000D+01 0.1000000000D+01
|
|
Atom S2 Shell 30 F 1 bf 92 - 98 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.3350000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 31 F 1 bf 99 - 105 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.8690000000D+00 0.1000000000D+01
|
|
Atom S2 Shell 32 G 1 bf 106 - 114 -0.090635670085 -1.263985693276 0.000000000000
|
|
0.6830000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 3 bf 115 - 115 2.433116402610 -1.578496271018 0.000000000000
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 34 S 1 bf 116 - 116 2.433116402610 -1.578496271018 0.000000000000
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 S 1 bf 117 - 117 2.433116402610 -1.578496271018 0.000000000000
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 36 S 1 bf 118 - 118 2.433116402610 -1.578496271018 0.000000000000
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 119 - 121 2.433116402610 -1.578496271018 0.000000000000
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 38 P 1 bf 122 - 124 2.433116402610 -1.578496271018 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 39 P 1 bf 125 - 127 2.433116402610 -1.578496271018 0.000000000000
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 D 1 bf 128 - 132 2.433116402610 -1.578496271018 0.000000000000
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 41 D 1 bf 133 - 137 2.433116402610 -1.578496271018 0.000000000000
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 F 1 bf 138 - 144 2.433116402610 -1.578496271018 0.000000000000
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 43 S 3 bf 145 - 145 -2.072954395657 2.762352079608 0.000000000000
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 44 S 1 bf 146 - 146 -2.072954395657 2.762352079608 0.000000000000
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 S 1 bf 147 - 147 -2.072954395657 2.762352079608 0.000000000000
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 46 S 1 bf 148 - 148 -2.072954395657 2.762352079608 0.000000000000
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 149 - 151 -2.072954395657 2.762352079608 0.000000000000
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 48 P 1 bf 152 - 154 -2.072954395657 2.762352079608 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 49 P 1 bf 155 - 157 -2.072954395657 2.762352079608 0.000000000000
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 D 1 bf 158 - 162 -2.072954395657 2.762352079608 0.000000000000
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 51 D 1 bf 163 - 167 -2.072954395657 2.762352079608 0.000000000000
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 52 F 1 bf 168 - 174 -2.072954395657 2.762352079608 0.000000000000
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 53 S 3 bf 175 - 175 0.816911367463 2.940776280946 1.692778433249
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 54 S 1 bf 176 - 176 0.816911367463 2.940776280946 1.692778433249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 55 S 1 bf 177 - 177 0.816911367463 2.940776280946 1.692778433249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 56 S 1 bf 178 - 178 0.816911367463 2.940776280946 1.692778433249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 57 P 1 bf 179 - 181 0.816911367463 2.940776280946 1.692778433249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 58 P 1 bf 182 - 184 0.816911367463 2.940776280946 1.692778433249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 59 P 1 bf 185 - 187 0.816911367463 2.940776280946 1.692778433249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 60 D 1 bf 188 - 192 0.816911367463 2.940776280946 1.692778433249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 61 D 1 bf 193 - 197 0.816911367463 2.940776280946 1.692778433249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 62 F 1 bf 198 - 204 0.816911367463 2.940776280946 1.692778433249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 63 S 3 bf 205 - 205 0.816911367463 2.940776280946 -1.692778433249
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H6 Shell 64 S 1 bf 206 - 206 0.816911367463 2.940776280946 -1.692778433249
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 65 S 1 bf 207 - 207 0.816911367463 2.940776280946 -1.692778433249
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 66 S 1 bf 208 - 208 0.816911367463 2.940776280946 -1.692778433249
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 67 P 1 bf 209 - 211 0.816911367463 2.940776280946 -1.692778433249
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 68 P 1 bf 212 - 214 0.816911367463 2.940776280946 -1.692778433249
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 69 P 1 bf 215 - 217 0.816911367463 2.940776280946 -1.692778433249
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 70 D 1 bf 218 - 222 0.816911367463 2.940776280946 -1.692778433249
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 71 D 1 bf 223 - 227 0.816911367463 2.940776280946 -1.692778433249
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 72 F 1 bf 228 - 234 0.816911367463 2.940776280946 -1.692778433249
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 178 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 106 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 143 symmetry adapted basis functions of A' symmetry.
|
|
There are 91 symmetry adapted basis functions of A" symmetry.
|
|
234 basis functions, 371 primitive gaussians, 284 cartesian basis functions
|
|
13 alpha electrons 13 beta electrons
|
|
nuclear repulsion energy 56.0459244567 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 Mon Apr 1 03:01:13 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= 234 RedAO= T EigKep= 2.02D-04 NBF= 143 91
|
|
NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91
|
|
Leave Link 302 at Mon Apr 1 03:01:13 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Apr 1 03:01:13 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 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= -437.534639604106
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A") (A') (A") (A') (A') (A') (A") (A")
|
|
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A') (A') (A") (A') (A") (A") (A')
|
|
(A') (A') (A") (A') (A") (A") (A') (A') (A') (A")
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A")
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
|
|
(A") (A') (A") (A") (A') (A') (A') (A") (A') (A")
|
|
(A') (A") (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (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 Mon Apr 1 03:01:14 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= 264554 IEndB= 264554 NGot= 33554432 MDV= 33387459
|
|
LenX= 33387459 LenY= 33306362
|
|
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= -437.641303257680
|
|
DIIS: error= 3.40D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -437.641303257680 IErMin= 1 ErrMin= 3.40D-02
|
|
ErrMax= 3.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 2.75D-01
|
|
IDIUse=3 WtCom= 6.60D-01 WtEn= 3.40D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.564 Goal= None Shift= 0.000
|
|
GapD= 0.564 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.07D-03 MaxDP=4.09D-02 OVMax= 1.32D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.06D-03 CP: 9.88D-01
|
|
E= -437.740764711199 Delta-E= -0.099461453519 Rises=F Damp=F
|
|
DIIS: error= 1.51D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -437.740764711199 IErMin= 2 ErrMin= 1.51D-02
|
|
ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 2.75D-01
|
|
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
|
|
Coeff-Com: 0.160D+00 0.840D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.136D+00 0.864D+00
|
|
Gap= 0.469 Goal= None Shift= 0.000
|
|
RMSDP=4.05D-04 MaxDP=2.21D-02 DE=-9.95D-02 OVMax= 5.27D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.94D-04 CP: 9.91D-01 7.40D-01
|
|
E= -437.761101109292 Delta-E= -0.020336398093 Rises=F Damp=F
|
|
DIIS: error= 4.29D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -437.761101109292 IErMin= 3 ErrMin= 4.29D-03
|
|
ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.43D-02
|
|
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02
|
|
Coeff-Com: -0.137D-01 0.215D+00 0.799D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.132D-01 0.206D+00 0.807D+00
|
|
Gap= 0.461 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-04 MaxDP=5.85D-03 DE=-2.03D-02 OVMax= 1.58D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 5.85D-05 CP: 9.90D-01 8.23D-01 8.25D-01
|
|
E= -437.763544400044 Delta-E= -0.002443290752 Rises=F Damp=F
|
|
DIIS: error= 5.28D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -437.763544400044 IErMin= 4 ErrMin= 5.28D-04
|
|
ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.43D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
|
|
Coeff-Com: -0.137D-02-0.365D-01-0.428D-01 0.108D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.136D-02-0.363D-01-0.425D-01 0.108D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=2.51D-05 MaxDP=9.29D-04 DE=-2.44D-03 OVMax= 2.73D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 1.50D-05 CP: 9.90D-01 8.28D-01 8.75D-01 1.22D+00
|
|
E= -437.763597488821 Delta-E= -0.000053088777 Rises=F Damp=F
|
|
DIIS: error= 1.45D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -437.763597488821 IErMin= 5 ErrMin= 1.45D-04
|
|
ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.76D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03
|
|
Coeff-Com: 0.692D-03-0.950D-02-0.395D-01-0.129D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.691D-03-0.949D-02-0.394D-01-0.129D+00 0.118D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-05 MaxDP=3.11D-04 DE=-5.31D-05 OVMax= 9.93D-04
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 3.12D-06 CP: 9.90D-01 8.30D-01 8.85D-01 1.35D+00 1.33D+00
|
|
E= -437.763602777069 Delta-E= -0.000005288248 Rises=F Damp=F
|
|
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -437.763602777069 IErMin= 6 ErrMin= 3.17D-05
|
|
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.85D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01
|
|
Coeff: 0.129D-03 0.181D-02 0.267D-02-0.411D-01-0.784D-01 0.111D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=2.84D-06 MaxDP=1.05D-04 DE=-5.29D-06 OVMax= 2.38D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -437.763602497710 Delta-E= 0.000000279359 Rises=F Damp=F
|
|
DIIS: error= 8.67D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -437.763602497710 IErMin= 1 ErrMin= 8.67D-06
|
|
ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=2.84D-06 MaxDP=1.05D-04 DE= 2.79D-07 OVMax= 5.33D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.10D-06 CP: 1.00D+00
|
|
E= -437.763602514324 Delta-E= -0.000000016614 Rises=F Damp=F
|
|
DIIS: error= 3.65D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -437.763602514324 IErMin= 2 ErrMin= 3.65D-06
|
|
ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.150D+00 0.115D+01
|
|
Coeff: -0.150D+00 0.115D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=3.68D-07 MaxDP=1.49D-05 DE=-1.66D-08 OVMax= 2.94D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 2.05D-07 CP: 1.00D+00 1.28D+00
|
|
E= -437.763602518338 Delta-E= -0.000000004014 Rises=F Damp=F
|
|
DIIS: error= 1.21D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -437.763602518338 IErMin= 3 ErrMin= 1.21D-06
|
|
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-10 BMatP= 1.09D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.105D-01-0.550D+00 0.156D+01
|
|
Coeff: -0.105D-01-0.550D+00 0.156D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=2.11D-07 MaxDP=8.53D-06 DE=-4.01D-09 OVMax= 2.11D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 3.05D-08 CP: 1.00D+00 1.42D+00 1.65D+00
|
|
E= -437.763602519183 Delta-E= -0.000000000845 Rises=F Damp=F
|
|
DIIS: error= 2.26D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -437.763602519183 IErMin= 4 ErrMin= 2.26D-07
|
|
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-12 BMatP= 1.84D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.581D-02-0.112D+00 0.165D+00 0.941D+00
|
|
Coeff: 0.581D-02-0.112D+00 0.165D+00 0.941D+00
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-08 MaxDP=6.00D-07 DE=-8.45D-10 OVMax= 2.51D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 7.83D-09 CP: 1.00D+00 1.43D+00 1.71D+00 1.18D+00
|
|
E= -437.763602519200 Delta-E= -0.000000000016 Rises=F Damp=F
|
|
DIIS: error= 7.70D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -437.763602519200 IErMin= 5 ErrMin= 7.70D-08
|
|
ErrMax= 7.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 5.13D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01
|
|
Coeff: -0.611D-03 0.688D-01-0.156D+00-0.247D+00 0.133D+01
|
|
Gap= 0.460 Goal= None Shift= 0.000
|
|
RMSDP=5.74D-09 MaxDP=1.92D-07 DE=-1.64D-11 OVMax= 8.08D-07
|
|
|
|
SCF Done: E(ROHF) = -437.763602519 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.57D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.376698475016D+02 PE=-1.152279410325D+03 EE= 2.208000358473D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 03:03:45 2019, MaxMem= 33554432 cpu: 150.9
|
|
(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= 7.28D+05 ExpMxC= 2.28D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.24D-05
|
|
Largest core mixing into a valence orbital is 5.56D-06
|
|
Largest valence mixing into a core orbital is 1.24D-05
|
|
Largest core mixing into a valence orbital is 5.56D-06
|
|
Range of M.O.s used for correlation: 2 234
|
|
NBasis= 234 NAE= 13 NBE= 13 NFC= 1 NFV= 0
|
|
NROrb= 233 NOA= 12 NOB= 12 NVA= 221 NVB= 221
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.20598304D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.20598304D+02
|
|
|
|
Singles contribution to E2= -0.4175096681D-13
|
|
Leave Link 801 at Mon Apr 1 03:04:01 2019, MaxMem= 33554432 cpu: 16.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 12 LenV= 31790159
|
|
LASXX= 36807768 LTotXX= 36807768 LenRXX= 74227332
|
|
LTotAB= 37419564 MaxLAS= 90730200 LenRXY= 0
|
|
NonZer= 111035100 LenScr= 168689664 LnRSAI= 90730200
|
|
LnScr1= 138412032 LExtra= 0 Total= 472059228
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 12.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 12 LenV= 31790159
|
|
LASXX= 36807768 LTotXX= 36807768 LenRXX= 70457664
|
|
LTotAB= 33649896 MaxLAS= 90730200 LenRXY= 0
|
|
NonZer= 107265432 LenScr= 162922496 LnRSAI= 90730200
|
|
LnScr1= 138412032 LExtra= 0 Total= 462522392
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 12.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1643818761D-01 E2= -0.5108346370D-01
|
|
alpha-beta T2 = 0.1077115301D+00 E2= -0.3752770419D+00
|
|
beta-beta T2 = 0.1643818761D-01 E2= -0.5108346370D-01
|
|
ANorm= 0.1067983102D+01
|
|
E2 = -0.4774439693D+00 EUMP2 = -0.43824104648854D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.43776360252D+03 E(PMP2)= -0.43824104649D+03
|
|
Leave Link 804 at Mon Apr 1 03:06:51 2019, MaxMem= 33554432 cpu: 157.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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 535146821 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 210 IRICut= 262 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= 210 NMatS0= 0 NMatT0= 105 NMatD0= 210 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
MP4(R+Q)= 0.41043392D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2700829D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4658719071
|
|
E3= -0.29183885D-01 EROMP3= -0.43827023037D+03
|
|
E4(SDQ)= -0.67783569D-03 ROMP4(SDQ)= -0.43827090821D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.46558446 E(Corr)= -438.22918698
|
|
NORM(A)= 0.10633912D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 5.1255313D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4744651160
|
|
DE(Corr)= -0.49429189 E(CORR)= -438.25789441 Delta=-2.87D-02
|
|
NORM(A)= 0.10665397D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 3.9278714D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4928164903
|
|
DE(Corr)= -0.49726348 E(CORR)= -438.26086600 Delta=-2.97D-03
|
|
NORM(A)= 0.10744433D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 1.8630836D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5069887885
|
|
DE(Corr)= -0.50215330 E(CORR)= -438.26575582 Delta=-4.89D-03
|
|
NORM(A)= 0.10822739D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 1.2322944D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5070942593
|
|
DE(Corr)= -0.50679944 E(CORR)= -438.27040196 Delta=-4.65D-03
|
|
NORM(A)= 0.10824585D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 5.6009596D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5067342183
|
|
DE(Corr)= -0.50683812 E(CORR)= -438.27044064 Delta=-3.87D-05
|
|
NORM(A)= 0.10822778D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 8.8635388D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5067311340
|
|
DE(Corr)= -0.50673075 E(CORR)= -438.27033327 Delta= 1.07D-04
|
|
NORM(A)= 0.10822816D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 3.4210439D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5067322282
|
|
DE(Corr)= -0.50673340 E(CORR)= -438.27033592 Delta=-2.65D-06
|
|
NORM(A)= 0.10822810D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 1.0798641D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5067320089
|
|
DE(Corr)= -0.50673155 E(CORR)= -438.27033406 Delta= 1.86D-06
|
|
NORM(A)= 0.10822811D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 3.8445865D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5067318392
|
|
DE(Corr)= -0.50673182 E(CORR)= -438.27033434 Delta=-2.73D-07
|
|
NORM(A)= 0.10822811D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 1.3140727D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5067318325
|
|
DE(Corr)= -0.50673180 E(CORR)= -438.27033432 Delta= 2.20D-08
|
|
NORM(A)= 0.10822811D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 210
|
|
NAB= 144 NAA= 66 NBB= 66 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 105 NRAA= 0 NRBB= 0 NR= 210.
|
|
DD1Dir: Pass 2 NRAB= 39 NRAA= 66 NRBB= 66 NR= 210.
|
|
Norm of the A-vectors is 5.1450390D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5067318368
|
|
DE(Corr)= -0.50673183 E(CORR)= -438.27033435 Delta=-3.62D-08
|
|
NORM(A)= 0.10822812D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.62D-08 Conv= 1.00D-07 ErrA1= 5.15D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.31D-02
|
|
Time for triples= 6630.78 seconds.
|
|
T4(CCSD)= -0.19667760D-01
|
|
T5(CCSD)= 0.41359927D-03
|
|
CCSD(T)= -0.43828958851D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 06:52:31 2019, MaxMem= 33554432 cpu: 9500.4
|
|
(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') (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 -- -91.95137 -11.25891 -8.95334 -6.63495 -6.63402
|
|
Alpha occ. eigenvalues -- -6.63307 -1.03327 -0.86609 -0.60618 -0.59120
|
|
Alpha occ. eigenvalues -- -0.52649 -0.45843 -0.35741
|
|
Alpha virt. eigenvalues -- 0.10234 0.13522 0.17738 0.17753 0.18657
|
|
Alpha virt. eigenvalues -- 0.26950 0.28145 0.29495 0.30143 0.33587
|
|
Alpha virt. eigenvalues -- 0.33846 0.39559 0.41785 0.44192 0.45696
|
|
Alpha virt. eigenvalues -- 0.47632 0.50991 0.51943 0.53559 0.64327
|
|
Alpha virt. eigenvalues -- 0.68610 0.74643 0.75854 0.77825 0.78399
|
|
Alpha virt. eigenvalues -- 0.84322 0.86134 0.86585 0.86991 0.89822
|
|
Alpha virt. eigenvalues -- 0.96735 0.97284 0.97658 1.06101 1.09747
|
|
Alpha virt. eigenvalues -- 1.12366 1.12746 1.14730 1.16087 1.29422
|
|
Alpha virt. eigenvalues -- 1.30416 1.34666 1.35051 1.37965 1.39525
|
|
Alpha virt. eigenvalues -- 1.42483 1.44731 1.47168 1.47833 1.52927
|
|
Alpha virt. eigenvalues -- 1.53118 1.57472 1.59991 1.69960 1.78678
|
|
Alpha virt. eigenvalues -- 1.80893 1.84754 1.91802 1.98942 1.99819
|
|
Alpha virt. eigenvalues -- 2.01807 2.02446 2.08963 2.11938 2.18340
|
|
Alpha virt. eigenvalues -- 2.19309 2.24539 2.25218 2.31124 2.33081
|
|
Alpha virt. eigenvalues -- 2.36025 2.42613 2.45869 2.46533 2.47603
|
|
Alpha virt. eigenvalues -- 2.50018 2.50106 2.60688 2.63846 2.66003
|
|
Alpha virt. eigenvalues -- 2.67650 2.69562 2.72838 2.76757 2.84806
|
|
Alpha virt. eigenvalues -- 2.86642 2.93735 2.94244 2.97972 3.00700
|
|
Alpha virt. eigenvalues -- 3.02982 3.08706 3.09240 3.24178 3.28191
|
|
Alpha virt. eigenvalues -- 3.29528 3.30479 3.35459 3.39997 3.42879
|
|
Alpha virt. eigenvalues -- 3.47146 3.47985 3.50237 3.50417 3.53222
|
|
Alpha virt. eigenvalues -- 3.58941 3.62814 3.69174 3.71191 3.73687
|
|
Alpha virt. eigenvalues -- 3.76485 3.80294 3.84565 3.86440 3.87469
|
|
Alpha virt. eigenvalues -- 3.94552 3.99194 4.00713 4.04191 4.15086
|
|
Alpha virt. eigenvalues -- 4.16364 4.17553 4.25208 4.26546 4.38819
|
|
Alpha virt. eigenvalues -- 4.49756 4.56348 4.63171 5.55651 5.59973
|
|
Alpha virt. eigenvalues -- 5.66797 5.69968 5.71057 5.78895 5.80158
|
|
Alpha virt. eigenvalues -- 5.86387 6.06625 6.10623 6.13046 6.13454
|
|
Alpha virt. eigenvalues -- 6.20048 6.22012 6.22370 6.26272 6.38725
|
|
Alpha virt. eigenvalues -- 6.42775 6.43878 6.44623 6.45580 6.46218
|
|
Alpha virt. eigenvalues -- 6.50637 6.51064 6.53012 6.62367 6.68637
|
|
Alpha virt. eigenvalues -- 6.68766 6.70141 6.78401 6.95606 7.01373
|
|
Alpha virt. eigenvalues -- 7.02010 7.04727 7.16829 7.17414 7.23570
|
|
Alpha virt. eigenvalues -- 7.23980 7.34226 7.37281 7.58968 7.62169
|
|
Alpha virt. eigenvalues -- 7.63032 7.72873 7.74508 7.88434 7.95025
|
|
Alpha virt. eigenvalues -- 7.96067 7.98813 8.02140 8.08605 8.12465
|
|
Alpha virt. eigenvalues -- 8.14935 8.26546 8.27316 8.29573 8.33414
|
|
Alpha virt. eigenvalues -- 8.36716 8.40101 8.56800 8.64071 8.66741
|
|
Alpha virt. eigenvalues -- 8.69292 8.70326 8.72148 8.74594 8.84787
|
|
Alpha virt. eigenvalues -- 8.87624 8.94240 8.96870 8.99752 9.08831
|
|
Alpha virt. eigenvalues -- 9.18647 9.21567 9.22426 9.41193 9.43284
|
|
Alpha virt. eigenvalues -- 9.49498 10.16429 10.17218 10.20526 10.35534
|
|
Alpha virt. eigenvalues -- 10.37681 10.56742 10.62352 10.63111 10.71442
|
|
Alpha virt. eigenvalues -- 10.89862 11.41804 12.77909 12.78554 19.80307
|
|
Alpha virt. eigenvalues -- 26.81778
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -91.95137 -11.25891 -8.95334 -6.63495 -6.63402
|
|
1 1 C 1S 0.00000 0.62653 0.00009 0.00008 -0.00009
|
|
2 2S 0.00001 -0.40710 -0.00003 -0.00003 0.00007
|
|
3 3S 0.00005 0.01999 0.00040 0.00053 -0.00025
|
|
4 4S -0.00002 -0.00843 -0.00046 -0.00156 0.00099
|
|
5 5S 0.00001 -0.00098 0.00074 -0.00091 0.00088
|
|
6 6PX 0.00000 -0.00001 0.00001 0.00001 0.00002
|
|
7 6PY 0.00000 -0.00067 0.00005 0.00005 -0.00006
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00001 -0.00001 -0.00005 -0.00005 -0.00004
|
|
10 7PY -0.00002 0.00039 -0.00001 -0.00006 -0.00001
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00005 0.00009 -0.00033 -0.00008 0.00044
|
|
13 8PY 0.00034 -0.00018 0.00216 0.00153 -0.00131
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00001 -0.00001 -0.00003 -0.00010 -0.00019
|
|
16 9PY 0.00004 -0.00002 0.00004 0.00036 -0.00045
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00001 -0.00001 -0.00004 0.00001
|
|
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 -0.00001 -0.00005 0.00003
|
|
22 10D-2 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
23 11D 0 0.00001 0.00013 0.00007 0.00017 -0.00006
|
|
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 0.00003 0.00018 0.00021 0.00023 -0.00022
|
|
27 11D-2 -0.00001 0.00003 -0.00004 0.00001 0.00000
|
|
28 12D 0 0.00004 -0.00013 0.00025 0.00038 -0.00013
|
|
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 0.00007 -0.00007 0.00048 0.00039 -0.00043
|
|
32 12D-2 -0.00001 -0.00004 -0.00026 -0.00018 -0.00027
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00021 0.00001 -0.00001 0.00002
|
|
35 13F-1 0.00000 0.00015 -0.00001 -0.00001 0.00002
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 -0.00008 0.00000 0.00000 0.00003
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|
39 13F-3 0.00000 0.00016 -0.00001 -0.00001 0.00002
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 14F+1 -0.00001 -0.00010 -0.00014 -0.00010 -0.00007
|
|
42 14F-1 0.00001 -0.00010 -0.00004 -0.00011 0.00015
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00003 -0.00003 -0.00003 -0.00028
|
|
46 14F-3 0.00001 -0.00013 -0.00001 -0.00029 0.00007
|
|
47 15G 0 0.00000 -0.00001 -0.00002 -0.00004 0.00002
|
|
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 0.00000 -0.00002 -0.00003 -0.00006 0.00003
|
|
51 15G-2 0.00001 0.00007 0.00001 -0.00001 0.00002
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00003 -0.00007 0.00007
|
|
55 15G-4 0.00000 -0.00003 0.00000 0.00002 0.00006
|
|
56 2 S 1S 1.00032 -0.00001 0.27700 0.00019 0.00157
|
|
57 2S -0.00511 -0.00002 -0.47208 -0.00045 -0.00362
|
|
58 3S -0.00297 -0.00004 0.56317 0.00045 0.00337
|
|
59 4S -0.00116 -0.00037 -0.04218 0.00040 0.00212
|
|
60 5S 0.00081 0.00046 0.01202 -0.00048 -0.00102
|
|
61 6S 0.00011 0.00046 -0.00065 0.00021 -0.00150
|
|
62 7PX 0.00006 0.00000 -0.00386 0.75099 0.62426
|
|
63 7PY 0.00005 -0.00006 -0.00365 -0.62413 0.75113
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 -0.00107 0.09210 0.07600
|
|
66 8PY -0.00001 0.00000 -0.00092 -0.07673 0.09173
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX -0.00010 0.00002 -0.00020 0.01193 0.00990
|
|
69 9PY -0.00006 -0.00003 -0.00040 -0.00994 0.01177
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00022 -0.00043 0.00290 -0.00219 -0.00093
|
|
72 10PY 0.00025 0.00127 0.00122 0.00195 -0.00165
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00001 -0.00009 0.00011 -0.00012 0.00017
|
|
75 11PY 0.00001 0.00022 -0.00032 0.00019 -0.00023
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 12D 0 -0.00011 -0.00015 -0.00068 0.00006 0.00037
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78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 12D+2 0.00000 -0.00063 0.00055 -0.00107 0.00028
|
|
81 12D-2 -0.00003 0.00004 -0.00029 0.00004 0.00016
|
|
82 13D 0 -0.00003 -0.00013 -0.00109 0.00003 0.00020
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 13D+2 -0.00004 -0.00034 0.00021 -0.00089 0.00011
|
|
86 13D-2 0.00000 0.00002 -0.00042 -0.00009 -0.00125
|
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87 14D 0 0.00001 0.00002 0.00098 -0.00007 -0.00051
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|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00001 0.00004 0.00004 0.00104 -0.00002
|
|
91 14D-2 0.00000 0.00000 0.00039 0.00016 0.00146
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 15F+1 -0.00003 0.00002 -0.00029 0.00041 0.00018
|
|
94 15F-1 -0.00004 -0.00015 -0.00012 -0.00035 0.00033
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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97 15F+3 0.00004 -0.00006 0.00042 -0.00019 -0.00004
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|
98 15F-3 -0.00006 -0.00018 -0.00037 -0.00014 0.00009
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|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 16F+1 0.00001 0.00001 -0.00001 -0.00031 -0.00023
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101 16F-1 0.00000 -0.00003 0.00002 0.00025 -0.00024
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102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 16F+3 -0.00002 -0.00001 0.00001 -0.00007 0.00018
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|
105 16F-3 0.00001 -0.00003 0.00001 -0.00013 -0.00021
|
|
106 17G 0 0.00001 0.00001 0.00006 0.00000 -0.00001
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107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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109 17G+2 0.00001 0.00002 -0.00003 0.00008 -0.00003
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110 17G-2 0.00000 -0.00001 0.00004 0.00002 0.00006
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111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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113 17G+4 0.00001 0.00002 0.00008 -0.00001 -0.00002
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|
114 17G-4 0.00000 0.00000 -0.00003 -0.00002 -0.00004
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|
115 3 H 1S -0.00001 0.00000 -0.00002 0.00008 0.00009
|
|
116 2S -0.00001 -0.00003 -0.00045 0.00061 0.00021
|
|
117 3S -0.00024 0.00066 -0.00404 0.00238 0.00055
|
|
118 4S 0.00000 0.00005 0.00004 0.00013 -0.00001
|
|
119 5PX 0.00001 0.00001 -0.00006 -0.00010 -0.00009
|
|
120 5PY 0.00000 0.00000 0.00000 -0.00001 -0.00003
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|
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 6PX -0.00002 -0.00004 0.00051 -0.00035 0.00006
|
|
123 6PY 0.00000 0.00000 -0.00004 0.00008 0.00022
|
|
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 7PX 0.00009 -0.00028 0.00179 -0.00088 -0.00015
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|
126 7PY -0.00001 0.00005 -0.00021 0.00017 0.00017
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|
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
128 8D 0 0.00000 0.00000 0.00001 -0.00006 -0.00002
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129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 8D+2 0.00000 0.00000 -0.00002 0.00011 0.00004
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132 8D-2 0.00000 0.00000 0.00000 -0.00001 -0.00002
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133 9D 0 -0.00001 -0.00002 0.00015 -0.00004 0.00002
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134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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135 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 9D+2 0.00003 0.00005 -0.00022 0.00004 -0.00014
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137 9D-2 0.00000 -0.00002 0.00003 -0.00010 -0.00023
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138 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+1 0.00001 0.00000 -0.00003 -0.00002 -0.00001
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140 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
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141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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143 10F+3 -0.00002 -0.00001 0.00003 0.00001 0.00004
|
|
144 10F-3 0.00001 0.00000 0.00000 0.00001 0.00005
|
|
145 4 H 1S 0.00000 0.00011 -0.00001 -0.00002 0.00000
|
|
146 2S 0.00000 0.00026 0.00009 0.00022 -0.00006
|
|
147 3S -0.00016 0.00181 -0.00114 -0.00029 0.00040
|
|
148 4S -0.00002 0.00003 -0.00004 -0.00007 -0.00004
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149 5PX 0.00000 0.00004 0.00002 0.00001 -0.00001
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150 5PY 0.00001 0.00000 0.00003 -0.00001 -0.00002
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151 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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152 6PX -0.00002 -0.00002 -0.00008 0.00006 0.00004
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|
153 6PY -0.00002 -0.00003 -0.00010 0.00001 0.00013
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154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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155 7PX -0.00007 0.00071 -0.00048 -0.00017 0.00020
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156 7PY 0.00000 -0.00020 -0.00007 0.00004 -0.00018
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157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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158 8D 0 0.00000 -0.00002 0.00000 0.00000 0.00001
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159 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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160 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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161 8D+2 0.00000 0.00002 0.00001 0.00001 0.00001
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162 8D-2 0.00000 -0.00002 0.00000 -0.00001 0.00001
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163 9D 0 0.00000 0.00004 0.00000 0.00003 -0.00007
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164 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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165 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 9D+2 -0.00002 -0.00005 -0.00014 0.00000 0.00001
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167 9D-2 -0.00001 0.00000 -0.00004 0.00004 0.00006
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168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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169 10F+1 0.00000 -0.00002 0.00000 0.00001 -0.00001
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170 10F-1 0.00000 0.00002 0.00000 -0.00001 0.00001
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171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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173 10F+3 0.00000 0.00001 -0.00002 0.00001 0.00000
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174 10F-3 0.00000 -0.00003 0.00000 0.00000 0.00002
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175 5 H 1S 0.00000 0.00011 -0.00001 0.00000 0.00000
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176 2S -0.00001 0.00023 0.00011 0.00005 -0.00002
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177 3S -0.00007 0.00186 -0.00050 0.00007 -0.00005
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178 4S 0.00000 0.00005 0.00000 0.00006 0.00005
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179 5PX 0.00000 -0.00002 -0.00001 0.00000 0.00000
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180 5PY 0.00001 -0.00001 0.00003 0.00001 0.00000
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181 5PZ 0.00000 -0.00004 -0.00001 0.00001 -0.00001
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182 6PX 0.00001 0.00003 0.00003 0.00001 0.00002
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183 6PY -0.00002 -0.00002 -0.00012 -0.00006 -0.00003
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184 6PZ 0.00001 0.00005 0.00003 -0.00003 0.00004
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185 7PX 0.00002 -0.00033 0.00011 0.00010 0.00012
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186 7PY -0.00001 -0.00027 -0.00001 -0.00002 0.00009
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187 7PZ 0.00002 -0.00059 0.00014 -0.00010 -0.00003
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188 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00001
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189 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
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190 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000
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191 8D+2 0.00000 0.00000 0.00001 0.00000 -0.00001
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192 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
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193 9D 0 -0.00001 -0.00005 -0.00005 0.00003 0.00001
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194 9D+1 0.00000 -0.00005 -0.00003 -0.00003 -0.00003
|
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195 9D-1 0.00001 -0.00001 0.00004 0.00004 -0.00001
|
|
196 9D+2 -0.00002 -0.00001 -0.00008 -0.00003 0.00001
|
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197 9D-2 0.00001 0.00000 0.00003 0.00001 -0.00001
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198 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
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199 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
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200 10F-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
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201 10F+2 0.00000 0.00001 0.00001 0.00000 0.00000
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202 10F-2 0.00000 -0.00003 0.00000 -0.00001 0.00001
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203 10F+3 0.00000 0.00001 0.00001 0.00000 0.00000
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204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
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205 6 H 1S 0.00000 0.00011 -0.00001 0.00000 0.00000
|
|
206 2S -0.00001 0.00023 0.00011 0.00005 -0.00002
|
|
207 3S -0.00007 0.00186 -0.00050 0.00007 -0.00005
|
|
208 4S 0.00000 0.00005 0.00000 0.00006 0.00005
|
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209 5PX 0.00000 -0.00002 -0.00001 0.00000 0.00000
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210 5PY 0.00001 -0.00001 0.00003 0.00001 0.00000
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211 5PZ 0.00000 0.00004 0.00001 -0.00001 0.00001
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212 6PX 0.00001 0.00003 0.00003 0.00001 0.00002
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213 6PY -0.00002 -0.00002 -0.00012 -0.00006 -0.00003
|
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214 6PZ -0.00001 -0.00005 -0.00003 0.00003 -0.00004
|
|
215 7PX 0.00002 -0.00033 0.00011 0.00010 0.00012
|
|
216 7PY -0.00001 -0.00027 -0.00001 -0.00002 0.00009
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217 7PZ -0.00002 0.00059 -0.00014 0.00010 0.00003
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218 8D 0 0.00000 0.00002 0.00000 0.00000 -0.00001
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219 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000
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220 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
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221 8D+2 0.00000 0.00000 0.00001 0.00000 -0.00001
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222 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
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223 9D 0 -0.00001 -0.00005 -0.00005 0.00003 0.00001
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224 9D+1 0.00000 0.00005 0.00003 0.00003 0.00003
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225 9D-1 -0.00001 0.00001 -0.00004 -0.00004 0.00001
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226 9D+2 -0.00002 -0.00001 -0.00008 -0.00003 0.00001
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227 9D-2 0.00001 0.00000 0.00003 0.00001 -0.00001
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228 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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229 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
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230 10F-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
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231 10F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
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232 10F-2 0.00000 0.00003 0.00000 0.00001 -0.00001
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233 10F+3 0.00000 0.00001 0.00001 0.00000 0.00000
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234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
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|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.63307 -1.03327 -0.86609 -0.60618 -0.59120
|
|
1 1 C 1S 0.00000 -0.08503 0.07284 -0.00389 0.00000
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2 2S 0.00000 0.13591 -0.11791 0.00682 0.00000
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3 3S 0.00000 0.14030 -0.12979 0.01292 0.00000
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4 4S 0.00000 0.33465 -0.27956 0.00549 0.00000
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5 5S 0.00000 0.06913 -0.09094 0.00357 0.00000
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6 6PX 0.00000 -0.00057 0.00359 0.09400 0.00000
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7 6PY 0.00000 -0.01038 -0.03267 0.02776 0.00000
|
|
8 6PZ 0.00002 0.00000 0.00000 0.00000 0.11204
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|
9 7PX 0.00000 -0.00065 0.00686 0.18072 0.00000
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|
10 7PY 0.00000 -0.02079 -0.06507 0.05316 0.00000
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11 7PZ -0.00004 0.00000 0.00000 0.00000 0.21517
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12 8PX 0.00000 -0.00169 0.00818 0.21462 0.00000
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13 8PY 0.00000 -0.03430 -0.06543 0.07536 0.00000
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|
14 8PZ 0.00021 0.00000 0.00000 0.00000 0.25512
|
|
15 9PX 0.00000 -0.00034 -0.00091 0.07153 0.00000
|
|
16 9PY 0.00000 -0.00247 -0.01507 0.02724 0.00000
|
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17 9PZ 0.00004 0.00000 0.00000 0.00000 0.07938
|
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18 10D 0 0.00000 -0.00005 -0.00170 0.00494 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00548
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20 10D-1 0.00001 0.00000 0.00000 0.00000 0.00413
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21 10D+2 0.00000 -0.00004 -0.00292 -0.00180 0.00000
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22 10D-2 0.00000 0.00004 -0.00027 0.00247 0.00000
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23 11D 0 0.00000 -0.00298 -0.00547 0.01394 0.00000
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24 11D+1 0.00001 0.00000 0.00000 0.00000 0.01335
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25 11D-1 -0.00010 0.00000 0.00000 0.00000 0.00654
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26 11D+2 0.00000 -0.00511 -0.00907 -0.00094 0.00000
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27 11D-2 0.00000 0.00031 -0.00151 0.00223 0.00000
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28 12D 0 0.00000 -0.00527 -0.00396 0.01807 0.00000
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29 12D+1 0.00010 0.00000 0.00000 0.00000 0.01634
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30 12D-1 -0.00061 0.00000 0.00000 0.00000 0.00596
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31 12D+2 0.00000 -0.00437 -0.00786 0.00220 0.00000
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32 12D-2 0.00000 0.00136 0.00158 -0.00146 0.00000
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33 13F 0 0.00001 0.00000 0.00000 0.00000 0.00028
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34 13F+1 0.00000 0.00143 -0.00169 0.00027 0.00000
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35 13F-1 0.00000 0.00124 -0.00056 0.00062 0.00000
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36 13F+2 0.00001 0.00000 0.00000 0.00000 0.00011
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37 13F-2 0.00001 0.00000 0.00000 0.00000 0.00103
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38 13F+3 0.00000 -0.00057 0.00048 0.00016 0.00000
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39 13F-3 0.00000 0.00139 -0.00046 -0.00062 0.00000
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40 14F 0 -0.00010 0.00000 0.00000 0.00000 -0.00283
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41 14F+1 0.00000 0.00558 -0.00477 -0.00195 0.00000
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42 14F-1 0.00000 0.00687 -0.00212 -0.00226 0.00000
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43 14F+2 -0.00010 0.00000 0.00000 0.00000 -0.00257
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44 14F-2 -0.00006 0.00000 0.00000 0.00000 -0.00007
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45 14F+3 0.00000 -0.00233 0.00118 -0.00363 0.00000
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46 14F-3 0.00000 0.00689 -0.00223 -0.00209 0.00000
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47 15G 0 0.00000 0.00043 -0.00003 -0.00063 0.00000
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48 15G+1 0.00001 0.00000 0.00000 0.00000 0.00057
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49 15G-1 0.00002 0.00000 0.00000 0.00000 0.00092
|
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50 15G+2 0.00000 0.00039 0.00004 -0.00005 0.00000
|
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51 15G-2 0.00000 0.00106 -0.00059 0.00045 0.00000
|
|
52 15G+3 -0.00001 0.00000 0.00000 0.00000 -0.00029
|
|
53 15G-3 0.00002 0.00000 0.00000 0.00000 0.00073
|
|
54 15G+4 0.00000 0.00083 -0.00005 -0.00056 0.00000
|
|
55 15G-4 0.00000 -0.00034 0.00030 0.00091 0.00000
|
|
56 2 S 1S 0.00000 0.04987 0.05157 -0.01049 0.00000
|
|
57 2S 0.00000 -0.09612 -0.09995 0.02064 0.00000
|
|
58 3S 0.00000 0.26384 0.27723 -0.05829 0.00000
|
|
59 4S 0.00000 0.14969 0.16268 -0.03659 0.00000
|
|
60 5S 0.00000 0.38909 0.41297 -0.09624 0.00000
|
|
61 6S 0.00000 0.13066 0.17628 -0.05844 0.00000
|
|
62 7PX 0.00000 -0.01559 -0.03354 -0.10021 0.00000
|
|
63 7PY 0.00000 -0.04012 0.02839 0.02842 0.00000
|
|
64 7PZ 0.97710 0.00000 0.00000 0.00000 -0.05412
|
|
65 8PX 0.00000 -0.00107 -0.00137 0.00031 0.00000
|
|
66 8PY 0.00000 -0.00174 -0.00022 0.00057 0.00000
|
|
67 8PZ 0.11791 0.00000 0.00000 0.00000 0.00073
|
|
68 9PX 0.00000 0.01806 0.04272 0.13644 0.00000
|
|
69 9PY 0.00000 0.05019 -0.04010 -0.03876 0.00000
|
|
70 9PZ 0.01489 0.00000 0.00000 0.00000 0.07486
|
|
71 10PX 0.00000 0.01884 0.03710 0.16298 0.00000
|
|
72 10PY 0.00000 0.04900 -0.04142 -0.03486 0.00000
|
|
73 10PZ -0.00085 0.00000 0.00000 0.00000 0.10286
|
|
74 11PX 0.00000 0.00120 0.00148 0.03933 0.00000
|
|
75 11PY 0.00000 0.00439 -0.00795 -0.00110 0.00000
|
|
76 11PZ 0.00019 0.00000 0.00000 0.00000 0.02814
|
|
77 12D 0 0.00000 -0.00354 0.00301 -0.00640 0.00000
|
|
78 12D+1 0.00013 0.00000 0.00000 0.00000 0.00118
|
|
79 12D-1 -0.00012 0.00000 0.00000 0.00000 0.00947
|
|
80 12D+2 0.00000 -0.00361 0.00729 0.01080 0.00000
|
|
81 12D-2 0.00000 0.00097 0.00106 0.00634 0.00000
|
|
82 13D 0 0.00000 -0.01255 -0.00590 -0.00432 0.00000
|
|
83 13D+1 -0.00066 0.00000 0.00000 0.00000 0.00138
|
|
84 13D-1 -0.00061 0.00000 0.00000 0.00000 0.01471
|
|
85 13D+2 0.00000 -0.00627 0.01465 0.01855 0.00000
|
|
86 13D-2 0.00000 -0.00190 -0.00282 0.00917 0.00000
|
|
87 14D 0 0.00000 -0.00611 -0.00179 -0.00363 0.00000
|
|
88 14D+1 0.00094 0.00000 0.00000 0.00000 0.00091
|
|
89 14D-1 0.00094 0.00000 0.00000 0.00000 0.00693
|
|
90 14D+2 0.00000 -0.00425 0.01075 0.01441 0.00000
|
|
91 14D-2 0.00000 -0.00060 -0.00163 0.00382 0.00000
|
|
92 15F 0 0.00037 0.00000 0.00000 0.00000 -0.00346
|
|
93 15F+1 0.00000 -0.00221 -0.00229 -0.00328 0.00000
|
|
94 15F-1 0.00000 -0.00260 -0.00043 0.00052 0.00000
|
|
95 15F+2 0.00012 0.00000 0.00000 0.00000 -0.00267
|
|
96 15F-2 0.00007 0.00000 0.00000 0.00000 -0.00024
|
|
97 15F+3 0.00000 0.00223 0.00127 -0.00249 0.00000
|
|
98 15F-3 0.00000 -0.00433 -0.00252 -0.00114 0.00000
|
|
99 16F 0 -0.00040 0.00000 0.00000 0.00000 -0.00253
|
|
100 16F+1 0.00000 -0.00147 -0.00241 -0.00317 0.00000
|
|
101 16F-1 0.00000 -0.00227 0.00060 0.00162 0.00000
|
|
102 16F+2 -0.00004 0.00000 0.00000 0.00000 -0.00261
|
|
103 16F-2 -0.00012 0.00000 0.00000 0.00000 0.00025
|
|
104 16F+3 0.00000 0.00180 0.00260 -0.00058 0.00000
|
|
105 16F-3 0.00000 -0.00368 -0.00096 -0.00004 0.00000
|
|
106 17G 0 0.00000 0.00113 0.00063 0.00005 0.00000
|
|
107 17G+1 0.00001 0.00000 0.00000 0.00000 -0.00006
|
|
108 17G-1 0.00004 0.00000 0.00000 0.00000 -0.00129
|
|
109 17G+2 0.00000 0.00040 -0.00032 -0.00056 0.00000
|
|
110 17G-2 0.00000 0.00014 0.00006 -0.00047 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
112 17G-3 0.00002 0.00000 0.00000 0.00000 -0.00095
|
|
113 17G+4 0.00000 0.00190 0.00113 -0.00010 0.00000
|
|
114 17G-4 0.00000 -0.00048 -0.00062 -0.00165 0.00000
|
|
115 3 H 1S 0.00000 0.01865 0.02962 0.02842 0.00000
|
|
116 2S 0.00000 0.04799 0.07909 0.07661 0.00000
|
|
117 3S 0.00000 0.05005 0.10112 0.12489 0.00000
|
|
118 4S 0.00000 0.00383 0.01667 0.03456 0.00000
|
|
119 5PX 0.00000 -0.00200 -0.00278 -0.00145 0.00000
|
|
120 5PY 0.00000 0.00037 0.00024 0.00015 0.00000
|
|
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
122 6PX 0.00000 -0.00590 -0.01025 -0.00858 0.00000
|
|
123 6PY 0.00000 0.00183 0.00061 0.00225 0.00000
|
|
124 6PZ 0.00009 0.00000 0.00000 0.00000 0.00147
|
|
125 7PX 0.00000 -0.00494 -0.01245 -0.01128 0.00000
|
|
126 7PY 0.00000 0.00189 0.00132 0.00277 0.00000
|
|
127 7PZ 0.00009 0.00000 0.00000 0.00000 0.00362
|
|
128 8D 0 0.00000 -0.00031 -0.00050 -0.00030 0.00000
|
|
129 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00015
|
|
130 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
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|
131 8D+2 0.00000 0.00047 0.00081 0.00051 0.00000
|
|
132 8D-2 0.00000 -0.00018 -0.00015 -0.00014 0.00000
|
|
133 9D 0 0.00000 -0.00070 -0.00091 -0.00137 0.00000
|
|
134 9D+1 -0.00007 0.00000 0.00000 0.00000 -0.00066
|
|
135 9D-1 0.00002 0.00000 0.00000 0.00000 0.00062
|
|
136 9D+2 0.00000 0.00051 0.00173 0.00127 0.00000
|
|
137 9D-2 0.00000 -0.00076 -0.00027 -0.00107 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
139 10F+1 0.00000 0.00017 0.00006 0.00004 0.00000
|
|
140 10F-1 0.00000 -0.00004 0.00003 -0.00001 0.00000
|
|
141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
142 10F-2 -0.00001 0.00000 0.00000 0.00000 -0.00009
|
|
143 10F+3 0.00000 -0.00001 -0.00007 -0.00001 0.00000
|
|
144 10F-3 0.00000 0.00011 0.00003 0.00008 0.00000
|
|
145 4 H 1S 0.00000 0.02174 -0.02766 -0.04414 0.00000
|
|
146 2S 0.00000 0.04996 -0.06844 -0.11774 0.00000
|
|
147 3S 0.00000 0.04980 -0.07693 -0.16565 0.00000
|
|
148 4S 0.00000 0.00347 -0.01101 -0.04422 0.00000
|
|
149 5PX 0.00000 0.00234 -0.00271 -0.00229 0.00000
|
|
150 5PY 0.00000 -0.00082 0.00044 0.00160 0.00000
|
|
151 5PZ 0.00001 0.00000 0.00000 0.00000 0.00193
|
|
152 6PX 0.00000 0.00463 -0.00765 -0.01111 0.00000
|
|
153 6PY 0.00000 -0.00250 0.00033 0.00737 0.00000
|
|
154 6PZ -0.00003 0.00000 0.00000 0.00000 0.00494
|
|
155 7PX 0.00000 0.00260 -0.00496 -0.00835 0.00000
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|
156 7PY 0.00000 -0.00041 0.00118 0.00623 0.00000
|
|
157 7PZ 0.00012 0.00000 0.00000 0.00000 0.01064
|
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158 8D 0 0.00000 -0.00031 0.00034 0.00066 0.00000
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159 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00068
|
|
160 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
161 8D+2 0.00000 0.00030 -0.00066 -0.00054 0.00000
|
|
162 8D-2 0.00000 -0.00034 0.00018 0.00081 0.00000
|
|
163 9D 0 0.00000 -0.00066 0.00066 0.00133 0.00000
|
|
164 9D+1 0.00002 0.00000 0.00000 0.00000 0.00162
|
|
165 9D-1 0.00001 0.00000 0.00000 0.00000 -0.00079
|
|
166 9D+2 0.00000 0.00074 -0.00148 -0.00168 0.00000
|
|
167 9D-2 0.00000 -0.00075 0.00020 0.00247 0.00000
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
169 10F+1 0.00000 -0.00014 0.00009 0.00040 0.00000
|
|
170 10F-1 0.00000 -0.00001 0.00003 -0.00006 0.00000
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
173 10F+3 0.00000 0.00002 -0.00026 -0.00021 0.00000
|
|
174 10F-3 0.00000 -0.00015 0.00006 0.00051 0.00000
|
|
175 5 H 1S 0.00000 0.02110 -0.02662 0.02980 0.05097
|
|
176 2S 0.00004 0.04798 -0.06595 0.08129 0.13644
|
|
177 3S 0.00012 0.04965 -0.07402 0.10611 0.18904
|
|
178 4S -0.00007 0.00404 -0.00748 0.02724 0.05780
|
|
179 5PX 0.00000 -0.00108 0.00128 0.00035 -0.00195
|
|
180 5PY 0.00000 -0.00096 0.00066 -0.00049 -0.00156
|
|
181 5PZ 0.00000 -0.00198 0.00230 -0.00223 -0.00196
|
|
182 6PX 0.00000 -0.00174 0.00355 -0.00050 -0.00849
|
|
183 6PY -0.00002 -0.00273 0.00068 -0.00353 -0.00797
|
|
184 6PZ -0.00001 -0.00355 0.00619 -0.00925 -0.01000
|
|
185 7PX -0.00009 -0.00157 0.00253 0.00396 -0.00791
|
|
186 7PY 0.00023 -0.00210 -0.00110 0.00016 -0.00500
|
|
187 7PZ -0.00004 -0.00167 0.00474 -0.00832 -0.00651
|
|
188 8D 0 0.00000 0.00025 -0.00040 0.00078 0.00028
|
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189 8D+1 0.00000 0.00031 -0.00049 0.00022 0.00095
|
|
190 8D-1 0.00000 0.00032 -0.00028 0.00043 0.00074
|
|
191 8D+2 -0.00001 -0.00003 -0.00013 -0.00017 0.00002
|
|
192 8D-2 0.00000 0.00017 -0.00014 0.00010 0.00051
|
|
193 9D 0 0.00002 0.00016 -0.00121 0.00171 0.00096
|
|
194 9D+1 0.00001 0.00055 -0.00102 0.00050 0.00232
|
|
195 9D-1 -0.00002 0.00087 0.00010 0.00142 0.00234
|
|
196 9D+2 0.00005 -0.00032 -0.00075 -0.00029 0.00046
|
|
197 9D-2 -0.00001 0.00044 -0.00012 -0.00027 0.00166
|
|
198 10F 0 0.00000 0.00004 0.00011 -0.00023 0.00005
|
|
199 10F+1 0.00000 -0.00008 0.00014 -0.00023 -0.00048
|
|
200 10F-1 0.00000 -0.00009 0.00005 -0.00030 -0.00034
|
|
201 10F+2 0.00000 0.00008 0.00015 0.00006 -0.00007
|
|
202 10F-2 0.00000 -0.00007 0.00003 -0.00006 -0.00041
|
|
203 10F+3 0.00000 0.00008 0.00007 0.00003 0.00008
|
|
204 10F-3 0.00000 -0.00004 0.00009 0.00002 -0.00022
|
|
205 6 H 1S 0.00000 0.02110 -0.02662 0.02980 -0.05097
|
|
206 2S -0.00004 0.04798 -0.06595 0.08129 -0.13644
|
|
207 3S -0.00012 0.04965 -0.07402 0.10611 -0.18904
|
|
208 4S 0.00007 0.00404 -0.00748 0.02724 -0.05780
|
|
209 5PX 0.00000 -0.00108 0.00128 0.00035 0.00195
|
|
210 5PY 0.00000 -0.00096 0.00066 -0.00049 0.00156
|
|
211 5PZ 0.00000 0.00198 -0.00230 0.00223 -0.00196
|
|
212 6PX 0.00000 -0.00174 0.00355 -0.00050 0.00849
|
|
213 6PY 0.00002 -0.00273 0.00068 -0.00353 0.00797
|
|
214 6PZ -0.00001 0.00355 -0.00619 0.00925 -0.01000
|
|
215 7PX 0.00009 -0.00157 0.00253 0.00396 0.00791
|
|
216 7PY -0.00023 -0.00210 -0.00110 0.00016 0.00500
|
|
217 7PZ -0.00004 0.00167 -0.00474 0.00832 -0.00651
|
|
218 8D 0 0.00000 0.00025 -0.00040 0.00078 -0.00028
|
|
219 8D+1 0.00000 -0.00031 0.00049 -0.00022 0.00095
|
|
220 8D-1 0.00000 -0.00032 0.00028 -0.00043 0.00074
|
|
221 8D+2 0.00001 -0.00003 -0.00013 -0.00017 -0.00002
|
|
222 8D-2 0.00000 0.00017 -0.00014 0.00010 -0.00051
|
|
223 9D 0 -0.00002 0.00016 -0.00121 0.00171 -0.00096
|
|
224 9D+1 0.00001 -0.00055 0.00102 -0.00050 0.00232
|
|
225 9D-1 -0.00002 -0.00087 -0.00010 -0.00142 0.00234
|
|
226 9D+2 -0.00005 -0.00032 -0.00075 -0.00029 -0.00046
|
|
227 9D-2 0.00001 0.00044 -0.00012 -0.00027 -0.00166
|
|
228 10F 0 0.00000 -0.00004 -0.00011 0.00023 0.00005
|
|
229 10F+1 0.00000 -0.00008 0.00014 -0.00023 0.00048
|
|
230 10F-1 0.00000 -0.00009 0.00005 -0.00030 0.00034
|
|
231 10F+2 0.00000 -0.00008 -0.00015 -0.00006 -0.00007
|
|
232 10F-2 0.00000 0.00007 -0.00003 0.00006 -0.00041
|
|
233 10F+3 0.00000 0.00008 0.00007 0.00003 -0.00008
|
|
234 10F-3 0.00000 -0.00004 0.00009 0.00002 0.00022
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.52649 -0.45843 -0.35741 0.10234 0.13522
|
|
1 1 C 1S 0.00285 -0.00801 0.00000 -0.03881 0.02792
|
|
2 2S -0.00405 0.01307 0.00000 0.06458 -0.04371
|
|
3 3S 0.00864 0.00686 0.00000 -0.10671 0.01572
|
|
4 4S -0.05945 0.06875 0.00000 1.59088 -0.32998
|
|
5 5S -0.05122 0.03559 0.00000 4.77201 -3.35908
|
|
6 6PX -0.06163 -0.02587 0.00000 -0.00131 0.00134
|
|
7 6PY 0.06524 -0.06276 0.00000 0.00226 0.02835
|
|
8 6PZ 0.00000 0.00000 -0.02925 0.00000 0.00000
|
|
9 7PX -0.11896 -0.04941 0.00000 0.00135 0.00691
|
|
10 7PY 0.12585 -0.12313 0.00000 0.02791 -0.01311
|
|
11 7PZ 0.00000 0.00000 -0.05688 0.00000 0.00000
|
|
12 8PX -0.14201 -0.04887 0.00000 -0.06322 -0.01920
|
|
13 8PY 0.17497 -0.15151 0.00000 0.43179 0.47646
|
|
14 8PZ 0.00000 0.00000 -0.06935 0.00000 0.00000
|
|
15 9PX -0.05441 -0.01604 0.00000 -0.10342 0.08109
|
|
16 9PY 0.07077 -0.04660 0.00000 0.28670 1.22979
|
|
17 9PZ 0.00000 0.00000 -0.05006 0.00000 0.00000
|
|
18 10D 0 -0.00128 -0.00300 0.00000 0.00000 -0.00168
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25 11D-1 0.00000 0.00000 -0.01512 0.00000 0.00000
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30 12D-1 0.00000 0.00000 -0.01614 0.00000 0.00000
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31 12D+2 0.02394 -0.00552 0.00000 0.11509 0.25626
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32 12D-2 -0.00549 -0.00664 0.00000 0.04356 -0.00347
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37 13F-2 0.00000 0.00000 -0.00054 0.00000 0.00000
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38 13F+3 -0.00086 -0.00050 0.00000 -0.00214 -0.00031
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39 13F-3 -0.00035 0.00066 0.00000 -0.00069 0.00283
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40 14F 0 0.00000 0.00000 -0.00242 0.00000 0.00000
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41 14F+1 -0.00076 -0.00006 0.00000 0.06729 -0.01127
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42 14F-1 -0.00424 0.00296 0.00000 0.03159 -0.03848
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43 14F+2 0.00000 0.00000 -0.00387 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00019 0.00000 0.00000
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45 14F+3 0.00067 -0.00139 0.00000 -0.01705 0.00239
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46 14F-3 -0.00562 0.00291 0.00000 0.06235 -0.02586
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51 15G-2 -0.00022 0.00007 0.00000 0.00629 0.00144
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52 15G+3 0.00000 0.00000 0.00002 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00039 0.00000 0.00000
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54 15G+4 -0.00103 0.00053 0.00000 0.00178 -0.00480
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55 15G-4 -0.00028 0.00026 0.00000 -0.00333 -0.00156
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56 2 S 1S -0.00644 -0.02432 0.00000 0.00835 0.02345
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57 2S 0.01269 0.04815 0.00000 -0.01496 -0.04683
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58 3S -0.03549 -0.13768 0.00000 0.04932 0.13324
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59 4S -0.01862 -0.09179 0.00000 0.00333 0.03656
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60 5S -0.06764 -0.22254 0.00000 0.15814 -0.10478
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61 6S -0.03109 -0.21635 0.00000 0.75512 4.01193
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62 7PX -0.10113 -0.12949 0.00000 -0.04561 -0.05138
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63 7PY 0.11132 -0.14433 0.00000 0.03932 -0.01951
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64 7PZ 0.00000 0.00000 -0.23165 0.00000 0.00000
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65 8PX 0.00080 0.00229 0.00000 0.00063 0.00281
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66 8PY 0.00023 0.00209 0.00000 -0.00541 0.01530
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67 8PZ 0.00000 0.00000 0.00715 0.00000 0.00000
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68 9PX 0.14086 0.18258 0.00000 0.03905 0.05298
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69 9PY -0.15464 0.19936 0.00000 -0.01821 -0.07514
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70 9PZ 0.00000 0.00000 0.33224 0.00000 0.00000
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71 10PX 0.15695 0.23269 0.00000 0.59979 0.51762
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72 10PY -0.17648 0.27962 0.00000 -0.34707 0.60753
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73 10PZ 0.00000 0.00000 0.48252 0.00000 0.00000
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74 11PX 0.04994 0.10943 0.00000 0.82560 0.99296
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75 11PY -0.04211 0.12427 0.00000 -0.46019 1.29867
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76 11PZ 0.00000 0.00000 0.30888 0.00000 0.00000
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77 12D 0 -0.00221 -0.02945 0.00000 -0.13386 -0.34611
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78 12D+1 0.00000 0.00000 0.00724 0.00000 0.00000
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79 12D-1 0.00000 0.00000 0.00347 0.00000 0.00000
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80 12D+2 0.02424 -0.01339 0.00000 0.33460 -0.12307
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81 12D-2 -0.00970 -0.00092 0.00000 0.00840 -0.01033
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82 13D 0 -0.00161 -0.02123 0.00000 -0.01913 -0.00542
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83 13D+1 0.00000 0.00000 0.00286 0.00000 0.00000
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84 13D-1 0.00000 0.00000 -0.00139 0.00000 0.00000
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85 13D+2 0.03980 -0.00616 0.00000 0.03021 0.02024
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86 13D-2 -0.01302 -0.00348 0.00000 -0.01624 -0.01358
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87 14D 0 -0.00251 -0.01611 0.00000 -0.00311 0.01665
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88 14D+1 0.00000 0.00000 0.00287 0.00000 0.00000
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89 14D-1 0.00000 0.00000 -0.00091 0.00000 0.00000
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90 14D+2 0.02922 -0.00184 0.00000 -0.02472 0.01429
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91 14D-2 -0.00891 -0.00290 0.00000 0.00211 0.00622
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92 15F 0 0.00000 0.00000 -0.00674 0.00000 0.00000
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93 15F+1 -0.00135 -0.00248 0.00000 -0.05075 -0.04881
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94 15F-1 0.00253 -0.00604 0.00000 0.00570 -0.06008
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95 15F+2 0.00000 0.00000 -0.00020 0.00000 0.00000
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96 15F-2 0.00000 0.00000 -0.00239 0.00000 0.00000
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97 15F+3 0.00193 0.00170 0.00000 0.04987 0.04386
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98 15F-3 0.00149 -0.00459 0.00000 0.01187 -0.10004
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99 16F 0 0.00000 0.00000 -0.00206 0.00000 0.00000
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100 16F+1 -0.00326 -0.00253 0.00000 -0.00153 0.00266
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101 16F-1 0.00368 -0.00340 0.00000 0.00272 0.00395
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102 16F+2 0.00000 0.00000 0.00085 0.00000 0.00000
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103 16F-2 0.00000 0.00000 -0.00086 0.00000 0.00000
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104 16F+3 0.00519 0.00327 0.00000 0.00267 0.00000
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|
105 16F-3 0.00182 -0.00418 0.00000 -0.00176 0.00611
|
|
106 17G 0 -0.00013 0.00118 0.00000 0.00309 0.00773
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107 17G+1 0.00000 0.00000 -0.00008 0.00000 0.00000
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108 17G-1 0.00000 0.00000 0.00014 0.00000 0.00000
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109 17G+2 -0.00117 0.00084 0.00000 -0.00667 0.00518
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|
110 17G-2 0.00047 0.00021 0.00000 0.00031 -0.00067
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111 17G+3 0.00000 0.00000 0.00006 0.00000 0.00000
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112 17G-3 0.00000 0.00000 0.00001 0.00000 0.00000
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113 17G+4 -0.00079 0.00113 0.00000 0.00248 0.01473
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|
114 17G-4 0.00052 0.00015 0.00000 -0.00030 -0.00243
|
|
115 3 H 1S 0.04278 0.02786 0.00000 -0.00783 -0.00327
|
|
116 2S 0.11758 0.07486 0.00000 -0.00402 -0.02724
|
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117 3S 0.20351 0.14171 0.00000 -0.80894 -0.55347
|
|
118 4S 0.07698 0.04300 0.00000 -1.26423 -1.93370
|
|
119 5PX -0.00225 -0.00071 0.00000 -0.00264 0.00109
|
|
120 5PY -0.00031 0.00115 0.00000 -0.00186 -0.00058
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121 5PZ 0.00000 0.00000 0.00225 0.00000 0.00000
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|
122 6PX -0.01320 -0.00690 0.00000 0.00222 -0.02322
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|
123 6PY -0.00183 0.00547 0.00000 0.00489 0.01289
|
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124 6PZ 0.00000 0.00000 0.00729 0.00000 0.00000
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125 7PX -0.02056 -0.00889 0.00000 0.40159 0.37514
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126 7PY -0.00248 0.00852 0.00000 -0.13571 -0.06610
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127 7PZ 0.00000 0.00000 0.01982 0.00000 0.00000
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128 8D 0 -0.00048 -0.00021 0.00000 -0.00268 -0.00246
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129 8D+1 0.00000 0.00000 -0.00070 0.00000 0.00000
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130 8D-1 0.00000 0.00000 0.00011 0.00000 0.00000
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131 8D+2 0.00093 0.00017 0.00000 0.00177 0.00266
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|
132 8D-2 0.00001 -0.00051 0.00000 -0.00261 -0.00122
|
|
133 9D 0 -0.00152 -0.00138 0.00000 0.02630 0.02088
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134 9D+1 0.00000 0.00000 -0.00344 0.00000 0.00000
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135 9D-1 0.00000 0.00000 0.00020 0.00000 0.00000
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136 9D+2 0.00316 0.00117 0.00000 -0.02932 -0.02526
|
|
137 9D-2 0.00090 -0.00199 0.00000 0.02351 0.00765
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|
138 10F 0 0.00000 0.00000 -0.00032 0.00000 0.00000
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|
139 10F+1 -0.00008 0.00012 0.00000 -0.00170 -0.00083
|
|
140 10F-1 0.00008 -0.00005 0.00000 0.00060 0.00046
|
|
141 10F+2 0.00000 0.00000 0.00041 0.00000 0.00000
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|
142 10F-2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
143 10F+3 -0.00001 0.00012 0.00000 0.00105 0.00079
|
|
144 10F-3 -0.00021 0.00025 0.00000 -0.00093 -0.00054
|
|
145 4 H 1S 0.04544 0.00834 0.00000 0.00530 -0.00011
|
|
146 2S 0.12308 0.02125 0.00000 -0.02508 -0.00781
|
|
147 3S 0.18693 0.03866 0.00000 -0.98376 0.08021
|
|
148 4S 0.06923 0.01301 0.00000 -1.21977 0.74471
|
|
149 5PX 0.00260 0.00018 0.00000 0.00457 0.00126
|
|
150 5PY 0.00019 -0.00116 0.00000 0.00020 0.00127
|
|
151 5PZ 0.00000 0.00000 -0.00049 0.00000 0.00000
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|
152 6PX 0.01327 0.00143 0.00000 -0.03967 -0.01489
|
|
153 6PY -0.00057 -0.00377 0.00000 0.00386 0.00668
|
|
154 6PZ 0.00000 0.00000 -0.00094 0.00000 0.00000
|
|
155 7PX 0.01342 0.00008 0.00000 -0.43451 0.08595
|
|
156 7PY 0.00014 -0.00903 0.00000 0.12608 -0.04288
|
|
157 7PZ 0.00000 0.00000 -0.00169 0.00000 0.00000
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|
158 8D 0 -0.00046 -0.00013 0.00000 -0.00106 0.00116
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159 8D+1 0.00000 0.00000 -0.00017 0.00000 0.00000
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160 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
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161 8D+2 0.00105 -0.00001 0.00000 0.00124 -0.00092
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162 8D-2 -0.00020 -0.00045 0.00000 -0.00113 0.00099
|
|
163 9D 0 -0.00157 -0.00055 0.00000 0.02527 -0.00693
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164 9D+1 0.00000 0.00000 -0.00016 0.00000 0.00000
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|
165 9D-1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
166 9D+2 0.00261 -0.00046 0.00000 -0.03875 0.00154
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|
167 9D-2 -0.00099 -0.00192 0.00000 0.01875 -0.01168
|
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168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
169 10F+1 -0.00027 -0.00012 0.00000 0.00203 -0.00056
|
|
170 10F-1 0.00009 0.00005 0.00000 -0.00010 0.00053
|
|
171 10F+2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
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172 10F-2 0.00000 0.00000 -0.00009 0.00000 0.00000
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|
173 10F+3 0.00041 -0.00018 0.00000 -0.00189 -0.00077
|
|
174 10F-3 -0.00025 -0.00035 0.00000 0.00149 -0.00226
|
|
175 5 H 1S -0.00350 -0.01846 -0.01864 0.00215 -0.00099
|
|
176 2S -0.00822 -0.05052 -0.05009 -0.01650 0.00206
|
|
177 3S -0.00420 -0.09141 -0.08045 -0.98086 0.14788
|
|
178 4S -0.00552 -0.05219 -0.04813 -1.35118 0.30682
|
|
179 5PX -0.00084 0.00017 0.00059 -0.00138 -0.00046
|
|
180 5PY 0.00119 -0.00059 0.00022 -0.00065 0.00146
|
|
181 5PZ 0.00039 0.00117 0.00063 -0.00294 0.00031
|
|
182 6PX -0.00307 0.00226 0.00244 0.00887 -0.00010
|
|
183 6PY 0.00364 -0.00169 0.00015 0.00740 0.00126
|
|
184 6PZ -0.00047 0.00582 0.00314 0.02280 -0.00130
|
|
185 7PX -0.00617 0.00330 0.00226 0.19482 -0.05722
|
|
186 7PY 0.00408 -0.00238 -0.00171 0.18097 -0.03586
|
|
187 7PZ -0.00193 0.01209 0.00147 0.38977 -0.05023
|
|
188 8D 0 -0.00005 -0.00044 -0.00016 0.00143 -0.00004
|
|
189 8D+1 0.00022 -0.00025 -0.00029 0.00152 -0.00090
|
|
190 8D-1 -0.00039 0.00005 -0.00024 0.00154 -0.00019
|
|
191 8D+2 0.00043 -0.00015 -0.00009 -0.00013 0.00059
|
|
192 8D-2 -0.00011 0.00004 -0.00013 0.00069 -0.00051
|
|
193 9D 0 0.00020 -0.00200 -0.00052 -0.02735 -0.00177
|
|
194 9D+1 0.00094 -0.00128 -0.00082 -0.02661 0.00842
|
|
195 9D-1 -0.00068 -0.00010 -0.00020 -0.02886 0.00760
|
|
196 9D+2 0.00079 -0.00080 -0.00061 0.00083 -0.00426
|
|
197 9D-2 -0.00021 -0.00018 0.00004 -0.01453 0.00628
|
|
198 10F 0 -0.00003 0.00022 -0.00002 0.00066 0.00114
|
|
199 10F+1 -0.00005 0.00020 0.00012 0.00151 -0.00018
|
|
200 10F-1 0.00015 0.00007 0.00013 0.00223 -0.00130
|
|
201 10F+2 -0.00025 0.00016 0.00003 -0.00047 0.00052
|
|
202 10F-2 0.00003 0.00007 0.00009 0.00205 -0.00125
|
|
203 10F+3 -0.00018 0.00004 -0.00001 -0.00075 0.00050
|
|
204 10F-3 0.00000 0.00001 0.00005 0.00041 -0.00050
|
|
205 6 H 1S -0.00350 -0.01846 0.01864 0.00215 -0.00099
|
|
206 2S -0.00822 -0.05052 0.05009 -0.01650 0.00206
|
|
207 3S -0.00420 -0.09141 0.08045 -0.98086 0.14788
|
|
208 4S -0.00552 -0.05219 0.04813 -1.35118 0.30682
|
|
209 5PX -0.00084 0.00017 -0.00059 -0.00138 -0.00046
|
|
210 5PY 0.00119 -0.00059 -0.00022 -0.00065 0.00146
|
|
211 5PZ -0.00039 -0.00117 0.00063 0.00294 -0.00031
|
|
212 6PX -0.00307 0.00226 -0.00244 0.00887 -0.00010
|
|
213 6PY 0.00364 -0.00169 -0.00015 0.00740 0.00126
|
|
214 6PZ 0.00047 -0.00582 0.00314 -0.02280 0.00130
|
|
215 7PX -0.00617 0.00330 -0.00226 0.19482 -0.05722
|
|
216 7PY 0.00408 -0.00238 0.00171 0.18097 -0.03586
|
|
217 7PZ 0.00193 -0.01209 0.00147 -0.38977 0.05023
|
|
218 8D 0 -0.00005 -0.00044 0.00016 0.00143 -0.00004
|
|
219 8D+1 -0.00022 0.00025 -0.00029 -0.00152 0.00090
|
|
220 8D-1 0.00039 -0.00005 -0.00024 -0.00154 0.00019
|
|
221 8D+2 0.00043 -0.00015 0.00009 -0.00013 0.00059
|
|
222 8D-2 -0.00011 0.00004 0.00013 0.00069 -0.00051
|
|
223 9D 0 0.00020 -0.00200 0.00052 -0.02735 -0.00177
|
|
224 9D+1 -0.00094 0.00128 -0.00082 0.02661 -0.00842
|
|
225 9D-1 0.00068 0.00010 -0.00020 0.02886 -0.00760
|
|
226 9D+2 0.00079 -0.00080 0.00061 0.00083 -0.00426
|
|
227 9D-2 -0.00021 -0.00018 -0.00004 -0.01453 0.00628
|
|
228 10F 0 0.00003 -0.00022 -0.00002 -0.00066 -0.00114
|
|
229 10F+1 -0.00005 0.00020 -0.00012 0.00151 -0.00018
|
|
230 10F-1 0.00015 0.00007 -0.00013 0.00223 -0.00130
|
|
231 10F+2 0.00025 -0.00016 0.00003 0.00047 -0.00052
|
|
232 10F-2 -0.00003 -0.00007 0.00009 -0.00205 0.00125
|
|
233 10F+3 -0.00018 0.00004 0.00001 -0.00075 0.00050
|
|
234 10F-3 0.00000 0.00001 -0.00005 0.00041 -0.00050
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.17738 0.17753 0.18657 0.26950 0.28145
|
|
1 1 C 1S -0.00155 0.00000 0.00593 -0.00545 -0.00558
|
|
2 2S 0.00343 0.00000 -0.00658 0.00757 0.01002
|
|
3 3S -0.00373 0.00000 -0.04037 -0.12993 0.02193
|
|
4 4S 0.10477 0.00000 0.66639 1.22854 -0.00329
|
|
5 5S 0.53465 0.00000 0.88244 -0.10661 -0.30979
|
|
6 6PX 0.05360 0.00000 -0.01381 0.00671 -0.03658
|
|
7 6PY 0.00823 0.00000 0.06090 -0.02461 -0.02183
|
|
8 6PZ 0.00000 -0.05563 0.00000 0.00000 0.00000
|
|
9 7PX 0.10018 0.00000 -0.01501 0.00591 -0.03583
|
|
10 7PY 0.01801 0.00000 0.07064 -0.07999 -0.04956
|
|
11 7PZ 0.00000 -0.09765 0.00000 0.00000 0.00000
|
|
12 8PX 0.81840 0.00000 0.13965 0.75555 1.93566
|
|
13 8PY 0.12738 0.00000 0.92507 0.50328 0.10371
|
|
14 8PZ 0.00000 -0.89288 0.00000 0.00000 0.00000
|
|
15 9PX 2.43757 0.00000 0.07415 0.81147 3.25982
|
|
16 9PY 0.10709 0.00000 2.05847 2.80363 0.24168
|
|
17 9PZ 0.00000 -2.54862 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00080 0.00000 -0.00383 -0.00598 -0.01259
|
|
19 10D+1 0.00000 -0.00079 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00159 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00042 0.00000 -0.00366 -0.00116 0.00906
|
|
22 10D-2 -0.00166 0.00000 0.00097 -0.00104 -0.00923
|
|
23 11D 0 0.00128 0.00000 0.03266 0.02710 0.14040
|
|
24 11D+1 0.00000 0.00177 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.01074 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00666 0.00000 0.00723 -0.04337 -0.10198
|
|
27 11D-2 0.01434 0.00000 0.02315 0.02136 0.11986
|
|
28 12D 0 0.23611 0.00000 0.27657 0.60129 0.94273
|
|
29 12D+1 0.00000 -0.29306 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.16083 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.16254 0.00000 0.26504 0.23446 -0.47984
|
|
32 12D-2 0.14292 0.00000 0.04815 0.24421 0.06490
|
|
33 13F 0 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00055 0.00000 0.00066 0.00250 0.00140
|
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35 13F-1 -0.00091 0.00000 0.00231 0.00832 0.00872
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36 13F+2 0.00000 -0.00050 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00063 0.00000 0.00000 0.00000
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38 13F+3 -0.00011 0.00000 0.00112 -0.00012 0.00900
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39 13F-3 -0.00032 0.00000 -0.00039 0.00817 -0.00356
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40 14F 0 0.00000 -0.00819 0.00000 0.00000 0.00000
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41 14F+1 0.00682 0.00000 0.02297 0.03872 -0.00054
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42 14F-1 -0.00087 0.00000 0.00637 0.01139 0.04903
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43 14F+2 0.00000 -0.01002 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00443 0.00000 0.00000 0.00000
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45 14F+3 0.01262 0.00000 0.00463 0.00116 0.03757
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46 14F-3 0.01521 0.00000 0.00048 -0.03013 -0.04452
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47 15G 0 -0.00085 0.00000 -0.00349 -0.00496 -0.00572
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48 15G+1 0.00000 -0.00418 0.00000 0.00000 0.00000
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49 15G-1 0.00000 -0.00118 0.00000 0.00000 0.00000
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50 15G+2 0.00314 0.00000 -0.00251 -0.00026 0.01087
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51 15G-2 0.00114 0.00000 0.00515 0.00694 0.00627
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52 15G+3 0.00000 -0.00135 0.00000 0.00000 0.00000
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53 15G-3 0.00000 -0.00097 0.00000 0.00000 0.00000
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54 15G+4 -0.00202 0.00000 -0.00618 -0.00571 -0.01005
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55 15G-4 -0.00058 0.00000 -0.00236 0.00116 0.01088
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56 2 S 1S -0.00179 0.00000 0.00861 0.00520 -0.00266
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57 2S 0.00513 0.00000 -0.01902 -0.02350 -0.00098
|
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58 3S -0.00791 0.00000 0.04795 0.01354 -0.02227
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59 4S 0.03173 0.00000 0.02829 -0.17482 -0.04547
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60 5S -0.07212 0.00000 -0.14592 0.37934 0.09463
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61 6S -0.28822 0.00000 1.61740 1.91534 -0.04020
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62 7PX 0.00596 0.00000 0.07389 0.02470 -0.01876
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63 7PY -0.00263 0.00000 -0.05370 -0.01071 0.02625
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64 7PZ 0.00000 0.01359 0.00000 0.00000 0.00000
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65 8PX 0.00617 0.00000 -0.00515 -0.02126 0.00528
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66 8PY -0.00034 0.00000 0.00820 0.02462 -0.00096
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67 8PZ 0.00000 -0.00553 0.00000 0.00000 0.00000
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68 9PX -0.01634 0.00000 -0.09118 0.02163 0.04517
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69 9PY 0.00577 0.00000 0.01688 -0.11520 -0.05397
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70 9PZ 0.00000 -0.00545 0.00000 0.00000 0.00000
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71 10PX -0.07533 0.00000 -0.29414 -0.31590 -0.19551
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72 10PY -0.01941 0.00000 0.48942 0.95775 0.11671
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73 10PZ 0.00000 -0.08655 0.00000 0.00000 0.00000
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74 11PX -0.61042 0.00000 -0.82612 0.42353 -1.12274
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75 11PY 0.07951 0.00000 2.02726 0.48994 -0.23993
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76 11PZ 0.00000 0.42701 0.00000 0.00000 0.00000
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77 12D 0 0.02656 0.00000 -0.20017 -0.20995 -0.16264
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78 12D+1 0.00000 0.02363 0.00000 0.00000 0.00000
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79 12D-1 0.00000 0.07693 0.00000 0.00000 0.00000
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80 12D+2 -0.05453 0.00000 -0.35461 -0.23686 -0.11188
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81 12D-2 -0.00073 0.00000 0.00479 0.01577 -0.38766
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82 13D 0 -0.01129 0.00000 0.01391 -0.03182 0.00085
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83 13D+1 0.00000 0.01271 0.00000 0.00000 0.00000
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84 13D-1 0.00000 -0.03632 0.00000 0.00000 0.00000
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85 13D+2 0.01920 0.00000 0.06168 -0.09982 -0.05600
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86 13D-2 0.02864 0.00000 -0.00786 0.00268 0.08022
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87 14D 0 -0.00946 0.00000 -0.00200 -0.00029 -0.03149
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88 14D+1 0.00000 0.00853 0.00000 0.00000 0.00000
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89 14D-1 0.00000 -0.00807 0.00000 0.00000 0.00000
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90 14D+2 0.01196 0.00000 0.04305 -0.02388 0.00660
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91 14D-2 0.00842 0.00000 -0.00514 0.00208 0.00901
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92 15F 0 0.00000 -0.00468 0.00000 0.00000 0.00000
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93 15F+1 0.02259 0.00000 0.02237 -0.03453 0.05986
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94 15F-1 -0.01037 0.00000 -0.07995 -0.01726 -0.04674
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95 15F+2 0.00000 -0.01457 0.00000 0.00000 0.00000
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96 15F-2 0.00000 0.00502 0.00000 0.00000 0.00000
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97 15F+3 -0.02069 0.00000 -0.00843 0.01914 0.08490
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98 15F-3 0.01765 0.00000 -0.05912 0.00308 0.01154
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99 16F 0 0.00000 0.00337 0.00000 0.00000 0.00000
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100 16F+1 -0.00304 0.00000 -0.00433 0.00856 -0.00349
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101 16F-1 -0.00006 0.00000 0.01046 -0.01169 0.00102
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102 16F+2 0.00000 0.00418 0.00000 0.00000 0.00000
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|
103 16F-2 0.00000 0.00219 0.00000 0.00000 0.00000
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|
104 16F+3 -0.00097 0.00000 0.00517 -0.00238 -0.01952
|
|
105 16F-3 0.00247 0.00000 0.00711 -0.01392 -0.00124
|
|
106 17G 0 -0.00024 0.00000 0.00465 0.00367 0.00288
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 -0.00049 0.00000 0.00000 0.00000
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|
109 17G+2 0.00365 0.00000 0.00793 -0.00055 0.01012
|
|
110 17G-2 -0.00190 0.00000 0.00059 -0.00195 0.00484
|
|
111 17G+3 0.00000 -0.00361 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
113 17G+4 -0.00393 0.00000 0.00586 0.00570 -0.00701
|
|
114 17G-4 0.00198 0.00000 0.00095 0.00432 0.01365
|
|
115 3 H 1S 0.00924 0.00000 0.01996 -0.02374 0.01059
|
|
116 2S 0.00715 0.00000 0.08277 0.00710 -0.06395
|
|
117 3S 0.36946 0.00000 0.27345 -0.61670 0.66622
|
|
118 4S 0.07585 0.00000 1.29994 0.97259 -0.47672
|
|
119 5PX 0.00289 0.00000 -0.00014 -0.00572 0.00830
|
|
120 5PY -0.00207 0.00000 -0.00114 0.00510 0.00371
|
|
121 5PZ 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
122 6PX -0.01854 0.00000 0.00556 0.04345 -0.04834
|
|
123 6PY 0.01725 0.00000 0.01534 -0.03190 -0.00885
|
|
124 6PZ 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
125 7PX -0.05637 0.00000 -0.08994 -0.09742 -0.07325
|
|
126 7PY -0.03221 0.00000 -0.01968 0.01509 0.15288
|
|
127 7PZ 0.00000 0.03099 0.00000 0.00000 0.00000
|
|
128 8D 0 -0.00087 0.00000 -0.00075 0.00300 0.00023
|
|
129 8D+1 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
131 8D+2 -0.00039 0.00000 -0.00071 -0.00190 0.00110
|
|
132 8D-2 -0.00051 0.00000 -0.00043 0.00013 0.00215
|
|
133 9D 0 -0.00225 0.00000 0.00129 -0.00774 -0.02080
|
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134 9D+1 0.00000 -0.00589 0.00000 0.00000 0.00000
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|
135 9D-1 0.00000 0.00092 0.00000 0.00000 0.00000
|
|
136 9D+2 0.01002 0.00000 0.00848 0.00398 0.01596
|
|
137 9D-2 0.00027 0.00000 -0.00148 0.01106 -0.01415
|
|
138 10F 0 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00087 0.00000 -0.00038 -0.00218 0.00432
|
|
140 10F-1 0.00008 0.00000 0.00060 -0.00018 -0.00038
|
|
141 10F+2 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
143 10F+3 -0.00084 0.00000 0.00071 0.00111 -0.00214
|
|
144 10F-3 -0.00020 0.00000 -0.00042 -0.00219 -0.00050
|
|
145 4 H 1S -0.00160 0.00000 -0.00084 -0.00346 0.01900
|
|
146 2S 0.00950 0.00000 -0.03040 0.00333 0.03477
|
|
147 3S 0.76380 0.00000 -0.17412 0.39467 3.64835
|
|
148 4S 3.28053 0.00000 -1.60883 0.56658 0.99624
|
|
149 5PX 0.00288 0.00000 -0.00375 0.00029 -0.02360
|
|
150 5PY 0.00008 0.00000 0.00271 -0.00477 0.00489
|
|
151 5PZ 0.00000 0.00165 0.00000 0.00000 0.00000
|
|
152 6PX -0.03604 0.00000 0.02882 0.00685 0.20957
|
|
153 6PY 0.00543 0.00000 -0.01145 0.03655 -0.05234
|
|
154 6PZ 0.00000 -0.01681 0.00000 0.00000 0.00000
|
|
155 7PX 0.43503 0.00000 -0.23748 0.15056 0.81031
|
|
156 7PY -0.17324 0.00000 0.00010 -0.21159 -0.54231
|
|
157 7PZ 0.00000 0.08535 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00212 0.00000 -0.00108 0.00405 0.00063
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159 8D+1 0.00000 -0.00035 0.00000 0.00000 0.00000
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160 8D-1 0.00000 0.00023 0.00000 0.00000 0.00000
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161 8D+2 -0.00293 0.00000 0.00262 0.00249 0.00707
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162 8D-2 0.00295 0.00000 -0.00061 0.00037 0.00113
|
|
163 9D 0 -0.01766 0.00000 0.00311 -0.02619 -0.07701
|
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164 9D+1 0.00000 0.01091 0.00000 0.00000 0.00000
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|
165 9D-1 0.00000 -0.00122 0.00000 0.00000 0.00000
|
|
166 9D+2 0.01885 0.00000 -0.02179 -0.01193 0.05427
|
|
167 9D-2 -0.02704 0.00000 -0.00695 -0.01651 -0.08493
|
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168 10F 0 0.00000 -0.00132 0.00000 0.00000 0.00000
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|
169 10F+1 -0.00020 0.00000 -0.00022 0.00079 -0.00680
|
|
170 10F-1 0.00084 0.00000 0.00089 0.00154 0.00222
|
|
171 10F+2 0.00000 0.00181 0.00000 0.00000 0.00000
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|
172 10F-2 0.00000 -0.00126 0.00000 0.00000 0.00000
|
|
173 10F+3 -0.00041 0.00000 -0.00161 -0.00218 0.00341
|
|
174 10F-3 -0.00106 0.00000 -0.00202 -0.00226 -0.00754
|
|
175 5 H 1S 0.00132 -0.00197 0.00389 -0.00818 -0.01103
|
|
176 2S -0.00190 0.01252 -0.00506 -0.04463 -0.01600
|
|
177 3S -0.52000 0.78154 -0.72425 -1.36320 -1.82035
|
|
178 4S -1.87675 3.13258 -1.04563 -1.01115 -0.28695
|
|
179 5PX -0.00068 -0.00172 -0.00089 -0.00152 -0.00617
|
|
180 5PY 0.00102 -0.00084 0.00165 -0.00798 -0.00509
|
|
181 5PZ 0.00155 -0.00193 -0.00197 -0.00602 -0.00964
|
|
182 6PX 0.00555 0.01981 0.00783 0.02195 0.06269
|
|
183 6PY -0.00873 0.01212 0.00865 0.05858 0.03972
|
|
184 6PZ -0.02045 0.02145 0.01489 0.04682 0.08114
|
|
185 7PX 0.05862 -0.22974 0.15692 0.22874 0.20011
|
|
186 7PY 0.13922 -0.22706 0.11868 0.02337 0.27373
|
|
187 7PZ 0.28942 -0.35236 0.28195 0.35485 0.29400
|
|
188 8D 0 0.00170 -0.00166 0.00100 0.00111 -0.00292
|
|
189 8D+1 0.00141 -0.00251 0.00090 -0.00100 -0.00129
|
|
190 8D-1 0.00180 -0.00284 0.00053 -0.00087 -0.00100
|
|
191 8D+2 -0.00039 0.00025 0.00018 0.00231 -0.00202
|
|
192 8D-2 0.00079 -0.00154 0.00076 0.00131 0.00160
|
|
193 9D 0 -0.01949 0.00907 -0.02150 -0.03333 -0.01672
|
|
194 9D+1 -0.00864 0.02231 -0.02077 -0.02467 -0.03496
|
|
195 9D-1 -0.01707 0.02612 -0.01364 -0.01292 -0.03325
|
|
196 9D+2 0.00620 -0.00219 -0.00539 -0.01618 0.01099
|
|
197 9D-2 -0.00714 0.01443 -0.00905 -0.01606 -0.02673
|
|
198 10F 0 0.00159 0.00125 0.00102 0.00152 0.00034
|
|
199 10F+1 -0.00016 0.00004 0.00158 0.00315 0.00330
|
|
200 10F-1 0.00160 -0.00025 0.00041 0.00008 0.00264
|
|
201 10F+2 -0.00099 0.00014 0.00106 0.00115 0.00012
|
|
202 10F-2 0.00014 -0.00141 0.00025 -0.00031 0.00249
|
|
203 10F+3 -0.00041 0.00016 0.00012 0.00056 -0.00070
|
|
204 10F-3 -0.00069 -0.00026 0.00022 0.00029 0.00047
|
|
205 6 H 1S 0.00132 0.00197 0.00389 -0.00818 -0.01103
|
|
206 2S -0.00190 -0.01252 -0.00506 -0.04463 -0.01600
|
|
207 3S -0.52000 -0.78154 -0.72425 -1.36320 -1.82035
|
|
208 4S -1.87675 -3.13258 -1.04563 -1.01115 -0.28695
|
|
209 5PX -0.00068 0.00172 -0.00089 -0.00152 -0.00617
|
|
210 5PY 0.00102 0.00084 0.00165 -0.00798 -0.00509
|
|
211 5PZ -0.00155 -0.00193 0.00197 0.00602 0.00964
|
|
212 6PX 0.00555 -0.01981 0.00783 0.02195 0.06269
|
|
213 6PY -0.00873 -0.01212 0.00865 0.05858 0.03972
|
|
214 6PZ 0.02045 0.02145 -0.01489 -0.04682 -0.08114
|
|
215 7PX 0.05862 0.22974 0.15692 0.22874 0.20011
|
|
216 7PY 0.13922 0.22706 0.11868 0.02337 0.27373
|
|
217 7PZ -0.28942 -0.35236 -0.28195 -0.35485 -0.29400
|
|
218 8D 0 0.00170 0.00166 0.00100 0.00111 -0.00292
|
|
219 8D+1 -0.00141 -0.00251 -0.00090 0.00100 0.00129
|
|
220 8D-1 -0.00180 -0.00284 -0.00053 0.00087 0.00100
|
|
221 8D+2 -0.00039 -0.00025 0.00018 0.00231 -0.00202
|
|
222 8D-2 0.00079 0.00154 0.00076 0.00131 0.00160
|
|
223 9D 0 -0.01949 -0.00907 -0.02150 -0.03333 -0.01672
|
|
224 9D+1 0.00864 0.02231 0.02077 0.02467 0.03496
|
|
225 9D-1 0.01707 0.02612 0.01364 0.01292 0.03325
|
|
226 9D+2 0.00620 0.00219 -0.00539 -0.01618 0.01099
|
|
227 9D-2 -0.00714 -0.01443 -0.00905 -0.01606 -0.02673
|
|
228 10F 0 -0.00159 0.00125 -0.00102 -0.00152 -0.00034
|
|
229 10F+1 -0.00016 -0.00004 0.00158 0.00315 0.00330
|
|
230 10F-1 0.00160 0.00025 0.00041 0.00008 0.00264
|
|
231 10F+2 0.00099 0.00014 -0.00106 -0.00115 -0.00012
|
|
232 10F-2 -0.00014 -0.00141 -0.00025 0.00031 -0.00249
|
|
233 10F+3 -0.00041 -0.00016 0.00012 0.00056 -0.00070
|
|
234 10F-3 -0.00069 0.00026 0.00022 0.00029 0.00047
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.29495 0.30143 0.33587 0.33846 0.39559
|
|
1 1 C 1S 0.00000 0.00052 0.00000 0.02594 0.02923
|
|
2 2S 0.00000 -0.00415 0.00000 -0.05055 -0.05881
|
|
3 3S 0.00000 -0.15391 0.00000 -0.18753 -0.32937
|
|
4 4S 0.00000 0.84402 0.00000 0.19263 1.27342
|
|
5 5S 0.00000 2.67946 0.00000 4.06424 4.70189
|
|
6 6PX 0.00000 0.00562 0.00000 -0.00546 -0.01312
|
|
7 6PY 0.00000 -0.00791 0.00000 0.06600 0.01728
|
|
8 6PZ 0.03843 0.00000 0.01008 0.00000 0.00000
|
|
9 7PX 0.00000 -0.02836 0.00000 -0.01065 -0.02382
|
|
10 7PY 0.00000 0.02760 0.00000 0.23391 0.13488
|
|
11 7PZ 0.00193 0.00000 0.02571 0.00000 0.00000
|
|
12 8PX 0.00000 -1.11248 0.00000 0.14145 1.39199
|
|
13 8PY 0.00000 -0.09689 0.00000 -0.36960 -0.24315
|
|
14 8PZ -2.56815 0.00000 0.42627 0.00000 0.00000
|
|
15 9PX 0.00000 -1.48875 0.00000 0.39928 1.82085
|
|
16 9PY 0.00000 0.53596 0.00000 -1.23892 -2.08268
|
|
17 9PZ -3.91961 0.00000 -0.07578 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00300 0.00000 -0.00209 -0.00429
|
|
19 10D+1 0.01659 0.00000 -0.00120 0.00000 0.00000
|
|
20 10D-1 0.00935 0.00000 0.00468 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00500 0.00000 0.00131 0.00343
|
|
22 10D-2 0.00000 0.00344 0.00000 -0.00764 0.00721
|
|
23 11D 0 0.00000 -0.06082 0.00000 0.00684 0.09953
|
|
24 11D+1 -0.19094 0.00000 0.01681 0.00000 0.00000
|
|
25 11D-1 -0.16319 0.00000 0.01141 0.00000 0.00000
|
|
26 11D+2 0.00000 0.02708 0.00000 -0.01443 -0.01138
|
|
27 11D-2 0.00000 -0.04210 0.00000 0.01398 0.04687
|
|
28 12D 0 0.00000 -0.29619 0.00000 -0.16957 0.52259
|
|
29 12D+1 -1.09970 0.00000 -0.00042 0.00000 0.00000
|
|
30 12D-1 -0.55861 0.00000 0.43310 0.00000 0.00000
|
|
31 12D+2 0.00000 0.31430 0.00000 -0.47955 -0.72794
|
|
32 12D-2 0.00000 -0.49303 0.00000 0.03422 0.41245
|
|
33 13F 0 -0.00517 0.00000 0.00021 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00228 0.00000 0.00166 0.00780
|
|
35 13F-1 0.00000 0.00150 0.00000 -0.00290 0.00443
|
|
36 13F+2 -0.00488 0.00000 0.00025 0.00000 0.00000
|
|
37 13F-2 -0.01198 0.00000 -0.00049 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00160 0.00000 -0.00047 0.00112
|
|
39 13F-3 0.00000 0.00616 0.00000 -0.00223 -0.00410
|
|
40 14F 0 -0.04584 0.00000 -0.00040 0.00000 0.00000
|
|
41 14F+1 0.00000 0.03558 0.00000 0.02399 0.09340
|
|
42 14F-1 0.00000 -0.00241 0.00000 0.08014 0.05413
|
|
43 14F+2 -0.02422 0.00000 -0.00365 0.00000 0.00000
|
|
44 14F-2 -0.07577 0.00000 0.01117 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.03822 0.00000 -0.03380 0.03436
|
|
46 14F-3 0.00000 0.02949 0.00000 0.03187 0.08664
|
|
47 15G 0 0.00000 0.00418 0.00000 0.00287 0.00047
|
|
48 15G+1 -0.01778 0.00000 -0.00009 0.00000 0.00000
|
|
49 15G-1 -0.01260 0.00000 -0.00046 0.00000 0.00000
|
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50 15G+2 0.00000 -0.00324 0.00000 0.00138 0.01789
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51 15G-2 0.00000 0.00093 0.00000 0.00201 0.00557
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52 15G+3 -0.00105 0.00000 -0.00289 0.00000 0.00000
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53 15G-3 -0.00811 0.00000 -0.00113 0.00000 0.00000
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54 15G+4 0.00000 0.00277 0.00000 0.00789 0.00184
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55 15G-4 0.00000 -0.00415 0.00000 0.00466 0.00278
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56 2 S 1S 0.00000 -0.00890 0.00000 0.01144 -0.00225
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57 2S 0.00000 0.01611 0.00000 -0.01143 0.00068
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58 3S 0.00000 -0.05374 0.00000 0.08017 -0.02014
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59 4S 0.00000 -0.02074 0.00000 0.16960 -0.25331
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60 5S 0.00000 0.16622 0.00000 0.26423 0.84647
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61 6S 0.00000 -1.32035 0.00000 -2.98521 0.04078
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62 7PX 0.00000 -0.01247 0.00000 -0.05121 0.08089
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63 7PY 0.00000 -0.07568 0.00000 -0.11929 -0.08812
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64 7PZ -0.01238 0.00000 0.10303 0.00000 0.00000
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65 8PX 0.00000 0.03077 0.00000 0.00860 -0.02710
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66 8PY 0.00000 0.01778 0.00000 -0.00715 -0.01866
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67 8PZ 0.01771 0.00000 -0.06326 0.00000 0.00000
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68 9PX 0.00000 -0.05137 0.00000 0.04569 -0.13813
|
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69 9PY 0.00000 0.07181 0.00000 0.30582 0.30579
|
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70 9PZ -0.04684 0.00000 0.03806 0.00000 0.00000
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71 10PX 0.00000 0.03581 0.00000 0.20431 1.20408
|
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72 10PY 0.00000 0.52051 0.00000 -0.47605 -0.85758
|
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73 10PZ 0.24767 0.00000 -1.07031 0.00000 0.00000
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74 11PX 0.00000 -0.98858 0.00000 -0.32601 2.64602
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75 11PY 0.00000 -1.38413 0.00000 -1.76462 -2.60039
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76 11PZ 0.63855 0.00000 1.76633 0.00000 0.00000
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77 12D 0 0.00000 0.20269 0.00000 0.74696 -0.35298
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78 12D+1 0.28728 0.00000 0.03337 0.00000 0.00000
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79 12D-1 0.25658 0.00000 0.10309 0.00000 0.00000
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80 12D+2 0.00000 0.14666 0.00000 0.65097 2.05627
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81 12D-2 0.00000 -0.14400 0.00000 0.08569 -0.46393
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82 13D 0 0.00000 -0.03100 0.00000 0.01409 -0.06916
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83 13D+1 -0.02099 0.00000 -0.02546 0.00000 0.00000
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84 13D-1 -0.06514 0.00000 -0.04640 0.00000 0.00000
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85 13D+2 0.00000 -0.07775 0.00000 0.03028 0.17596
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86 13D-2 0.00000 0.02346 0.00000 0.03813 -0.04946
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87 14D 0 0.00000 -0.02564 0.00000 0.06973 -0.00456
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88 14D+1 0.03989 0.00000 -0.00240 0.00000 0.00000
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89 14D-1 -0.00995 0.00000 -0.01694 0.00000 0.00000
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90 14D+2 0.00000 0.03128 0.00000 0.00059 0.01311
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91 14D-2 0.00000 -0.02014 0.00000 0.04044 -0.04272
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92 15F 0 -0.04852 0.00000 -0.06093 0.00000 0.00000
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93 15F+1 0.00000 0.06310 0.00000 0.01487 -0.22478
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94 15F-1 0.00000 0.07618 0.00000 0.11585 0.09893
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95 15F+2 -0.06553 0.00000 -0.05187 0.00000 0.00000
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96 15F-2 0.07059 0.00000 0.00679 0.00000 0.00000
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97 15F+3 0.00000 -0.01540 0.00000 0.02288 0.28224
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98 15F-3 0.00000 0.06114 0.00000 0.12711 0.14686
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99 16F 0 0.00621 0.00000 0.01831 0.00000 0.00000
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100 16F+1 0.00000 -0.00587 0.00000 -0.00264 0.00721
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101 16F-1 0.00000 -0.01635 0.00000 -0.00341 0.00039
|
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102 16F+2 0.00907 0.00000 0.00934 0.00000 0.00000
|
|
103 16F-2 -0.00971 0.00000 -0.00070 0.00000 0.00000
|
|
104 16F+3 0.00000 -0.00436 0.00000 -0.00659 0.00340
|
|
105 16F-3 0.00000 -0.00742 0.00000 0.00128 -0.01247
|
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106 17G 0 0.00000 -0.00907 0.00000 -0.01183 0.00848
|
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107 17G+1 -0.00515 0.00000 0.00146 0.00000 0.00000
|
|
108 17G-1 -0.00720 0.00000 -0.00421 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.00317 0.00000 -0.01785 -0.03453
|
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110 17G-2 0.00000 0.00152 0.00000 0.00197 0.00149
|
|
111 17G+3 -0.00888 0.00000 -0.00379 0.00000 0.00000
|
|
112 17G-3 -0.00679 0.00000 -0.00226 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.01220 0.00000 -0.01468 0.00097
|
|
114 17G-4 0.00000 0.00707 0.00000 -0.00031 0.00146
|
|
115 3 H 1S 0.00000 0.03378 0.00000 -0.02812 0.02236
|
|
116 2S 0.00000 -0.02385 0.00000 -0.07303 0.13882
|
|
117 3S 0.00000 1.15568 0.00000 -0.28013 -2.93210
|
|
118 4S 0.00000 -0.06496 0.00000 0.40242 -3.18916
|
|
119 5PX 0.00000 0.00984 0.00000 -0.00700 -0.00394
|
|
120 5PY 0.00000 0.00271 0.00000 0.01198 -0.00093
|
|
121 5PZ 0.00657 0.00000 -0.00686 0.00000 0.00000
|
|
122 6PX 0.00000 -0.06015 0.00000 0.03673 0.03718
|
|
123 6PY 0.00000 -0.01878 0.00000 -0.03488 -0.00336
|
|
124 6PZ -0.01608 0.00000 0.03018 0.00000 0.00000
|
|
125 7PX 0.00000 -0.15234 0.00000 -0.13600 1.52243
|
|
126 7PY 0.00000 0.12061 0.00000 0.20702 -0.36174
|
|
127 7PZ 0.06703 0.00000 -0.09993 0.00000 0.00000
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128 8D 0 0.00000 0.00099 0.00000 0.00227 -0.00549
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129 8D+1 -0.00040 0.00000 0.00125 0.00000 0.00000
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130 8D-1 -0.00064 0.00000 0.00100 0.00000 0.00000
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131 8D+2 0.00000 0.00211 0.00000 -0.00108 0.00779
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132 8D-2 0.00000 -0.00034 0.00000 0.00032 -0.00587
|
|
133 9D 0 0.00000 -0.02742 0.00000 -0.00789 0.07231
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134 9D+1 -0.00500 0.00000 -0.00832 0.00000 0.00000
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135 9D-1 -0.00059 0.00000 -0.00636 0.00000 0.00000
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136 9D+2 0.00000 0.02393 0.00000 -0.00276 -0.10763
|
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137 9D-2 0.00000 -0.00498 0.00000 -0.00873 0.06646
|
|
138 10F 0 -0.00231 0.00000 -0.00044 0.00000 0.00000
|
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139 10F+1 0.00000 0.00474 0.00000 0.00067 -0.00687
|
|
140 10F-1 0.00000 -0.00056 0.00000 -0.00140 0.00115
|
|
141 10F+2 0.00173 0.00000 0.00139 0.00000 0.00000
|
|
142 10F-2 0.00038 0.00000 -0.00021 0.00000 0.00000
|
|
143 10F+3 0.00000 -0.00551 0.00000 0.00059 0.00480
|
|
144 10F-3 0.00000 0.00111 0.00000 0.00246 -0.00564
|
|
145 4 H 1S 0.00000 -0.01913 0.00000 0.01363 -0.00232
|
|
146 2S 0.00000 -0.03049 0.00000 0.04205 -0.02708
|
|
147 3S 0.00000 -2.63776 0.00000 0.18050 1.43749
|
|
148 4S 0.00000 -1.48276 0.00000 -0.21880 1.84580
|
|
149 5PX 0.00000 0.01425 0.00000 -0.00097 -0.00393
|
|
150 5PY 0.00000 -0.00954 0.00000 0.00495 -0.00125
|
|
151 5PZ -0.00119 0.00000 0.00373 0.00000 0.00000
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152 6PX 0.00000 -0.10880 0.00000 0.01355 0.01362
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153 6PY 0.00000 0.06436 0.00000 0.00425 -0.00836
|
|
154 6PZ -0.01687 0.00000 -0.01273 0.00000 0.00000
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155 7PX 0.00000 -0.78046 0.00000 -0.02387 0.41283
|
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156 7PY 0.00000 0.03894 0.00000 0.17156 -0.25183
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157 7PZ 0.00868 0.00000 -0.03993 0.00000 0.00000
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158 8D 0 0.00000 0.00119 0.00000 -0.00064 0.00140
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159 8D+1 -0.00194 0.00000 0.00276 0.00000 0.00000
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160 8D-1 -0.00353 0.00000 0.00150 0.00000 0.00000
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161 8D+2 0.00000 0.00272 0.00000 0.00113 0.00015
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162 8D-2 0.00000 0.00178 0.00000 -0.00014 -0.00009
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163 9D 0 0.00000 0.03747 0.00000 0.00428 -0.01883
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164 9D+1 0.01270 0.00000 -0.01862 0.00000 0.00000
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165 9D-1 0.01832 0.00000 -0.00861 0.00000 0.00000
|
|
166 9D+2 0.00000 -0.07969 0.00000 0.01250 0.00681
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167 9D-2 0.00000 0.03210 0.00000 0.02998 -0.02598
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168 10F 0 0.00050 0.00000 0.00046 0.00000 0.00000
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169 10F+1 0.00000 0.00446 0.00000 -0.00010 0.00059
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170 10F-1 0.00000 -0.00113 0.00000 -0.00214 0.00130
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|
171 10F+2 0.00001 0.00000 0.00027 0.00000 0.00000
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|
172 10F-2 0.00049 0.00000 -0.00051 0.00000 0.00000
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173 10F+3 0.00000 -0.00462 0.00000 0.00403 -0.00102
|
|
174 10F-3 0.00000 0.00428 0.00000 0.00498 -0.00149
|
|
175 5 H 1S 0.01902 0.00110 0.00599 -0.00783 0.01245
|
|
176 2S 0.01648 0.00344 0.00068 -0.02389 0.02083
|
|
177 3S 3.94974 0.22723 -0.32759 -0.56334 -1.88616
|
|
178 4S 1.42908 0.35873 -0.73302 -0.26711 -0.68733
|
|
179 5PX 0.01294 -0.00064 -0.00185 -0.00328 -0.00007
|
|
180 5PY 0.00696 -0.00320 0.00155 -0.00146 -0.00001
|
|
181 5PZ 0.02005 0.00041 0.00091 -0.00280 -0.00770
|
|
182 6PX -0.09473 -0.00607 0.00484 0.02544 0.02589
|
|
183 6PY -0.06795 0.02901 -0.00904 0.02193 0.02751
|
|
184 6PZ -0.17642 -0.00046 -0.00647 0.02490 0.07811
|
|
185 7PX -0.44297 0.02189 0.15584 0.04351 0.34066
|
|
186 7PY -0.61164 -0.08469 0.00029 0.02176 0.49897
|
|
187 7PZ -0.85340 -0.15244 0.23523 0.09799 0.57240
|
|
188 8D 0 0.00354 -0.00213 0.00114 0.00014 0.00016
|
|
189 8D+1 0.00052 -0.00015 0.00325 -0.00019 0.00131
|
|
190 8D-1 -0.00140 0.00050 0.00022 -0.00189 0.00088
|
|
191 8D+2 0.00326 0.00416 0.00156 -0.00011 -0.00298
|
|
192 8D-2 0.00169 -0.00166 -0.00058 0.00000 0.00137
|
|
193 9D 0 0.04542 0.02278 -0.01243 -0.00685 -0.03150
|
|
194 9D+1 0.08974 0.00054 -0.02641 -0.01465 -0.03626
|
|
195 9D-1 0.09590 0.00026 -0.00238 -0.00576 -0.06945
|
|
196 9D+2 -0.01654 -0.02203 -0.01369 -0.00071 0.03506
|
|
197 9D-2 0.04126 0.00990 0.00204 -0.01007 -0.03767
|
|
198 10F 0 -0.00025 -0.00127 0.00043 -0.00064 -0.00131
|
|
199 10F+1 -0.00702 0.00024 0.00050 0.00122 0.00090
|
|
200 10F-1 -0.00732 -0.00038 0.00020 0.00164 0.00610
|
|
201 10F+2 0.00060 0.00033 0.00075 -0.00017 -0.00471
|
|
202 10F-2 -0.00764 -0.00079 0.00039 0.00178 0.00587
|
|
203 10F+3 0.00180 -0.00019 0.00022 0.00001 -0.00292
|
|
204 10F-3 -0.00126 0.00028 -0.00044 0.00089 0.00005
|
|
205 6 H 1S -0.01902 0.00110 -0.00599 -0.00783 0.01245
|
|
206 2S -0.01648 0.00344 -0.00068 -0.02389 0.02083
|
|
207 3S -3.94974 0.22723 0.32759 -0.56334 -1.88616
|
|
208 4S -1.42908 0.35873 0.73302 -0.26711 -0.68733
|
|
209 5PX -0.01294 -0.00064 0.00185 -0.00328 -0.00007
|
|
210 5PY -0.00696 -0.00320 -0.00155 -0.00146 -0.00001
|
|
211 5PZ 0.02005 -0.00041 0.00091 0.00280 0.00770
|
|
212 6PX 0.09473 -0.00607 -0.00484 0.02544 0.02589
|
|
213 6PY 0.06795 0.02901 0.00904 0.02193 0.02751
|
|
214 6PZ -0.17642 0.00046 -0.00647 -0.02490 -0.07811
|
|
215 7PX 0.44297 0.02189 -0.15584 0.04351 0.34066
|
|
216 7PY 0.61164 -0.08469 -0.00029 0.02176 0.49897
|
|
217 7PZ -0.85340 0.15244 0.23523 -0.09799 -0.57240
|
|
218 8D 0 -0.00354 -0.00213 -0.00114 0.00014 0.00016
|
|
219 8D+1 0.00052 0.00015 0.00325 0.00019 -0.00131
|
|
220 8D-1 -0.00140 -0.00050 0.00022 0.00189 -0.00088
|
|
221 8D+2 -0.00326 0.00416 -0.00156 -0.00011 -0.00298
|
|
222 8D-2 -0.00169 -0.00166 0.00058 0.00000 0.00137
|
|
223 9D 0 -0.04542 0.02278 0.01243 -0.00685 -0.03150
|
|
224 9D+1 0.08974 -0.00054 -0.02641 0.01465 0.03626
|
|
225 9D-1 0.09590 -0.00026 -0.00238 0.00576 0.06945
|
|
226 9D+2 0.01654 -0.02203 0.01369 -0.00071 0.03506
|
|
227 9D-2 -0.04126 0.00990 -0.00204 -0.01007 -0.03767
|
|
228 10F 0 -0.00025 0.00127 0.00043 0.00064 0.00131
|
|
229 10F+1 0.00702 0.00024 -0.00050 0.00122 0.00090
|
|
230 10F-1 0.00732 -0.00038 -0.00020 0.00164 0.00610
|
|
231 10F+2 0.00060 -0.00033 0.00075 0.00017 0.00471
|
|
232 10F-2 -0.00764 0.00079 0.00039 -0.00178 -0.00587
|
|
233 10F+3 -0.00180 -0.00019 -0.00022 0.00001 -0.00292
|
|
234 10F-3 0.00126 0.00028 0.00044 0.00089 0.00005
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.41785 0.44192 0.45696 0.47632 0.50991
|
|
1 1 C 1S 0.00000 0.01096 0.00000 0.03297 0.05790
|
|
2 2S 0.00000 -0.02016 0.00000 -0.05839 -0.11061
|
|
3 3S 0.00000 -0.23767 0.00000 -0.62956 -0.49727
|
|
4 4S 0.00000 1.51595 0.00000 4.28737 2.07526
|
|
5 5S 0.00000 3.37772 0.00000 7.90863 8.74919
|
|
6 6PX 0.00000 0.02854 0.00000 -0.00447 0.01174
|
|
7 6PY 0.00000 -0.02292 0.00000 -0.06197 -0.02138
|
|
8 6PZ 0.01048 0.00000 -0.04849 0.00000 0.00000
|
|
9 7PX 0.00000 0.09883 0.00000 -0.02075 0.02916
|
|
10 7PY 0.00000 -0.03834 0.00000 -0.17069 0.07606
|
|
11 7PZ 0.03770 0.00000 -0.11505 0.00000 0.00000
|
|
12 8PX 0.00000 -1.49083 0.00000 0.16507 -0.45230
|
|
13 8PY 0.00000 0.54988 0.00000 2.29282 0.23029
|
|
14 8PZ 0.01145 0.00000 2.01431 0.00000 0.00000
|
|
15 9PX 0.00000 -2.48003 0.00000 0.74911 -1.00822
|
|
16 9PY 0.00000 0.25903 0.00000 3.20508 -0.86408
|
|
17 9PZ 0.34187 0.00000 3.71516 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00536 0.00000 -0.00474 0.00159
|
|
19 10D+1 0.00182 0.00000 -0.00627 0.00000 0.00000
|
|
20 10D-1 -0.01346 0.00000 0.00486 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00557 0.00000 -0.00547 0.00172
|
|
22 10D-2 0.00000 -0.00670 0.00000 -0.00024 0.00165
|
|
23 11D 0 0.00000 -0.06670 0.00000 0.11879 0.02113
|
|
24 11D+1 -0.01643 0.00000 0.14327 0.00000 0.00000
|
|
25 11D-1 0.02592 0.00000 0.11197 0.00000 0.00000
|
|
26 11D+2 0.00000 0.12731 0.00000 0.15212 0.06744
|
|
27 11D-2 0.00000 -0.05120 0.00000 0.02727 -0.01443
|
|
28 12D 0 0.00000 -0.71678 0.00000 0.93495 -0.21586
|
|
29 12D+1 -0.10289 0.00000 1.18359 0.00000 0.00000
|
|
30 12D-1 0.37697 0.00000 0.54351 0.00000 0.00000
|
|
31 12D+2 0.00000 0.83857 0.00000 0.85780 0.16174
|
|
32 12D-2 0.00000 -0.10031 0.00000 0.10658 -0.14617
|
|
33 13F 0 -0.00171 0.00000 0.00286 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00395 0.00000 0.01297 0.00619
|
|
35 13F-1 0.00000 0.00114 0.00000 0.00299 0.00078
|
|
36 13F+2 -0.00247 0.00000 0.00323 0.00000 0.00000
|
|
37 13F-2 -0.00395 0.00000 0.00197 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00512 0.00000 -0.00438 -0.00213
|
|
39 13F-3 0.00000 0.00180 0.00000 0.00265 -0.00142
|
|
40 14F 0 -0.03947 0.00000 0.04990 0.00000 0.00000
|
|
41 14F+1 0.00000 0.07400 0.00000 0.22587 0.12149
|
|
42 14F-1 0.00000 -0.00641 0.00000 0.13351 0.06623
|
|
43 14F+2 -0.04108 0.00000 0.03257 0.00000 0.00000
|
|
44 14F-2 0.06239 0.00000 0.07897 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.09801 0.00000 -0.06748 -0.03452
|
|
46 14F-3 0.00000 0.06639 0.00000 0.11526 0.12350
|
|
47 15G 0 0.00000 0.00488 0.00000 -0.00602 0.00697
|
|
48 15G+1 -0.01012 0.00000 0.01476 0.00000 0.00000
|
|
49 15G-1 0.00165 0.00000 0.00792 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.01360 0.00000 -0.00884 0.00660
|
|
51 15G-2 0.00000 0.00643 0.00000 0.03321 0.00476
|
|
52 15G+3 -0.00848 0.00000 -0.00081 0.00000 0.00000
|
|
53 15G-3 0.00182 0.00000 0.00425 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00765 0.00000 -0.00688 0.00817
|
|
55 15G-4 0.00000 -0.00861 0.00000 -0.01200 -0.00554
|
|
56 2 S 1S 0.00000 -0.01129 0.00000 -0.02387 0.02842
|
|
57 2S 0.00000 0.02194 0.00000 0.05878 -0.06965
|
|
58 3S 0.00000 -0.06850 0.00000 -0.13296 0.16053
|
|
59 4S 0.00000 -0.13725 0.00000 -0.08732 0.15368
|
|
60 5S 0.00000 -0.04850 0.00000 -1.08126 1.48359
|
|
61 6S 0.00000 1.69060 0.00000 5.04716 -7.71090
|
|
62 7PX 0.00000 0.08048 0.00000 -0.02283 -0.04407
|
|
63 7PY 0.00000 0.01797 0.00000 0.05896 -0.02030
|
|
64 7PZ 0.04395 0.00000 -0.01780 0.00000 0.00000
|
|
65 8PX 0.00000 -0.01085 0.00000 0.01183 -0.00369
|
|
66 8PY 0.00000 0.00282 0.00000 0.01884 -0.02955
|
|
67 8PZ -0.00461 0.00000 -0.00244 0.00000 0.00000
|
|
68 9PX 0.00000 -0.14668 0.00000 -0.08550 0.19698
|
|
69 9PY 0.00000 -0.03460 0.00000 -0.19528 0.21397
|
|
70 9PZ -0.06606 0.00000 0.05081 0.00000 0.00000
|
|
71 10PX 0.00000 0.53587 0.00000 1.51348 -1.62342
|
|
72 10PY 0.00000 -0.11260 0.00000 0.32622 -0.79099
|
|
73 10PZ -0.16188 0.00000 -0.02256 0.00000 0.00000
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|
74 11PX 0.00000 1.52411 0.00000 -0.06180 -1.37326
|
|
75 11PY 0.00000 -0.35719 0.00000 1.36327 -1.13479
|
|
76 11PZ 0.12562 0.00000 -0.74496 0.00000 0.00000
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|
77 12D 0 0.00000 -0.46945 0.00000 -0.33910 0.57640
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78 12D+1 0.56816 0.00000 0.41894 0.00000 0.00000
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79 12D-1 0.57992 0.00000 -0.74844 0.00000 0.00000
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80 12D+2 0.00000 0.52377 0.00000 0.05951 -0.50693
|
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81 12D-2 0.00000 0.64745 0.00000 -0.29957 0.25225
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82 13D 0 0.00000 -0.04196 0.00000 -0.10284 0.16047
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83 13D+1 -0.03465 0.00000 -0.01659 0.00000 0.00000
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84 13D-1 -0.00188 0.00000 0.03586 0.00000 0.00000
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85 13D+2 0.00000 0.07500 0.00000 0.13550 -0.10700
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86 13D-2 0.00000 -0.05252 0.00000 -0.02120 0.04605
|
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87 14D 0 0.00000 -0.03612 0.00000 0.06915 -0.06498
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88 14D+1 0.10447 0.00000 0.08967 0.00000 0.00000
|
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89 14D-1 0.07646 0.00000 -0.09222 0.00000 0.00000
|
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90 14D+2 0.00000 0.02282 0.00000 -0.02653 -0.00280
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91 14D-2 0.00000 0.10086 0.00000 -0.01863 -0.00945
|
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92 15F 0 -0.02042 0.00000 0.04625 0.00000 0.00000
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93 15F+1 0.00000 -0.09711 0.00000 -0.11044 0.20912
|
|
94 15F-1 0.00000 0.02971 0.00000 -0.10302 0.06988
|
|
95 15F+2 -0.05948 0.00000 0.04575 0.00000 0.00000
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96 15F-2 0.03047 0.00000 -0.05144 0.00000 0.00000
|
|
97 15F+3 0.00000 0.02609 0.00000 0.17404 -0.25522
|
|
98 15F-3 0.00000 -0.07681 0.00000 -0.13972 0.22189
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|
99 16F 0 0.00110 0.00000 -0.00532 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.00170 0.00000 -0.00992 -0.00410
|
|
101 16F-1 0.00000 -0.00158 0.00000 0.01944 0.00143
|
|
102 16F+2 0.00624 0.00000 0.00133 0.00000 0.00000
|
|
103 16F-2 -0.00058 0.00000 0.00695 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00987 0.00000 0.00613 0.00057
|
|
105 16F-3 0.00000 0.00794 0.00000 0.00894 0.00294
|
|
106 17G 0 0.00000 0.00319 0.00000 0.01654 -0.02341
|
|
107 17G+1 -0.00141 0.00000 0.00022 0.00000 0.00000
|
|
108 17G-1 -0.00690 0.00000 0.01073 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.00957 0.00000 -0.00858 0.00829
|
|
110 17G-2 0.00000 -0.00107 0.00000 0.00602 -0.00311
|
|
111 17G+3 -0.00744 0.00000 0.00462 0.00000 0.00000
|
|
112 17G-3 -0.00258 0.00000 0.00571 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00968 0.00000 0.02693 -0.04654
|
|
114 17G-4 0.00000 -0.01269 0.00000 -0.00286 0.01277
|
|
115 3 H 1S 0.00000 0.02000 0.00000 -0.00328 -0.02134
|
|
116 2S 0.00000 0.08847 0.00000 0.04856 -0.06609
|
|
117 3S 0.00000 -1.03093 0.00000 -2.00582 2.55292
|
|
118 4S 0.00000 -1.37555 0.00000 -0.23711 2.07032
|
|
119 5PX 0.00000 0.00728 0.00000 -0.01098 0.00243
|
|
120 5PY 0.00000 0.01230 0.00000 -0.00210 -0.00300
|
|
121 5PZ 0.01514 0.00000 0.01374 0.00000 0.00000
|
|
122 6PX 0.00000 -0.01289 0.00000 0.08055 -0.06469
|
|
123 6PY 0.00000 -0.02773 0.00000 0.00416 0.02133
|
|
124 6PZ -0.04024 0.00000 -0.03160 0.00000 0.00000
|
|
125 7PX 0.00000 0.83116 0.00000 0.89325 -1.40734
|
|
126 7PY 0.00000 0.06904 0.00000 -0.22286 0.12860
|
|
127 7PZ 0.23276 0.00000 0.20112 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.00436 0.00000 -0.00396 0.00302
|
|
129 8D+1 -0.00054 0.00000 -0.00244 0.00000 0.00000
|
|
130 8D-1 0.00018 0.00000 0.00073 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00414 0.00000 0.00268 -0.00690
|
|
132 8D-2 0.00000 -0.00434 0.00000 -0.00264 0.00046
|
|
133 9D 0 0.00000 0.04334 0.00000 0.06190 -0.06561
|
|
134 9D+1 -0.01281 0.00000 -0.00001 0.00000 0.00000
|
|
135 9D-1 0.00280 0.00000 -0.00113 0.00000 0.00000
|
|
136 9D+2 0.00000 -0.06148 0.00000 -0.08069 0.11487
|
|
137 9D-2 0.00000 0.01501 0.00000 0.04088 -0.02432
|
|
138 10F 0 -0.00436 0.00000 -0.00275 0.00000 0.00000
|
|
139 10F+1 0.00000 -0.00426 0.00000 -0.00328 0.00344
|
|
140 10F-1 0.00000 -0.00082 0.00000 0.00203 -0.00042
|
|
141 10F+2 0.00533 0.00000 0.00418 0.00000 0.00000
|
|
142 10F-2 -0.00119 0.00000 -0.00150 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00554 0.00000 0.00329 -0.00550
|
|
144 10F-3 0.00000 0.00493 0.00000 -0.00391 0.00289
|
|
145 4 H 1S 0.00000 0.02720 0.00000 0.00924 0.02113
|
|
146 2S 0.00000 -0.04000 0.00000 -0.05230 -0.00343
|
|
147 3S 0.00000 -3.37099 0.00000 -2.78860 -2.40342
|
|
148 4S 0.00000 -2.30864 0.00000 -1.61422 -2.07001
|
|
149 5PX 0.00000 0.00878 0.00000 0.00777 -0.00372
|
|
150 5PY 0.00000 0.00399 0.00000 -0.00490 -0.00145
|
|
151 5PZ -0.00393 0.00000 -0.00144 0.00000 0.00000
|
|
152 6PX 0.00000 -0.14833 0.00000 -0.14664 -0.07115
|
|
153 6PY 0.00000 0.02669 0.00000 0.03448 0.02298
|
|
154 6PZ 0.02507 0.00000 0.00790 0.00000 0.00000
|
|
155 7PX 0.00000 -1.19543 0.00000 -1.32298 -1.19414
|
|
156 7PY 0.00000 0.71308 0.00000 0.09960 0.29964
|
|
157 7PZ -0.15347 0.00000 0.06788 0.00000 0.00000
|
|
158 8D 0 0.00000 -0.00094 0.00000 0.00061 -0.00238
|
|
159 8D+1 0.00289 0.00000 -0.00226 0.00000 0.00000
|
|
160 8D-1 0.00239 0.00000 0.00084 0.00000 0.00000
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|
161 8D+2 0.00000 -0.00222 0.00000 0.00392 0.00304
|
|
162 8D-2 0.00000 -0.00265 0.00000 -0.00039 -0.00163
|
|
163 9D 0 0.00000 0.06628 0.00000 0.05714 0.05717
|
|
164 9D+1 -0.01405 0.00000 0.01276 0.00000 0.00000
|
|
165 9D-1 -0.01353 0.00000 0.00383 0.00000 0.00000
|
|
166 9D+2 0.00000 -0.05545 0.00000 -0.13479 -0.07961
|
|
167 9D-2 0.00000 0.08971 0.00000 0.02713 0.04593
|
|
168 10F 0 0.00125 0.00000 -0.00061 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00320 0.00000 0.00506 0.00470
|
|
170 10F-1 0.00000 -0.00175 0.00000 -0.00123 0.00026
|
|
171 10F+2 0.00061 0.00000 0.00164 0.00000 0.00000
|
|
172 10F-2 -0.00001 0.00000 0.00246 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00232 0.00000 -0.00923 -0.00280
|
|
174 10F-3 0.00000 0.00623 0.00000 0.00064 0.00497
|
|
175 5 H 1S -0.01793 -0.00758 0.02260 0.01423 0.01845
|
|
176 2S -0.05533 -0.00675 0.00195 -0.07300 0.02138
|
|
177 3S -0.40939 -0.17234 -2.66447 -3.72688 -1.28606
|
|
178 4S -0.09346 0.38464 -2.54219 -2.51787 -0.81062
|
|
179 5PX 0.00204 -0.00123 -0.00318 -0.00498 0.00422
|
|
180 5PY -0.00776 -0.00547 0.00447 -0.00502 0.00051
|
|
181 5PZ -0.00395 -0.00020 -0.00518 -0.00742 0.00310
|
|
182 6PX -0.00701 0.01274 0.04551 0.08685 0.00459
|
|
183 6PY 0.01558 0.01751 0.01772 0.05931 0.01923
|
|
184 6PZ 0.03196 0.01466 0.08022 0.15177 0.03522
|
|
185 7PX 0.12363 -0.05730 0.38302 0.75141 0.41475
|
|
186 7PY -0.38484 -0.19458 0.68272 0.45575 0.36155
|
|
187 7PZ 0.01914 0.21963 0.82147 1.29385 0.68921
|
|
188 8D 0 -0.00041 0.00422 -0.00007 0.00007 0.00182
|
|
189 8D+1 0.00066 -0.00175 0.00017 0.00057 0.00305
|
|
190 8D-1 -0.00220 -0.00056 0.00244 0.00156 0.00259
|
|
191 8D+2 0.00300 0.00143 -0.00327 0.00220 -0.00032
|
|
192 8D-2 -0.00192 -0.00056 0.00059 0.00064 0.00169
|
|
193 9D 0 -0.02547 -0.04437 -0.02892 -0.08609 -0.03310
|
|
194 9D+1 -0.01813 -0.00578 -0.04881 -0.10142 -0.05029
|
|
195 9D-1 0.03635 0.01116 -0.06842 -0.06551 -0.05591
|
|
196 9D+2 -0.03731 -0.01599 0.02450 -0.03334 0.00666
|
|
197 9D-2 0.02510 0.00019 -0.03897 -0.03231 -0.03183
|
|
198 10F 0 0.00425 0.00408 -0.00109 0.00288 -0.00117
|
|
199 10F+1 0.00343 0.00299 0.00093 0.00691 0.00274
|
|
200 10F-1 -0.00207 -0.00106 0.00237 0.00338 0.00463
|
|
201 10F+2 0.00572 0.00177 -0.00260 0.00329 -0.00143
|
|
202 10F-2 -0.00330 0.00102 0.00405 0.00230 0.00496
|
|
203 10F+3 0.00216 0.00006 -0.00275 0.00146 -0.00304
|
|
204 10F-3 0.00075 0.00090 0.00111 0.00038 0.00127
|
|
205 6 H 1S 0.01793 -0.00758 -0.02260 0.01423 0.01845
|
|
206 2S 0.05533 -0.00675 -0.00195 -0.07300 0.02138
|
|
207 3S 0.40939 -0.17234 2.66447 -3.72688 -1.28606
|
|
208 4S 0.09346 0.38464 2.54219 -2.51787 -0.81062
|
|
209 5PX -0.00204 -0.00123 0.00318 -0.00498 0.00422
|
|
210 5PY 0.00776 -0.00547 -0.00447 -0.00502 0.00051
|
|
211 5PZ -0.00395 0.00020 -0.00518 0.00742 -0.00310
|
|
212 6PX 0.00701 0.01274 -0.04551 0.08685 0.00459
|
|
213 6PY -0.01558 0.01751 -0.01772 0.05931 0.01923
|
|
214 6PZ 0.03196 -0.01466 0.08022 -0.15177 -0.03522
|
|
215 7PX -0.12363 -0.05730 -0.38302 0.75141 0.41475
|
|
216 7PY 0.38484 -0.19458 -0.68272 0.45575 0.36155
|
|
217 7PZ 0.01914 -0.21963 0.82147 -1.29385 -0.68921
|
|
218 8D 0 0.00041 0.00422 0.00007 0.00007 0.00182
|
|
219 8D+1 0.00066 0.00175 0.00017 -0.00057 -0.00305
|
|
220 8D-1 -0.00220 0.00056 0.00244 -0.00156 -0.00259
|
|
221 8D+2 -0.00300 0.00143 0.00327 0.00220 -0.00032
|
|
222 8D-2 0.00192 -0.00056 -0.00059 0.00064 0.00169
|
|
223 9D 0 0.02547 -0.04437 0.02892 -0.08609 -0.03310
|
|
224 9D+1 -0.01813 0.00578 -0.04881 0.10142 0.05029
|
|
225 9D-1 0.03635 -0.01116 -0.06842 0.06551 0.05591
|
|
226 9D+2 0.03731 -0.01599 -0.02450 -0.03334 0.00666
|
|
227 9D-2 -0.02510 0.00019 0.03897 -0.03231 -0.03183
|
|
228 10F 0 0.00425 -0.00408 -0.00109 -0.00288 0.00117
|
|
229 10F+1 -0.00343 0.00299 -0.00093 0.00691 0.00274
|
|
230 10F-1 0.00207 -0.00106 -0.00237 0.00338 0.00463
|
|
231 10F+2 0.00572 -0.00177 -0.00260 -0.00329 0.00143
|
|
232 10F-2 -0.00330 -0.00102 0.00405 -0.00230 -0.00496
|
|
233 10F+3 -0.00216 0.00006 0.00275 0.00146 -0.00304
|
|
234 10F-3 -0.00075 0.00090 -0.00111 0.00038 0.00127
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.51943 0.53559 0.64327 0.68610 0.74643
|
|
1 1 C 1S 0.00364 0.00000 -0.01322 0.00721 -0.00700
|
|
2 2S -0.00681 0.00000 0.01641 -0.00685 0.00720
|
|
3 3S -0.07444 0.00000 -0.49010 0.10760 -0.16768
|
|
4 4S 0.39435 0.00000 1.89042 -0.59360 0.74524
|
|
5 5S 1.37308 0.00000 9.05103 -1.88531 2.84236
|
|
6 6PX -0.10236 0.00000 0.00009 -0.03098 0.02007
|
|
7 6PY -0.01146 0.00000 0.02958 0.02531 -0.00914
|
|
8 6PZ 0.00000 -0.09739 0.00000 0.00000 0.00000
|
|
9 7PX -0.17173 0.00000 0.01520 -0.07641 0.08042
|
|
10 7PY -0.00463 0.00000 0.11614 0.01795 0.02697
|
|
11 7PZ 0.00000 -0.17917 0.00000 0.00000 0.00000
|
|
12 8PX 1.77020 0.00000 -0.55663 0.04507 0.88079
|
|
13 8PY 0.18535 0.00000 0.90234 0.47523 -0.21089
|
|
14 8PZ 0.00000 1.65278 0.00000 0.00000 0.00000
|
|
15 9PX 3.10359 0.00000 -0.52059 -0.06763 1.37325
|
|
16 9PY -0.09112 0.00000 -1.62886 0.98488 -0.29603
|
|
17 9PZ 0.00000 2.79150 0.00000 0.00000 0.00000
|
|
18 10D 0 0.01547 0.00000 -0.00854 0.00444 0.00735
|
|
19 10D+1 0.00000 0.02077 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01003 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00895 0.00000 -0.01389 -0.00352 -0.00025
|
|
22 10D-2 -0.00933 0.00000 0.00071 0.00348 -0.02629
|
|
23 11D 0 0.06909 0.00000 0.06900 -0.04686 0.04778
|
|
24 11D+1 0.00000 0.03347 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.10984 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.03315 0.00000 0.14630 -0.00661 -0.01998
|
|
27 11D-2 0.11491 0.00000 0.01377 -0.04444 0.14716
|
|
28 12D 0 0.71021 0.00000 -0.21555 -0.12228 0.30189
|
|
29 12D+1 0.00000 0.64938 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.84720 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.48367 0.00000 0.46403 -0.38228 -0.26513
|
|
32 12D-2 0.86701 0.00000 -0.14454 -0.45340 0.40892
|
|
33 13F 0 0.00000 0.00031 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00117 0.00000 0.00590 0.00129 0.00326
|
|
35 13F-1 0.00263 0.00000 -0.00111 -0.00143 0.00310
|
|
36 13F+2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00242 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00011 0.00000 -0.00022 0.00313 0.00605
|
|
39 13F-3 -0.00061 0.00000 -0.00099 -0.01079 -0.00091
|
|
40 14F 0 0.00000 0.00549 0.00000 0.00000 0.00000
|
|
41 14F+1 0.03376 0.00000 0.29402 -0.08398 0.04208
|
|
42 14F-1 0.02815 0.00000 0.15066 -0.05446 0.12269
|
|
43 14F+2 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00362 0.00000 0.00000 0.00000
|
|
45 14F+3 0.01165 0.00000 -0.12620 0.01517 -0.13400
|
|
46 14F-3 0.00822 0.00000 0.15554 0.11363 -0.04948
|
|
47 15G 0 -0.00249 0.00000 0.00727 -0.00218 -0.00145
|
|
48 15G+1 0.00000 0.00451 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00441 0.00000 0.00000 -0.00066 -0.01088
|
|
51 15G-2 0.00382 0.00000 0.03433 0.00340 0.00645
|
|
52 15G+3 0.00000 -0.00123 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00216 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00025 0.00000 0.01520 -0.01604 0.01508
|
|
55 15G-4 0.00125 0.00000 -0.01476 -0.00681 0.00798
|
|
56 2 S 1S 0.00252 0.00000 0.00282 -0.00469 0.00137
|
|
57 2S -0.00422 0.00000 -0.00327 0.00929 -0.00585
|
|
58 3S 0.01762 0.00000 0.02318 -0.03429 0.00543
|
|
59 4S 0.06437 0.00000 0.13857 -0.17685 -0.00239
|
|
60 5S 0.18074 0.00000 0.49374 -0.85607 0.28257
|
|
61 6S -1.53935 0.00000 -5.09817 5.94305 -1.70332
|
|
62 7PX 0.00880 0.00000 0.00946 -0.06809 0.02040
|
|
63 7PY 0.00272 0.00000 0.02178 0.00373 0.00262
|
|
64 7PZ 0.00000 -0.00500 0.00000 0.00000 0.00000
|
|
65 8PX -0.00489 0.00000 -0.01799 0.01336 0.01939
|
|
66 8PY -0.00352 0.00000 -0.03383 0.01334 -0.01855
|
|
67 8PZ 0.00000 0.00288 0.00000 0.00000 0.00000
|
|
68 9PX 0.04379 0.00000 0.11029 -0.08971 -0.12397
|
|
69 9PY 0.01403 0.00000 0.15450 -0.03879 0.09244
|
|
70 9PZ 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
71 10PX -0.58384 0.00000 -1.07170 2.45452 0.14346
|
|
72 10PY -0.08808 0.00000 -1.12976 -0.23982 -0.43265
|
|
73 10PZ 0.00000 0.05252 0.00000 0.00000 0.00000
|
|
74 11PX -0.38213 0.00000 -0.18428 1.42392 -0.54098
|
|
75 11PY -0.29880 0.00000 -1.27864 1.01318 -0.51969
|
|
76 11PZ 0.00000 -0.11368 0.00000 0.00000 0.00000
|
|
77 12D 0 0.26561 0.00000 0.38816 -1.61867 0.00660
|
|
78 12D+1 0.00000 -0.11643 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.36561 0.00000 0.00000 0.00000
|
|
80 12D+2 -0.32159 0.00000 -0.52521 1.39169 0.81518
|
|
81 12D-2 0.43365 0.00000 -0.27087 -0.58362 -0.32083
|
|
82 13D 0 0.01322 0.00000 0.06922 -0.06070 0.02405
|
|
83 13D+1 0.00000 -0.00362 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 -0.03632 0.00000 0.00000 0.00000
|
|
85 13D+2 -0.02578 0.00000 0.01461 0.21093 -0.04638
|
|
86 13D-2 -0.03415 0.00000 0.01537 -0.02142 0.01415
|
|
87 14D 0 -0.00200 0.00000 -0.03168 -0.07462 -0.02496
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88 14D+1 0.00000 -0.02684 0.00000 0.00000 0.00000
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89 14D-1 0.00000 0.04946 0.00000 0.00000 0.00000
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90 14D+2 -0.00778 0.00000 -0.03366 -0.00454 0.04224
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|
91 14D-2 0.03738 0.00000 -0.02898 0.01981 -0.07079
|
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92 15F 0 0.00000 -0.01108 0.00000 0.00000 0.00000
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93 15F+1 0.06103 0.00000 0.07850 -0.22937 -0.04075
|
|
94 15F-1 0.01551 0.00000 0.05504 0.00464 0.09507
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95 15F+2 0.00000 0.00794 0.00000 0.00000 0.00000
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96 15F-2 0.00000 0.03444 0.00000 0.00000 0.00000
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97 15F+3 -0.10321 0.00000 -0.14871 0.40091 0.04430
|
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98 15F-3 0.04307 0.00000 -0.01095 -0.15158 0.07299
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|
99 16F 0 0.00000 0.00611 0.00000 0.00000 0.00000
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|
100 16F+1 0.00062 0.00000 0.00052 -0.00331 0.00674
|
|
101 16F-1 -0.00157 0.00000 0.00993 0.00479 -0.00475
|
|
102 16F+2 0.00000 0.00332 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 -0.00433 0.00000 0.00000 0.00000
|
|
104 16F+3 0.01285 0.00000 0.00464 -0.01104 -0.01559
|
|
105 16F-3 -0.00002 0.00000 0.02723 0.01194 -0.01147
|
|
106 17G 0 -0.00869 0.00000 -0.01345 0.03714 -0.00387
|
|
107 17G+1 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00876 0.00000 0.01071 -0.03539 -0.02034
|
|
110 17G-2 -0.00516 0.00000 0.00285 0.01791 0.00380
|
|
111 17G+3 0.00000 0.00114 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00153 0.00000 0.00000 0.00000
|
|
113 17G+4 -0.01171 0.00000 -0.02822 0.04618 0.00600
|
|
114 17G-4 0.00821 0.00000 -0.00388 -0.01669 0.01599
|
|
115 3 H 1S 0.00597 0.00000 0.00096 -0.03510 0.00339
|
|
116 2S 0.00905 0.00000 -0.04677 0.07562 -0.03645
|
|
117 3S 1.08596 0.00000 1.76291 -5.29051 -0.29879
|
|
118 4S 0.04231 0.00000 -0.10735 -0.26961 0.21026
|
|
119 5PX 0.00991 0.00000 0.01197 -0.04616 -0.01373
|
|
120 5PY 0.00242 0.00000 0.00518 0.01478 -0.02374
|
|
121 5PZ 0.00000 -0.00704 0.00000 0.00000 0.00000
|
|
122 6PX -0.05318 0.00000 -0.07031 0.23909 0.05974
|
|
123 6PY 0.00499 0.00000 -0.01484 -0.05852 0.07176
|
|
124 6PZ 0.00000 0.02049 0.00000 0.00000 0.00000
|
|
125 7PX -0.26276 0.00000 -0.45388 1.13127 -0.33383
|
|
126 7PY 0.03096 0.00000 0.46136 0.06678 -0.56247
|
|
127 7PZ 0.00000 -0.13361 0.00000 0.00000 0.00000
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|
128 8D 0 -0.00073 0.00000 -0.00020 -0.00226 0.00481
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129 8D+1 0.00000 0.00008 0.00000 0.00000 0.00000
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130 8D-1 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
131 8D+2 -0.00238 0.00000 -0.00034 0.00228 -0.00089
|
|
132 8D-2 -0.00114 0.00000 0.00599 0.00052 -0.00007
|
|
133 9D 0 -0.00837 0.00000 -0.02172 0.07195 -0.03683
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134 9D+1 0.00000 0.00517 0.00000 0.00000 0.00000
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135 9D-1 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
136 9D+2 0.03153 0.00000 0.02400 -0.11624 0.02606
|
|
137 9D-2 -0.00250 0.00000 -0.05859 0.02227 0.01688
|
|
138 10F 0 0.00000 0.00139 0.00000 0.00000 0.00000
|
|
139 10F+1 -0.00021 0.00000 0.00011 -0.00253 0.00492
|
|
140 10F-1 -0.00084 0.00000 -0.00049 0.00086 0.00052
|
|
141 10F+2 0.00000 -0.00168 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00000 0.00132 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00138 0.00000 0.00110 0.00397 -0.00775
|
|
144 10F-3 0.00225 0.00000 0.00499 -0.00095 -0.00534
|
|
145 4 H 1S -0.03468 0.00000 -0.02536 -0.01435 0.00174
|
|
146 2S -0.09847 0.00000 -0.17566 -0.05052 -0.03835
|
|
147 3S 2.22013 0.00000 -3.87306 0.02923 1.07356
|
|
148 4S 3.09998 0.00000 -0.62661 0.32800 0.23351
|
|
149 5PX 0.01193 0.00000 0.02660 0.00906 0.00105
|
|
150 5PY 0.00438 0.00000 -0.00862 -0.00129 0.02717
|
|
151 5PZ 0.00000 -0.01747 0.00000 0.00000 0.00000
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|
152 6PX -0.02110 0.00000 -0.24948 -0.04860 0.01052
|
|
153 6PY -0.02348 0.00000 0.08144 -0.01159 -0.07124
|
|
154 6PZ 0.00000 0.04062 0.00000 0.00000 0.00000
|
|
155 7PX 1.49599 0.00000 -0.58718 0.20679 0.60076
|
|
156 7PY -0.14279 0.00000 0.32612 -0.64763 0.90296
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|
157 7PZ 0.00000 -0.60631 0.00000 0.00000 0.00000
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158 8D 0 0.00495 0.00000 0.00394 0.00145 0.00164
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159 8D+1 0.00000 0.00372 0.00000 0.00000 0.00000
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160 8D-1 0.00000 0.00309 0.00000 0.00000 0.00000
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161 8D+2 -0.00872 0.00000 -0.00815 -0.00022 -0.00418
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162 8D-2 0.00372 0.00000 0.00391 0.00654 -0.00391
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163 9D 0 -0.05173 0.00000 0.04701 -0.01847 -0.02550
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164 9D+1 0.00000 -0.07227 0.00000 0.00000 0.00000
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165 9D-1 0.00000 -0.01077 0.00000 0.00000 0.00000
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166 9D+2 0.10176 0.00000 -0.03146 -0.04837 0.10371
|
|
167 9D-2 -0.03826 0.00000 0.05662 -0.09655 0.09293
|
|
168 10F 0 0.00000 0.00634 0.00000 0.00000 0.00000
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169 10F+1 -0.00213 0.00000 0.00226 -0.00248 -0.00443
|
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170 10F-1 0.00103 0.00000 -0.00467 0.00403 -0.00607
|
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171 10F+2 0.00000 -0.00768 0.00000 0.00000 0.00000
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172 10F-2 0.00000 0.00271 0.00000 0.00000 0.00000
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173 10F+3 0.00741 0.00000 0.00136 -0.01049 0.02059
|
|
174 10F-3 -0.00053 0.00000 0.00382 -0.00846 0.01228
|
|
175 5 H 1S 0.01940 0.02880 -0.02491 -0.00087 -0.00874
|
|
176 2S 0.04805 0.07004 -0.15049 0.03895 -0.03325
|
|
177 3S -1.62389 -1.95321 -2.53091 0.48916 -1.58673
|
|
178 4S -1.67754 -2.48799 -0.14507 -0.38772 -0.35123
|
|
179 5PX -0.00981 0.01354 -0.01138 0.00280 -0.00915
|
|
180 5PY -0.00217 -0.00411 -0.00354 0.00288 -0.02084
|
|
181 5PZ 0.01042 0.00585 -0.02242 0.00515 -0.00219
|
|
182 6PX 0.03389 -0.02626 0.10022 -0.03680 0.06625
|
|
183 6PY 0.01955 0.02612 0.06388 -0.01933 0.08423
|
|
184 6PZ -0.00286 -0.00402 0.18864 -0.03604 0.05028
|
|
185 7PX 0.01050 0.89013 0.05607 0.03583 0.05650
|
|
186 7PY 0.22878 0.23481 0.30836 -0.12949 -0.35426
|
|
187 7PZ 1.05453 0.98298 0.18685 0.06124 0.47712
|
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188 8D 0 0.00615 0.00376 -0.00461 0.00138 0.00077
|
|
189 8D+1 0.00165 0.00659 -0.00606 0.00322 -0.00105
|
|
190 8D-1 0.00101 0.00436 -0.00344 -0.00072 -0.00355
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|
191 8D+2 -0.00077 0.00277 -0.00095 0.00154 -0.00139
|
|
192 8D-2 0.00380 0.00076 -0.00330 -0.00096 0.00119
|
|
193 9D 0 -0.09168 -0.03359 -0.01736 -0.02170 -0.04763
|
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194 9D+1 -0.01981 -0.08554 -0.03144 0.00408 -0.04287
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195 9D-1 -0.03409 -0.04258 -0.04399 0.02293 0.01805
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196 9D+2 0.01565 -0.03759 0.01125 -0.01336 -0.00676
|
|
197 9D-2 -0.02429 -0.02181 -0.01362 0.01302 -0.01525
|
|
198 10F 0 0.00758 -0.00106 -0.00183 0.00606 0.00554
|
|
199 10F+1 0.00236 0.00433 0.00189 -0.00219 0.00749
|
|
200 10F-1 0.00421 -0.00007 0.00223 -0.00108 -0.00254
|
|
201 10F+2 -0.00189 0.00617 -0.00167 0.00205 0.00329
|
|
202 10F-2 0.00046 0.00289 0.00492 -0.00087 -0.00058
|
|
203 10F+3 -0.00061 0.00245 -0.00111 0.00153 0.00373
|
|
204 10F-3 -0.00144 0.00160 -0.00227 -0.00031 0.00130
|
|
205 6 H 1S 0.01940 -0.02880 -0.02491 -0.00087 -0.00874
|
|
206 2S 0.04805 -0.07004 -0.15049 0.03895 -0.03325
|
|
207 3S -1.62389 1.95321 -2.53091 0.48916 -1.58673
|
|
208 4S -1.67754 2.48799 -0.14507 -0.38772 -0.35123
|
|
209 5PX -0.00981 -0.01354 -0.01138 0.00280 -0.00915
|
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210 5PY -0.00217 0.00411 -0.00354 0.00288 -0.02084
|
|
211 5PZ -0.01042 0.00585 0.02242 -0.00515 0.00219
|
|
212 6PX 0.03389 0.02626 0.10022 -0.03680 0.06625
|
|
213 6PY 0.01955 -0.02612 0.06388 -0.01933 0.08423
|
|
214 6PZ 0.00286 -0.00402 -0.18864 0.03604 -0.05028
|
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215 7PX 0.01050 -0.89013 0.05607 0.03583 0.05650
|
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216 7PY 0.22878 -0.23481 0.30836 -0.12949 -0.35426
|
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217 7PZ -1.05453 0.98298 -0.18685 -0.06124 -0.47712
|
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218 8D 0 0.00615 -0.00376 -0.00461 0.00138 0.00077
|
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219 8D+1 -0.00165 0.00659 0.00606 -0.00322 0.00105
|
|
220 8D-1 -0.00101 0.00436 0.00344 0.00072 0.00355
|
|
221 8D+2 -0.00077 -0.00277 -0.00095 0.00154 -0.00139
|
|
222 8D-2 0.00380 -0.00076 -0.00330 -0.00096 0.00119
|
|
223 9D 0 -0.09168 0.03359 -0.01736 -0.02170 -0.04763
|
|
224 9D+1 0.01981 -0.08554 0.03144 -0.00408 0.04287
|
|
225 9D-1 0.03409 -0.04258 0.04399 -0.02293 -0.01805
|
|
226 9D+2 0.01565 0.03759 0.01125 -0.01336 -0.00676
|
|
227 9D-2 -0.02429 0.02181 -0.01362 0.01302 -0.01525
|
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228 10F 0 -0.00758 -0.00106 0.00183 -0.00606 -0.00554
|
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229 10F+1 0.00236 -0.00433 0.00189 -0.00219 0.00749
|
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230 10F-1 0.00421 0.00007 0.00223 -0.00108 -0.00254
|
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231 10F+2 0.00189 0.00617 0.00167 -0.00205 -0.00329
|
|
232 10F-2 -0.00046 0.00289 -0.00492 0.00087 0.00058
|
|
233 10F+3 -0.00061 -0.00245 -0.00111 0.00153 0.00373
|
|
234 10F-3 -0.00144 -0.00160 -0.00227 -0.00031 0.00130
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.75854 0.77825 0.78399 0.84322 0.86134
|
|
1 1 C 1S 0.00000 0.03039 0.00000 -0.00457 0.00000
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2 2S 0.00000 -0.03453 0.00000 0.00425 0.00000
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3 3S 0.00000 0.29374 0.00000 -0.20834 0.00000
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4 4S 0.00000 -1.46382 0.00000 0.94247 0.00000
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5 5S 0.00000 -2.52197 0.00000 4.07387 0.00000
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6 6PX 0.00000 0.01774 0.00000 0.01454 0.00000
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7 6PY 0.00000 0.02992 0.00000 -0.00170 0.00000
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8 6PZ 0.03227 0.00000 0.01989 0.00000 -0.07212
|
|
9 7PX 0.00000 0.03518 0.00000 -0.12384 0.00000
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10 7PY 0.00000 0.05004 0.00000 0.04431 0.00000
|
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11 7PZ 0.11295 0.00000 0.02720 0.00000 0.04836
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12 8PX 0.00000 0.23212 0.00000 2.36807 0.00000
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13 8PY 0.00000 0.81234 0.00000 0.07588 0.00000
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14 8PZ 0.73339 0.00000 0.38920 0.00000 -4.74216
|
|
15 9PX 0.00000 0.68990 0.00000 0.87430 0.00000
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|
16 9PY 0.00000 -0.49787 0.00000 -0.93154 0.00000
|
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17 9PZ 1.36742 0.00000 0.75117 0.00000 -2.73010
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18 10D 0 0.00000 -0.00884 0.00000 -0.01776 0.00000
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19 10D+1 0.00744 0.00000 0.00566 0.00000 0.01796
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|
20 10D-1 -0.02460 0.00000 -0.01182 0.00000 0.00918
|
|
21 10D+2 0.00000 -0.01557 0.00000 0.01094 0.00000
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22 10D-2 0.00000 -0.01101 0.00000 0.00805 0.00000
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|
23 11D 0 0.00000 0.01985 0.00000 0.16990 0.00000
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|
24 11D+1 0.04639 0.00000 -0.00125 0.00000 -0.32713
|
|
25 11D-1 0.16636 0.00000 0.06849 0.00000 -0.18396
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26 11D+2 0.00000 -0.01789 0.00000 -0.09499 0.00000
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27 11D-2 0.00000 0.04823 0.00000 -0.00865 0.00000
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28 12D 0 0.00000 -0.41897 0.00000 1.75229 0.00000
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29 12D+1 0.11966 0.00000 0.25627 0.00000 -2.98998
|
|
30 12D-1 0.16448 0.00000 0.05675 0.00000 -2.24111
|
|
31 12D+2 0.00000 -1.06763 0.00000 -1.85907 0.00000
|
|
32 12D-2 0.00000 -0.01357 0.00000 2.10079 0.00000
|
|
33 13F 0 0.00720 0.00000 -0.00095 0.00000 0.00563
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|
34 13F+1 0.00000 0.00441 0.00000 0.00142 0.00000
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|
35 13F-1 0.00000 -0.01212 0.00000 -0.01561 0.00000
|
|
36 13F+2 0.00709 0.00000 0.00428 0.00000 0.00502
|
|
37 13F-2 0.00351 0.00000 0.00302 0.00000 0.00644
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|
38 13F+3 0.00000 0.00072 0.00000 -0.02201 0.00000
|
|
39 13F-3 0.00000 -0.01359 0.00000 0.00043 0.00000
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|
40 14F 0 -0.18943 0.00000 0.31110 0.00000 -0.19415
|
|
41 14F+1 0.00000 -0.20704 0.00000 0.07791 0.00000
|
|
42 14F-1 0.00000 0.07831 0.00000 0.31531 0.00000
|
|
43 14F+2 -0.06278 0.00000 -0.28361 0.00000 -0.10726
|
|
44 14F-2 0.11978 0.00000 -0.00278 0.00000 -0.35042
|
|
45 14F+3 0.00000 0.04740 0.00000 0.21383 0.00000
|
|
46 14F-3 0.00000 0.02773 0.00000 -0.01909 0.00000
|
|
47 15G 0 0.00000 -0.00725 0.00000 -0.01241 0.00000
|
|
48 15G+1 -0.01224 0.00000 -0.00356 0.00000 -0.04557
|
|
49 15G-1 -0.00527 0.00000 0.03637 0.00000 -0.03846
|
|
50 15G+2 0.00000 -0.00504 0.00000 0.01538 0.00000
|
|
51 15G-2 0.00000 -0.00673 0.00000 0.01842 0.00000
|
|
52 15G+3 -0.01719 0.00000 0.00347 0.00000 0.00858
|
|
53 15G-3 0.01233 0.00000 -0.03620 0.00000 -0.02032
|
|
54 15G+4 0.00000 -0.00498 0.00000 -0.00551 0.00000
|
|
55 15G-4 0.00000 0.00348 0.00000 0.01356 0.00000
|
|
56 2 S 1S 0.00000 -0.00251 0.00000 -0.00137 0.00000
|
|
57 2S 0.00000 0.02478 0.00000 0.00834 0.00000
|
|
58 3S 0.00000 0.00763 0.00000 -0.00205 0.00000
|
|
59 4S 0.00000 0.26304 0.00000 0.05039 0.00000
|
|
60 5S 0.00000 -1.59799 0.00000 -0.04485 0.00000
|
|
61 6S 0.00000 3.59777 0.00000 -1.10407 0.00000
|
|
62 7PX 0.00000 0.01721 0.00000 -0.03237 0.00000
|
|
63 7PY 0.00000 -0.07219 0.00000 0.00518 0.00000
|
|
64 7PZ 0.01051 0.00000 0.02021 0.00000 0.02789
|
|
65 8PX 0.00000 0.00057 0.00000 0.01690 0.00000
|
|
66 8PY 0.00000 0.03118 0.00000 -0.01227 0.00000
|
|
67 8PZ 0.01203 0.00000 -0.00277 0.00000 0.00110
|
|
68 9PX 0.00000 -0.08317 0.00000 -0.07822 0.00000
|
|
69 9PY 0.00000 0.05506 0.00000 0.10232 0.00000
|
|
70 9PZ -0.06993 0.00000 -0.01894 0.00000 -0.04270
|
|
71 10PX 0.00000 1.09503 0.00000 1.21526 0.00000
|
|
72 10PY 0.00000 -0.23893 0.00000 -0.98249 0.00000
|
|
73 10PZ 0.26510 0.00000 -0.17817 0.00000 -0.28866
|
|
74 11PX 0.00000 -0.21907 0.00000 1.07959 0.00000
|
|
75 11PY 0.00000 1.52901 0.00000 -0.57297 0.00000
|
|
76 11PZ -0.62161 0.00000 -0.55694 0.00000 0.10821
|
|
77 12D 0 0.00000 -0.84494 0.00000 -0.36529 0.00000
|
|
78 12D+1 0.30687 0.00000 -0.63014 0.00000 0.15885
|
|
79 12D-1 -0.91864 0.00000 -0.34244 0.00000 -0.36222
|
|
80 12D+2 0.00000 -0.95988 0.00000 1.26210 0.00000
|
|
81 12D-2 0.00000 -0.31322 0.00000 1.63454 0.00000
|
|
82 13D 0 0.00000 0.03349 0.00000 0.02348 0.00000
|
|
83 13D+1 -0.00858 0.00000 0.01895 0.00000 -0.06373
|
|
84 13D-1 0.02233 0.00000 0.00289 0.00000 -0.00705
|
|
85 13D+2 0.00000 0.25937 0.00000 0.11086 0.00000
|
|
86 13D-2 0.00000 -0.02166 0.00000 -0.04754 0.00000
|
|
87 14D 0 0.00000 -0.05020 0.00000 -0.04607 0.00000
|
|
88 14D+1 0.00078 0.00000 -0.04193 0.00000 0.00852
|
|
89 14D-1 -0.10948 0.00000 -0.04763 0.00000 -0.00596
|
|
90 14D+2 0.00000 -0.16122 0.00000 -0.01161 0.00000
|
|
91 14D-2 0.00000 -0.01649 0.00000 0.07518 0.00000
|
|
92 15F 0 -0.01285 0.00000 -0.01972 0.00000 0.03782
|
|
93 15F+1 0.00000 -0.05277 0.00000 -0.12764 0.00000
|
|
94 15F-1 0.00000 -0.04847 0.00000 0.06533 0.00000
|
|
95 15F+2 0.04576 0.00000 -0.01301 0.00000 0.04701
|
|
96 15F-2 0.04565 0.00000 0.01521 0.00000 -0.01138
|
|
97 15F+3 0.00000 0.05398 0.00000 -0.02590 0.00000
|
|
98 15F-3 0.00000 -0.16272 0.00000 0.29429 0.00000
|
|
99 16F 0 -0.00111 0.00000 0.00392 0.00000 -0.00299
|
|
100 16F+1 0.00000 -0.01258 0.00000 0.00473 0.00000
|
|
101 16F-1 0.00000 0.02330 0.00000 0.01340 0.00000
|
|
102 16F+2 -0.00790 0.00000 -0.00287 0.00000 -0.00273
|
|
103 16F-2 -0.00394 0.00000 -0.00029 0.00000 -0.00979
|
|
104 16F+3 0.00000 0.00949 0.00000 0.02078 0.00000
|
|
105 16F-3 0.00000 0.02521 0.00000 -0.02984 0.00000
|
|
106 17G 0 0.00000 0.01561 0.00000 0.00484 0.00000
|
|
107 17G+1 -0.01629 0.00000 0.01517 0.00000 -0.00063
|
|
108 17G-1 0.02328 0.00000 -0.00281 0.00000 0.01514
|
|
109 17G+2 0.00000 0.01399 0.00000 -0.02699 0.00000
|
|
110 17G-2 0.00000 0.01074 0.00000 -0.02900 0.00000
|
|
111 17G+3 0.00056 0.00000 -0.00944 0.00000 -0.00550
|
|
112 17G-3 0.00735 0.00000 0.01598 0.00000 0.01194
|
|
113 17G+4 0.00000 0.02140 0.00000 0.00592 0.00000
|
|
114 17G-4 0.00000 -0.00838 0.00000 -0.00946 0.00000
|
|
115 3 H 1S 0.00000 0.00183 0.00000 0.00159 0.00000
|
|
116 2S 0.00000 -0.00102 0.00000 0.12547 0.00000
|
|
117 3S 0.00000 -0.86003 0.00000 -1.66251 0.00000
|
|
118 4S 0.00000 -0.72009 0.00000 -0.49401 0.00000
|
|
119 5PX 0.00000 0.01153 0.00000 -0.01802 0.00000
|
|
120 5PY 0.00000 -0.01365 0.00000 -0.01985 0.00000
|
|
121 5PZ -0.02330 0.00000 0.03481 0.00000 0.01718
|
|
122 6PX 0.00000 -0.01703 0.00000 0.08148 0.00000
|
|
123 6PY 0.00000 0.05482 0.00000 0.09337 0.00000
|
|
124 6PZ 0.08989 0.00000 -0.15034 0.00000 -0.06992
|
|
125 7PX 0.00000 1.08444 0.00000 0.23935 0.00000
|
|
126 7PY 0.00000 -0.25611 0.00000 -1.16559 0.00000
|
|
127 7PZ -0.63105 0.00000 0.85279 0.00000 0.32348
|
|
128 8D 0 0.00000 -0.00619 0.00000 -0.00330 0.00000
|
|
129 8D+1 -0.00475 0.00000 0.00606 0.00000 0.00065
|
|
130 8D-1 -0.00113 0.00000 -0.00471 0.00000 0.00167
|
|
131 8D+2 0.00000 0.00490 0.00000 -0.00539 0.00000
|
|
132 8D-2 0.00000 0.00037 0.00000 -0.01244 0.00000
|
|
133 9D 0 0.00000 0.06476 0.00000 0.04428 0.00000
|
|
134 9D+1 0.03940 0.00000 -0.04395 0.00000 -0.00609
|
|
135 9D-1 -0.00036 0.00000 0.02342 0.00000 -0.01532
|
|
136 9D+2 0.00000 -0.09280 0.00000 0.01429 0.00000
|
|
137 9D-2 0.00000 0.00487 0.00000 0.10233 0.00000
|
|
138 10F 0 0.00276 0.00000 -0.00529 0.00000 -0.00392
|
|
139 10F+1 0.00000 -0.00466 0.00000 -0.00248 0.00000
|
|
140 10F-1 0.00000 0.00272 0.00000 0.00089 0.00000
|
|
141 10F+2 -0.00499 0.00000 0.00469 0.00000 0.00218
|
|
142 10F-2 0.00214 0.00000 0.00023 0.00000 -0.00156
|
|
143 10F+3 0.00000 0.00700 0.00000 -0.00135 0.00000
|
|
144 10F-3 0.00000 -0.00343 0.00000 -0.00420 0.00000
|
|
145 4 H 1S 0.00000 -0.00344 0.00000 -0.02822 0.00000
|
|
146 2S 0.00000 0.10451 0.00000 0.24979 0.00000
|
|
147 3S 0.00000 1.42383 0.00000 3.62128 0.00000
|
|
148 4S 0.00000 0.01466 0.00000 0.24214 0.00000
|
|
149 5PX 0.00000 -0.01400 0.00000 -0.01314 0.00000
|
|
150 5PY 0.00000 0.02909 0.00000 -0.00424 0.00000
|
|
151 5PZ -0.01403 0.00000 0.01158 0.00000 0.01407
|
|
152 6PX 0.00000 0.12722 0.00000 0.17395 0.00000
|
|
153 6PY 0.00000 -0.13583 0.00000 -0.03938 0.00000
|
|
154 6PZ 0.05215 0.00000 0.00881 0.00000 -0.05671
|
|
155 7PX 0.00000 -0.13942 0.00000 0.56129 0.00000
|
|
156 7PY 0.00000 0.27026 0.00000 -0.23513 0.00000
|
|
157 7PZ -0.49804 0.00000 0.82383 0.00000 -0.09334
|
|
158 8D 0 0.00000 -0.00737 0.00000 -0.00560 0.00000
|
|
159 8D+1 0.00262 0.00000 -0.00460 0.00000 0.00205
|
|
160 8D-1 -0.00097 0.00000 0.00844 0.00000 -0.00768
|
|
161 8D+2 0.00000 0.00629 0.00000 0.00603 0.00000
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|
162 8D-2 0.00000 -0.00007 0.00000 -0.00703 0.00000
|
|
163 9D 0 0.00000 0.00368 0.00000 0.02201 0.00000
|
|
164 9D+1 -0.04368 0.00000 0.15082 0.00000 -0.03817
|
|
165 9D-1 0.01409 0.00000 -0.09787 0.00000 0.01870
|
|
166 9D+2 0.00000 -0.02262 0.00000 -0.02264 0.00000
|
|
167 9D-2 0.00000 -0.02227 0.00000 -0.01024 0.00000
|
|
168 10F 0 0.00819 0.00000 -0.01676 0.00000 0.00136
|
|
169 10F+1 0.00000 -0.00501 0.00000 0.00828 0.00000
|
|
170 10F-1 0.00000 -0.00230 0.00000 -0.00429 0.00000
|
|
171 10F+2 -0.00228 0.00000 0.01384 0.00000 -0.00326
|
|
172 10F-2 0.00194 0.00000 -0.01293 0.00000 -0.00876
|
|
173 10F+3 0.00000 -0.00213 0.00000 -0.01372 0.00000
|
|
174 10F-3 0.00000 0.00424 0.00000 -0.00108 0.00000
|
|
175 5 H 1S -0.00682 -0.00563 -0.00032 -0.00060 -0.02457
|
|
176 2S 0.00860 0.05151 -0.00640 -0.17732 0.24146
|
|
177 3S -1.20970 0.55018 -0.63365 -3.25990 6.33735
|
|
178 4S -0.21895 0.03674 -0.10436 -0.31710 0.57655
|
|
179 5PX -0.00212 -0.00352 0.01801 -0.00641 0.01353
|
|
180 5PY -0.02542 0.01685 -0.01291 -0.00057 0.00606
|
|
181 5PZ -0.00556 0.00581 -0.01228 -0.01593 0.04135
|
|
182 6PX 0.01177 0.00744 -0.01262 0.07734 -0.16717
|
|
183 6PY 0.07530 -0.09002 0.05303 0.04891 -0.11739
|
|
184 6PZ 0.07048 -0.04974 0.03996 0.15694 -0.34933
|
|
185 7PX 0.12019 -0.00473 0.93929 0.65382 -0.46568
|
|
186 7PY -0.69030 -0.11028 -0.21938 0.15407 -0.65913
|
|
187 7PZ 0.43988 0.16109 -0.37832 0.31660 -0.77611
|
|
188 8D 0 0.00044 0.00364 -0.00337 -0.00386 0.00839
|
|
189 8D+1 0.00016 0.00493 0.00131 -0.00138 0.01092
|
|
190 8D-1 -0.00134 -0.00180 -0.00495 -0.00840 0.00605
|
|
191 8D+2 0.00030 0.00026 0.00021 -0.00029 0.00261
|
|
192 8D-2 -0.00403 -0.00152 0.00440 0.00302 0.00754
|
|
193 9D 0 -0.09686 -0.03377 0.09699 0.00851 0.01784
|
|
194 9D+1 -0.04256 -0.02654 -0.09525 -0.04811 0.02999
|
|
195 9D-1 0.02900 0.03930 0.05838 -0.00435 0.06426
|
|
196 9D+2 -0.02460 -0.04149 -0.05863 -0.02681 -0.01002
|
|
197 9D-2 0.05507 0.02196 -0.07699 -0.03090 0.03660
|
|
198 10F 0 0.01427 0.00420 -0.01614 -0.00795 0.00528
|
|
199 10F+1 0.01180 -0.00071 0.00440 -0.00422 0.00802
|
|
200 10F-1 -0.00049 0.00200 -0.01235 0.00420 0.00271
|
|
201 10F+2 0.00868 0.00571 0.01846 0.00286 0.00445
|
|
202 10F-2 -0.00790 -0.00049 0.00691 -0.00219 -0.00239
|
|
203 10F+3 0.00447 0.00515 -0.00058 0.00318 0.00466
|
|
204 10F-3 -0.00161 0.00257 0.00715 0.00031 -0.00610
|
|
205 6 H 1S 0.00682 -0.00563 0.00032 -0.00060 0.02457
|
|
206 2S -0.00860 0.05151 0.00640 -0.17732 -0.24146
|
|
207 3S 1.20970 0.55018 0.63365 -3.25990 -6.33735
|
|
208 4S 0.21895 0.03674 0.10436 -0.31710 -0.57655
|
|
209 5PX 0.00212 -0.00352 -0.01801 -0.00641 -0.01353
|
|
210 5PY 0.02542 0.01685 0.01291 -0.00057 -0.00606
|
|
211 5PZ -0.00556 -0.00581 -0.01228 0.01593 0.04135
|
|
212 6PX -0.01177 0.00744 0.01262 0.07734 0.16717
|
|
213 6PY -0.07530 -0.09002 -0.05303 0.04891 0.11739
|
|
214 6PZ 0.07048 0.04974 0.03996 -0.15694 -0.34933
|
|
215 7PX -0.12019 -0.00473 -0.93929 0.65382 0.46568
|
|
216 7PY 0.69030 -0.11028 0.21938 0.15407 0.65913
|
|
217 7PZ 0.43988 -0.16109 -0.37832 -0.31660 -0.77611
|
|
218 8D 0 -0.00044 0.00364 0.00337 -0.00386 -0.00839
|
|
219 8D+1 0.00016 -0.00493 0.00131 0.00138 0.01092
|
|
220 8D-1 -0.00134 0.00180 -0.00495 0.00840 0.00605
|
|
221 8D+2 -0.00030 0.00026 -0.00021 -0.00029 -0.00261
|
|
222 8D-2 0.00403 -0.00152 -0.00440 0.00302 -0.00754
|
|
223 9D 0 0.09686 -0.03377 -0.09699 0.00851 -0.01784
|
|
224 9D+1 -0.04256 0.02654 -0.09525 0.04811 0.02999
|
|
225 9D-1 0.02900 -0.03930 0.05838 0.00435 0.06426
|
|
226 9D+2 0.02460 -0.04149 0.05863 -0.02681 0.01002
|
|
227 9D-2 -0.05507 0.02196 0.07699 -0.03090 -0.03660
|
|
228 10F 0 0.01427 -0.00420 -0.01614 0.00795 0.00528
|
|
229 10F+1 -0.01180 -0.00071 -0.00440 -0.00422 -0.00802
|
|
230 10F-1 0.00049 0.00200 0.01235 0.00420 -0.00271
|
|
231 10F+2 0.00868 -0.00571 0.01846 -0.00286 0.00445
|
|
232 10F-2 -0.00790 0.00049 0.00691 0.00219 -0.00239
|
|
233 10F+3 -0.00447 0.00515 0.00058 0.00318 -0.00466
|
|
234 10F-3 0.00161 0.00257 -0.00715 0.00031 0.00610
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.86585 0.86991 0.89822 0.96735 0.97284
|
|
1 1 C 1S 0.00000 0.00561 0.01998 0.00000 0.01334
|
|
2 2S 0.00000 -0.00672 -0.02968 0.00000 -0.03149
|
|
3 3S 0.00000 -0.01208 -0.18001 0.00000 0.06669
|
|
4 4S 0.00000 0.52925 1.50483 0.00000 -1.31656
|
|
5 5S 0.00000 -3.48904 -3.08239 0.00000 -4.28107
|
|
6 6PX 0.00000 0.07501 -0.04752 0.00000 0.00531
|
|
7 6PY 0.00000 0.07119 0.12388 0.00000 -0.00744
|
|
8 6PZ 0.02604 0.00000 0.00000 0.04691 0.00000
|
|
9 7PX 0.00000 0.07047 -0.04969 0.00000 -0.00654
|
|
10 7PY 0.00000 -0.03001 -0.06894 0.00000 -0.18654
|
|
11 7PZ 0.01682 0.00000 0.00000 0.25031 0.00000
|
|
12 8PX 0.00000 4.23407 -2.53683 0.00000 0.97360
|
|
13 8PY 0.00000 2.06884 3.43527 0.00000 -0.78107
|
|
14 8PZ 1.01065 0.00000 0.00000 2.53586 0.00000
|
|
15 9PX 0.00000 2.84258 -1.91566 0.00000 0.45708
|
|
16 9PY 0.00000 2.67275 3.25571 0.00000 -0.17413
|
|
17 9PZ 1.04984 0.00000 0.00000 3.39125 0.00000
|
|
18 10D 0 0.00000 -0.00171 -0.00424 0.00000 -0.01112
|
|
19 10D+1 0.00350 0.00000 0.00000 0.01851 0.00000
|
|
20 10D-1 -0.00824 0.00000 0.00000 -0.00825 0.00000
|
|
21 10D+2 0.00000 0.00731 -0.00571 0.00000 -0.01257
|
|
22 10D-2 0.00000 -0.01558 0.00709 0.00000 -0.00142
|
|
23 11D 0 0.00000 0.25427 -0.06749 0.00000 0.08119
|
|
24 11D+1 0.02884 0.00000 0.00000 0.05836 0.00000
|
|
25 11D-1 0.07396 0.00000 0.00000 0.08046 0.00000
|
|
26 11D+2 0.00000 -0.15379 0.15023 0.00000 0.02848
|
|
27 11D-2 0.00000 0.19942 -0.09249 0.00000 0.04884
|
|
28 12D 0 0.00000 2.47044 0.32885 0.00000 1.49059
|
|
29 12D+1 0.53981 0.00000 0.00000 -0.24147 0.00000
|
|
30 12D-1 0.37238 0.00000 0.00000 -1.60466 0.00000
|
|
31 12D+2 0.00000 -0.04548 2.61000 0.00000 1.70576
|
|
32 12D-2 0.00000 0.54092 -0.00246 0.00000 1.05638
|
|
33 13F 0 0.00474 0.00000 0.00000 0.01052 0.00000
|
|
34 13F+1 0.00000 0.00084 -0.00281 0.00000 -0.02750
|
|
35 13F-1 0.00000 0.01641 0.00545 0.00000 0.00505
|
|
36 13F+2 -0.00379 0.00000 0.00000 0.01019 0.00000
|
|
37 13F-2 0.00218 0.00000 0.00000 0.03237 0.00000
|
|
38 13F+3 0.00000 0.00915 -0.00786 0.00000 0.00217
|
|
39 13F-3 0.00000 0.00543 0.02047 0.00000 0.01329
|
|
40 14F 0 -0.23919 0.00000 0.00000 0.11786 0.00000
|
|
41 14F+1 0.00000 0.05247 0.14700 0.00000 0.30872
|
|
42 14F-1 0.00000 0.07858 -0.03432 0.00000 -0.06443
|
|
43 14F+2 0.22559 0.00000 0.00000 0.13616 0.00000
|
|
44 14F-2 0.06406 0.00000 0.00000 -0.36413 0.00000
|
|
45 14F+3 0.00000 0.11206 -0.13265 0.00000 -0.03672
|
|
46 14F-3 0.00000 -0.13377 -0.06807 0.00000 -0.27248
|
|
47 15G 0 0.00000 -0.02999 -0.00128 0.00000 0.00716
|
|
48 15G+1 0.01354 0.00000 0.00000 0.04357 0.00000
|
|
49 15G-1 -0.01890 0.00000 0.00000 0.00581 0.00000
|
|
50 15G+2 0.00000 0.01788 -0.04366 0.00000 0.02119
|
|
51 15G-2 0.00000 0.02910 0.02200 0.00000 0.00038
|
|
52 15G+3 -0.00779 0.00000 0.00000 0.02686 0.00000
|
|
53 15G-3 0.03399 0.00000 0.00000 0.00326 0.00000
|
|
54 15G+4 0.00000 -0.03789 -0.00176 0.00000 0.02498
|
|
55 15G-4 0.00000 0.01909 -0.02708 0.00000 0.01742
|
|
56 2 S 1S 0.00000 -0.00026 0.00135 0.00000 -0.00678
|
|
57 2S 0.00000 -0.02439 -0.01845 0.00000 0.01847
|
|
58 3S 0.00000 -0.03233 -0.01071 0.00000 -0.04250
|
|
59 4S 0.00000 -0.33810 -0.12559 0.00000 -0.15938
|
|
60 5S 0.00000 0.26312 -0.56039 0.00000 -0.43286
|
|
61 6S 0.00000 3.88995 5.03124 0.00000 4.37301
|
|
62 7PX 0.00000 -0.00848 -0.00989 0.00000 -0.03392
|
|
63 7PY 0.00000 -0.01192 -0.07535 0.00000 -0.06922
|
|
64 7PZ 0.02547 0.00000 0.00000 0.02911 0.00000
|
|
65 8PX 0.00000 -0.01748 0.00458 0.00000 -0.00286
|
|
66 8PY 0.00000 0.04907 0.07767 0.00000 -0.03158
|
|
67 8PZ -0.00543 0.00000 0.00000 -0.03114 0.00000
|
|
68 9PX 0.00000 0.10560 0.07728 0.00000 0.01172
|
|
69 9PY 0.00000 -0.28967 -0.35041 0.00000 0.19274
|
|
70 9PZ -0.00910 0.00000 0.00000 0.07162 0.00000
|
|
71 10PX 0.00000 -0.48249 -1.01614 0.00000 0.83759
|
|
72 10PY 0.00000 2.13630 3.66783 0.00000 0.93943
|
|
73 10PZ -0.33730 0.00000 0.00000 -0.74289 0.00000
|
|
74 11PX 0.00000 -0.65650 -0.32422 0.00000 0.61861
|
|
75 11PY 0.00000 1.01196 2.39709 0.00000 1.38788
|
|
76 11PZ -0.62599 0.00000 0.00000 -0.68575 0.00000
|
|
77 12D 0 0.00000 -0.65726 -0.70741 0.00000 -0.87765
|
|
78 12D+1 -1.07702 0.00000 0.00000 0.28620 0.00000
|
|
79 12D-1 -0.04578 0.00000 0.00000 -1.26080 0.00000
|
|
80 12D+2 0.00000 -1.06295 -2.57727 0.00000 -0.25508
|
|
81 12D-2 0.00000 -0.83922 0.88514 0.00000 0.09515
|
|
82 13D 0 0.00000 0.03378 0.06414 0.00000 -0.16917
|
|
83 13D+1 0.00017 0.00000 0.00000 0.06485 0.00000
|
|
84 13D-1 -0.02163 0.00000 0.00000 0.14786 0.00000
|
|
85 13D+2 0.00000 -0.06930 -0.13614 0.00000 -0.05970
|
|
86 13D-2 0.00000 0.04218 0.00805 0.00000 -0.00474
|
|
87 14D 0 0.00000 0.01583 -0.00523 0.00000 -0.03210
|
|
88 14D+1 -0.06131 0.00000 0.00000 0.04584 0.00000
|
|
89 14D-1 -0.02416 0.00000 0.00000 -0.01744 0.00000
|
|
90 14D+2 0.00000 0.04549 0.03861 0.00000 0.00901
|
|
91 14D-2 0.00000 -0.03772 0.02065 0.00000 -0.00053
|
|
92 15F 0 0.08726 0.00000 0.00000 0.14331 0.00000
|
|
93 15F+1 0.00000 0.06045 0.07168 0.00000 -0.15982
|
|
94 15F-1 0.00000 -0.12809 -0.19533 0.00000 -0.14384
|
|
95 15F+2 -0.12889 0.00000 0.00000 0.18919 0.00000
|
|
96 15F-2 0.04393 0.00000 0.00000 -0.21231 0.00000
|
|
97 15F+3 0.00000 0.04970 -0.26705 0.00000 -0.00579
|
|
98 15F-3 0.00000 -0.19195 -0.20072 0.00000 -0.28962
|
|
99 16F 0 -0.01019 0.00000 0.00000 -0.02678 0.00000
|
|
100 16F+1 0.00000 -0.00302 0.01065 0.00000 0.00551
|
|
101 16F-1 0.00000 0.00481 0.00457 0.00000 0.00663
|
|
102 16F+2 0.01247 0.00000 0.00000 -0.03121 0.00000
|
|
103 16F-2 -0.00217 0.00000 0.00000 0.02032 0.00000
|
|
104 16F+3 0.00000 -0.01538 0.01896 0.00000 0.01039
|
|
105 16F-3 0.00000 0.00742 0.01691 0.00000 0.00469
|
|
106 17G 0 0.00000 0.01243 0.00569 0.00000 0.02438
|
|
107 17G+1 0.03348 0.00000 0.00000 -0.00224 0.00000
|
|
108 17G-1 -0.00001 0.00000 0.00000 0.02150 0.00000
|
|
109 17G+2 0.00000 0.02308 0.04298 0.00000 0.00955
|
|
110 17G-2 0.00000 0.00983 -0.01378 0.00000 -0.00630
|
|
111 17G+3 -0.02610 0.00000 0.00000 0.02082 0.00000
|
|
112 17G-3 0.00387 0.00000 0.00000 0.01189 0.00000
|
|
113 17G+4 0.00000 0.00837 0.02679 0.00000 0.04069
|
|
114 17G-4 0.00000 -0.00037 0.01077 0.00000 -0.02428
|
|
115 3 H 1S 0.00000 -0.00136 -0.00685 0.00000 -0.00753
|
|
116 2S 0.00000 -0.00859 -0.05146 0.00000 0.06195
|
|
117 3S 0.00000 0.25976 2.07821 0.00000 -1.68026
|
|
118 4S 0.00000 0.25996 0.73736 0.00000 -0.16047
|
|
119 5PX 0.00000 0.00396 0.00915 0.00000 -0.01768
|
|
120 5PY 0.00000 0.02337 -0.02065 0.00000 -0.00227
|
|
121 5PZ 0.05030 0.00000 0.00000 -0.00763 0.00000
|
|
122 6PX 0.00000 -0.02415 -0.06283 0.00000 0.09212
|
|
123 6PY 0.00000 -0.10431 0.10355 0.00000 0.01596
|
|
124 6PZ -0.21190 0.00000 0.00000 0.03979 0.00000
|
|
125 7PX 0.00000 -0.10772 -0.90797 0.00000 0.22503
|
|
126 7PY 0.00000 0.72668 -0.45458 0.00000 0.03283
|
|
127 7PZ 1.55366 0.00000 0.00000 -0.21501 0.00000
|
|
128 8D 0 0.00000 0.00112 0.00033 0.00000 -0.00174
|
|
129 8D+1 0.01206 0.00000 0.00000 -0.00212 0.00000
|
|
130 8D-1 -0.00153 0.00000 0.00000 0.00107 0.00000
|
|
131 8D+2 0.00000 0.00106 -0.00572 0.00000 -0.00053
|
|
132 8D-2 0.00000 0.00672 -0.00304 0.00000 0.00225
|
|
133 9D 0 0.00000 -0.01445 -0.02614 0.00000 0.03121
|
|
134 9D+1 -0.10206 0.00000 0.00000 0.01940 0.00000
|
|
135 9D-1 0.01405 0.00000 0.00000 -0.00354 0.00000
|
|
136 9D+2 0.00000 0.00491 0.07841 0.00000 -0.03903
|
|
137 9D-2 0.00000 -0.04630 0.00866 0.00000 -0.01974
|
|
138 10F 0 -0.00929 0.00000 0.00000 0.00079 0.00000
|
|
139 10F+1 0.00000 0.00065 0.00040 0.00000 -0.00127
|
|
140 10F-1 0.00000 -0.00119 0.00297 0.00000 -0.00076
|
|
141 10F+2 0.01095 0.00000 0.00000 -0.00405 0.00000
|
|
142 10F-2 -0.00341 0.00000 0.00000 -0.00312 0.00000
|
|
143 10F+3 0.00000 0.00342 -0.00511 0.00000 0.00382
|
|
144 10F-3 0.00000 0.00174 -0.00388 0.00000 0.00186
|
|
145 4 H 1S 0.00000 -0.00861 0.02290 0.00000 0.00273
|
|
146 2S 0.00000 0.05178 -0.04929 0.00000 -0.13869
|
|
147 3S 0.00000 5.49543 -4.81288 0.00000 2.15760
|
|
148 4S 0.00000 0.64152 -1.03775 0.00000 0.43960
|
|
149 5PX 0.00000 -0.04390 0.03411 0.00000 -0.01465
|
|
150 5PY 0.00000 -0.00040 -0.01216 0.00000 0.02418
|
|
151 5PZ -0.02008 0.00000 0.00000 -0.02283 0.00000
|
|
152 6PX 0.00000 0.34653 -0.29495 0.00000 0.07647
|
|
153 6PY 0.00000 -0.04354 0.09915 0.00000 -0.09439
|
|
154 6PZ 0.02964 0.00000 0.00000 0.06418 0.00000
|
|
155 7PX 0.00000 0.88167 -1.02870 0.00000 1.11053
|
|
156 7PY 0.00000 -1.06243 0.53206 0.00000 1.69572
|
|
157 7PZ -0.96475 0.00000 0.00000 -1.39251 0.00000
|
|
158 8D 0 0.00000 0.00035 0.00724 0.00000 -0.00144
|
|
159 8D+1 0.00264 0.00000 0.00000 0.00866 0.00000
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|
160 8D-1 -0.00059 0.00000 0.00000 -0.00406 0.00000
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|
161 8D+2 0.00000 0.01466 -0.00717 0.00000 -0.01364
|
|
162 8D-2 0.00000 0.00061 0.00001 0.00000 -0.01586
|
|
163 9D 0 0.00000 -0.09028 0.04150 0.00000 0.00287
|
|
164 9D+1 -0.13550 0.00000 0.00000 -0.16507 0.00000
|
|
165 9D-1 0.04904 0.00000 0.00000 0.02251 0.00000
|
|
166 9D+2 0.00000 0.02574 -0.06470 0.00000 0.22222
|
|
167 9D-2 0.00000 -0.14448 0.07713 0.00000 0.16911
|
|
168 10F 0 0.01743 0.00000 0.00000 0.01066 0.00000
|
|
169 10F+1 0.00000 -0.00186 0.00236 0.00000 0.00442
|
|
170 10F-1 0.00000 0.00363 0.00001 0.00000 -0.00807
|
|
171 10F+2 -0.01542 0.00000 0.00000 -0.02278 0.00000
|
|
172 10F-2 0.01245 0.00000 0.00000 0.00154 0.00000
|
|
173 10F+3 0.00000 -0.00714 -0.00150 0.00000 0.02838
|
|
174 10F-3 0.00000 -0.01450 -0.00212 0.00000 0.00750
|
|
175 5 H 1S 0.00534 0.02130 0.00988 -0.01698 0.01558
|
|
176 2S -0.00537 -0.03275 -0.08983 0.27806 -0.20516
|
|
177 3S -1.33371 -3.31126 -0.06318 -1.93112 0.05733
|
|
178 4S -0.19791 -0.47642 -0.10573 -1.53922 0.14246
|
|
179 5PX -0.00895 -0.02689 0.01275 -0.00171 -0.00243
|
|
180 5PY -0.00911 -0.01964 -0.00651 0.00418 0.02250
|
|
181 5PZ -0.00477 -0.01285 -0.00184 -0.02213 0.00023
|
|
182 6PX 0.01405 0.14787 -0.02522 0.01392 0.03625
|
|
183 6PY 0.04992 0.11660 0.03173 -0.00773 -0.06144
|
|
184 6PZ 0.07358 0.15608 0.03330 0.05572 0.04590
|
|
185 7PX -0.41599 -0.05477 0.48142 0.79639 -0.53415
|
|
186 7PY -0.05476 0.11235 -0.32822 1.57087 1.35726
|
|
187 7PZ 0.44774 0.77689 0.00294 0.05199 -0.54076
|
|
188 8D 0 -0.00098 -0.00352 -0.00050 -0.00532 -0.00742
|
|
189 8D+1 -0.00268 -0.00657 -0.00143 0.00293 -0.00902
|
|
190 8D-1 -0.00053 -0.00436 -0.00001 0.01074 0.00567
|
|
191 8D+2 -0.00028 0.00016 0.00594 -0.00490 -0.00907
|
|
192 8D-2 -0.00490 0.00149 -0.00078 0.00792 0.00415
|
|
193 9D 0 -0.07759 -0.06258 0.00355 0.07938 0.09825
|
|
194 9D+1 0.04486 -0.02158 -0.03112 -0.08812 0.08387
|
|
195 9D-1 -0.03237 -0.02799 0.04548 -0.20027 -0.08600
|
|
196 9D+2 0.03257 -0.00107 -0.06243 0.04662 0.12401
|
|
197 9D-2 0.06007 -0.01320 0.01502 -0.13036 -0.04004
|
|
198 10F 0 0.01191 0.00836 -0.00134 -0.01847 -0.01320
|
|
199 10F+1 -0.00125 0.00255 0.00590 0.00338 -0.00633
|
|
200 10F-1 0.00638 0.00210 -0.01116 0.01338 0.00013
|
|
201 10F+2 -0.00734 -0.00076 0.01027 -0.00573 -0.01789
|
|
202 10F-2 -0.00713 -0.00696 -0.00556 0.02206 0.00022
|
|
203 10F+3 0.00229 0.00116 0.00505 -0.00245 -0.00935
|
|
204 10F-3 -0.00438 -0.00330 0.00071 0.00061 -0.00597
|
|
205 6 H 1S -0.00534 0.02130 0.00988 0.01698 0.01558
|
|
206 2S 0.00537 -0.03275 -0.08983 -0.27806 -0.20516
|
|
207 3S 1.33371 -3.31126 -0.06318 1.93112 0.05733
|
|
208 4S 0.19791 -0.47642 -0.10573 1.53922 0.14246
|
|
209 5PX 0.00895 -0.02689 0.01275 0.00171 -0.00243
|
|
210 5PY 0.00911 -0.01964 -0.00651 -0.00418 0.02250
|
|
211 5PZ -0.00477 0.01285 0.00184 -0.02213 -0.00023
|
|
212 6PX -0.01405 0.14787 -0.02522 -0.01392 0.03625
|
|
213 6PY -0.04992 0.11660 0.03173 0.00773 -0.06144
|
|
214 6PZ 0.07358 -0.15608 -0.03330 0.05572 -0.04590
|
|
215 7PX 0.41599 -0.05477 0.48142 -0.79639 -0.53415
|
|
216 7PY 0.05476 0.11235 -0.32822 -1.57087 1.35726
|
|
217 7PZ 0.44774 -0.77689 -0.00294 0.05199 0.54076
|
|
218 8D 0 0.00098 -0.00352 -0.00050 0.00532 -0.00742
|
|
219 8D+1 -0.00268 0.00657 0.00143 0.00293 0.00902
|
|
220 8D-1 -0.00053 0.00436 0.00001 0.01074 -0.00567
|
|
221 8D+2 0.00028 0.00016 0.00594 0.00490 -0.00907
|
|
222 8D-2 0.00490 0.00149 -0.00078 -0.00792 0.00415
|
|
223 9D 0 0.07759 -0.06258 0.00355 -0.07938 0.09825
|
|
224 9D+1 0.04486 0.02158 0.03112 -0.08812 -0.08387
|
|
225 9D-1 -0.03237 0.02799 -0.04548 -0.20027 0.08600
|
|
226 9D+2 -0.03257 -0.00107 -0.06243 -0.04662 0.12401
|
|
227 9D-2 -0.06007 -0.01320 0.01502 0.13036 -0.04004
|
|
228 10F 0 0.01191 -0.00836 0.00134 -0.01847 0.01320
|
|
229 10F+1 0.00125 0.00255 0.00590 -0.00338 -0.00633
|
|
230 10F-1 -0.00638 0.00210 -0.01116 -0.01338 0.00013
|
|
231 10F+2 -0.00734 0.00076 -0.01027 -0.00573 0.01789
|
|
232 10F-2 -0.00713 0.00696 0.00556 0.02206 -0.00022
|
|
233 10F+3 -0.00229 0.00116 0.00505 0.00245 -0.00935
|
|
234 10F-3 0.00438 -0.00330 0.00071 -0.00061 -0.00597
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 0.97658 1.06101 1.09747 1.12366 1.12746
|
|
1 1 C 1S 0.00131 0.01080 0.00000 -0.01358 0.00000
|
|
2 2S 0.00443 -0.00738 0.00000 0.02504 0.00000
|
|
3 3S 0.20582 0.28864 0.00000 -0.16897 0.00000
|
|
4 4S -1.11581 -1.99080 0.00000 2.27833 0.00000
|
|
5 5S -2.12952 -1.55744 0.00000 1.04286 0.00000
|
|
6 6PX -0.00904 0.00210 0.00000 0.05167 0.00000
|
|
7 6PY -0.02305 -0.00718 0.00000 -0.00622 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00244 0.00000 -0.07945
|
|
9 7PX -0.02564 -0.00935 0.00000 0.23603 0.00000
|
|
10 7PY -0.01280 -0.05550 0.00000 0.03095 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.05155 0.00000 -0.44824
|
|
12 8PX -1.13937 -1.38968 0.00000 7.38838 0.00000
|
|
13 8PY -0.07599 0.26479 0.00000 1.09476 0.00000
|
|
14 8PZ 0.00000 0.00000 1.44118 0.00000 -10.33578
|
|
15 9PX -2.11786 0.49202 0.00000 1.79070 0.00000
|
|
16 9PY 0.56748 0.05707 0.00000 0.18485 0.00000
|
|
17 9PZ 0.00000 0.00000 0.45245 0.00000 -2.74287
|
|
18 10D 0 -0.00296 0.00619 0.00000 -0.02835 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.01741 0.00000 0.02459
|
|
20 10D-1 0.00000 0.00000 -0.01971 0.00000 0.02255
|
|
21 10D+2 0.00453 -0.00709 0.00000 0.01445 0.00000
|
|
22 10D-2 0.00884 0.00264 0.00000 -0.02416 0.00000
|
|
23 11D 0 -0.05078 -0.12211 0.00000 0.59073 0.00000
|
|
24 11D+1 0.00000 0.00000 0.29431 0.00000 -0.57273
|
|
25 11D-1 0.00000 0.00000 -0.02468 0.00000 -0.58836
|
|
26 11D+2 -0.01535 0.04248 0.00000 -0.29962 0.00000
|
|
27 11D-2 0.06626 -0.10480 0.00000 0.31363 0.00000
|
|
28 12D 0 -1.19412 -1.00219 0.00000 3.76503 0.00000
|
|
29 12D+1 0.00000 0.00000 3.53547 0.00000 -2.21412
|
|
30 12D-1 0.00000 0.00000 -2.23041 0.00000 -3.04071
|
|
31 12D+2 -0.29521 0.11711 0.00000 -2.06177 0.00000
|
|
32 12D-2 1.65482 -1.10335 0.00000 -0.31858 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00413 0.00000 -0.01515
|
|
34 13F+1 0.00120 -0.00339 0.00000 0.01589 0.00000
|
|
35 13F-1 -0.01492 -0.00786 0.00000 0.02364 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00395 0.00000 -0.01223
|
|
37 13F-2 0.00000 0.00000 -0.00194 0.00000 -0.04029
|
|
38 13F+3 -0.00617 0.00062 0.00000 0.02033 0.00000
|
|
39 13F-3 0.00322 -0.00640 0.00000 -0.00814 0.00000
|
|
40 14F 0 0.00000 0.00000 0.08225 0.00000 -0.01257
|
|
41 14F+1 -0.21350 -0.11998 0.00000 -0.01131 0.00000
|
|
42 14F-1 0.19578 -0.10661 0.00000 0.22505 0.00000
|
|
43 14F+2 0.00000 0.00000 0.10933 0.00000 0.05025
|
|
44 14F-2 0.00000 0.00000 0.17867 0.00000 -0.14003
|
|
45 14F+3 -0.11257 0.07901 0.00000 0.06797 0.00000
|
|
46 14F-3 -0.18144 0.09687 0.00000 -0.12864 0.00000
|
|
47 15G 0 -0.01066 0.00222 0.00000 -0.00281 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00794 0.00000 -0.02652
|
|
49 15G-1 0.00000 0.00000 0.00066 0.00000 -0.02285
|
|
50 15G+2 -0.03836 0.00060 0.00000 0.01134 0.00000
|
|
51 15G-2 -0.00899 -0.00351 0.00000 0.01040 0.00000
|
|
52 15G+3 0.00000 0.00000 0.02323 0.00000 0.01355
|
|
53 15G-3 0.00000 0.00000 0.00797 0.00000 -0.01157
|
|
54 15G+4 0.01518 -0.01638 0.00000 -0.01484 0.00000
|
|
55 15G-4 0.00631 -0.01049 0.00000 0.01468 0.00000
|
|
56 2 S 1S -0.00283 -0.01253 0.00000 -0.00824 0.00000
|
|
57 2S 0.03248 0.07282 0.00000 0.01972 0.00000
|
|
58 3S 0.01686 -0.01058 0.00000 -0.04617 0.00000
|
|
59 4S 0.61904 1.47825 0.00000 0.22117 0.00000
|
|
60 5S -1.93184 -4.56639 0.00000 -0.95098 0.00000
|
|
61 6S -1.66390 -5.22039 0.00000 -1.25530 0.00000
|
|
62 7PX -0.00556 0.10509 0.00000 0.01110 0.00000
|
|
63 7PY 0.02735 -0.03272 0.00000 0.01771 0.00000
|
|
64 7PZ 0.00000 0.00000 0.03240 0.00000 0.06789
|
|
65 8PX -0.00212 -0.00073 0.00000 -0.02470 0.00000
|
|
66 8PY 0.02936 0.01988 0.00000 0.00038 0.00000
|
|
67 8PZ 0.00000 0.00000 -0.02906 0.00000 0.02057
|
|
68 9PX 0.10765 0.14742 0.00000 0.16954 0.00000
|
|
69 9PY -0.16536 -0.07705 0.00000 -0.04973 0.00000
|
|
70 9PZ 0.00000 0.00000 0.05651 0.00000 -0.24645
|
|
71 10PX -1.89399 -7.05063 0.00000 -2.17790 0.00000
|
|
72 10PY 0.15885 1.21810 0.00000 0.16011 0.00000
|
|
73 10PZ 0.00000 0.00000 -0.79878 0.00000 0.02360
|
|
74 11PX -0.71565 -2.00689 0.00000 -0.36510 0.00000
|
|
75 11PY 0.45641 0.95278 0.00000 0.02376 0.00000
|
|
76 11PZ 0.00000 0.00000 -0.20776 0.00000 -0.16430
|
|
77 12D 0 0.67258 1.72422 0.00000 0.15620 0.00000
|
|
78 12D+1 0.00000 0.00000 -0.47991 0.00000 0.04946
|
|
79 12D-1 0.00000 0.00000 -1.19707 0.00000 -0.48320
|
|
80 12D+2 -1.51945 -3.46837 0.00000 -0.66024 0.00000
|
|
81 12D-2 0.60146 0.66300 0.00000 -0.71972 0.00000
|
|
82 13D 0 -0.01896 0.25143 0.00000 0.06569 0.00000
|
|
83 13D+1 0.00000 0.00000 0.16623 0.00000 -0.07450
|
|
84 13D-1 0.00000 0.00000 0.42679 0.00000 0.11892
|
|
85 13D+2 0.00249 -0.40468 0.00000 -0.05624 0.00000
|
|
86 13D-2 -0.22880 0.19369 0.00000 0.24384 0.00000
|
|
87 14D 0 -0.05087 -0.06279 0.00000 -0.00733 0.00000
|
|
88 14D+1 0.00000 0.00000 -0.00265 0.00000 -0.02035
|
|
89 14D-1 0.00000 0.00000 0.03612 0.00000 -0.03979
|
|
90 14D+2 0.04483 0.10674 0.00000 0.02766 0.00000
|
|
91 14D-2 -0.05881 -0.01487 0.00000 0.04732 0.00000
|
|
92 15F 0 0.00000 0.00000 -0.00675 0.00000 -0.03388
|
|
93 15F+1 0.14375 0.47301 0.00000 0.00257 0.00000
|
|
94 15F-1 0.05438 -0.16440 0.00000 -0.09242 0.00000
|
|
95 15F+2 0.00000 0.00000 0.11718 0.00000 -0.11120
|
|
96 15F-2 0.00000 0.00000 0.06301 0.00000 0.15268
|
|
97 15F+3 -0.37303 -0.55525 0.00000 0.13560 0.00000
|
|
98 15F-3 -0.08255 0.17804 0.00000 0.09280 0.00000
|
|
99 16F 0 0.00000 0.00000 -0.01079 0.00000 -0.00329
|
|
100 16F+1 0.00138 0.03336 0.00000 0.01779 0.00000
|
|
101 16F-1 -0.00656 0.00604 0.00000 0.00955 0.00000
|
|
102 16F+2 0.00000 0.00000 -0.02652 0.00000 -0.00310
|
|
103 16F-2 0.00000 0.00000 0.00814 0.00000 -0.01079
|
|
104 16F+3 0.03437 -0.04518 0.00000 -0.03554 0.00000
|
|
105 16F-3 0.01464 0.03040 0.00000 -0.00013 0.00000
|
|
106 17G 0 -0.01980 -0.03004 0.00000 0.00396 0.00000
|
|
107 17G+1 0.00000 0.00000 0.01030 0.00000 -0.00263
|
|
108 17G-1 0.00000 0.00000 0.01944 0.00000 -0.00788
|
|
109 17G+2 0.01149 0.06772 0.00000 0.01984 0.00000
|
|
110 17G-2 0.00450 -0.01287 0.00000 0.01147 0.00000
|
|
111 17G+3 0.00000 0.00000 0.01560 0.00000 -0.00894
|
|
112 17G-3 0.00000 0.00000 0.01662 0.00000 -0.00964
|
|
113 17G+4 -0.00720 -0.05716 0.00000 -0.01473 0.00000
|
|
114 17G-4 -0.02352 0.04009 0.00000 0.02856 0.00000
|
|
115 3 H 1S 0.01871 0.02023 0.00000 0.01666 0.00000
|
|
116 2S 0.15714 -0.14882 0.00000 0.00428 0.00000
|
|
117 3S 3.19443 9.77374 0.00000 1.96642 0.00000
|
|
118 4S 1.69869 2.38733 0.00000 0.58600 0.00000
|
|
119 5PX -0.00952 0.01027 0.00000 -0.00293 0.00000
|
|
120 5PY 0.04219 -0.02666 0.00000 0.00638 0.00000
|
|
121 5PZ 0.00000 0.00000 -0.00090 0.00000 0.00310
|
|
122 6PX 0.00227 -0.10795 0.00000 0.02239 0.00000
|
|
123 6PY -0.18008 0.12794 0.00000 -0.02773 0.00000
|
|
124 6PZ 0.00000 0.00000 0.00194 0.00000 -0.02827
|
|
125 7PX -1.93068 -5.37747 0.00000 -1.28312 0.00000
|
|
126 7PY 1.32169 0.07501 0.00000 0.53614 0.00000
|
|
127 7PZ 0.00000 0.00000 0.11218 0.00000 0.04566
|
|
128 8D 0 0.00476 0.01798 0.00000 0.00699 0.00000
|
|
129 8D+1 0.00000 0.00000 0.00058 0.00000 0.00056
|
|
130 8D-1 0.00000 0.00000 -0.00675 0.00000 -0.00637
|
|
131 8D+2 -0.01011 -0.02758 0.00000 -0.00725 0.00000
|
|
132 8D-2 0.00909 0.00494 0.00000 0.00887 0.00000
|
|
133 9D 0 -0.06162 -0.26668 0.00000 -0.08037 0.00000
|
|
134 9D+1 0.00000 0.00000 0.00054 0.00000 -0.00279
|
|
135 9D-1 0.00000 0.00000 0.04943 0.00000 0.03429
|
|
136 9D+2 0.12002 0.42131 0.00000 0.10204 0.00000
|
|
137 9D-2 -0.09204 -0.09562 0.00000 -0.06562 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00072 0.00000 -0.00268
|
|
139 10F+1 0.00250 0.02404 0.00000 0.00729 0.00000
|
|
140 10F-1 -0.00510 0.00011 0.00000 -0.00109 0.00000
|
|
141 10F+2 0.00000 0.00000 -0.00250 0.00000 -0.00018
|
|
142 10F-2 0.00000 0.00000 0.00028 0.00000 0.00051
|
|
143 10F+3 0.00431 -0.03175 0.00000 -0.00544 0.00000
|
|
144 10F-3 0.01306 0.00649 0.00000 -0.00075 0.00000
|
|
145 4 H 1S -0.01125 0.00621 0.00000 -0.01073 0.00000
|
|
146 2S 0.14754 -0.00390 0.00000 0.06276 0.00000
|
|
147 3S -0.38699 -1.38709 0.00000 9.03065 0.00000
|
|
148 4S -1.34782 0.20559 0.00000 1.35372 0.00000
|
|
149 5PX -0.00242 -0.00417 0.00000 -0.01514 0.00000
|
|
150 5PY 0.01157 -0.00717 0.00000 0.01392 0.00000
|
|
151 5PZ 0.00000 0.00000 0.01968 0.00000 -0.01932
|
|
152 6PX 0.06045 -0.00437 0.00000 0.25050 0.00000
|
|
153 6PY -0.04855 0.02696 0.00000 -0.08473 0.00000
|
|
154 6PZ 0.00000 0.00000 -0.12732 0.00000 0.08115
|
|
155 7PX -0.12734 -0.93761 0.00000 3.87411 0.00000
|
|
156 7PY 1.29368 -0.71070 0.00000 -1.85140 0.00000
|
|
157 7PZ 0.00000 0.00000 2.38342 0.00000 0.25494
|
|
158 8D 0 -0.00330 -0.00139 0.00000 0.01336 0.00000
|
|
159 8D+1 0.00000 0.00000 -0.03084 0.00000 -0.01262
|
|
160 8D-1 0.00000 0.00000 -0.00301 0.00000 -0.00643
|
|
161 8D+2 -0.00312 0.00712 0.00000 0.00205 0.00000
|
|
162 8D-2 -0.01037 0.00703 0.00000 0.01544 0.00000
|
|
163 9D 0 0.01797 0.02190 0.00000 -0.26488 0.00000
|
|
164 9D+1 0.00000 0.00000 0.29604 0.00000 0.12159
|
|
165 9D-1 0.00000 0.00000 0.01051 0.00000 0.04571
|
|
166 9D+2 0.06482 -0.12104 0.00000 0.21663 0.00000
|
|
167 9D-2 0.16664 -0.09512 0.00000 -0.27031 0.00000
|
|
168 10F 0 0.00000 0.00000 -0.01632 0.00000 -0.00095
|
|
169 10F+1 -0.00112 0.00118 0.00000 -0.02425 0.00000
|
|
170 10F-1 -0.00851 0.00455 0.00000 0.00808 0.00000
|
|
171 10F+2 0.00000 0.00000 0.02314 0.00000 0.00247
|
|
172 10F-2 0.00000 0.00000 0.00042 0.00000 0.00570
|
|
173 10F+3 0.01170 -0.01699 0.00000 0.01477 0.00000
|
|
174 10F-3 0.01785 -0.00702 0.00000 -0.01754 0.00000
|
|
175 5 H 1S 0.01023 -0.00865 0.00184 0.00502 -0.00248
|
|
176 2S 0.04071 0.05178 -0.19963 -0.00215 -0.12633
|
|
177 3S 1.61576 1.99901 -2.07235 -6.01607 11.19509
|
|
178 4S 0.62152 -0.07712 -0.39409 -0.95628 1.99262
|
|
179 5PX 0.00806 -0.00883 -0.00755 0.01625 0.02022
|
|
180 5PY -0.00616 0.01455 0.00819 -0.00125 0.02135
|
|
181 5PZ 0.00217 0.01080 0.00895 -0.02643 0.01532
|
|
182 6PX -0.01514 0.00385 0.09019 -0.04047 -0.15728
|
|
183 6PY 0.00626 -0.08581 -0.03327 0.02735 -0.15491
|
|
184 6PZ -0.04964 -0.09453 0.03092 0.22129 -0.19252
|
|
185 7PX 0.04403 -0.72273 -0.97349 2.63863 -2.67436
|
|
186 7PY -1.31945 -0.10352 1.69033 1.57247 -1.48673
|
|
187 7PZ -0.10716 -0.42042 1.06509 1.53714 -4.61797
|
|
188 8D 0 0.01089 0.00080 0.00272 -0.00707 -0.00797
|
|
189 8D+1 -0.00038 -0.00026 -0.01035 0.01389 -0.02003
|
|
190 8D-1 -0.01030 0.00030 0.01021 0.00745 -0.01048
|
|
191 8D+2 0.00575 0.00117 -0.02007 0.00130 -0.00460
|
|
192 8D-2 -0.00131 -0.00060 0.00491 0.00763 -0.00271
|
|
193 9D 0 -0.05450 0.01534 -0.06878 -0.03532 0.25537
|
|
194 9D+1 -0.02070 0.05835 0.07259 -0.26465 0.41907
|
|
195 9D-1 0.15529 0.03694 -0.15769 -0.16741 0.26384
|
|
196 9D+2 -0.10462 -0.00977 0.18059 -0.04195 0.07316
|
|
197 9D-2 0.05205 0.02775 -0.06355 -0.13013 0.12809
|
|
198 10F 0 0.00283 0.00396 0.00536 -0.01299 -0.00970
|
|
199 10F+1 0.00565 -0.00710 -0.00254 0.01832 -0.03495
|
|
200 10F-1 -0.00870 0.00018 0.00861 0.00952 -0.02274
|
|
201 10F+2 0.01550 -0.00074 -0.01814 0.01038 -0.01232
|
|
202 10F-2 -0.00677 -0.00259 0.00463 0.01855 -0.02232
|
|
203 10F+3 0.01052 -0.00066 -0.01061 0.00109 -0.00180
|
|
204 10F-3 0.00496 -0.00201 -0.00196 0.00655 -0.00252
|
|
205 6 H 1S 0.01023 -0.00865 -0.00184 0.00502 0.00248
|
|
206 2S 0.04071 0.05178 0.19963 -0.00215 0.12633
|
|
207 3S 1.61576 1.99901 2.07235 -6.01607 -11.19509
|
|
208 4S 0.62152 -0.07712 0.39409 -0.95628 -1.99262
|
|
209 5PX 0.00806 -0.00883 0.00755 0.01625 -0.02022
|
|
210 5PY -0.00616 0.01455 -0.00819 -0.00125 -0.02135
|
|
211 5PZ -0.00217 -0.01080 0.00895 0.02643 0.01532
|
|
212 6PX -0.01514 0.00385 -0.09019 -0.04047 0.15728
|
|
213 6PY 0.00626 -0.08581 0.03327 0.02735 0.15491
|
|
214 6PZ 0.04964 0.09453 0.03092 -0.22129 -0.19252
|
|
215 7PX 0.04403 -0.72273 0.97349 2.63863 2.67436
|
|
216 7PY -1.31945 -0.10352 -1.69033 1.57247 1.48673
|
|
217 7PZ 0.10716 0.42042 1.06509 -1.53714 -4.61797
|
|
218 8D 0 0.01089 0.00080 -0.00272 -0.00707 0.00797
|
|
219 8D+1 0.00038 0.00026 -0.01035 -0.01389 -0.02003
|
|
220 8D-1 0.01030 -0.00030 0.01021 -0.00745 -0.01048
|
|
221 8D+2 0.00575 0.00117 0.02007 0.00130 0.00460
|
|
222 8D-2 -0.00131 -0.00060 -0.00491 0.00763 0.00271
|
|
223 9D 0 -0.05450 0.01534 0.06878 -0.03532 -0.25537
|
|
224 9D+1 0.02070 -0.05835 0.07259 0.26465 0.41907
|
|
225 9D-1 -0.15529 -0.03694 -0.15769 0.16741 0.26384
|
|
226 9D+2 -0.10462 -0.00977 -0.18059 -0.04195 -0.07316
|
|
227 9D-2 0.05205 0.02775 0.06355 -0.13013 -0.12809
|
|
228 10F 0 -0.00283 -0.00396 0.00536 0.01299 -0.00970
|
|
229 10F+1 0.00565 -0.00710 0.00254 0.01832 0.03495
|
|
230 10F-1 -0.00870 0.00018 -0.00861 0.00952 0.02274
|
|
231 10F+2 -0.01550 0.00074 -0.01814 -0.01038 -0.01232
|
|
232 10F-2 0.00677 0.00259 0.00463 -0.01855 -0.02232
|
|
233 10F+3 0.01052 -0.00066 0.01061 0.00109 0.00180
|
|
234 10F-3 0.00496 -0.00201 0.00196 0.00655 0.00252
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.14730 1.16087 1.29422 1.30416 1.34666
|
|
1 1 C 1S 0.03445 -0.07289 0.00000 -0.02239 0.00000
|
|
2 2S -0.05256 0.11690 0.00000 0.03869 0.00000
|
|
3 3S 0.66127 -1.42519 0.00000 -0.12455 0.00000
|
|
4 4S -6.85157 14.97449 0.00000 2.46917 0.00000
|
|
5 5S -4.08245 11.76167 0.00000 2.20704 0.00000
|
|
6 6PX 0.07226 0.01804 0.00000 0.00590 0.00000
|
|
7 6PY 0.00011 0.04216 0.00000 0.01852 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.01289 0.00000 0.07931
|
|
9 7PX 0.38338 0.10585 0.00000 0.11123 0.00000
|
|
10 7PY -0.07924 0.17801 0.00000 0.04611 0.00000
|
|
11 7PZ 0.00000 0.00000 0.04207 0.00000 -0.28182
|
|
12 8PX 6.68789 1.42757 0.00000 -0.17790 0.00000
|
|
13 8PY -1.36037 4.97245 0.00000 0.73257 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.70236 0.00000 -0.20518
|
|
15 9PX 2.57782 0.98516 0.00000 -0.93183 0.00000
|
|
16 9PY -0.58840 1.29120 0.00000 0.12971 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.33982 0.00000 0.65435
|
|
18 10D 0 -0.00062 -0.01155 0.00000 0.00421 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01187 0.00000 -0.00568
|
|
20 10D-1 0.00000 0.00000 0.01112 0.00000 -0.00212
|
|
21 10D+2 0.01296 -0.02546 0.00000 -0.00128 0.00000
|
|
22 10D-2 -0.00353 0.00049 0.00000 0.00269 0.00000
|
|
23 11D 0 0.06335 0.17506 0.00000 0.05413 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.11025 0.00000 -0.51471
|
|
25 11D-1 0.00000 0.00000 -0.05406 0.00000 -0.30535
|
|
26 11D+2 -0.30433 0.33991 0.00000 -0.03799 0.00000
|
|
27 11D-2 0.28851 0.11479 0.00000 0.04010 0.00000
|
|
28 12D 0 -0.78724 -0.06814 0.00000 0.85648 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.92671 0.00000 -1.75189
|
|
30 12D-1 0.00000 0.00000 -0.61598 0.00000 1.78490
|
|
31 12D+2 -0.69963 1.65396 0.00000 0.34818 0.00000
|
|
32 12D-2 2.86387 1.80876 0.00000 -1.00515 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00135 0.00000 -0.01837
|
|
34 13F+1 -0.02701 0.05209 0.00000 -0.00153 0.00000
|
|
35 13F-1 0.01022 0.03124 0.00000 0.01012 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00122 0.00000 -0.01764
|
|
37 13F-2 0.00000 0.00000 0.00809 0.00000 -0.03839
|
|
38 13F+3 0.02015 -0.01893 0.00000 0.00430 0.00000
|
|
39 13F-3 -0.02821 0.01663 0.00000 -0.00043 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00867 0.00000 0.00874
|
|
41 14F+1 -0.11627 0.34271 0.00000 0.03668 0.00000
|
|
42 14F-1 -0.17138 0.08617 0.00000 -0.06413 0.00000
|
|
43 14F+2 0.00000 0.00000 0.07477 0.00000 0.08147
|
|
44 14F-2 0.00000 0.00000 -0.22879 0.00000 -0.10942
|
|
45 14F+3 0.04490 -0.14270 0.00000 0.06057 0.00000
|
|
46 14F-3 0.02409 0.25183 0.00000 0.02800 0.00000
|
|
47 15G 0 -0.02145 -0.01415 0.00000 0.01481 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00123 0.00000 0.01757
|
|
49 15G-1 0.00000 0.00000 -0.01104 0.00000 -0.00210
|
|
50 15G+2 0.02050 -0.00284 0.00000 -0.00085 0.00000
|
|
51 15G-2 -0.00628 0.03988 0.00000 -0.00385 0.00000
|
|
52 15G+3 0.00000 0.00000 0.01445 0.00000 -0.01212
|
|
53 15G-3 0.00000 0.00000 -0.00297 0.00000 -0.00175
|
|
54 15G+4 -0.00522 -0.00115 0.00000 -0.01023 0.00000
|
|
55 15G-4 0.01031 -0.01576 0.00000 -0.00689 0.00000
|
|
56 2 S 1S -0.00081 0.00007 0.00000 -0.00953 0.00000
|
|
57 2S 0.00948 0.00212 0.00000 0.02017 0.00000
|
|
58 3S 0.00355 0.00097 0.00000 -0.05167 0.00000
|
|
59 4S 0.09747 -0.09867 0.00000 0.51815 0.00000
|
|
60 5S -0.32770 0.25215 0.00000 -1.69229 0.00000
|
|
61 6S -0.19944 0.97844 0.00000 -3.02279 0.00000
|
|
62 7PX -0.03942 -0.07467 0.00000 0.13669 0.00000
|
|
63 7PY -0.03630 -0.02300 0.00000 0.00467 0.00000
|
|
64 7PZ 0.00000 0.00000 -0.00097 0.00000 0.01559
|
|
65 8PX -0.00106 -0.02585 0.00000 0.09298 0.00000
|
|
66 8PY -0.00940 -0.00251 0.00000 -0.00506 0.00000
|
|
67 8PZ 0.00000 0.00000 -0.00225 0.00000 0.02444
|
|
68 9PX 0.11954 0.20359 0.00000 -0.45065 0.00000
|
|
69 9PY 0.09065 0.08355 0.00000 -0.04238 0.00000
|
|
70 9PZ 0.00000 0.00000 0.01354 0.00000 -0.15457
|
|
71 10PX 0.01726 1.02813 0.00000 -2.95274 0.00000
|
|
72 10PY -0.01554 0.04601 0.00000 0.71364 0.00000
|
|
73 10PZ 0.00000 0.00000 -0.05784 0.00000 0.53495
|
|
74 11PX 0.17372 0.50255 0.00000 -1.03895 0.00000
|
|
75 11PY 0.15432 0.19123 0.00000 0.04357 0.00000
|
|
76 11PZ 0.00000 0.00000 0.19391 0.00000 0.18284
|
|
77 12D 0 0.33876 -0.23162 0.00000 0.31880 0.00000
|
|
78 12D+1 0.00000 0.00000 -0.81052 0.00000 0.18900
|
|
79 12D-1 0.00000 0.00000 0.28833 0.00000 0.65010
|
|
80 12D+2 -0.23133 0.19198 0.00000 -1.15694 0.00000
|
|
81 12D-2 1.29927 0.75109 0.00000 0.46773 0.00000
|
|
82 13D 0 -0.03317 -0.13684 0.00000 0.63585 0.00000
|
|
83 13D+1 0.00000 0.00000 1.04265 0.00000 -0.10395
|
|
84 13D-1 0.00000 0.00000 -0.30152 0.00000 -0.01704
|
|
85 13D+2 -0.00072 0.13025 0.00000 -0.61843 0.00000
|
|
86 13D-2 -0.28248 -0.12737 0.00000 -0.30894 0.00000
|
|
87 14D 0 0.00620 0.00014 0.00000 0.01148 0.00000
|
|
88 14D+1 0.00000 0.00000 0.11596 0.00000 -0.00058
|
|
89 14D-1 0.00000 0.00000 -0.03144 0.00000 -0.03751
|
|
90 14D+2 -0.01483 -0.00507 0.00000 0.04033 0.00000
|
|
91 14D-2 0.00644 0.00417 0.00000 -0.05657 0.00000
|
|
92 15F 0 0.00000 0.00000 -0.11265 0.00000 -0.32705
|
|
93 15F+1 0.14533 -0.18557 0.00000 0.93183 0.00000
|
|
94 15F-1 -0.10498 -0.15218 0.00000 0.05409 0.00000
|
|
95 15F+2 0.00000 0.00000 0.24898 0.00000 -0.43751
|
|
96 15F-2 0.00000 0.00000 0.25990 0.00000 0.65702
|
|
97 15F+3 -0.05533 -0.02020 0.00000 -0.03769 0.00000
|
|
98 15F-3 0.16245 -0.08313 0.00000 0.10437 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00897 0.00000 0.03074
|
|
100 16F+1 -0.00840 -0.00030 0.00000 -0.02236 0.00000
|
|
101 16F-1 0.00106 0.01622 0.00000 -0.01358 0.00000
|
|
102 16F+2 0.00000 0.00000 -0.01230 0.00000 0.03113
|
|
103 16F-2 0.00000 0.00000 -0.02191 0.00000 -0.06774
|
|
104 16F+3 0.02214 0.03248 0.00000 -0.06844 0.00000
|
|
105 16F-3 -0.00902 0.00651 0.00000 0.01556 0.00000
|
|
106 17G 0 -0.00689 0.00640 0.00000 -0.02046 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00859 0.00000 0.00204
|
|
108 17G-1 0.00000 0.00000 -0.00700 0.00000 -0.03082
|
|
109 17G+2 0.00779 -0.00666 0.00000 0.03832 0.00000
|
|
110 17G-2 -0.01797 -0.00975 0.00000 -0.01047 0.00000
|
|
111 17G+3 0.00000 0.00000 -0.00535 0.00000 -0.01550
|
|
112 17G-3 0.00000 0.00000 -0.00086 0.00000 -0.02124
|
|
113 17G+4 0.00045 0.01050 0.00000 -0.03799 0.00000
|
|
114 17G-4 0.01213 -0.00131 0.00000 0.03873 0.00000
|
|
115 3 H 1S -0.00444 -0.01058 0.00000 -0.00161 0.00000
|
|
116 2S 0.05068 0.17045 0.00000 -0.47326 0.00000
|
|
117 3S 0.58098 -1.70081 0.00000 5.25080 0.00000
|
|
118 4S -0.26111 -0.17252 0.00000 0.90838 0.00000
|
|
119 5PX 0.00510 -0.01206 0.00000 0.03105 0.00000
|
|
120 5PY -0.00817 -0.01015 0.00000 0.00721 0.00000
|
|
121 5PZ 0.00000 0.00000 -0.02374 0.00000 0.00236
|
|
122 6PX -0.04921 0.03161 0.00000 -0.13147 0.00000
|
|
123 6PY 0.03758 0.06198 0.00000 -0.04560 0.00000
|
|
124 6PZ 0.00000 0.00000 0.15267 0.00000 -0.01762
|
|
125 7PX -0.16160 0.54866 0.00000 -2.54847 0.00000
|
|
126 7PY -0.67503 -0.64297 0.00000 0.33786 0.00000
|
|
127 7PZ 0.00000 0.00000 -0.10522 0.00000 0.11877
|
|
128 8D 0 -0.00351 -0.00493 0.00000 -0.00059 0.00000
|
|
129 8D+1 0.00000 0.00000 0.00952 0.00000 0.00224
|
|
130 8D-1 0.00000 0.00000 -0.00512 0.00000 -0.00644
|
|
131 8D+2 -0.00284 0.00026 0.00000 -0.01965 0.00000
|
|
132 8D-2 -0.00769 -0.00900 0.00000 -0.00248 0.00000
|
|
133 9D 0 0.02009 0.06015 0.00000 -0.10502 0.00000
|
|
134 9D+1 0.00000 0.00000 -0.07198 0.00000 -0.02951
|
|
135 9D-1 0.00000 0.00000 0.03041 0.00000 0.03444
|
|
136 9D+2 0.02472 -0.05089 0.00000 0.30578 0.00000
|
|
137 9D-2 0.06095 0.07076 0.00000 -0.01353 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00900 0.00000 -0.00293
|
|
139 10F+1 -0.00204 -0.00942 0.00000 0.03227 0.00000
|
|
140 10F-1 -0.00031 0.00111 0.00000 -0.00416 0.00000
|
|
141 10F+2 0.00000 0.00000 -0.01101 0.00000 0.00675
|
|
142 10F-2 0.00000 0.00000 0.00709 0.00000 0.00634
|
|
143 10F+3 0.00446 0.00653 0.00000 -0.02717 0.00000
|
|
144 10F-3 -0.00389 -0.00281 0.00000 0.01386 0.00000
|
|
145 4 H 1S 0.01631 0.00648 0.00000 -0.01019 0.00000
|
|
146 2S -0.19918 -0.20907 0.00000 -0.20527 0.00000
|
|
147 3S 10.75139 -5.99933 0.00000 -1.24658 0.00000
|
|
148 4S 2.95165 -0.84827 0.00000 -1.14056 0.00000
|
|
149 5PX -0.02410 0.02528 0.00000 -0.00707 0.00000
|
|
150 5PY 0.01271 0.00038 0.00000 0.01425 0.00000
|
|
151 5PZ 0.00000 0.00000 0.00202 0.00000 -0.02257
|
|
152 6PX 0.18060 -0.30106 0.00000 0.01394 0.00000
|
|
153 6PY -0.12008 0.02291 0.00000 -0.05669 0.00000
|
|
154 6PZ 0.00000 0.00000 -0.01597 0.00000 0.13691
|
|
155 7PX 5.74271 -2.50566 0.00000 -0.64187 0.00000
|
|
156 7PY -0.82764 1.30872 0.00000 -0.09167 0.00000
|
|
157 7PZ 0.00000 0.00000 -0.16913 0.00000 -1.66825
|
|
158 8D 0 0.01072 -0.00554 0.00000 0.00243 0.00000
|
|
159 8D+1 0.00000 0.00000 0.00205 0.00000 0.00661
|
|
160 8D-1 0.00000 0.00000 0.00401 0.00000 -0.00703
|
|
161 8D+2 -0.03062 -0.00060 0.00000 0.00720 0.00000
|
|
162 8D-2 0.00450 -0.00838 0.00000 0.00412 0.00000
|
|
163 9D 0 -0.26892 0.16500 0.00000 -0.01814 0.00000
|
|
164 9D+1 0.00000 0.00000 -0.05231 0.00000 -0.14682
|
|
165 9D-1 0.00000 0.00000 -0.02942 0.00000 0.07703
|
|
166 9D+2 0.49155 -0.19240 0.00000 -0.06822 0.00000
|
|
167 9D-2 -0.21251 0.16951 0.00000 -0.07061 0.00000
|
|
168 10F 0 0.00000 0.00000 0.00353 0.00000 0.01907
|
|
169 10F+1 -0.02618 0.01577 0.00000 -0.00210 0.00000
|
|
170 10F-1 0.01269 -0.00177 0.00000 0.00537 0.00000
|
|
171 10F+2 0.00000 0.00000 -0.00821 0.00000 -0.02047
|
|
172 10F-2 0.00000 0.00000 -0.00300 0.00000 0.01535
|
|
173 10F+3 0.03142 -0.00824 0.00000 -0.00072 0.00000
|
|
174 10F-3 -0.02804 0.01521 0.00000 -0.00648 0.00000
|
|
175 5 H 1S -0.01453 -0.01071 -0.00438 -0.00896 -0.03615
|
|
176 2S 0.09821 -0.05552 0.15270 0.00474 -0.63242
|
|
177 3S -0.52070 -8.81485 2.07311 -1.30892 1.65882
|
|
178 4S -0.42470 -2.29421 0.82942 -0.05638 -1.14635
|
|
179 5PX 0.00193 -0.02089 0.00165 0.00776 0.03893
|
|
180 5PY -0.00297 -0.00579 -0.00729 0.00341 0.02447
|
|
181 5PZ 0.01197 -0.02082 0.00387 0.00006 0.04148
|
|
182 6PX -0.02521 0.16669 -0.04682 -0.05423 -0.22858
|
|
183 6PY 0.01350 0.09374 0.02212 -0.01896 -0.09474
|
|
184 6PZ -0.11267 0.20925 -0.08374 -0.01622 -0.23237
|
|
185 7PX -1.17190 0.91257 -0.30145 0.89437 0.79824
|
|
186 7PY -0.37508 1.24771 -0.27921 0.74957 -0.58479
|
|
187 7PZ 1.32582 4.25763 -0.64023 0.23486 -0.36708
|
|
188 8D 0 0.02213 0.02323 -0.00042 -0.00121 0.00568
|
|
189 8D+1 -0.00679 0.00428 0.00242 0.00676 0.00271
|
|
190 8D-1 -0.00202 0.00521 0.00091 0.00434 -0.00738
|
|
191 8D+2 -0.00713 -0.00112 0.00054 0.00249 0.01434
|
|
192 8D-2 0.00101 0.00360 -0.00039 0.00691 0.00094
|
|
193 9D 0 -0.21862 -0.38008 0.05636 0.01575 0.10610
|
|
194 9D+1 0.10290 -0.20854 0.02602 -0.06960 0.10472
|
|
195 9D-1 0.01853 -0.20276 -0.01100 -0.05555 0.16047
|
|
196 9D+2 0.08963 0.00589 0.01343 -0.01357 -0.09743
|
|
197 9D-2 0.01461 -0.10115 0.00646 -0.06925 0.03921
|
|
198 10F 0 0.02257 0.01971 -0.00465 -0.00475 -0.01541
|
|
199 10F+1 0.00003 0.02018 -0.00191 0.00522 -0.02566
|
|
200 10F-1 0.00054 0.02007 0.00373 0.00341 -0.02138
|
|
201 10F+2 -0.00517 -0.00231 -0.00131 0.00228 0.00287
|
|
202 10F-2 -0.00048 0.01624 0.00281 0.00787 -0.01319
|
|
203 10F+3 -0.00288 -0.00529 0.00119 -0.00357 0.00385
|
|
204 10F-3 -0.00376 0.00260 -0.00177 0.00333 0.00344
|
|
205 6 H 1S -0.01453 -0.01071 0.00438 -0.00896 0.03615
|
|
206 2S 0.09821 -0.05552 -0.15270 0.00474 0.63242
|
|
207 3S -0.52070 -8.81485 -2.07311 -1.30892 -1.65882
|
|
208 4S -0.42470 -2.29421 -0.82942 -0.05638 1.14635
|
|
209 5PX 0.00193 -0.02089 -0.00165 0.00776 -0.03893
|
|
210 5PY -0.00297 -0.00579 0.00729 0.00341 -0.02447
|
|
211 5PZ -0.01197 0.02082 0.00387 -0.00006 0.04148
|
|
212 6PX -0.02521 0.16669 0.04682 -0.05423 0.22858
|
|
213 6PY 0.01350 0.09374 -0.02212 -0.01896 0.09474
|
|
214 6PZ 0.11267 -0.20925 -0.08374 0.01622 -0.23237
|
|
215 7PX -1.17190 0.91257 0.30145 0.89437 -0.79824
|
|
216 7PY -0.37508 1.24771 0.27921 0.74957 0.58479
|
|
217 7PZ -1.32582 -4.25763 -0.64023 -0.23486 -0.36708
|
|
218 8D 0 0.02213 0.02323 0.00042 -0.00121 -0.00568
|
|
219 8D+1 0.00679 -0.00428 0.00242 -0.00676 0.00271
|
|
220 8D-1 0.00202 -0.00521 0.00091 -0.00434 -0.00738
|
|
221 8D+2 -0.00713 -0.00112 -0.00054 0.00249 -0.01434
|
|
222 8D-2 0.00101 0.00360 0.00039 0.00691 -0.00094
|
|
223 9D 0 -0.21862 -0.38008 -0.05636 0.01575 -0.10610
|
|
224 9D+1 -0.10290 0.20854 0.02602 0.06960 0.10472
|
|
225 9D-1 -0.01853 0.20276 -0.01100 0.05555 0.16047
|
|
226 9D+2 0.08963 0.00589 -0.01343 -0.01357 0.09743
|
|
227 9D-2 0.01461 -0.10115 -0.00646 -0.06925 -0.03921
|
|
228 10F 0 -0.02257 -0.01971 -0.00465 0.00475 -0.01541
|
|
229 10F+1 0.00003 0.02018 0.00191 0.00522 0.02566
|
|
230 10F-1 0.00054 0.02007 -0.00373 0.00341 0.02138
|
|
231 10F+2 0.00517 0.00231 -0.00131 -0.00228 0.00287
|
|
232 10F-2 0.00048 -0.01624 0.00281 -0.00787 -0.01319
|
|
233 10F+3 -0.00288 -0.00529 -0.00119 -0.00357 -0.00385
|
|
234 10F-3 -0.00376 0.00260 0.00177 0.00333 -0.00344
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.35051 1.37965 1.39525 1.42483 1.44731
|
|
1 1 C 1S 0.00789 0.00000 0.00635 -0.01435 0.00140
|
|
2 2S -0.02737 0.00000 -0.04569 0.04568 0.01159
|
|
3 3S -0.18608 0.00000 -0.68017 0.23557 0.11151
|
|
4 4S 0.28051 0.00000 2.86031 -0.25652 -0.48156
|
|
5 5S 1.76795 0.00000 2.60238 1.44799 0.25130
|
|
6 6PX -0.04993 0.00000 0.04581 -0.00550 0.02305
|
|
7 6PY 0.04425 0.00000 0.06001 -0.03639 -0.02826
|
|
8 6PZ 0.00000 -0.03785 0.00000 0.00000 0.00000
|
|
9 7PX 0.23962 0.00000 -0.11745 -0.18664 0.16895
|
|
10 7PY 0.02104 0.00000 0.25699 -0.23054 -0.27625
|
|
11 7PZ 0.00000 -0.19973 0.00000 0.00000 0.00000
|
|
12 8PX 0.42723 0.00000 -0.45943 0.49338 -1.38207
|
|
13 8PY 0.43694 0.00000 -0.90444 1.99602 2.04952
|
|
14 8PZ 0.00000 0.52640 0.00000 0.00000 0.00000
|
|
15 9PX 0.01341 0.00000 0.20442 0.05524 -0.68794
|
|
16 9PY 0.31280 0.00000 0.31763 0.22538 0.38450
|
|
17 9PZ 0.00000 0.42428 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00641 0.00000 0.00247 -0.02182 -0.00386
|
|
19 10D+1 0.00000 -0.00656 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00288 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00415 0.00000 0.01370 -0.00703 -0.02236
|
|
22 10D-2 0.00391 0.00000 -0.00623 -0.00909 -0.00543
|
|
23 11D 0 0.26159 0.00000 -0.22217 0.07692 0.02142
|
|
24 11D+1 0.00000 0.00591 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00483 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.29466 0.00000 0.04249 0.10687 0.13230
|
|
27 11D-2 0.20682 0.00000 -0.15839 -0.00729 -0.12265
|
|
28 12D 0 0.93527 0.00000 0.51975 0.21589 0.98707
|
|
29 12D+1 0.00000 -0.89038 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 1.74233 0.00000 0.00000 0.00000
|
|
31 12D+2 0.03177 0.00000 0.08507 -0.00722 -0.06887
|
|
32 12D-2 -1.37468 0.00000 0.04287 0.87763 -1.46526
|
|
33 13F 0 0.00000 0.00441 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00009 0.00000 0.00002 -0.00008 -0.00203
|
|
35 13F-1 0.02739 0.00000 -0.01209 -0.01968 -0.01349
|
|
36 13F+2 0.00000 0.00199 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00190 0.00000 0.00000 0.00000
|
|
38 13F+3 0.03185 0.00000 -0.02178 -0.00396 -0.01732
|
|
39 13F-3 -0.01701 0.00000 0.02529 -0.00056 -0.00333
|
|
40 14F 0 0.00000 -0.12907 0.00000 0.00000 0.00000
|
|
41 14F+1 0.06818 0.00000 0.26465 -0.02854 0.10885
|
|
42 14F-1 0.05952 0.00000 0.13623 0.20512 0.03598
|
|
43 14F+2 0.00000 -0.12626 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.05573 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.14770 0.00000 0.03550 -0.01376 0.22465
|
|
46 14F-3 0.03264 0.00000 0.04563 -0.08065 0.15859
|
|
47 15G 0 0.01162 0.00000 0.01059 -0.02984 0.02194
|
|
48 15G+1 0.00000 0.00835 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00732 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.01283 0.00000 0.00969 -0.00941 -0.01844
|
|
51 15G-2 0.01492 0.00000 0.01185 0.01685 0.01899
|
|
52 15G+3 0.00000 -0.02968 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00520 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00213 0.00000 0.01350 -0.00846 -0.02425
|
|
55 15G-4 0.00067 0.00000 -0.00494 -0.00076 -0.03592
|
|
56 2 S 1S 0.00829 0.00000 0.01641 0.00553 0.01205
|
|
57 2S -0.01326 0.00000 0.00143 -0.00070 -0.02753
|
|
58 3S 0.05476 0.00000 0.14620 0.05244 0.06874
|
|
59 4S -0.09259 0.00000 0.37751 0.33009 -0.42549
|
|
60 5S 0.67941 0.00000 0.51066 -0.61918 1.19804
|
|
61 6S 0.39855 0.00000 -2.07586 -1.34025 4.09321
|
|
62 7PX -0.00613 0.00000 0.12922 0.06814 -0.07593
|
|
63 7PY -0.08761 0.00000 0.02724 -0.06463 -0.10050
|
|
64 7PZ 0.00000 -0.19951 0.00000 0.00000 0.00000
|
|
65 8PX -0.01305 0.00000 0.06456 0.02491 -0.07381
|
|
66 8PY -0.05592 0.00000 -0.01445 0.00332 -0.00859
|
|
67 8PZ 0.00000 -0.09571 0.00000 0.00000 0.00000
|
|
68 9PX 0.02104 0.00000 -0.59052 -0.10835 0.32530
|
|
69 9PY 0.42432 0.00000 0.08314 0.08689 0.26424
|
|
70 9PZ 0.00000 0.84538 0.00000 0.00000 0.00000
|
|
71 10PX 0.32327 0.00000 0.69715 -1.29455 1.81949
|
|
72 10PY -0.25252 0.00000 -0.66796 0.60165 0.15351
|
|
73 10PZ 0.00000 -0.45656 0.00000 0.00000 0.00000
|
|
74 11PX -0.03041 0.00000 -0.34778 -1.38670 1.11509
|
|
75 11PY -0.07044 0.00000 -1.05801 0.75136 0.79412
|
|
76 11PZ 0.00000 0.42450 0.00000 0.00000 0.00000
|
|
77 12D 0 0.09550 0.00000 1.24547 0.35757 -1.04936
|
|
78 12D+1 0.00000 0.06309 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 -0.12463 0.00000 0.00000 0.00000
|
|
80 12D+2 0.76209 0.00000 1.04772 -2.51067 -0.19913
|
|
81 12D-2 -0.53500 0.00000 0.14860 -0.19585 0.24153
|
|
82 13D 0 -0.45957 0.00000 -0.89986 -0.06571 -0.24965
|
|
83 13D+1 0.00000 0.17677 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.64687 0.00000 0.00000 0.00000
|
|
85 13D+2 -0.28406 0.00000 -0.31400 0.43753 0.61052
|
|
86 13D-2 0.05485 0.00000 -0.12071 0.41612 -0.85291
|
|
87 14D 0 -0.02849 0.00000 -0.12059 -0.03713 0.02051
|
|
88 14D+1 0.00000 0.02237 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.08209 0.00000 0.00000 0.00000
|
|
90 14D+2 -0.08257 0.00000 -0.08565 0.15244 0.03153
|
|
91 14D-2 0.04553 0.00000 -0.04964 0.02925 -0.07291
|
|
92 15F 0 0.00000 -0.72808 0.00000 0.00000 0.00000
|
|
93 15F+1 0.03398 0.00000 0.17654 0.78873 -0.27748
|
|
94 15F-1 -0.54935 0.00000 0.33657 -0.65539 -0.34134
|
|
95 15F+2 0.00000 -0.14507 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 -0.19122 0.00000 0.00000 0.00000
|
|
97 15F+3 0.77729 0.00000 -0.22218 -0.81657 0.03888
|
|
98 15F-3 0.06408 0.00000 0.33129 -0.32032 -0.88968
|
|
99 16F 0 0.00000 0.06213 0.00000 0.00000 0.00000
|
|
100 16F+1 -0.01383 0.00000 -0.02393 -0.04753 -0.02690
|
|
101 16F-1 0.04707 0.00000 -0.02801 0.05308 0.04630
|
|
102 16F+2 0.00000 0.01534 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.01375 0.00000 0.00000 0.00000
|
|
104 16F+3 -0.04923 0.00000 0.01111 0.03997 0.05583
|
|
105 16F-3 -0.01125 0.00000 -0.02674 0.04091 0.03035
|
|
106 17G 0 0.00960 0.00000 -0.02224 -0.01647 0.03692
|
|
107 17G+1 0.00000 -0.01381 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00238 0.00000 0.00000 0.00000
|
|
109 17G+2 -0.02392 0.00000 -0.03811 0.07105 0.01364
|
|
110 17G-2 0.00920 0.00000 -0.00999 0.00036 0.00355
|
|
111 17G+3 0.00000 -0.00706 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00204 0.00000 0.00000 0.00000
|
|
113 17G+4 0.01739 0.00000 -0.04091 -0.02221 0.03583
|
|
114 17G-4 0.04117 0.00000 -0.00733 -0.01849 -0.06373
|
|
115 3 H 1S 0.01456 0.00000 0.00019 -0.03160 -0.00806
|
|
116 2S 0.00903 0.00000 0.00224 -0.11458 0.43019
|
|
117 3S -1.21870 0.00000 0.12583 3.75856 -4.02403
|
|
118 4S -0.15167 0.00000 0.13679 0.55748 -0.70705
|
|
119 5PX -0.01518 0.00000 -0.00149 0.03576 -0.01942
|
|
120 5PY -0.00256 0.00000 0.01540 -0.01653 0.01229
|
|
121 5PZ 0.00000 -0.00466 0.00000 0.00000 0.00000
|
|
122 6PX 0.12565 0.00000 0.00636 -0.28441 0.03419
|
|
123 6PY 0.00451 0.00000 -0.08500 0.10607 -0.08190
|
|
124 6PZ 0.00000 0.03678 0.00000 0.00000 0.00000
|
|
125 7PX 0.33556 0.00000 0.10082 -0.67221 2.07789
|
|
126 7PY -0.41035 0.00000 0.16282 0.47573 0.09281
|
|
127 7PZ 0.00000 -0.30021 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00176 0.00000 0.00001 -0.00766 -0.01162
|
|
129 8D+1 0.00000 -0.00090 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00323 0.00000 0.00000 0.00000
|
|
131 8D+2 -0.00067 0.00000 0.00224 0.00738 0.00983
|
|
132 8D-2 -0.00229 0.00000 -0.00414 0.01145 -0.00264
|
|
133 9D 0 0.00121 0.00000 0.00482 0.01135 0.15765
|
|
134 9D+1 0.00000 0.01371 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00000 -0.02093 0.00000 0.00000 0.00000
|
|
136 9D+2 -0.02715 0.00000 -0.01579 0.00211 -0.22106
|
|
137 9D-2 0.05399 0.00000 0.04759 -0.14317 0.00573
|
|
138 10F 0 0.00000 0.00185 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00756 0.00000 0.00255 -0.00378 -0.02578
|
|
140 10F-1 0.00080 0.00000 -0.00242 -0.00054 0.00120
|
|
141 10F+2 0.00000 -0.00388 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00000 -0.00341 0.00000 0.00000 0.00000
|
|
143 10F+3 -0.00106 0.00000 0.00039 0.01414 0.03602
|
|
144 10F-3 -0.00984 0.00000 0.00208 0.00047 0.01175
|
|
145 4 H 1S -0.02835 0.00000 0.03509 -0.01417 0.02047
|
|
146 2S -0.76505 0.00000 0.38470 0.27305 0.03680
|
|
147 3S 1.18832 0.00000 -1.71577 -0.42900 -1.76195
|
|
148 4S -0.91304 0.00000 0.32631 -0.49796 -0.14881
|
|
149 5PX -0.05280 0.00000 0.04066 0.00317 0.01863
|
|
150 5PY 0.01352 0.00000 -0.03659 0.00506 -0.01175
|
|
151 5PZ 0.00000 -0.00121 0.00000 0.00000 0.00000
|
|
152 6PX 0.22703 0.00000 -0.26894 0.06063 -0.21379
|
|
153 6PY -0.02662 0.00000 0.21288 -0.04470 0.08013
|
|
154 6PZ 0.00000 0.00525 0.00000 0.00000 0.00000
|
|
155 7PX 0.07833 0.00000 -0.43897 -0.26026 -0.63080
|
|
156 7PY -0.62397 0.00000 -0.20437 0.50375 -1.20160
|
|
157 7PZ 0.00000 -0.99492 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00638 0.00000 -0.00087 -0.00840 -0.00136
|
|
159 8D+1 0.00000 0.00935 0.00000 0.00000 0.00000
|
|
160 8D-1 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00378 0.00000 -0.00561 0.00238 -0.00836
|
|
162 8D-2 0.00509 0.00000 0.00110 -0.00449 0.01631
|
|
163 9D 0 -0.14220 0.00000 0.11765 0.05579 0.06871
|
|
164 9D+1 0.00000 -0.10892 0.00000 0.00000 0.00000
|
|
165 9D-1 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
166 9D+2 0.11536 0.00000 -0.07405 -0.03411 -0.08958
|
|
167 9D-2 -0.10752 0.00000 0.09313 0.04155 -0.18004
|
|
168 10F 0 0.00000 0.00665 0.00000 0.00000 0.00000
|
|
169 10F+1 -0.02430 0.00000 0.01870 0.00391 -0.00135
|
|
170 10F-1 0.00890 0.00000 -0.00561 -0.00594 0.00476
|
|
171 10F+2 0.00000 -0.00874 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
173 10F+3 0.02001 0.00000 -0.01159 -0.00869 -0.01920
|
|
174 10F-3 -0.01896 0.00000 0.00880 0.00781 -0.02349
|
|
175 5 H 1S 0.01519 0.01316 0.00445 -0.00055 -0.00397
|
|
176 2S 0.19734 -0.01653 -0.29439 -0.18114 -0.07943
|
|
177 3S -1.30153 -0.47508 -0.49159 -1.07102 -0.18188
|
|
178 4S 0.05875 -0.06406 -0.50998 -0.25039 -0.15926
|
|
179 5PX 0.00172 -0.00440 -0.00089 0.00078 0.00211
|
|
180 5PY -0.01954 -0.00668 -0.00720 0.00991 0.01415
|
|
181 5PZ -0.02429 -0.00962 0.01215 0.00210 -0.00136
|
|
182 6PX 0.00029 0.03689 0.03757 0.03739 -0.00558
|
|
183 6PY 0.09748 0.05239 0.07171 -0.03951 -0.06731
|
|
184 6PZ 0.16884 0.09399 -0.00461 0.04825 0.03678
|
|
185 7PX 0.70560 0.47059 0.17331 0.19517 0.75443
|
|
186 7PY 0.16484 -0.88442 0.14387 -0.26195 0.42749
|
|
187 7PZ -0.22569 -0.12018 0.04905 0.43386 -0.52900
|
|
188 8D 0 -0.00790 -0.00426 -0.00761 -0.00231 -0.00687
|
|
189 8D+1 0.00006 0.00168 -0.00160 0.00010 0.00266
|
|
190 8D-1 0.00015 -0.01051 0.00346 -0.00162 0.00054
|
|
191 8D+2 -0.01141 0.00529 0.00429 0.00087 0.00087
|
|
192 8D-2 0.00466 -0.00247 -0.00193 -0.00824 0.00373
|
|
193 9D 0 0.02203 0.00107 0.08636 -0.02049 0.07088
|
|
194 9D+1 -0.09258 -0.04850 0.02175 -0.03270 -0.03496
|
|
195 9D-1 -0.03509 0.10314 -0.04737 0.03537 0.00229
|
|
196 9D+2 0.05604 -0.06227 -0.00494 -0.04739 -0.03981
|
|
197 9D-2 -0.07697 0.02988 0.01029 0.08349 -0.03709
|
|
198 10F 0 -0.00481 0.00052 -0.00711 0.00203 -0.00840
|
|
199 10F+1 0.01337 0.00035 -0.00520 -0.00129 -0.00346
|
|
200 10F-1 -0.00609 -0.00805 0.00196 -0.00219 -0.00014
|
|
201 10F+2 0.00914 0.00753 -0.00577 0.00594 0.00821
|
|
202 10F-2 0.01117 -0.00812 -0.00741 -0.00966 0.00173
|
|
203 10F+3 0.00013 0.00365 -0.00125 0.00682 0.00258
|
|
204 10F-3 0.00407 -0.00159 -0.00383 -0.00191 -0.00009
|
|
205 6 H 1S 0.01519 -0.01316 0.00445 -0.00055 -0.00397
|
|
206 2S 0.19734 0.01653 -0.29439 -0.18114 -0.07943
|
|
207 3S -1.30153 0.47508 -0.49159 -1.07102 -0.18188
|
|
208 4S 0.05875 0.06406 -0.50998 -0.25039 -0.15926
|
|
209 5PX 0.00172 0.00440 -0.00089 0.00078 0.00211
|
|
210 5PY -0.01954 0.00668 -0.00720 0.00991 0.01415
|
|
211 5PZ 0.02429 -0.00962 -0.01215 -0.00210 0.00136
|
|
212 6PX 0.00029 -0.03689 0.03757 0.03739 -0.00558
|
|
213 6PY 0.09748 -0.05239 0.07171 -0.03951 -0.06731
|
|
214 6PZ -0.16884 0.09399 0.00461 -0.04825 -0.03678
|
|
215 7PX 0.70560 -0.47059 0.17331 0.19517 0.75443
|
|
216 7PY 0.16484 0.88442 0.14387 -0.26195 0.42749
|
|
217 7PZ 0.22569 -0.12018 -0.04905 -0.43386 0.52900
|
|
218 8D 0 -0.00790 0.00426 -0.00761 -0.00231 -0.00687
|
|
219 8D+1 -0.00006 0.00168 0.00160 -0.00010 -0.00266
|
|
220 8D-1 -0.00015 -0.01051 -0.00346 0.00162 -0.00054
|
|
221 8D+2 -0.01141 -0.00529 0.00429 0.00087 0.00087
|
|
222 8D-2 0.00466 0.00247 -0.00193 -0.00824 0.00373
|
|
223 9D 0 0.02203 -0.00107 0.08636 -0.02049 0.07088
|
|
224 9D+1 0.09258 -0.04850 -0.02175 0.03270 0.03496
|
|
225 9D-1 0.03509 0.10314 0.04737 -0.03537 -0.00229
|
|
226 9D+2 0.05604 0.06227 -0.00494 -0.04739 -0.03981
|
|
227 9D-2 -0.07697 -0.02988 0.01029 0.08349 -0.03709
|
|
228 10F 0 0.00481 0.00052 0.00711 -0.00203 0.00840
|
|
229 10F+1 0.01337 -0.00035 -0.00520 -0.00129 -0.00346
|
|
230 10F-1 -0.00609 0.00805 0.00196 -0.00219 -0.00014
|
|
231 10F+2 -0.00914 0.00753 0.00577 -0.00594 -0.00821
|
|
232 10F-2 -0.01117 -0.00812 0.00741 0.00966 -0.00173
|
|
233 10F+3 0.00013 -0.00365 -0.00125 0.00682 0.00258
|
|
234 10F-3 0.00407 0.00159 -0.00383 -0.00191 -0.00009
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.47168 1.47833 1.52927 1.53118 1.57472
|
|
1 1 C 1S 0.00695 0.00000 0.00000 0.01145 0.00000
|
|
2 2S -0.02735 0.00000 0.00000 -0.02197 0.00000
|
|
3 3S -0.57466 0.00000 0.00000 0.76274 0.00000
|
|
4 4S 2.37869 0.00000 0.00000 -5.70744 0.00000
|
|
5 5S 2.77024 0.00000 0.00000 -3.86482 0.00000
|
|
6 6PX 0.02747 0.00000 0.00000 -0.01097 0.00000
|
|
7 6PY -0.01864 0.00000 0.00000 0.06309 0.00000
|
|
8 6PZ 0.00000 -0.02178 0.02617 0.00000 0.02897
|
|
9 7PX -0.14788 0.00000 0.00000 -0.14748 0.00000
|
|
10 7PY -0.08313 0.00000 0.00000 0.12192 0.00000
|
|
11 7PZ 0.00000 -0.10555 -0.08273 0.00000 -0.40544
|
|
12 8PX 0.40331 0.00000 0.00000 1.47914 0.00000
|
|
13 8PY 1.39136 0.00000 0.00000 -2.08984 0.00000
|
|
14 8PZ 0.00000 0.82261 -0.11893 0.00000 0.05746
|
|
15 9PX -0.31814 0.00000 0.00000 -0.37756 0.00000
|
|
16 9PY 0.41229 0.00000 0.00000 -0.34888 0.00000
|
|
17 9PZ 0.00000 0.59766 0.53918 0.00000 -0.60967
|
|
18 10D 0 -0.01165 0.00000 0.00000 -0.00417 0.00000
|
|
19 10D+1 0.00000 -0.00336 -0.00121 0.00000 -0.01244
|
|
20 10D-1 0.00000 0.00069 0.00737 0.00000 -0.00208
|
|
21 10D+2 -0.01393 0.00000 0.00000 0.02161 0.00000
|
|
22 10D-2 0.00200 0.00000 0.00000 -0.00458 0.00000
|
|
23 11D 0 -0.05648 0.00000 0.00000 -0.09450 0.00000
|
|
24 11D+1 0.00000 0.02420 -0.11276 0.00000 -0.21840
|
|
25 11D-1 0.00000 0.12142 -0.01848 0.00000 -0.35246
|
|
26 11D+2 0.20122 0.00000 0.00000 -0.31246 0.00000
|
|
27 11D-2 -0.02344 0.00000 0.00000 -0.07895 0.00000
|
|
28 12D 0 -0.22447 0.00000 0.00000 0.96769 0.00000
|
|
29 12D+1 0.00000 -0.96794 -0.59347 0.00000 1.69360
|
|
30 12D-1 0.00000 0.34120 -0.00522 0.00000 1.84295
|
|
31 12D+2 0.10826 0.00000 0.00000 -1.26363 0.00000
|
|
32 12D-2 0.97404 0.00000 0.00000 1.59795 0.00000
|
|
33 13F 0 0.00000 0.00837 0.00824 0.00000 -0.01846
|
|
34 13F+1 0.01666 0.00000 0.00000 -0.03110 0.00000
|
|
35 13F-1 -0.00614 0.00000 0.00000 -0.01383 0.00000
|
|
36 13F+2 0.00000 0.01508 0.00722 0.00000 -0.01466
|
|
37 13F-2 0.00000 0.01240 -0.00323 0.00000 -0.03653
|
|
38 13F+3 -0.00903 0.00000 0.00000 -0.00818 0.00000
|
|
39 13F-3 0.00772 0.00000 0.00000 0.00711 0.00000
|
|
40 14F 0 0.00000 -0.06410 -0.17058 0.00000 0.20499
|
|
41 14F+1 0.25487 0.00000 0.00000 -0.30457 0.00000
|
|
42 14F-1 0.19127 0.00000 0.00000 -0.09022 0.00000
|
|
43 14F+2 0.00000 -0.22579 -0.10463 0.00000 0.12015
|
|
44 14F-2 0.00000 -0.04426 -0.01448 0.00000 0.12737
|
|
45 14F+3 -0.19699 0.00000 0.00000 0.31687 0.00000
|
|
46 14F-3 0.17801 0.00000 0.00000 -0.42239 0.00000
|
|
47 15G 0 -0.01270 0.00000 0.00000 -0.00514 0.00000
|
|
48 15G+1 0.00000 0.01474 -0.00135 0.00000 0.02336
|
|
49 15G-1 0.00000 0.02110 -0.00110 0.00000 0.00431
|
|
50 15G+2 -0.00525 0.00000 0.00000 0.01518 0.00000
|
|
51 15G-2 0.04671 0.00000 0.00000 -0.05683 0.00000
|
|
52 15G+3 0.00000 -0.02191 -0.01439 0.00000 -0.00425
|
|
53 15G-3 0.00000 -0.00254 0.00829 0.00000 -0.00919
|
|
54 15G+4 0.00244 0.00000 0.00000 -0.00397 0.00000
|
|
55 15G-4 -0.01177 0.00000 0.00000 0.02126 0.00000
|
|
56 2 S 1S 0.00351 0.00000 0.00000 -0.01605 0.00000
|
|
57 2S -0.01488 0.00000 0.00000 0.02760 0.00000
|
|
58 3S 0.01524 0.00000 0.00000 -0.10226 0.00000
|
|
59 4S 0.08023 0.00000 0.00000 0.50891 0.00000
|
|
60 5S -0.55684 0.00000 0.00000 -1.99167 0.00000
|
|
61 6S 0.10778 0.00000 0.00000 -3.55981 0.00000
|
|
62 7PX 0.13630 0.00000 0.00000 0.00970 0.00000
|
|
63 7PY -0.12930 0.00000 0.00000 -0.01731 0.00000
|
|
64 7PZ 0.00000 0.05652 0.27786 0.00000 0.16980
|
|
65 8PX 0.09045 0.00000 0.00000 0.06435 0.00000
|
|
66 8PY -0.06225 0.00000 0.00000 -0.03575 0.00000
|
|
67 8PZ 0.00000 0.02370 0.15454 0.00000 0.10454
|
|
68 9PX -0.82496 0.00000 0.00000 0.02247 0.00000
|
|
69 9PY 0.65952 0.00000 0.00000 0.08462 0.00000
|
|
70 9PZ 0.00000 -0.18686 -1.39641 0.00000 -0.89956
|
|
71 10PX 0.98236 0.00000 0.00000 -3.59641 0.00000
|
|
72 10PY -1.03511 0.00000 0.00000 0.51488 0.00000
|
|
73 10PZ 0.00000 -0.06071 1.91150 0.00000 1.35369
|
|
74 11PX 0.04389 0.00000 0.00000 -0.18091 0.00000
|
|
75 11PY -0.01211 0.00000 0.00000 -0.30855 0.00000
|
|
76 11PZ 0.00000 -0.74077 -0.70029 0.00000 -0.01239
|
|
77 12D 0 -0.62334 0.00000 0.00000 0.66483 0.00000
|
|
78 12D+1 0.00000 -0.85591 0.86186 0.00000 -1.02673
|
|
79 12D-1 0.00000 -0.90454 -0.89139 0.00000 1.07264
|
|
80 12D+2 0.59444 0.00000 0.00000 -0.66597 0.00000
|
|
81 12D-2 -0.74618 0.00000 0.00000 1.68643 0.00000
|
|
82 13D 0 0.40449 0.00000 0.00000 0.50682 0.00000
|
|
83 13D+1 0.00000 0.28172 -0.04527 0.00000 0.47899
|
|
84 13D-1 0.00000 0.75582 0.51253 0.00000 -0.13990
|
|
85 13D+2 -0.44646 0.00000 0.00000 -1.02801 0.00000
|
|
86 13D-2 0.31373 0.00000 0.00000 -0.23881 0.00000
|
|
87 14D 0 0.06095 0.00000 0.00000 -0.03115 0.00000
|
|
88 14D+1 0.00000 0.05218 -0.04409 0.00000 0.03555
|
|
89 14D-1 0.00000 0.08998 0.06052 0.00000 -0.03794
|
|
90 14D+2 -0.12131 0.00000 0.00000 0.05179 0.00000
|
|
91 14D-2 0.05822 0.00000 0.00000 -0.07577 0.00000
|
|
92 15F 0 0.00000 0.97136 -0.32285 0.00000 -0.11972
|
|
93 15F+1 -0.28885 0.00000 0.00000 -0.11457 0.00000
|
|
94 15F-1 -0.00304 0.00000 0.00000 -0.54002 0.00000
|
|
95 15F+2 0.00000 -0.43010 1.11795 0.00000 -0.77800
|
|
96 15F-2 0.00000 0.34742 -0.13131 0.00000 -0.77442
|
|
97 15F+3 0.06161 0.00000 0.00000 -1.11659 0.00000
|
|
98 15F-3 -0.88118 0.00000 0.00000 0.48694 0.00000
|
|
99 16F 0 0.00000 -0.07152 0.00922 0.00000 0.00611
|
|
100 16F+1 0.02248 0.00000 0.00000 0.09788 0.00000
|
|
101 16F-1 0.00963 0.00000 0.00000 0.01801 0.00000
|
|
102 16F+2 0.00000 0.02191 -0.06727 0.00000 0.04944
|
|
103 16F-2 0.00000 -0.02386 0.00534 0.00000 0.05595
|
|
104 16F+3 -0.01127 0.00000 0.00000 -0.02147 0.00000
|
|
105 16F-3 0.06462 0.00000 0.00000 -0.00898 0.00000
|
|
106 17G 0 0.02307 0.00000 0.00000 -0.05053 0.00000
|
|
107 17G+1 0.00000 0.03946 -0.06180 0.00000 0.00170
|
|
108 17G-1 0.00000 0.02042 0.02304 0.00000 -0.03352
|
|
109 17G+2 -0.04149 0.00000 0.00000 0.03878 0.00000
|
|
110 17G-2 0.02576 0.00000 0.00000 -0.03346 0.00000
|
|
111 17G+3 0.00000 -0.03690 0.05206 0.00000 -0.03251
|
|
112 17G-3 0.00000 0.03046 0.00002 0.00000 -0.03296
|
|
113 17G+4 0.04322 0.00000 0.00000 -0.06648 0.00000
|
|
114 17G-4 -0.06448 0.00000 0.00000 0.02032 0.00000
|
|
115 3 H 1S 0.04442 0.00000 0.00000 -0.01602 0.00000
|
|
116 2S -0.16764 0.00000 0.00000 -0.66447 0.00000
|
|
117 3S -0.69941 0.00000 0.00000 6.43458 0.00000
|
|
118 4S 0.41913 0.00000 0.00000 0.49284 0.00000
|
|
119 5PX -0.04167 0.00000 0.00000 0.05751 0.00000
|
|
120 5PY 0.00699 0.00000 0.00000 0.00289 0.00000
|
|
121 5PZ 0.00000 0.00268 0.00231 0.00000 0.00063
|
|
122 6PX 0.39712 0.00000 0.00000 -0.29551 0.00000
|
|
123 6PY -0.06860 0.00000 0.00000 -0.00660 0.00000
|
|
124 6PZ 0.00000 -0.03136 0.02320 0.00000 -0.00210
|
|
125 7PX -0.68988 0.00000 0.00000 -2.92313 0.00000
|
|
126 7PY 1.06446 0.00000 0.00000 0.26017 0.00000
|
|
127 7PZ 0.00000 1.13788 -1.22308 0.00000 0.46719
|
|
128 8D 0 0.00639 0.00000 0.00000 0.01125 0.00000
|
|
129 8D+1 0.00000 0.01583 -0.02203 0.00000 0.00885
|
|
130 8D-1 0.00000 -0.00305 0.00118 0.00000 0.01258
|
|
131 8D+2 -0.01224 0.00000 0.00000 -0.01496 0.00000
|
|
132 8D-2 0.01797 0.00000 0.00000 -0.00514 0.00000
|
|
133 9D 0 -0.02400 0.00000 0.00000 -0.21478 0.00000
|
|
134 9D+1 0.00000 -0.17978 0.26337 0.00000 -0.07921
|
|
135 9D-1 0.00000 0.03001 -0.02350 0.00000 -0.08413
|
|
136 9D+2 0.03717 0.00000 0.00000 0.35678 0.00000
|
|
137 9D-2 -0.17567 0.00000 0.00000 -0.00767 0.00000
|
|
138 10F 0 0.00000 -0.01282 0.02041 0.00000 -0.00071
|
|
139 10F+1 0.02370 0.00000 0.00000 0.02243 0.00000
|
|
140 10F-1 -0.00774 0.00000 0.00000 -0.00414 0.00000
|
|
141 10F+2 0.00000 0.01592 -0.02653 0.00000 -0.00436
|
|
142 10F-2 0.00000 -0.00379 0.00717 0.00000 -0.00921
|
|
143 10F+3 -0.02080 0.00000 0.00000 -0.03704 0.00000
|
|
144 10F-3 0.02708 0.00000 0.00000 0.01776 0.00000
|
|
145 4 H 1S 0.03055 0.00000 0.00000 -0.03436 0.00000
|
|
146 2S 0.26786 0.00000 0.00000 0.23592 0.00000
|
|
147 3S -1.82108 0.00000 0.00000 5.82241 0.00000
|
|
148 4S -0.32666 0.00000 0.00000 0.29973 0.00000
|
|
149 5PX 0.04129 0.00000 0.00000 -0.03395 0.00000
|
|
150 5PY -0.01540 0.00000 0.00000 -0.00694 0.00000
|
|
151 5PZ 0.00000 -0.00124 -0.00767 0.00000 -0.00310
|
|
152 6PX -0.34195 0.00000 0.00000 0.43892 0.00000
|
|
153 6PY 0.09462 0.00000 0.00000 -0.03682 0.00000
|
|
154 6PZ 0.00000 0.02835 0.03981 0.00000 0.01267
|
|
155 7PX -0.21264 0.00000 0.00000 1.83550 0.00000
|
|
156 7PY 0.35595 0.00000 0.00000 -0.30021 0.00000
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|
157 7PZ 0.00000 -0.68744 -0.51785 0.00000 0.62289
|
|
158 8D 0 -0.00430 0.00000 0.00000 -0.01441 0.00000
|
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159 8D+1 0.00000 0.00803 -0.00397 0.00000 -0.01019
|
|
160 8D-1 0.00000 -0.00982 -0.00317 0.00000 -0.00449
|
|
161 8D+2 -0.01731 0.00000 0.00000 0.00034 0.00000
|
|
162 8D-2 -0.00135 0.00000 0.00000 -0.00646 0.00000
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163 9D 0 0.11905 0.00000 0.00000 -0.00062 0.00000
|
|
164 9D+1 0.00000 -0.07839 -0.00544 0.00000 0.09115
|
|
165 9D-1 0.00000 0.06083 0.03252 0.00000 0.05249
|
|
166 9D+2 -0.01991 0.00000 0.00000 0.18618 0.00000
|
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167 9D-2 0.10371 0.00000 0.00000 -0.03054 0.00000
|
|
168 10F 0 0.00000 0.00989 0.00604 0.00000 -0.00613
|
|
169 10F+1 0.01015 0.00000 0.00000 0.00231 0.00000
|
|
170 10F-1 -0.00958 0.00000 0.00000 0.00064 0.00000
|
|
171 10F+2 0.00000 -0.00300 -0.00582 0.00000 -0.00362
|
|
172 10F-2 0.00000 -0.00243 0.00281 0.00000 0.01007
|
|
173 10F+3 -0.00804 0.00000 0.00000 0.00485 0.00000
|
|
174 10F-3 0.00707 0.00000 0.00000 -0.00299 0.00000
|
|
175 5 H 1S 0.02112 0.01068 -0.00438 -0.02036 -0.00353
|
|
176 2S -0.15697 0.09957 -0.08988 -0.16760 -0.62283
|
|
177 3S -1.57372 -0.25676 0.63686 2.06992 -0.40155
|
|
178 4S -0.30015 0.00630 -0.14018 0.56206 0.21343
|
|
179 5PX -0.00722 -0.00499 0.00915 0.02088 0.01144
|
|
180 5PY -0.01461 -0.01186 -0.00106 -0.00260 0.00686
|
|
181 5PZ -0.00689 -0.00718 0.00549 0.02857 0.02820
|
|
182 6PX 0.11365 0.05011 -0.06288 -0.16640 -0.01694
|
|
183 6PY 0.13178 0.06720 -0.00730 -0.02539 -0.00253
|
|
184 6PZ 0.15386 0.06560 -0.02998 -0.24948 -0.09329
|
|
185 7PX -0.02147 0.54264 0.09053 0.05862 -0.30879
|
|
186 7PY -0.46694 -0.51874 -0.37679 -0.53680 -0.43522
|
|
187 7PZ 0.67521 -0.06979 -0.23406 -0.77314 0.02443
|
|
188 8D 0 -0.00468 -0.00394 -0.00042 -0.00157 0.00247
|
|
189 8D+1 -0.00474 0.00200 -0.00027 0.00216 -0.01271
|
|
190 8D-1 -0.00639 -0.00720 -0.00436 0.00505 -0.00374
|
|
191 8D+2 -0.00205 -0.00368 -0.00242 0.00174 0.00488
|
|
192 8D-2 -0.00817 -0.00563 0.00443 0.00386 0.00149
|
|
193 9D 0 -0.04330 0.01968 0.00197 0.14399 0.09900
|
|
194 9D+1 -0.01776 -0.09622 0.02198 0.09690 0.18786
|
|
195 9D-1 0.01380 0.05917 0.07716 0.02864 0.07960
|
|
196 9D+2 0.00967 -0.01000 0.01781 0.00387 -0.01206
|
|
197 9D-2 0.05491 0.02376 0.00428 0.02291 -0.01014
|
|
198 10F 0 0.00957 -0.00363 0.00116 -0.01144 -0.01240
|
|
199 10F+1 -0.00101 0.00717 -0.00173 -0.00966 -0.02696
|
|
200 10F-1 -0.00335 -0.00629 -0.00741 -0.00448 -0.01942
|
|
201 10F+2 0.00014 0.01094 0.00312 0.00141 -0.01022
|
|
202 10F-2 -0.00711 -0.00102 -0.00873 -0.01068 -0.01175
|
|
203 10F+3 0.00335 0.00315 0.00017 -0.00494 0.00038
|
|
204 10F-3 -0.00513 -0.00044 -0.00242 -0.00143 0.00271
|
|
205 6 H 1S 0.02112 -0.01068 0.00438 -0.02036 0.00353
|
|
206 2S -0.15697 -0.09957 0.08988 -0.16760 0.62283
|
|
207 3S -1.57372 0.25676 -0.63686 2.06992 0.40155
|
|
208 4S -0.30015 -0.00630 0.14018 0.56206 -0.21343
|
|
209 5PX -0.00722 0.00499 -0.00915 0.02088 -0.01144
|
|
210 5PY -0.01461 0.01186 0.00106 -0.00260 -0.00686
|
|
211 5PZ 0.00689 -0.00718 0.00549 -0.02857 0.02820
|
|
212 6PX 0.11365 -0.05011 0.06288 -0.16640 0.01694
|
|
213 6PY 0.13178 -0.06720 0.00730 -0.02539 0.00253
|
|
214 6PZ -0.15386 0.06560 -0.02998 0.24948 -0.09329
|
|
215 7PX -0.02147 -0.54264 -0.09053 0.05862 0.30879
|
|
216 7PY -0.46694 0.51874 0.37679 -0.53680 0.43522
|
|
217 7PZ -0.67521 -0.06979 -0.23406 0.77314 0.02443
|
|
218 8D 0 -0.00468 0.00394 0.00042 -0.00157 -0.00247
|
|
219 8D+1 0.00474 0.00200 -0.00027 -0.00216 -0.01271
|
|
220 8D-1 0.00639 -0.00720 -0.00436 -0.00505 -0.00374
|
|
221 8D+2 -0.00205 0.00368 0.00242 0.00174 -0.00488
|
|
222 8D-2 -0.00817 0.00563 -0.00443 0.00386 -0.00149
|
|
223 9D 0 -0.04330 -0.01968 -0.00197 0.14399 -0.09900
|
|
224 9D+1 0.01776 -0.09622 0.02198 -0.09690 0.18786
|
|
225 9D-1 -0.01380 0.05917 0.07716 -0.02864 0.07960
|
|
226 9D+2 0.00967 0.01000 -0.01781 0.00387 0.01206
|
|
227 9D-2 0.05491 -0.02376 -0.00428 0.02291 0.01014
|
|
228 10F 0 -0.00957 -0.00363 0.00116 0.01144 -0.01240
|
|
229 10F+1 -0.00101 -0.00717 0.00173 -0.00966 0.02696
|
|
230 10F-1 -0.00335 0.00629 0.00741 -0.00448 0.01942
|
|
231 10F+2 -0.00014 0.01094 0.00312 -0.00141 -0.01022
|
|
232 10F-2 0.00711 -0.00102 -0.00873 0.01068 -0.01175
|
|
233 10F+3 0.00335 -0.00315 -0.00017 -0.00494 -0.00038
|
|
234 10F-3 -0.00513 0.00044 0.00242 -0.00143 -0.00271
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 1.59991 1.69960 1.78678 1.80893 1.84754
|
|
1 1 C 1S 0.00676 -0.01799 0.01802 0.00000 -0.01556
|
|
2 2S -0.03517 0.02268 0.00983 0.00000 0.02404
|
|
3 3S -1.71401 -0.98017 0.61890 0.00000 -0.10326
|
|
4 4S 9.66145 6.82857 -1.56622 0.00000 0.87747
|
|
5 5S 9.87263 6.35075 -4.50751 0.00000 0.95541
|
|
6 6PX -0.02410 0.05684 0.02057 0.00000 -0.16281
|
|
7 6PY -0.07600 -0.04425 0.00084 0.00000 -0.02331
|
|
8 6PZ 0.00000 0.00000 0.00000 0.14743 0.00000
|
|
9 7PX 0.14570 -0.15163 0.02655 0.00000 -0.36936
|
|
10 7PY 0.11763 -0.04644 -0.22341 0.00000 -0.07193
|
|
11 7PZ 0.00000 0.00000 0.00000 0.21942 0.00000
|
|
12 8PX 1.65814 -2.67219 0.42835 0.00000 9.46613
|
|
13 8PY 2.01015 1.28824 2.80675 0.00000 0.56534
|
|
14 8PZ 0.00000 0.00000 0.00000 -8.51404 0.00000
|
|
15 9PX 0.20397 -0.01473 0.37597 0.00000 1.68195
|
|
16 9PY -1.33404 -0.29356 1.68698 0.00000 0.23999
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.40922 0.00000
|
|
18 10D 0 -0.02076 0.00104 -0.02302 0.00000 -0.05834
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05365 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.05593 0.00000
|
|
21 10D+2 -0.01541 -0.00581 -0.02331 0.00000 0.04715
|
|
22 10D-2 -0.01272 0.01300 -0.00979 0.00000 -0.05223
|
|
23 11D 0 0.52553 -0.17274 0.11736 0.00000 0.76740
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.74066 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.80497 0.00000
|
|
26 11D+2 0.24023 0.43554 0.14365 0.00000 -0.54548
|
|
27 11D-2 0.30146 -0.43251 0.21409 0.00000 0.59182
|
|
28 12D 0 0.35897 1.18359 0.99990 0.00000 1.17984
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.80018 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -3.46932 0.00000
|
|
31 12D+2 -0.32041 -0.14042 0.57988 0.00000 -1.13752
|
|
32 12D-2 0.67898 -0.05336 0.28660 0.00000 3.29059
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00371 0.00000
|
|
34 13F+1 0.05768 0.01651 0.00893 0.00000 -0.00809
|
|
35 13F-1 0.03382 -0.02529 0.00413 0.00000 0.02139
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00390 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.04125 0.00000
|
|
38 13F+3 -0.01114 -0.03092 0.00188 0.00000 0.01063
|
|
39 13F-3 0.01192 0.01279 0.01516 0.00000 -0.03031
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.11673 0.00000
|
|
41 14F+1 0.67147 0.47167 -0.32647 0.00000 0.13885
|
|
42 14F-1 0.55968 0.33244 -0.00860 0.00000 0.58725
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.11497 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.49141 0.00000
|
|
45 14F+3 -0.26371 -0.01355 -0.08837 0.00000 0.28454
|
|
46 14F-3 0.27832 0.41748 -0.50424 0.00000 -0.15599
|
|
47 15G 0 0.00921 0.01452 -0.01224 0.00000 -0.05826
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.05541 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.03767 0.00000
|
|
50 15G+2 -0.00906 -0.00598 -0.04649 0.00000 0.04719
|
|
51 15G-2 0.08247 0.05324 -0.01951 0.00000 0.04562
|
|
52 15G+3 0.00000 0.00000 0.00000 0.02537 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.02700 0.00000
|
|
54 15G+4 0.02760 0.00888 -0.01615 0.00000 -0.02901
|
|
55 15G-4 -0.02188 -0.03733 0.01541 0.00000 0.04502
|
|
56 2 S 1S 0.00460 0.00824 0.04627 0.00000 0.00220
|
|
57 2S 0.03063 -0.01212 -0.06844 0.00000 -0.00760
|
|
58 3S 0.09188 0.05549 0.34156 0.00000 0.00192
|
|
59 4S 1.35821 -0.28063 0.29896 0.00000 -0.59803
|
|
60 5S -2.56134 1.15158 -0.51041 0.00000 1.73622
|
|
61 6S -7.01385 2.00070 9.67392 0.00000 2.13655
|
|
62 7PX -0.06673 0.08285 0.21259 0.00000 0.15169
|
|
63 7PY -0.02399 -0.01110 0.19012 0.00000 -0.01165
|
|
64 7PZ 0.00000 0.00000 0.00000 -0.20173 0.00000
|
|
65 8PX 0.01776 0.02190 0.15992 0.00000 0.03423
|
|
66 8PY -0.02575 0.00378 0.14712 0.00000 0.00371
|
|
67 8PZ 0.00000 0.00000 0.00000 -0.12010 0.00000
|
|
68 9PX 0.50199 -0.64742 -1.49023 0.00000 -0.95426
|
|
69 9PY 0.28170 0.13179 -1.37167 0.00000 0.11953
|
|
70 9PZ 0.00000 0.00000 0.00000 1.11851 0.00000
|
|
71 10PX -4.30469 4.11382 4.85936 0.00000 4.48615
|
|
72 10PY -1.13153 -1.04051 3.45986 0.00000 -0.88716
|
|
73 10PZ 0.00000 0.00000 0.00000 -1.77405 0.00000
|
|
74 11PX -0.26288 0.99565 0.46143 0.00000 0.50969
|
|
75 11PY -1.46079 0.03236 1.77302 0.00000 0.10589
|
|
76 11PZ 0.00000 0.00000 0.00000 0.12357 0.00000
|
|
77 12D 0 1.35281 -1.36530 -2.15401 0.00000 -0.46257
|
|
78 12D+1 0.00000 0.00000 0.00000 -0.25631 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 -1.18732 0.00000
|
|
80 12D+2 -0.65623 2.07625 -0.13289 0.00000 1.19939
|
|
81 12D-2 1.02156 0.75442 -0.29396 0.00000 1.02882
|
|
82 13D 0 0.36918 0.18961 -0.28863 0.00000 -0.24345
|
|
83 13D+1 0.00000 0.00000 0.00000 0.05206 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.30922 0.00000
|
|
85 13D+2 -0.44947 0.54617 0.33674 0.00000 0.59336
|
|
86 13D-2 -0.09377 -0.24785 -0.16966 0.00000 -0.46659
|
|
87 14D 0 -0.09719 0.06614 0.06206 0.00000 0.07775
|
|
88 14D+1 0.00000 0.00000 0.00000 -0.00540 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00303 0.00000
|
|
90 14D+2 0.05850 -0.11751 0.07084 0.00000 -0.09472
|
|
91 14D-2 -0.01891 -0.07204 0.00740 0.00000 0.00074
|
|
92 15F 0 0.00000 0.00000 0.00000 0.61236 0.00000
|
|
93 15F+1 0.33037 -0.42367 -0.76795 0.00000 -0.33682
|
|
94 15F-1 0.09731 -0.49780 -0.53985 0.00000 0.30747
|
|
95 15F+2 0.00000 0.00000 0.00000 0.65010 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 -0.26614 0.00000
|
|
97 15F+3 -0.59756 0.64650 0.93462 0.00000 -0.34474
|
|
98 15F-3 0.46204 1.11262 -0.96338 0.00000 0.06724
|
|
99 16F 0 0.00000 0.00000 0.00000 -0.03159 0.00000
|
|
100 16F+1 0.07680 -0.03823 0.03240 0.00000 -0.06757
|
|
101 16F-1 -0.00611 0.04977 0.01967 0.00000 -0.00961
|
|
102 16F+2 0.00000 0.00000 0.00000 -0.03687 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.02442 0.00000
|
|
104 16F+3 -0.06657 0.03823 -0.03250 0.00000 0.09193
|
|
105 16F-3 0.03850 -0.05953 0.05855 0.00000 -0.03609
|
|
106 17G 0 -0.06060 0.02644 0.05752 0.00000 0.05546
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 -0.01236 0.00000
|
|
109 17G+2 0.05685 -0.07369 0.01066 0.00000 -0.05028
|
|
110 17G-2 -0.01834 -0.02319 0.01374 0.00000 0.02294
|
|
111 17G+3 0.00000 0.00000 0.00000 -0.02178 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.01187 0.00000
|
|
113 17G+4 -0.11432 0.08482 0.12022 0.00000 0.04916
|
|
114 17G-4 0.06083 0.00180 0.00020 0.00000 -0.05434
|
|
115 3 H 1S -0.03804 0.02032 0.00839 0.00000 0.01790
|
|
116 2S -0.86293 0.64937 -0.78615 0.00000 0.74786
|
|
117 3S 6.88033 -6.20855 -4.79986 0.00000 -5.22809
|
|
118 4S -0.26434 -0.50846 -0.87167 0.00000 -0.23317
|
|
119 5PX 0.07852 -0.05902 -0.02035 0.00000 -0.05903
|
|
120 5PY -0.01541 0.00159 -0.00742 0.00000 0.01208
|
|
121 5PZ 0.00000 0.00000 0.00000 0.00306 0.00000
|
|
122 6PX -0.46949 0.36957 0.23702 0.00000 0.35500
|
|
123 6PY 0.07977 0.04457 0.02776 0.00000 -0.10356
|
|
124 6PZ 0.00000 0.00000 0.00000 -0.02072 0.00000
|
|
125 7PX -2.49771 1.94898 1.98930 0.00000 2.01044
|
|
126 7PY -0.10333 -1.67456 -0.43217 0.00000 -0.48486
|
|
127 7PZ 0.00000 0.00000 0.00000 0.16006 0.00000
|
|
128 8D 0 0.00787 -0.01494 0.00389 0.00000 0.00762
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00459 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 0.01174 0.00000
|
|
131 8D+2 -0.00628 -0.00595 0.01273 0.00000 0.01715
|
|
132 8D-2 -0.00250 -0.01958 -0.00207 0.00000 -0.00086
|
|
133 9D 0 -0.20776 0.21729 0.04237 0.00000 0.07863
|
|
134 9D+1 0.00000 0.00000 0.00000 -0.04445 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 -0.08537 0.00000
|
|
136 9D+2 0.29911 -0.12145 -0.21718 0.00000 -0.35145
|
|
137 9D-2 -0.04545 0.28024 0.05382 0.00000 0.05661
|
|
138 10F 0 0.00000 0.00000 0.00000 -0.00545 0.00000
|
|
139 10F+1 0.01987 -0.01293 0.01323 0.00000 -0.02299
|
|
140 10F-1 -0.00260 0.01144 0.00054 0.00000 0.00021
|
|
141 10F+2 0.00000 0.00000 0.00000 0.00146 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 -0.00500 0.00000
|
|
143 10F+3 -0.02721 -0.00050 -0.01120 0.00000 0.02907
|
|
144 10F-3 0.01237 -0.02913 -0.00428 0.00000 -0.00349
|
|
145 4 H 1S 0.03765 0.04236 -0.01650 0.00000 -0.06632
|
|
146 2S -0.04798 0.45862 0.29523 0.00000 -0.24149
|
|
147 3S -2.47214 -6.30159 0.94094 0.00000 11.11479
|
|
148 4S -0.29318 -0.38037 0.11054 0.00000 0.45447
|
|
149 5PX 0.03824 0.06657 0.00541 0.00000 -0.08932
|
|
150 5PY -0.00906 -0.00817 0.01497 0.00000 0.02379
|
|
151 5PZ 0.00000 0.00000 0.00000 -0.00112 0.00000
|
|
152 6PX -0.42026 -0.57935 0.09518 0.00000 0.92171
|
|
153 6PY 0.11513 0.12407 -0.11153 0.00000 -0.29231
|
|
154 6PZ 0.00000 0.00000 0.00000 -0.01947 0.00000
|
|
155 7PX -0.36250 -2.62726 0.25281 0.00000 4.02779
|
|
156 7PY 0.23893 0.75870 0.39212 0.00000 -0.60518
|
|
157 7PZ 0.00000 0.00000 0.00000 0.94564 0.00000
|
|
158 8D 0 0.01133 0.00124 -0.00065 0.00000 -0.02605
|
|
159 8D+1 0.00000 0.00000 0.00000 -0.01026 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 -0.00163 0.00000
|
|
161 8D+2 -0.00649 0.00169 0.00987 0.00000 0.00387
|
|
162 8D-2 0.01026 0.00868 0.00240 0.00000 -0.01494
|
|
163 9D 0 0.01031 0.23029 -0.02976 0.00000 -0.13004
|
|
164 9D+1 0.00000 0.00000 0.00000 0.11624 0.00000
|
|
165 9D-1 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
166 9D+2 -0.04075 -0.41463 0.00031 0.00000 0.46422
|
|
167 9D-2 0.06273 0.07077 0.04631 0.00000 -0.19823
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
169 10F+1 -0.00284 0.02912 -0.00470 0.00000 -0.02261
|
|
170 10F-1 -0.00820 -0.00675 -0.00992 0.00000 0.00120
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00584 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 -0.00560 0.00000
|
|
173 10F+3 0.01248 -0.04076 0.01163 0.00000 0.02597
|
|
174 10F-3 0.00966 0.01632 0.01480 0.00000 -0.03023
|
|
175 5 H 1S 0.06392 0.01609 -0.00480 -0.05673 0.03745
|
|
176 2S 0.35567 -0.23844 0.16761 -0.26886 -0.04198
|
|
177 3S -7.07112 -2.70525 -0.62525 9.19839 -6.05063
|
|
178 4S -0.29243 -0.66414 -0.16777 0.35446 -0.50895
|
|
179 5PX -0.03615 -0.01064 -0.01251 0.02820 -0.01605
|
|
180 5PY -0.02790 0.00857 0.00821 0.03719 -0.01351
|
|
181 5PZ -0.07150 -0.01079 0.00142 0.05759 -0.03546
|
|
182 6PX 0.33572 0.10880 0.05335 -0.28868 0.23516
|
|
183 6PY 0.26861 0.00457 -0.06033 -0.38162 0.20070
|
|
184 6PZ 0.63933 0.20375 -0.06613 -0.60358 0.42671
|
|
185 7PX 1.06153 0.61901 0.29576 -2.06850 0.29611
|
|
186 7PY 0.74625 0.63670 0.06538 -0.57530 0.46016
|
|
187 7PZ 1.83986 0.10502 0.24290 -2.77582 2.30768
|
|
188 8D 0 -0.00229 -0.00877 0.00084 0.00698 0.00331
|
|
189 8D+1 -0.01141 -0.00095 0.00261 0.01165 -0.01462
|
|
190 8D-1 -0.01029 -0.00479 0.00175 0.01124 -0.01082
|
|
191 8D+2 0.00404 0.00583 0.01432 -0.01571 0.00032
|
|
192 8D-2 -0.00208 0.00340 -0.00155 0.00518 -0.00547
|
|
193 9D 0 -0.19962 0.05248 0.00265 0.23137 -0.24372
|
|
194 9D+1 -0.22832 -0.04070 -0.08034 0.26149 -0.09894
|
|
195 9D-1 -0.14922 -0.00679 0.05404 0.17131 -0.09127
|
|
196 9D+2 -0.06907 -0.05783 -0.16747 0.16002 -0.02499
|
|
197 9D-2 -0.11010 -0.04431 0.02675 0.10783 -0.01993
|
|
198 10F 0 -0.00096 -0.00771 -0.00089 -0.01238 0.00951
|
|
199 10F+1 0.02303 -0.01063 0.00881 -0.02959 0.01316
|
|
200 10F-1 0.01501 0.00017 -0.00333 -0.01899 0.01500
|
|
201 10F+2 0.00836 0.00092 0.01381 -0.01238 0.00654
|
|
202 10F-2 0.02302 -0.00195 -0.00384 -0.01504 0.00107
|
|
203 10F+3 -0.00146 -0.00153 0.00731 -0.00325 0.00134
|
|
204 10F-3 0.00292 -0.00440 0.00351 -0.01300 0.00185
|
|
205 6 H 1S 0.06392 0.01609 -0.00480 0.05673 0.03745
|
|
206 2S 0.35567 -0.23844 0.16761 0.26886 -0.04198
|
|
207 3S -7.07112 -2.70525 -0.62525 -9.19839 -6.05063
|
|
208 4S -0.29243 -0.66414 -0.16777 -0.35446 -0.50895
|
|
209 5PX -0.03615 -0.01064 -0.01251 -0.02820 -0.01605
|
|
210 5PY -0.02790 0.00857 0.00821 -0.03719 -0.01351
|
|
211 5PZ 0.07150 0.01079 -0.00142 0.05759 0.03546
|
|
212 6PX 0.33572 0.10880 0.05335 0.28868 0.23516
|
|
213 6PY 0.26861 0.00457 -0.06033 0.38162 0.20070
|
|
214 6PZ -0.63933 -0.20375 0.06613 -0.60358 -0.42671
|
|
215 7PX 1.06153 0.61901 0.29576 2.06850 0.29611
|
|
216 7PY 0.74625 0.63670 0.06538 0.57530 0.46016
|
|
217 7PZ -1.83986 -0.10502 -0.24290 -2.77582 -2.30768
|
|
218 8D 0 -0.00229 -0.00877 0.00084 -0.00698 0.00331
|
|
219 8D+1 0.01141 0.00095 -0.00261 0.01165 0.01462
|
|
220 8D-1 0.01029 0.00479 -0.00175 0.01124 0.01082
|
|
221 8D+2 0.00404 0.00583 0.01432 0.01571 0.00032
|
|
222 8D-2 -0.00208 0.00340 -0.00155 -0.00518 -0.00547
|
|
223 9D 0 -0.19962 0.05248 0.00265 -0.23137 -0.24372
|
|
224 9D+1 0.22832 0.04070 0.08034 0.26149 0.09894
|
|
225 9D-1 0.14922 0.00679 -0.05404 0.17131 0.09127
|
|
226 9D+2 -0.06907 -0.05783 -0.16747 -0.16002 -0.02499
|
|
227 9D-2 -0.11010 -0.04431 0.02675 -0.10783 -0.01993
|
|
228 10F 0 0.00096 0.00771 0.00089 -0.01238 -0.00951
|
|
229 10F+1 0.02303 -0.01063 0.00881 0.02959 0.01316
|
|
230 10F-1 0.01501 0.00017 -0.00333 0.01899 0.01500
|
|
231 10F+2 -0.00836 -0.00092 -0.01381 -0.01238 -0.00654
|
|
232 10F-2 -0.02302 0.00195 0.00384 -0.01504 -0.00107
|
|
233 10F+3 -0.00146 -0.00153 0.00731 0.00325 0.00134
|
|
234 10F-3 0.00292 -0.00440 0.00351 0.01300 0.00185
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 1.91802 1.98942 1.99819 2.01807 2.02446
|
|
1 1 C 1S 0.03895 0.00000 -0.00166 0.00000 0.01444
|
|
2 2S -0.05965 0.00000 -0.02064 0.00000 -0.00348
|
|
3 3S -0.14489 0.00000 -0.57040 0.00000 0.48646
|
|
4 4S 0.76720 0.00000 2.77746 0.00000 -2.20789
|
|
5 5S -0.39886 0.00000 -2.87313 0.00000 1.63297
|
|
6 6PX -0.03856 0.00000 -0.04913 0.00000 -0.07292
|
|
7 6PY 0.06623 0.00000 -0.08299 0.00000 0.05123
|
|
8 6PZ 0.00000 -0.12458 0.00000 -0.01480 0.00000
|
|
9 7PX -0.31552 0.00000 -0.45872 0.00000 -0.74455
|
|
10 7PY 0.13758 0.00000 -1.04737 0.00000 0.82007
|
|
11 7PZ 0.00000 -0.95704 0.00000 -0.02970 0.00000
|
|
12 8PX 2.16986 0.00000 3.83038 0.00000 6.07605
|
|
13 8PY 2.46410 0.00000 5.20103 0.00000 -3.68690
|
|
14 8PZ 0.00000 9.20602 0.00000 0.94527 0.00000
|
|
15 9PX 0.29419 0.00000 0.75821 0.00000 1.32008
|
|
16 9PY 1.01147 0.00000 2.28857 0.00000 -1.99508
|
|
17 9PZ 0.00000 1.90170 0.00000 0.08338 0.00000
|
|
18 10D 0 -0.04231 0.00000 -0.04692 0.00000 -0.02705
|
|
19 10D+1 0.00000 -0.06984 0.00000 -0.00426 0.00000
|
|
20 10D-1 0.00000 -0.02528 0.00000 0.00161 0.00000
|
|
21 10D+2 -0.04304 0.00000 -0.00341 0.00000 0.05849
|
|
22 10D-2 -0.00864 0.00000 -0.00070 0.00000 -0.00859
|
|
23 11D 0 0.16933 0.00000 0.07285 0.00000 0.38585
|
|
24 11D+1 0.00000 0.55946 0.00000 0.11546 0.00000
|
|
25 11D-1 0.00000 -0.15442 0.00000 -0.03740 0.00000
|
|
26 11D+2 0.12942 0.00000 -0.32773 0.00000 0.09883
|
|
27 11D-2 -0.04260 0.00000 -0.29216 0.00000 -0.14476
|
|
28 12D 0 1.49215 0.00000 1.71737 0.00000 0.61349
|
|
29 12D+1 0.00000 1.76200 0.00000 -0.24559 0.00000
|
|
30 12D-1 0.00000 1.85809 0.00000 0.35573 0.00000
|
|
31 12D+2 1.55431 0.00000 0.91093 0.00000 -2.74390
|
|
32 12D-2 0.43217 0.00000 0.81419 0.00000 0.72222
|
|
33 13F 0 0.00000 0.00306 0.00000 -0.01428 0.00000
|
|
34 13F+1 -0.00334 0.00000 -0.00438 0.00000 0.02660
|
|
35 13F-1 0.03468 0.00000 0.01438 0.00000 -0.00888
|
|
36 13F+2 0.00000 -0.00246 0.00000 0.01265 0.00000
|
|
37 13F-2 0.00000 0.01139 0.00000 0.00842 0.00000
|
|
38 13F+3 -0.00071 0.00000 -0.00486 0.00000 -0.00872
|
|
39 13F-3 0.03962 0.00000 0.01443 0.00000 -0.01217
|
|
40 14F 0 0.00000 0.27467 0.00000 1.69764 0.00000
|
|
41 14F+1 0.46217 0.00000 0.34721 0.00000 -0.40333
|
|
42 14F-1 -0.35288 0.00000 0.11271 0.00000 -0.01336
|
|
43 14F+2 0.00000 0.68267 0.00000 -1.25860 0.00000
|
|
44 14F-2 0.00000 0.12857 0.00000 -0.21779 0.00000
|
|
45 14F+3 0.03385 0.00000 0.26856 0.00000 0.66161
|
|
46 14F-3 -0.41527 0.00000 0.16938 0.00000 -0.04624
|
|
47 15G 0 -0.02556 0.00000 -0.07086 0.00000 -0.03680
|
|
48 15G+1 0.00000 0.16580 0.00000 -0.00328 0.00000
|
|
49 15G-1 0.00000 0.05973 0.00000 0.15260 0.00000
|
|
50 15G+2 0.04079 0.00000 0.01468 0.00000 0.12080
|
|
51 15G-2 0.00191 0.00000 0.10927 0.00000 -0.04850
|
|
52 15G+3 0.00000 -0.02535 0.00000 0.02948 0.00000
|
|
53 15G-3 0.00000 0.06909 0.00000 -0.16022 0.00000
|
|
54 15G+4 -0.01143 0.00000 -0.07788 0.00000 -0.02310
|
|
55 15G-4 0.02622 0.00000 -0.01138 0.00000 0.07980
|
|
56 2 S 1S -0.02494 0.00000 0.00597 0.00000 0.01978
|
|
57 2S -0.00094 0.00000 -0.01503 0.00000 -0.00038
|
|
58 3S -0.23964 0.00000 0.04249 0.00000 0.19180
|
|
59 4S -1.18181 0.00000 0.25711 0.00000 1.04077
|
|
60 5S 1.47146 0.00000 -1.21618 0.00000 -1.64979
|
|
61 6S 2.84814 0.00000 3.37902 0.00000 -2.73557
|
|
62 7PX -0.07049 0.00000 -0.02998 0.00000 -0.00615
|
|
63 7PY 0.18156 0.00000 0.13426 0.00000 -0.12579
|
|
64 7PZ 0.00000 -0.04879 0.00000 0.00972 0.00000
|
|
65 8PX -0.08542 0.00000 0.01114 0.00000 0.02427
|
|
66 8PY 0.10787 0.00000 0.07499 0.00000 -0.05694
|
|
67 8PZ 0.00000 -0.04306 0.00000 0.00390 0.00000
|
|
68 9PX 0.50285 0.00000 0.22969 0.00000 -0.06641
|
|
69 9PY -1.24569 0.00000 -1.03979 0.00000 0.89324
|
|
70 9PZ 0.00000 0.28887 0.00000 -0.06567 0.00000
|
|
71 10PX -0.57247 0.00000 -2.31394 0.00000 0.18676
|
|
72 10PY 3.53595 0.00000 4.05483 0.00000 -3.33737
|
|
73 10PZ 0.00000 -0.28266 0.00000 0.18316 0.00000
|
|
74 11PX 0.02331 0.00000 -0.17658 0.00000 0.25716
|
|
75 11PY 0.82089 0.00000 1.01148 0.00000 -0.99367
|
|
76 11PZ 0.00000 -0.01362 0.00000 0.07555 0.00000
|
|
77 12D 0 -0.85855 0.00000 -0.32164 0.00000 0.18325
|
|
78 12D+1 0.00000 0.11073 0.00000 0.23846 0.00000
|
|
79 12D-1 0.00000 -0.20789 0.00000 0.09930 0.00000
|
|
80 12D+2 -1.75626 0.00000 -1.69423 0.00000 1.39429
|
|
81 12D-2 -0.12553 0.00000 0.13675 0.00000 -0.64387
|
|
82 13D 0 -0.05369 0.00000 0.01204 0.00000 0.13711
|
|
83 13D+1 0.00000 -0.07110 0.00000 -0.05080 0.00000
|
|
84 13D-1 0.00000 0.08539 0.00000 -0.01456 0.00000
|
|
85 13D+2 -0.13506 0.00000 -0.62472 0.00000 0.17949
|
|
86 13D-2 0.03034 0.00000 0.21399 0.00000 0.13332
|
|
87 14D 0 0.05735 0.00000 0.00347 0.00000 -0.07318
|
|
88 14D+1 0.00000 -0.02074 0.00000 -0.02106 0.00000
|
|
89 14D-1 0.00000 -0.08634 0.00000 -0.00953 0.00000
|
|
90 14D+2 0.00136 0.00000 0.11231 0.00000 -0.05515
|
|
91 14D-2 -0.00178 0.00000 -0.07436 0.00000 -0.04343
|
|
92 15F 0 0.00000 0.19578 0.00000 -0.16640 0.00000
|
|
93 15F+1 0.37202 0.00000 -0.02038 0.00000 -0.20822
|
|
94 15F-1 -0.76696 0.00000 -0.18037 0.00000 0.06793
|
|
95 15F+2 0.00000 0.37482 0.00000 0.17116 0.00000
|
|
96 15F-2 0.00000 -0.04858 0.00000 0.07263 0.00000
|
|
97 15F+3 -0.13576 0.00000 0.06796 0.00000 0.58879
|
|
98 15F-3 -0.78366 0.00000 -0.03006 0.00000 0.00003
|
|
99 16F 0 0.00000 -0.04258 0.00000 0.00309 0.00000
|
|
100 16F+1 -0.05150 0.00000 0.04897 0.00000 0.02503
|
|
101 16F-1 0.03072 0.00000 -0.03349 0.00000 0.03873
|
|
102 16F+2 0.00000 -0.04748 0.00000 -0.01053 0.00000
|
|
103 16F-2 0.00000 0.00195 0.00000 -0.00039 0.00000
|
|
104 16F+3 0.02294 0.00000 -0.07818 0.00000 -0.08149
|
|
105 16F-3 -0.01917 0.00000 -0.01953 0.00000 0.04967
|
|
106 17G 0 0.01715 0.00000 0.00570 0.00000 -0.03767
|
|
107 17G+1 0.00000 -0.00915 0.00000 -0.00235 0.00000
|
|
108 17G-1 0.00000 -0.06865 0.00000 0.02248 0.00000
|
|
109 17G+2 -0.01271 0.00000 0.08930 0.00000 -0.02996
|
|
110 17G-2 -0.00429 0.00000 -0.03871 0.00000 -0.03525
|
|
111 17G+3 0.00000 0.00453 0.00000 0.00097 0.00000
|
|
112 17G-3 0.00000 -0.05557 0.00000 -0.04389 0.00000
|
|
113 17G+4 0.02625 0.00000 0.04410 0.00000 -0.06781
|
|
114 17G-4 -0.03989 0.00000 -0.00833 0.00000 -0.05440
|
|
115 3 H 1S 0.00874 0.00000 -0.00435 0.00000 0.00199
|
|
116 2S 0.71627 0.00000 -0.55329 0.00000 -0.56285
|
|
117 3S -0.44294 0.00000 3.40680 0.00000 -0.29910
|
|
118 4S 0.24932 0.00000 0.11002 0.00000 -0.50875
|
|
119 5PX -0.01457 0.00000 0.03113 0.00000 0.01251
|
|
120 5PY 0.01709 0.00000 0.00395 0.00000 0.01253
|
|
121 5PZ 0.00000 -0.00505 0.00000 -0.00453 0.00000
|
|
122 6PX 0.04430 0.00000 -0.16386 0.00000 -0.02981
|
|
123 6PY -0.13619 0.00000 0.00724 0.00000 -0.10896
|
|
124 6PZ 0.00000 0.03875 0.00000 0.04615 0.00000
|
|
125 7PX 0.07925 0.00000 -1.57972 0.00000 0.11733
|
|
126 7PY 0.17771 0.00000 0.09917 0.00000 0.31613
|
|
127 7PZ 0.00000 -0.18261 0.00000 -0.26596 0.00000
|
|
128 8D 0 0.01514 0.00000 -0.02760 0.00000 -0.01562
|
|
129 8D+1 0.00000 0.00023 0.00000 -0.00120 0.00000
|
|
130 8D-1 0.00000 0.00655 0.00000 0.02021 0.00000
|
|
131 8D+2 0.00783 0.00000 -0.02697 0.00000 -0.01156
|
|
132 8D-2 0.00396 0.00000 -0.00486 0.00000 0.00614
|
|
133 9D 0 -0.07788 0.00000 0.12917 0.00000 0.10009
|
|
134 9D+1 0.00000 0.00704 0.00000 0.02311 0.00000
|
|
135 9D-1 0.00000 -0.04709 0.00000 -0.14601 0.00000
|
|
136 9D+2 -0.10157 0.00000 0.35017 0.00000 0.12304
|
|
137 9D-2 -0.01888 0.00000 0.04137 0.00000 -0.06968
|
|
138 10F 0 0.00000 0.00396 0.00000 0.00721 0.00000
|
|
139 10F+1 -0.01342 0.00000 0.01958 0.00000 0.01607
|
|
140 10F-1 -0.00375 0.00000 0.00229 0.00000 -0.01010
|
|
141 10F+2 0.00000 -0.00094 0.00000 -0.00212 0.00000
|
|
142 10F-2 0.00000 0.00100 0.00000 0.00174 0.00000
|
|
143 10F+3 0.02162 0.00000 -0.02522 0.00000 -0.00824
|
|
144 10F-3 -0.00553 0.00000 -0.00017 0.00000 0.01181
|
|
145 4 H 1S 0.00025 0.00000 -0.00606 0.00000 -0.05119
|
|
146 2S 0.34254 0.00000 -0.10136 0.00000 1.05230
|
|
147 3S -0.05627 0.00000 2.17107 0.00000 6.70059
|
|
148 4S -0.02910 0.00000 0.15718 0.00000 0.69757
|
|
149 5PX 0.00648 0.00000 -0.01959 0.00000 -0.03230
|
|
150 5PY -0.01429 0.00000 -0.02480 0.00000 0.00530
|
|
151 5PZ 0.00000 0.01860 0.00000 -0.01148 0.00000
|
|
152 6PX 0.05297 0.00000 0.17683 0.00000 0.79982
|
|
153 6PY 0.10562 0.00000 0.20839 0.00000 -0.20293
|
|
154 6PZ 0.00000 -0.11600 0.00000 0.12549 0.00000
|
|
155 7PX 0.12719 0.00000 0.24268 0.00000 1.63456
|
|
156 7PY 0.39996 0.00000 -1.10592 0.00000 -0.70235
|
|
157 7PZ 0.00000 -0.94946 0.00000 0.94477 0.00000
|
|
158 8D 0 0.01790 0.00000 0.00163 0.00000 -0.01482
|
|
159 8D+1 0.00000 0.00651 0.00000 0.00038 0.00000
|
|
160 8D-1 0.00000 -0.00654 0.00000 -0.01095 0.00000
|
|
161 8D+2 0.01743 0.00000 0.00315 0.00000 0.03607
|
|
162 8D-2 -0.00701 0.00000 -0.00784 0.00000 -0.01771
|
|
163 9D 0 -0.12217 0.00000 -0.03657 0.00000 -0.06345
|
|
164 9D+1 0.00000 -0.30045 0.00000 0.56829 0.00000
|
|
165 9D-1 0.00000 0.14076 0.00000 -0.11079 0.00000
|
|
166 9D+2 -0.07491 0.00000 -0.11876 0.00000 -0.09002
|
|
167 9D-2 0.08666 0.00000 -0.21150 0.00000 -0.10877
|
|
168 10F 0 0.00000 0.02933 0.00000 -0.06078 0.00000
|
|
169 10F+1 0.01706 0.00000 0.01058 0.00000 0.01640
|
|
170 10F-1 -0.00269 0.00000 0.01836 0.00000 -0.00363
|
|
171 10F+2 0.00000 -0.02810 0.00000 0.05550 0.00000
|
|
172 10F-2 0.00000 0.02728 0.00000 -0.05344 0.00000
|
|
173 10F+3 0.00296 0.00000 -0.05359 0.00000 -0.03014
|
|
174 10F-3 0.00879 0.00000 -0.04835 0.00000 0.00983
|
|
175 5 H 1S 0.01654 0.04232 0.02798 0.00306 -0.00176
|
|
176 2S 0.09136 -0.49280 -0.60026 0.00952 0.26988
|
|
177 3S -2.72434 -7.26021 -3.09895 -0.74725 -1.40451
|
|
178 4S -0.20158 -0.61661 -0.26927 -0.05119 0.05172
|
|
179 5PX -0.00633 -0.03141 -0.00058 -0.02308 -0.00853
|
|
180 5PY -0.01570 0.00883 -0.00833 0.00265 0.02022
|
|
181 5PZ -0.02275 -0.04125 -0.02017 0.00542 -0.01892
|
|
182 6PX 0.07688 0.39128 0.14472 0.20377 0.03594
|
|
183 6PY 0.15549 0.07003 0.18960 -0.00457 -0.19960
|
|
184 6PZ 0.20819 0.63415 0.40373 -0.03685 0.07219
|
|
185 7PX 0.05421 1.07846 0.21436 1.30068 -0.13870
|
|
186 7PY 0.87348 1.39052 -0.05440 0.17403 0.71730
|
|
187 7PZ 0.53424 1.51939 0.97900 -0.35884 0.30642
|
|
188 8D 0 0.00199 -0.01712 -0.01272 -0.00340 0.00222
|
|
189 8D+1 -0.01390 -0.01310 -0.01143 0.00216 0.00414
|
|
190 8D-1 0.00069 -0.02265 -0.01294 0.00254 0.00073
|
|
191 8D+2 0.01606 -0.00675 -0.01003 0.00665 0.00212
|
|
192 8D-2 -0.00122 -0.00566 -0.00881 -0.00618 -0.00369
|
|
193 9D 0 -0.06076 0.04468 -0.08663 0.44523 -0.03914
|
|
194 9D+1 0.09146 -0.08297 -0.00770 -0.35949 0.04144
|
|
195 9D-1 -0.16300 -0.17083 0.02050 0.03820 -0.15824
|
|
196 9D+2 -0.02133 0.10784 0.07303 -0.26909 0.06183
|
|
197 9D-2 -0.04127 -0.15432 0.07157 -0.20466 0.00237
|
|
198 10F 0 -0.00461 -0.02768 0.01556 -0.06638 -0.00558
|
|
199 10F+1 -0.00158 -0.03068 -0.00439 0.00730 -0.02114
|
|
200 10F-1 0.01040 0.00962 -0.00921 -0.03484 0.03229
|
|
201 10F+2 -0.02596 -0.02776 0.00288 0.04125 -0.03090
|
|
202 10F-2 0.00430 0.01780 -0.02183 0.03946 0.01403
|
|
203 10F+3 -0.01292 -0.01408 0.00811 -0.00533 -0.00937
|
|
204 10F-3 -0.00842 0.00080 -0.00763 0.03053 -0.00527
|
|
205 6 H 1S 0.01654 -0.04232 0.02798 -0.00306 -0.00176
|
|
206 2S 0.09136 0.49280 -0.60026 -0.00952 0.26988
|
|
207 3S -2.72434 7.26021 -3.09895 0.74725 -1.40451
|
|
208 4S -0.20158 0.61661 -0.26927 0.05119 0.05172
|
|
209 5PX -0.00633 0.03141 -0.00058 0.02308 -0.00853
|
|
210 5PY -0.01570 -0.00883 -0.00833 -0.00265 0.02022
|
|
211 5PZ 0.02275 -0.04125 0.02017 0.00542 0.01892
|
|
212 6PX 0.07688 -0.39128 0.14472 -0.20377 0.03594
|
|
213 6PY 0.15549 -0.07003 0.18960 0.00457 -0.19960
|
|
214 6PZ -0.20819 0.63415 -0.40373 -0.03685 -0.07219
|
|
215 7PX 0.05421 -1.07846 0.21436 -1.30068 -0.13870
|
|
216 7PY 0.87348 -1.39052 -0.05440 -0.17403 0.71730
|
|
217 7PZ -0.53424 1.51939 -0.97900 -0.35884 -0.30642
|
|
218 8D 0 0.00199 0.01712 -0.01272 0.00340 0.00222
|
|
219 8D+1 0.01390 -0.01310 0.01143 0.00216 -0.00414
|
|
220 8D-1 -0.00069 -0.02265 0.01294 0.00254 -0.00073
|
|
221 8D+2 0.01606 0.00675 -0.01003 -0.00665 0.00212
|
|
222 8D-2 -0.00122 0.00566 -0.00881 0.00618 -0.00369
|
|
223 9D 0 -0.06076 -0.04468 -0.08663 -0.44523 -0.03914
|
|
224 9D+1 -0.09146 -0.08297 0.00770 -0.35949 -0.04144
|
|
225 9D-1 0.16300 -0.17083 -0.02050 0.03820 0.15824
|
|
226 9D+2 -0.02133 -0.10784 0.07303 0.26909 0.06183
|
|
227 9D-2 -0.04127 0.15432 0.07157 0.20466 0.00237
|
|
228 10F 0 0.00461 -0.02768 -0.01556 -0.06638 0.00558
|
|
229 10F+1 -0.00158 0.03068 -0.00439 -0.00730 -0.02114
|
|
230 10F-1 0.01040 -0.00962 -0.00921 0.03484 0.03229
|
|
231 10F+2 0.02596 -0.02776 -0.00288 0.04125 0.03090
|
|
232 10F-2 -0.00430 0.01780 0.02183 0.03946 -0.01403
|
|
233 10F+3 -0.01292 0.01408 0.00811 0.00533 -0.00937
|
|
234 10F-3 -0.00842 -0.00080 -0.00763 -0.03053 -0.00527
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.08963 2.11938 2.18340 2.19309 2.24539
|
|
1 1 C 1S 0.00000 0.00063 0.00000 -0.01281 0.06511
|
|
2 2S 0.00000 -0.00691 0.00000 0.03194 -0.11419
|
|
3 3S 0.00000 -0.05187 0.00000 0.12297 -0.61603
|
|
4 4S 0.00000 -0.07272 0.00000 -0.03943 5.69726
|
|
5 5S 0.00000 -0.72789 0.00000 0.72665 1.57991
|
|
6 6PX 0.00000 -0.01163 0.00000 -0.09582 0.02265
|
|
7 6PY 0.00000 -0.00090 0.00000 -0.02392 -0.06508
|
|
8 6PZ 0.00185 0.00000 -0.10820 0.00000 0.00000
|
|
9 7PX 0.00000 -0.53436 0.00000 -0.24565 -0.04006
|
|
10 7PY 0.00000 -0.10977 0.00000 -0.11999 -0.12739
|
|
11 7PZ -0.54090 0.00000 -0.21785 0.00000 0.00000
|
|
12 8PX 0.00000 1.29437 0.00000 5.90695 -0.60944
|
|
13 8PY 0.00000 0.25570 0.00000 0.65695 4.54083
|
|
14 8PZ 1.23446 0.00000 5.54808 0.00000 0.00000
|
|
15 9PX 0.00000 1.44148 0.00000 2.25682 -0.24640
|
|
16 9PY 0.00000 0.32514 0.00000 -0.00310 0.93120
|
|
17 9PZ 1.45524 0.00000 2.28226 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.03991 0.00000 0.01949 0.00741
|
|
19 10D+1 -0.05493 0.00000 0.03262 0.00000 0.00000
|
|
20 10D-1 -0.05551 0.00000 0.00606 0.00000 0.00000
|
|
21 10D+2 0.00000 0.02815 0.00000 -0.00874 0.03185
|
|
22 10D-2 0.00000 -0.04664 0.00000 0.00549 -0.00153
|
|
23 11D 0 0.00000 -0.44387 0.00000 0.10321 0.11815
|
|
24 11D+1 -0.38289 0.00000 -0.04542 0.00000 0.00000
|
|
25 11D-1 0.27034 0.00000 0.70134 0.00000 0.00000
|
|
26 11D+2 0.00000 0.12579 0.00000 -0.14627 0.23758
|
|
27 11D-2 0.00000 0.44427 0.00000 0.54849 -0.02203
|
|
28 12D 0 0.00000 3.19716 0.00000 1.33579 -0.07314
|
|
29 12D+1 3.72107 0.00000 1.36207 0.00000 0.00000
|
|
30 12D-1 -0.81333 0.00000 -1.40943 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.47000 0.00000 -0.68471 -0.55695
|
|
32 12D-2 0.00000 -1.47735 0.00000 -1.11468 -0.42170
|
|
33 13F 0 -0.00607 0.00000 0.01764 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00176 0.00000 -0.00779 0.11590
|
|
35 13F-1 0.00000 -0.03378 0.00000 0.03618 0.02903
|
|
36 13F+2 -0.00339 0.00000 0.00696 0.00000 0.00000
|
|
37 13F-2 -0.05677 0.00000 0.06577 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00857 0.00000 0.02847 -0.03803
|
|
39 13F-3 0.00000 0.02676 0.00000 -0.04224 0.04437
|
|
40 14F 0 0.31248 0.00000 0.46228 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00249 0.00000 0.31811 -1.29780
|
|
42 14F-1 0.00000 0.66446 0.00000 -0.75528 0.03746
|
|
43 14F+2 -0.15057 0.00000 0.58085 0.00000 0.00000
|
|
44 14F-2 1.05321 0.00000 -1.09991 0.00000 0.00000
|
|
45 14F+3 0.00000 0.20379 0.00000 0.60576 0.30181
|
|
46 14F-3 0.00000 -0.47881 0.00000 0.94303 -0.16104
|
|
47 15G 0 0.00000 0.01588 0.00000 -0.02136 -0.05100
|
|
48 15G+1 -0.00165 0.00000 0.11580 0.00000 0.00000
|
|
49 15G-1 0.05969 0.00000 0.01135 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00078 0.00000 0.11542 -0.06122
|
|
51 15G-2 0.00000 0.02366 0.00000 0.02732 -0.02050
|
|
52 15G+3 0.00826 0.00000 0.06530 0.00000 0.00000
|
|
53 15G-3 0.01874 0.00000 0.00883 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.02622 0.00000 -0.08723 -0.06638
|
|
55 15G-4 0.00000 0.04257 0.00000 -0.02487 -0.00169
|
|
56 2 S 1S 0.00000 -0.00697 0.00000 -0.00253 0.01465
|
|
57 2S 0.00000 0.00084 0.00000 0.00325 -0.00899
|
|
58 3S 0.00000 -0.06106 0.00000 -0.02091 0.13379
|
|
59 4S 0.00000 0.00512 0.00000 -0.15920 0.75657
|
|
60 5S 0.00000 -0.32571 0.00000 0.45828 -1.97998
|
|
61 6S 0.00000 -0.84428 0.00000 0.47101 -0.08556
|
|
62 7PX 0.00000 -0.08064 0.00000 -0.01807 -0.07739
|
|
63 7PY 0.00000 -0.01125 0.00000 0.01196 0.08502
|
|
64 7PZ -0.07747 0.00000 -0.05667 0.00000 0.00000
|
|
65 8PX 0.00000 -0.02753 0.00000 -0.02677 -0.04813
|
|
66 8PY 0.00000 -0.01183 0.00000 0.00733 0.09252
|
|
67 8PZ -0.05124 0.00000 -0.03150 0.00000 0.00000
|
|
68 9PX 0.00000 0.55277 0.00000 0.18445 0.62808
|
|
69 9PY 0.00000 0.05326 0.00000 -0.07148 -0.78503
|
|
70 9PZ 0.49844 0.00000 0.37002 0.00000 0.00000
|
|
71 10PX 0.00000 -2.41144 0.00000 -0.10758 -3.09022
|
|
72 10PY 0.00000 0.34771 0.00000 0.12230 2.15624
|
|
73 10PZ -0.94052 0.00000 -0.97009 0.00000 0.00000
|
|
74 11PX 0.00000 -0.71847 0.00000 0.12722 -0.41925
|
|
75 11PY 0.00000 -0.05081 0.00000 -0.07028 0.48488
|
|
76 11PZ -0.40793 0.00000 -0.38021 0.00000 0.00000
|
|
77 12D 0 0.00000 -0.01392 0.00000 -0.10747 0.23353
|
|
78 12D+1 -0.47418 0.00000 -0.12607 0.00000 0.00000
|
|
79 12D-1 -1.00990 0.00000 -0.74232 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.33858 0.00000 0.44869 -1.81132
|
|
81 12D-2 0.00000 -1.19551 0.00000 -0.09227 0.11650
|
|
82 13D 0 0.00000 0.14477 0.00000 -0.06898 0.05571
|
|
83 13D+1 0.08427 0.00000 -0.05820 0.00000 0.00000
|
|
84 13D-1 0.19866 0.00000 0.04203 0.00000 0.00000
|
|
85 13D+2 0.00000 -0.31172 0.00000 0.06324 -0.42855
|
|
86 13D-2 0.00000 0.25631 0.00000 -0.11665 0.00535
|
|
87 14D 0 0.00000 -0.01063 0.00000 -0.04257 -0.00139
|
|
88 14D+1 0.03024 0.00000 -0.04986 0.00000 0.00000
|
|
89 14D-1 0.00146 0.00000 0.04601 0.00000 0.00000
|
|
90 14D+2 0.00000 0.02251 0.00000 0.01745 -0.06983
|
|
91 14D-2 0.00000 0.02657 0.00000 -0.01521 -0.01593
|
|
92 15F 0 0.34121 0.00000 0.08459 0.00000 0.00000
|
|
93 15F+1 0.00000 0.19994 0.00000 0.00192 0.63173
|
|
94 15F-1 0.00000 -0.13863 0.00000 -0.24006 -0.35683
|
|
95 15F+2 0.30158 0.00000 0.06077 0.00000 0.00000
|
|
96 15F-2 -0.34486 0.00000 -0.30520 0.00000 0.00000
|
|
97 15F+3 0.00000 0.19591 0.00000 0.19562 -0.32294
|
|
98 15F-3 0.00000 0.07577 0.00000 0.34977 -0.30979
|
|
99 16F 0 -0.00962 0.00000 0.02889 0.00000 0.00000
|
|
100 16F+1 0.00000 0.02848 0.00000 -0.02119 -0.00458
|
|
101 16F-1 0.00000 -0.01955 0.00000 0.03238 0.02601
|
|
102 16F+2 -0.01556 0.00000 0.00831 0.00000 0.00000
|
|
103 16F-2 -0.01625 0.00000 0.06099 0.00000 0.00000
|
|
104 16F+3 0.00000 -0.04102 0.00000 0.05966 -0.02268
|
|
105 16F-3 0.00000 0.00424 0.00000 -0.00158 0.05741
|
|
106 17G 0 0.00000 0.00536 0.00000 -0.00328 0.03751
|
|
107 17G+1 0.02086 0.00000 -0.02433 0.00000 0.00000
|
|
108 17G-1 -0.00208 0.00000 0.04541 0.00000 0.00000
|
|
109 17G+2 0.00000 0.03450 0.00000 -0.02561 -0.00622
|
|
110 17G-2 0.00000 0.00581 0.00000 0.03390 -0.05173
|
|
111 17G+3 0.02905 0.00000 -0.04364 0.00000 0.00000
|
|
112 17G-3 0.01293 0.00000 0.05061 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.03262 0.00000 0.01542 -0.00285
|
|
114 17G-4 0.00000 0.04476 0.00000 0.07326 0.00991
|
|
115 3 H 1S 0.00000 -0.00044 0.00000 -0.00791 -0.00313
|
|
116 2S 0.00000 -0.10458 0.00000 0.11557 0.28716
|
|
117 3S 0.00000 2.01473 0.00000 -0.96192 3.42897
|
|
118 4S 0.00000 0.28653 0.00000 -0.44454 0.57388
|
|
119 5PX 0.00000 0.01617 0.00000 0.00167 0.00498
|
|
120 5PY 0.00000 0.00686 0.00000 -0.03784 -0.01413
|
|
121 5PZ -0.00222 0.00000 0.01669 0.00000 0.00000
|
|
122 6PX 0.00000 -0.07762 0.00000 -0.08521 0.01036
|
|
123 6PY 0.00000 -0.04859 0.00000 0.30932 0.08257
|
|
124 6PZ 0.00767 0.00000 -0.13545 0.00000 0.00000
|
|
125 7PX 0.00000 -0.90919 0.00000 0.46260 -1.66113
|
|
126 7PY 0.00000 0.49532 0.00000 -0.80201 0.23034
|
|
127 7PZ 0.10029 0.00000 0.15682 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.00018 0.00000 0.02087 0.04499
|
|
129 8D+1 0.00217 0.00000 0.00379 0.00000 0.00000
|
|
130 8D-1 -0.03018 0.00000 -0.00106 0.00000 0.00000
|
|
131 8D+2 0.00000 -0.01454 0.00000 0.02719 0.01060
|
|
132 8D-2 0.00000 0.00940 0.00000 -0.01494 0.00761
|
|
133 9D 0 0.00000 -0.05046 0.00000 -0.16524 -0.40383
|
|
134 9D+1 -0.03290 0.00000 -0.01548 0.00000 0.00000
|
|
135 9D-1 0.22239 0.00000 0.00244 0.00000 0.00000
|
|
136 9D+2 0.00000 0.22013 0.00000 -0.23216 -0.00481
|
|
137 9D-2 0.00000 -0.08943 0.00000 0.12698 -0.08202
|
|
138 10F 0 -0.00442 0.00000 -0.00934 0.00000 0.00000
|
|
139 10F+1 0.00000 0.01026 0.00000 -0.01082 0.00396
|
|
140 10F-1 0.00000 -0.00280 0.00000 0.01011 -0.00325
|
|
141 10F+2 -0.00059 0.00000 -0.00563 0.00000 0.00000
|
|
142 10F-2 0.00140 0.00000 -0.00613 0.00000 0.00000
|
|
143 10F+3 0.00000 -0.00710 0.00000 -0.00392 -0.00303
|
|
144 10F-3 0.00000 0.00330 0.00000 -0.01541 -0.00388
|
|
145 4 H 1S 0.00000 -0.03086 0.00000 0.00150 -0.01084
|
|
146 2S 0.00000 0.74004 0.00000 -0.36054 1.10264
|
|
147 3S 0.00000 1.87462 0.00000 5.81378 -3.89998
|
|
148 4S 0.00000 0.25456 0.00000 1.30129 -0.48656
|
|
149 5PX 0.00000 -0.01221 0.00000 -0.01428 0.04161
|
|
150 5PY 0.00000 0.02945 0.00000 0.02832 -0.00935
|
|
151 5PZ -0.05827 0.00000 -0.01205 0.00000 0.00000
|
|
152 6PX 0.00000 0.41627 0.00000 0.02939 0.08020
|
|
153 6PY 0.00000 -0.28063 0.00000 -0.17691 0.02164
|
|
154 6PZ 0.40156 0.00000 0.11288 0.00000 0.00000
|
|
155 7PX 0.00000 -0.74695 0.00000 2.14508 -2.25617
|
|
156 7PY 0.00000 -0.50231 0.00000 -2.36203 -0.39856
|
|
157 7PZ 1.52227 0.00000 -0.56369 0.00000 0.00000
|
|
158 8D 0 0.00000 -0.01237 0.00000 -0.00221 -0.01495
|
|
159 8D+1 -0.02977 0.00000 -0.00865 0.00000 0.00000
|
|
160 8D-1 0.02511 0.00000 -0.00906 0.00000 0.00000
|
|
161 8D+2 0.00000 0.02979 0.00000 0.00387 0.02929
|
|
162 8D-2 0.00000 0.00934 0.00000 0.02913 0.01072
|
|
163 9D 0 0.00000 0.08976 0.00000 -0.14325 0.18369
|
|
164 9D+1 0.48971 0.00000 -0.20463 0.00000 0.00000
|
|
165 9D-1 -0.21174 0.00000 0.11484 0.00000 0.00000
|
|
166 9D+2 0.00000 -0.16927 0.00000 -0.04769 -0.47313
|
|
167 9D-2 0.00000 -0.04026 0.00000 -0.78580 -0.12984
|
|
168 10F 0 -0.01398 0.00000 0.03014 0.00000 0.00000
|
|
169 10F+1 0.00000 0.02146 0.00000 -0.01766 0.00962
|
|
170 10F-1 0.00000 -0.01322 0.00000 0.03194 -0.00006
|
|
171 10F+2 0.03025 0.00000 -0.04903 0.00000 0.00000
|
|
172 10F-2 0.01498 0.00000 0.00897 0.00000 0.00000
|
|
173 10F+3 0.00000 -0.01039 0.00000 -0.03053 -0.06061
|
|
174 10F-3 0.00000 0.03384 0.00000 -0.06660 0.01714
|
|
175 5 H 1S 0.03154 0.01576 -0.00163 0.00264 -0.00608
|
|
176 2S -0.79555 -0.50246 0.37119 0.12678 0.83396
|
|
177 3S -1.50631 -0.62904 -4.67671 -3.22307 -3.04094
|
|
178 4S -0.26857 -0.07445 -1.08993 -0.67979 -0.27664
|
|
179 5PX 0.02701 -0.04973 0.01045 -0.00354 -0.02282
|
|
180 5PY -0.01484 -0.01871 -0.03844 -0.01406 -0.00068
|
|
181 5PZ -0.02650 0.02368 -0.00716 0.00471 -0.03665
|
|
182 6PX -0.01677 0.44052 -0.12592 0.04374 0.03423
|
|
183 6PY 0.21031 0.19534 0.25576 0.11011 -0.05999
|
|
184 6PZ 0.48559 -0.00465 -0.00781 -0.03584 0.02673
|
|
185 7PX -0.87218 0.66738 1.02796 -0.01665 1.10277
|
|
186 7PY 0.28599 0.16900 2.04202 1.18447 -0.25166
|
|
187 7PZ -0.40312 -0.95616 1.26095 1.18192 1.41242
|
|
188 8D 0 -0.01405 -0.02765 0.00036 -0.00754 0.01196
|
|
189 8D+1 -0.02705 -0.00123 -0.00375 0.00126 0.02294
|
|
190 8D-1 0.00001 -0.00767 0.01503 0.01902 -0.00731
|
|
191 8D+2 -0.01750 -0.00004 -0.00373 0.00403 0.00064
|
|
192 8D-2 -0.00919 0.02015 0.02468 -0.01160 -0.01386
|
|
193 9D 0 0.03348 0.28603 0.13587 -0.11983 -0.25848
|
|
194 9D+1 0.18807 -0.07480 -0.10778 0.09545 -0.37054
|
|
195 9D-1 0.04270 0.08002 -0.47115 -0.37928 0.13110
|
|
196 9D+2 0.10440 -0.07854 0.10425 0.14598 -0.16670
|
|
197 9D-2 0.06934 -0.15885 -0.42422 0.05646 0.13289
|
|
198 10F 0 0.00164 -0.00767 -0.04232 0.03161 0.02277
|
|
199 10F+1 -0.02115 -0.00846 0.00710 -0.00831 0.02495
|
|
200 10F-1 -0.03718 -0.00660 0.02522 0.02762 0.01194
|
|
201 10F+2 0.00671 0.00636 -0.00666 -0.03520 0.03759
|
|
202 10F-2 -0.01962 -0.02472 0.04332 0.00613 0.00750
|
|
203 10F+3 -0.00284 0.01343 -0.00759 -0.01797 0.02303
|
|
204 10F-3 0.00417 -0.00788 0.00459 -0.01124 0.01161
|
|
205 6 H 1S -0.03154 0.01576 0.00163 0.00264 -0.00608
|
|
206 2S 0.79555 -0.50246 -0.37119 0.12678 0.83396
|
|
207 3S 1.50631 -0.62904 4.67671 -3.22307 -3.04094
|
|
208 4S 0.26857 -0.07445 1.08993 -0.67979 -0.27664
|
|
209 5PX -0.02701 -0.04973 -0.01045 -0.00354 -0.02282
|
|
210 5PY 0.01484 -0.01871 0.03844 -0.01406 -0.00068
|
|
211 5PZ -0.02650 -0.02368 -0.00716 -0.00471 0.03665
|
|
212 6PX 0.01677 0.44052 0.12592 0.04374 0.03423
|
|
213 6PY -0.21031 0.19534 -0.25576 0.11011 -0.05999
|
|
214 6PZ 0.48559 0.00465 -0.00781 0.03584 -0.02673
|
|
215 7PX 0.87218 0.66738 -1.02796 -0.01665 1.10277
|
|
216 7PY -0.28599 0.16900 -2.04202 1.18447 -0.25166
|
|
217 7PZ -0.40312 0.95616 1.26095 -1.18192 -1.41242
|
|
218 8D 0 0.01405 -0.02765 -0.00036 -0.00754 0.01196
|
|
219 8D+1 -0.02705 0.00123 -0.00375 -0.00126 -0.02294
|
|
220 8D-1 0.00001 0.00767 0.01503 -0.01902 0.00731
|
|
221 8D+2 0.01750 -0.00004 0.00373 0.00403 0.00064
|
|
222 8D-2 0.00919 0.02015 -0.02468 -0.01160 -0.01386
|
|
223 9D 0 -0.03348 0.28603 -0.13587 -0.11983 -0.25848
|
|
224 9D+1 0.18807 0.07480 -0.10778 -0.09545 0.37054
|
|
225 9D-1 0.04270 -0.08002 -0.47115 0.37928 -0.13110
|
|
226 9D+2 -0.10440 -0.07854 -0.10425 0.14598 -0.16670
|
|
227 9D-2 -0.06934 -0.15885 0.42422 0.05646 0.13289
|
|
228 10F 0 0.00164 0.00767 -0.04232 -0.03161 -0.02277
|
|
229 10F+1 0.02115 -0.00846 -0.00710 -0.00831 0.02495
|
|
230 10F-1 0.03718 -0.00660 -0.02522 0.02762 0.01194
|
|
231 10F+2 0.00671 -0.00636 -0.00666 0.03520 -0.03759
|
|
232 10F-2 -0.01962 0.02472 0.04332 -0.00613 -0.00750
|
|
233 10F+3 0.00284 0.01343 0.00759 -0.01797 0.02303
|
|
234 10F-3 -0.00417 -0.00788 -0.00459 -0.01124 0.01161
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.25218 2.31124 2.33081 2.36025 2.42613
|
|
1 1 C 1S 0.00000 0.02758 0.00000 -0.05099 0.00000
|
|
2 2S 0.00000 -0.06970 0.00000 0.14899 0.00000
|
|
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5 5S 0.00000 1.15573 0.00000 -3.94642 0.00000
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12 8PX 0.00000 3.45145 0.00000 -0.01742 0.00000
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14 8PZ 3.06833 0.00000 1.47665 0.00000 2.53277
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17 9PZ 0.86336 0.00000 0.17423 0.00000 0.28329
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20 10D-1 -0.03162 0.00000 -0.01815 0.00000 -0.00167
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21 10D+2 0.00000 -0.00343 0.00000 -0.00645 0.00000
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22 10D-2 0.00000 -0.00641 0.00000 0.00241 0.00000
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23 11D 0 0.00000 0.26375 0.00000 -0.06706 0.00000
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24 11D+1 0.18593 0.00000 0.17161 0.00000 0.41565
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25 11D-1 0.43473 0.00000 0.17624 0.00000 0.12410
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26 11D+2 0.00000 -0.21677 0.00000 0.07918 0.00000
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27 11D-2 0.00000 0.42060 0.00000 -0.01705 0.00000
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28 12D 0 0.00000 -0.41035 0.00000 -0.46557 0.00000
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29 12D+1 0.17616 0.00000 -0.49938 0.00000 -0.51495
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30 12D-1 0.28067 0.00000 0.35211 0.00000 -0.03386
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31 12D+2 0.00000 0.21181 0.00000 -0.03044 0.00000
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32 12D-2 0.00000 -0.00035 0.00000 -0.40402 0.00000
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33 13F 0 0.00576 0.00000 0.03607 0.00000 0.03261
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34 13F+1 0.00000 0.04939 0.00000 -0.06852 0.00000
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35 13F-1 0.00000 0.06596 0.00000 -0.05331 0.00000
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36 13F+2 0.03518 0.00000 -0.00113 0.00000 0.03126
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37 13F-2 0.01992 0.00000 0.01694 0.00000 0.01795
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38 13F+3 0.00000 0.03993 0.00000 0.03836 0.00000
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39 13F-3 0.00000 0.00010 0.00000 -0.06396 0.00000
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40 14F 0 -0.57479 0.00000 -0.06364 0.00000 -0.28338
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41 14F+1 0.00000 -0.43367 0.00000 0.05843 0.00000
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42 14F-1 0.00000 -0.38314 0.00000 0.30882 0.00000
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43 14F+2 -0.35205 0.00000 -0.72425 0.00000 -0.31890
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44 14F-2 0.29754 0.00000 0.08721 0.00000 -0.04447
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45 14F+3 0.00000 -0.63433 0.00000 -0.35536 0.00000
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46 14F-3 0.00000 0.06450 0.00000 0.56327 0.00000
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47 15G 0 0.00000 0.00111 0.00000 -0.02163 0.00000
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48 15G+1 -0.03956 0.00000 -0.04137 0.00000 -0.01006
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49 15G-1 0.01641 0.00000 0.02836 0.00000 0.00610
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50 15G+2 0.00000 -0.03011 0.00000 -0.02502 0.00000
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51 15G-2 0.00000 0.00385 0.00000 0.03931 0.00000
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52 15G+3 -0.02754 0.00000 -0.03213 0.00000 0.01234
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53 15G-3 0.03778 0.00000 -0.01203 0.00000 0.01477
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54 15G+4 0.00000 -0.01020 0.00000 -0.01491 0.00000
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55 15G-4 0.00000 0.00397 0.00000 -0.01906 0.00000
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56 2 S 1S 0.00000 -0.00548 0.00000 0.09105 0.00000
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57 2S 0.00000 -0.00172 0.00000 -0.02237 0.00000
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58 3S 0.00000 -0.05645 0.00000 0.87595 0.00000
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59 4S 0.00000 -0.29778 0.00000 4.47800 0.00000
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60 5S 0.00000 0.49668 0.00000 -8.22933 0.00000
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61 6S 0.00000 0.00134 0.00000 -0.57224 0.00000
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62 7PX 0.00000 -0.01099 0.00000 -0.10764 0.00000
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63 7PY 0.00000 -0.02225 0.00000 0.13744 0.00000
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64 7PZ -0.02607 0.00000 -0.00895 0.00000 -0.03643
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65 8PX 0.00000 -0.01190 0.00000 -0.01132 0.00000
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66 8PY 0.00000 -0.02122 0.00000 0.15923 0.00000
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67 8PZ -0.02806 0.00000 -0.00634 0.00000 -0.03443
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68 9PX 0.00000 0.11445 0.00000 0.97147 0.00000
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69 9PY 0.00000 0.13895 0.00000 -1.15553 0.00000
|
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70 9PZ 0.23292 0.00000 0.08724 0.00000 0.28350
|
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71 10PX 0.00000 -0.29414 0.00000 -7.34218 0.00000
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72 10PY 0.00000 -0.12440 0.00000 2.93909 0.00000
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73 10PZ -0.49707 0.00000 -0.24258 0.00000 -0.46293
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74 11PX 0.00000 -0.15768 0.00000 -1.00706 0.00000
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75 11PY 0.00000 -0.10725 0.00000 1.08161 0.00000
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76 11PZ -0.16126 0.00000 -0.15348 0.00000 0.00745
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77 12D 0 0.00000 -0.02210 0.00000 0.86832 0.00000
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78 12D+1 0.11380 0.00000 0.01054 0.00000 0.19765
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79 12D-1 -0.42480 0.00000 -0.26404 0.00000 -0.68849
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80 12D+2 0.00000 0.11649 0.00000 -3.56484 0.00000
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81 12D-2 0.00000 -0.68834 0.00000 0.29729 0.00000
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82 13D 0 0.00000 -0.07170 0.00000 0.52958 0.00000
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83 13D+1 0.00127 0.00000 0.02997 0.00000 0.04423
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84 13D-1 -0.04260 0.00000 -0.05227 0.00000 0.00271
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85 13D+2 0.00000 -0.06112 0.00000 -0.57337 0.00000
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86 13D-2 0.00000 -0.11269 0.00000 0.21609 0.00000
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87 14D 0 0.00000 -0.02944 0.00000 -0.02119 0.00000
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88 14D+1 -0.01862 0.00000 0.06327 0.00000 -0.07706
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89 14D-1 -0.00443 0.00000 -0.03497 0.00000 -0.04518
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90 14D+2 0.00000 0.02625 0.00000 -0.06150 0.00000
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91 14D-2 0.00000 0.00826 0.00000 0.03086 0.00000
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92 15F 0 0.26468 0.00000 0.21491 0.00000 0.34284
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93 15F+1 0.00000 -0.01759 0.00000 0.65710 0.00000
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94 15F-1 0.00000 0.01655 0.00000 -0.34779 0.00000
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95 15F+2 0.47040 0.00000 0.36305 0.00000 0.28352
|
|
96 15F-2 0.39347 0.00000 0.19467 0.00000 -0.18860
|
|
97 15F+3 0.00000 0.45121 0.00000 -0.57945 0.00000
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98 15F-3 0.00000 0.11130 0.00000 -0.00393 0.00000
|
|
99 16F 0 -0.05048 0.00000 0.03527 0.00000 -0.05378
|
|
100 16F+1 0.00000 0.00594 0.00000 0.06468 0.00000
|
|
101 16F-1 0.00000 0.00589 0.00000 0.05034 0.00000
|
|
102 16F+2 -0.02391 0.00000 -0.10582 0.00000 0.04808
|
|
103 16F-2 -0.03454 0.00000 0.00974 0.00000 -0.02451
|
|
104 16F+3 0.00000 -0.07407 0.00000 -0.14900 0.00000
|
|
105 16F-3 0.00000 -0.05489 0.00000 0.05709 0.00000
|
|
106 17G 0 0.00000 -0.06050 0.00000 -0.01532 0.00000
|
|
107 17G+1 -0.00290 0.00000 0.04487 0.00000 -0.08721
|
|
108 17G-1 0.05906 0.00000 -0.03367 0.00000 -0.06530
|
|
109 17G+2 0.00000 0.00082 0.00000 0.04500 0.00000
|
|
110 17G-2 0.00000 -0.00364 0.00000 0.06515 0.00000
|
|
111 17G+3 -0.00857 0.00000 -0.02447 0.00000 0.07927
|
|
112 17G-3 -0.06802 0.00000 0.01653 0.00000 0.04437
|
|
113 17G+4 0.00000 0.05497 0.00000 -0.02699 0.00000
|
|
114 17G-4 0.00000 -0.01157 0.00000 0.00911 0.00000
|
|
115 3 H 1S 0.00000 0.00718 0.00000 -0.01192 0.00000
|
|
116 2S 0.00000 -0.02500 0.00000 -0.15230 0.00000
|
|
117 3S 0.00000 -0.34927 0.00000 9.40464 0.00000
|
|
118 4S 0.00000 0.01086 0.00000 1.10041 0.00000
|
|
119 5PX 0.00000 0.00404 0.00000 0.03625 0.00000
|
|
120 5PY 0.00000 0.05597 0.00000 0.03404 0.00000
|
|
121 5PZ -0.02233 0.00000 0.07401 0.00000 -0.08297
|
|
122 6PX 0.00000 -0.00178 0.00000 -0.09823 0.00000
|
|
123 6PY 0.00000 -0.43611 0.00000 -0.27511 0.00000
|
|
124 6PZ 0.17383 0.00000 -0.54712 0.00000 0.66649
|
|
125 7PX 0.00000 0.13439 0.00000 -4.56278 0.00000
|
|
126 7PY 0.00000 0.30784 0.00000 0.79633 0.00000
|
|
127 7PZ -0.16757 0.00000 0.36460 0.00000 -0.56844
|
|
128 8D 0 0.00000 -0.04163 0.00000 0.01682 0.00000
|
|
129 8D+1 0.00702 0.00000 0.00560 0.00000 -0.02802
|
|
130 8D-1 0.09314 0.00000 0.03022 0.00000 -0.06908
|
|
131 8D+2 0.00000 -0.02630 0.00000 -0.03205 0.00000
|
|
132 8D-2 0.00000 0.02489 0.00000 -0.00620 0.00000
|
|
133 9D 0 0.00000 0.34529 0.00000 -0.32540 0.00000
|
|
134 9D+1 -0.05510 0.00000 -0.02892 0.00000 0.24103
|
|
135 9D-1 -0.73741 0.00000 -0.25969 0.00000 0.58135
|
|
136 9D+2 0.00000 0.22656 0.00000 0.55593 0.00000
|
|
137 9D-2 0.00000 -0.15946 0.00000 -0.01119 0.00000
|
|
138 10F 0 0.00517 0.00000 -0.00608 0.00000 0.01520
|
|
139 10F+1 0.00000 0.00774 0.00000 0.03712 0.00000
|
|
140 10F-1 0.00000 -0.00886 0.00000 -0.00207 0.00000
|
|
141 10F+2 -0.00294 0.00000 0.01307 0.00000 -0.00969
|
|
142 10F-2 -0.00196 0.00000 0.00000 0.00000 0.01211
|
|
143 10F+3 0.00000 0.00576 0.00000 -0.03934 0.00000
|
|
144 10F-3 0.00000 -0.00369 0.00000 0.02123 0.00000
|
|
145 4 H 1S 0.00000 0.00756 0.00000 0.00102 0.00000
|
|
146 2S 0.00000 0.02607 0.00000 -0.64328 0.00000
|
|
147 3S 0.00000 1.49738 0.00000 1.91433 0.00000
|
|
148 4S 0.00000 0.37714 0.00000 -0.06988 0.00000
|
|
149 5PX 0.00000 0.01294 0.00000 -0.03449 0.00000
|
|
150 5PY 0.00000 0.01499 0.00000 0.03960 0.00000
|
|
151 5PZ -0.03678 0.00000 0.03573 0.00000 0.02757
|
|
152 6PX 0.00000 -0.19297 0.00000 0.07421 0.00000
|
|
153 6PY 0.00000 -0.08805 0.00000 -0.20959 0.00000
|
|
154 6PZ 0.30383 0.00000 -0.27436 0.00000 -0.21348
|
|
155 7PX 0.00000 1.26500 0.00000 0.71542 0.00000
|
|
156 7PY 0.00000 -0.14993 0.00000 -0.38653 0.00000
|
|
157 7PZ -0.60559 0.00000 0.16183 0.00000 -0.28021
|
|
158 8D 0 0.00000 -0.03144 0.00000 0.01357 0.00000
|
|
159 8D+1 0.01558 0.00000 -0.00418 0.00000 0.00267
|
|
160 8D-1 -0.01642 0.00000 0.07171 0.00000 0.00054
|
|
161 8D+2 0.00000 -0.03689 0.00000 0.00977 0.00000
|
|
162 8D-2 0.00000 0.03181 0.00000 0.01200 0.00000
|
|
163 9D 0 0.00000 0.17540 0.00000 -0.17662 0.00000
|
|
164 9D+1 -0.12613 0.00000 0.13610 0.00000 -0.03661
|
|
165 9D-1 0.11762 0.00000 -0.63100 0.00000 -0.01522
|
|
166 9D+2 0.00000 0.41772 0.00000 -0.04507 0.00000
|
|
167 9D-2 0.00000 -0.27210 0.00000 -0.22183 0.00000
|
|
168 10F 0 0.01087 0.00000 -0.02081 0.00000 -0.01057
|
|
169 10F+1 0.00000 -0.02422 0.00000 -0.01859 0.00000
|
|
170 10F-1 0.00000 0.00482 0.00000 0.01419 0.00000
|
|
171 10F+2 -0.01022 0.00000 0.01444 0.00000 -0.00448
|
|
172 10F-2 -0.00197 0.00000 -0.01235 0.00000 -0.00680
|
|
173 10F+3 0.00000 0.02041 0.00000 0.00093 0.00000
|
|
174 10F-3 0.00000 0.00168 0.00000 -0.01405 0.00000
|
|
175 5 H 1S 0.01084 -0.00119 0.00307 -0.00805 0.00124
|
|
176 2S -0.08156 0.37880 -0.00787 -0.51063 -0.12475
|
|
177 3S -2.55440 -2.97237 -0.99769 2.82274 -1.36655
|
|
178 4S -0.32668 -0.39593 -0.08628 0.12136 -0.26513
|
|
179 5PX -0.02838 -0.00225 0.01530 0.01896 0.00231
|
|
180 5PY -0.00771 -0.01951 -0.00486 0.03207 0.00762
|
|
181 5PZ -0.00921 -0.02196 -0.01955 0.03353 -0.00671
|
|
182 6PX 0.21903 -0.04501 -0.14084 -0.08436 -0.02847
|
|
183 6PY 0.09280 0.11111 0.04147 -0.17265 -0.08883
|
|
184 6PZ 0.10854 0.01404 0.14840 -0.15594 0.02388
|
|
185 7PX 0.40675 0.34274 0.87266 -0.42363 0.69529
|
|
186 7PY 0.02693 0.16218 -0.27672 -0.60205 0.24866
|
|
187 7PZ 1.08114 1.75456 0.35045 -0.66232 0.74554
|
|
188 8D 0 0.01249 0.02176 0.00124 0.01119 0.00255
|
|
189 8D+1 -0.01600 -0.00337 0.00624 -0.00423 -0.01878
|
|
190 8D-1 0.02719 0.00689 -0.02976 -0.00790 0.02555
|
|
191 8D+2 0.03052 0.01654 0.01284 0.01679 0.03223
|
|
192 8D-2 -0.01909 0.01414 0.05497 -0.00413 0.02447
|
|
193 9D 0 -0.33718 -0.37550 -0.08239 -0.08806 -0.13792
|
|
194 9D+1 -0.01886 -0.09638 -0.20629 0.12249 0.06013
|
|
195 9D-1 -0.20001 -0.09777 0.32139 0.22743 -0.26614
|
|
196 9D+2 -0.31190 -0.15668 -0.21065 -0.16711 -0.29998
|
|
197 9D-2 0.19280 -0.14194 -0.43596 0.13583 -0.21728
|
|
198 10F 0 0.02895 0.03282 -0.00337 0.01343 0.00253
|
|
199 10F+1 0.02555 0.02645 0.02141 -0.01096 0.01555
|
|
200 10F-1 0.00206 0.00181 -0.00763 -0.01716 0.00613
|
|
201 10F+2 0.01077 0.01422 0.03171 0.00716 0.00018
|
|
202 10F-2 -0.01129 0.01698 -0.00444 -0.02054 0.00477
|
|
203 10F+3 0.00987 -0.00815 0.00740 0.00580 0.00525
|
|
204 10F-3 -0.00229 0.00292 -0.00054 -0.00049 -0.00505
|
|
205 6 H 1S -0.01084 -0.00119 -0.00307 -0.00805 -0.00124
|
|
206 2S 0.08156 0.37880 0.00787 -0.51063 0.12475
|
|
207 3S 2.55440 -2.97237 0.99769 2.82274 1.36655
|
|
208 4S 0.32668 -0.39593 0.08628 0.12136 0.26513
|
|
209 5PX 0.02838 -0.00225 -0.01530 0.01896 -0.00231
|
|
210 5PY 0.00771 -0.01951 0.00486 0.03207 -0.00762
|
|
211 5PZ -0.00921 0.02196 -0.01955 -0.03353 -0.00671
|
|
212 6PX -0.21903 -0.04501 0.14084 -0.08436 0.02847
|
|
213 6PY -0.09280 0.11111 -0.04147 -0.17265 0.08883
|
|
214 6PZ 0.10854 -0.01404 0.14840 0.15594 0.02388
|
|
215 7PX -0.40675 0.34274 -0.87266 -0.42363 -0.69529
|
|
216 7PY -0.02693 0.16218 0.27672 -0.60205 -0.24866
|
|
217 7PZ 1.08114 -1.75456 0.35045 0.66232 0.74554
|
|
218 8D 0 -0.01249 0.02176 -0.00124 0.01119 -0.00255
|
|
219 8D+1 -0.01600 0.00337 0.00624 0.00423 -0.01878
|
|
220 8D-1 0.02719 -0.00689 -0.02976 0.00790 0.02555
|
|
221 8D+2 -0.03052 0.01654 -0.01284 0.01679 -0.03223
|
|
222 8D-2 0.01909 0.01414 -0.05497 -0.00413 -0.02447
|
|
223 9D 0 0.33718 -0.37550 0.08239 -0.08806 0.13792
|
|
224 9D+1 -0.01886 0.09638 -0.20629 -0.12249 0.06013
|
|
225 9D-1 -0.20001 0.09777 0.32139 -0.22743 -0.26614
|
|
226 9D+2 0.31190 -0.15668 0.21065 -0.16711 0.29998
|
|
227 9D-2 -0.19280 -0.14194 0.43596 0.13583 0.21728
|
|
228 10F 0 0.02895 -0.03282 -0.00337 -0.01343 0.00253
|
|
229 10F+1 -0.02555 0.02645 -0.02141 -0.01096 -0.01555
|
|
230 10F-1 -0.00206 0.00181 0.00763 -0.01716 -0.00613
|
|
231 10F+2 0.01077 -0.01422 0.03171 -0.00716 0.00018
|
|
232 10F-2 -0.01129 -0.01698 -0.00444 0.02054 0.00477
|
|
233 10F+3 -0.00987 -0.00815 -0.00740 0.00580 -0.00525
|
|
234 10F-3 0.00229 0.00292 0.00054 -0.00049 0.00505
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 2.45869 2.46533 2.47603 2.50018 2.50106
|
|
1 1 C 1S 0.00000 -0.00493 0.03341 0.00000 0.01176
|
|
2 2S 0.00000 0.01162 -0.06575 0.00000 -0.03408
|
|
3 3S 0.00000 0.21895 -0.67026 0.00000 -0.66070
|
|
4 4S 0.00000 -1.56029 4.96240 0.00000 4.39048
|
|
5 5S 0.00000 0.19143 2.82451 0.00000 0.26393
|
|
6 6PX 0.00000 -0.06438 0.00022 0.00000 -0.06642
|
|
7 6PY 0.00000 0.01605 -0.01475 0.00000 -0.05350
|
|
8 6PZ -0.10330 0.00000 0.00000 0.00179 0.00000
|
|
9 7PX 0.00000 -0.11731 0.33332 0.00000 -0.21653
|
|
10 7PY 0.00000 0.15152 -0.05482 0.00000 -0.38775
|
|
11 7PZ -0.26034 0.00000 0.00000 0.13697 0.00000
|
|
12 8PX 0.00000 2.94986 -1.43171 0.00000 4.48679
|
|
13 8PY 0.00000 -0.42432 2.94109 0.00000 0.97741
|
|
14 8PZ 5.44365 0.00000 0.00000 -0.38500 0.00000
|
|
15 9PX 0.00000 0.52182 0.07939 0.00000 0.81204
|
|
16 9PY 0.00000 -0.13783 0.42973 0.00000 0.16517
|
|
17 9PZ 0.86290 0.00000 0.00000 -0.19352 0.00000
|
|
18 10D 0 0.00000 0.02576 0.01989 0.00000 -0.02145
|
|
19 10D+1 0.01559 0.00000 0.00000 0.00307 0.00000
|
|
20 10D-1 -0.05252 0.00000 0.00000 -0.00126 0.00000
|
|
21 10D+2 0.00000 0.00364 -0.00924 0.00000 -0.01062
|
|
22 10D-2 0.00000 -0.03164 0.02715 0.00000 -0.03814
|
|
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25 11D-1 0.85758 0.00000 0.00000 0.12634 0.00000
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26 11D+2 0.00000 -0.24200 0.23341 0.00000 -0.00675
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28 12D 0 0.00000 1.39727 -0.25051 0.00000 2.02232
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29 12D+1 1.96080 0.00000 0.00000 0.62571 0.00000
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30 12D-1 -0.42077 0.00000 0.00000 -0.09556 0.00000
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31 12D+2 0.00000 -1.51083 1.06256 0.00000 0.72070
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32 12D-2 0.00000 -0.84131 1.45748 0.00000 0.03286
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35 13F-1 0.00000 0.00871 0.04777 0.00000 0.04803
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36 13F+2 0.01025 0.00000 0.00000 -0.01647 0.00000
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37 13F-2 0.03903 0.00000 0.00000 -0.00689 0.00000
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38 13F+3 0.00000 0.00222 -0.06158 0.00000 0.00660
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39 13F-3 0.00000 -0.03409 0.01087 0.00000 0.03004
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40 14F 0 -0.51938 0.00000 0.00000 0.35883 0.00000
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43 14F+2 -0.60523 0.00000 0.00000 0.00373 0.00000
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44 14F-2 0.37293 0.00000 0.00000 0.11617 0.00000
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45 14F+3 0.00000 -0.28034 0.70719 0.00000 -0.35122
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46 14F-3 0.00000 0.05763 0.28660 0.00000 -0.87051
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48 15G+1 -0.01019 0.00000 0.00000 0.00244 0.00000
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49 15G-1 0.00494 0.00000 0.00000 -0.00060 0.00000
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50 15G+2 0.00000 -0.02734 0.00508 0.00000 0.01664
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51 15G-2 0.00000 -0.00249 -0.00674 0.00000 -0.00705
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52 15G+3 -0.09483 0.00000 0.00000 -0.00016 0.00000
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53 15G-3 -0.01329 0.00000 0.00000 -0.01736 0.00000
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54 15G+4 0.00000 0.02716 -0.04223 0.00000 0.07434
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55 15G-4 0.00000 -0.00701 -0.05102 0.00000 0.04644
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56 2 S 1S 0.00000 -0.02117 0.02832 0.00000 0.03933
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57 2S 0.00000 0.00965 -0.01756 0.00000 -0.02930
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58 3S 0.00000 -0.19749 0.26030 0.00000 0.35593
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59 4S 0.00000 -0.82340 1.04857 0.00000 1.39282
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60 5S 0.00000 1.21651 -1.58783 0.00000 -1.73034
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61 6S 0.00000 -0.07768 0.40091 0.00000 -0.48964
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62 7PX 0.00000 0.00748 0.04613 0.00000 -0.03337
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63 7PY 0.00000 0.01158 0.02137 0.00000 -0.11915
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64 7PZ -0.02992 0.00000 0.00000 0.00925 0.00000
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65 8PX 0.00000 -0.03341 0.04700 0.00000 0.02068
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66 8PY 0.00000 0.00992 0.02512 0.00000 -0.08763
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67 8PZ -0.04774 0.00000 0.00000 -0.01556 0.00000
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68 9PX 0.00000 0.01888 -0.33259 0.00000 0.25141
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69 9PY 0.00000 -0.00067 -0.28446 0.00000 0.66993
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70 9PZ 0.34526 0.00000 0.00000 -0.04188 0.00000
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71 10PX 0.00000 0.55185 -0.18008 0.00000 -2.54998
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72 10PY 0.00000 -0.68186 1.41939 0.00000 0.46980
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73 10PZ -1.04140 0.00000 0.00000 0.21493 0.00000
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74 11PX 0.00000 0.12089 0.08814 0.00000 -0.31391
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75 11PY 0.00000 -0.30879 0.56025 0.00000 0.26063
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76 11PZ -0.16125 0.00000 0.00000 0.30371 0.00000
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77 12D 0 0.00000 -0.31227 -0.06028 0.00000 0.39342
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78 12D+1 -0.19815 0.00000 0.00000 0.21492 0.00000
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79 12D-1 -0.84086 0.00000 0.00000 0.36312 0.00000
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80 12D+2 0.00000 0.63794 -1.22184 0.00000 -0.39783
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81 12D-2 0.00000 -0.55271 1.90224 0.00000 -0.44774
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82 13D 0 0.00000 0.02470 -0.01760 0.00000 -0.08008
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83 13D+1 0.00938 0.00000 0.00000 0.01931 0.00000
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84 13D-1 -0.14134 0.00000 0.00000 -0.05559 0.00000
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85 13D+2 0.00000 0.24474 -0.24399 0.00000 -0.72564
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86 13D-2 0.00000 -0.20175 -0.11147 0.00000 0.08635
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87 14D 0 0.00000 -0.03386 -0.02154 0.00000 0.06647
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88 14D+1 -0.00042 0.00000 0.00000 -0.17853 0.00000
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89 14D-1 -0.13398 0.00000 0.00000 0.03112 0.00000
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90 14D+2 0.00000 -0.01140 -0.01660 0.00000 0.08006
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91 14D-2 0.00000 -0.05346 0.07967 0.00000 -0.16044
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92 15F 0 0.43725 0.00000 0.00000 -0.05517 0.00000
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93 15F+1 0.00000 -0.12829 -0.21712 0.00000 0.34848
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94 15F-1 0.00000 -0.06108 -0.30330 0.00000 0.08913
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95 15F+2 0.51105 0.00000 0.00000 -0.30208 0.00000
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96 15F-2 -0.21063 0.00000 0.00000 0.16448 0.00000
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97 15F+3 0.00000 0.39425 -1.45100 0.00000 0.30895
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98 15F-3 0.00000 0.10306 0.02646 0.00000 -0.06226
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99 16F 0 -0.05998 0.00000 0.00000 -0.07767 0.00000
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100 16F+1 0.00000 -0.04342 0.04222 0.00000 0.05762
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101 16F-1 0.00000 0.00121 0.02248 0.00000 -0.03935
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102 16F+2 -0.07219 0.00000 0.00000 0.10377 0.00000
|
|
103 16F-2 -0.01944 0.00000 0.00000 -0.03921 0.00000
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|
104 16F+3 0.00000 -0.05440 0.05689 0.00000 -0.07547
|
|
105 16F-3 0.00000 -0.04939 0.02788 0.00000 0.09354
|
|
106 17G 0 0.00000 -0.03210 -0.06784 0.00000 0.07497
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|
107 17G+1 -0.01038 0.00000 0.00000 -0.12399 0.00000
|
|
108 17G-1 0.00829 0.00000 0.00000 0.07119 0.00000
|
|
109 17G+2 0.00000 -0.02627 0.00977 0.00000 0.05114
|
|
110 17G-2 0.00000 0.05071 0.03280 0.00000 -0.07530
|
|
111 17G+3 -0.02957 0.00000 0.00000 0.11511 0.00000
|
|
112 17G-3 0.03664 0.00000 0.00000 -0.04996 0.00000
|
|
113 17G+4 0.00000 -0.01688 0.07372 0.00000 0.07434
|
|
114 17G-4 0.00000 0.01281 0.05338 0.00000 0.05977
|
|
115 3 H 1S 0.00000 0.00314 -0.01074 0.00000 0.00045
|
|
116 2S 0.00000 -0.01324 0.45985 0.00000 -0.14323
|
|
117 3S 0.00000 -1.56178 1.56183 0.00000 2.63171
|
|
118 4S 0.00000 -0.21026 0.21343 0.00000 0.37639
|
|
119 5PX 0.00000 0.00204 -0.00870 0.00000 -0.00894
|
|
120 5PY 0.00000 0.03358 -0.04314 0.00000 -0.07034
|
|
121 5PZ 0.00698 0.00000 0.00000 -0.15376 0.00000
|
|
122 6PX 0.00000 -0.04522 0.09268 0.00000 0.22212
|
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123 6PY 0.00000 -0.28669 0.37812 0.00000 0.52892
|
|
124 6PZ -0.05721 0.00000 0.00000 1.23334 0.00000
|
|
125 7PX 0.00000 0.82499 -0.98356 0.00000 -1.72351
|
|
126 7PY 0.00000 0.17497 -0.66596 0.00000 -0.05509
|
|
127 7PZ 0.09926 0.00000 0.00000 -0.98085 0.00000
|
|
128 8D 0 0.00000 -0.01911 -0.06862 0.00000 0.03868
|
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129 8D+1 0.00362 0.00000 0.00000 -0.00724 0.00000
|
|
130 8D-1 -0.02538 0.00000 0.00000 0.04194 0.00000
|
|
131 8D+2 0.00000 0.00066 -0.05312 0.00000 -0.00976
|
|
132 8D-2 0.00000 0.01284 0.01174 0.00000 0.00365
|
|
133 9D 0 0.00000 0.18609 0.53228 0.00000 -0.40250
|
|
134 9D+1 -0.03294 0.00000 0.00000 0.07471 0.00000
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|
135 9D-1 0.19585 0.00000 0.00000 -0.36780 0.00000
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|
136 9D+2 0.00000 -0.04747 0.48598 0.00000 0.22979
|
|
137 9D-2 0.00000 -0.05704 -0.14856 0.00000 -0.06009
|
|
138 10F 0 -0.00497 0.00000 0.00000 0.02025 0.00000
|
|
139 10F+1 0.00000 -0.00390 0.00607 0.00000 0.02486
|
|
140 10F-1 0.00000 -0.00145 0.01187 0.00000 -0.00710
|
|
141 10F+2 0.00120 0.00000 0.00000 -0.03190 0.00000
|
|
142 10F-2 0.00482 0.00000 0.00000 0.00480 0.00000
|
|
143 10F+3 0.00000 0.01622 -0.01271 0.00000 -0.02956
|
|
144 10F-3 0.00000 -0.00739 0.00114 0.00000 -0.00882
|
|
145 4 H 1S 0.00000 -0.00734 0.01266 0.00000 -0.01165
|
|
146 2S 0.00000 0.30144 -0.39458 0.00000 0.27698
|
|
147 3S 0.00000 4.09275 -2.76358 0.00000 2.88920
|
|
148 4S 0.00000 0.42295 -0.17071 0.00000 0.44729
|
|
149 5PX 0.00000 -0.00246 0.03617 0.00000 0.01019
|
|
150 5PY 0.00000 0.02921 0.03765 0.00000 0.02658
|
|
151 5PZ 0.02845 0.00000 0.00000 -0.00448 0.00000
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|
152 6PX 0.00000 0.00789 -0.36923 0.00000 -0.00508
|
|
153 6PY 0.00000 -0.22735 -0.28493 0.00000 -0.28825
|
|
154 6PZ -0.22631 0.00000 0.00000 0.01374 0.00000
|
|
155 7PX 0.00000 1.77471 -0.99947 0.00000 1.59932
|
|
156 7PY 0.00000 -0.80947 0.40353 0.00000 0.60392
|
|
157 7PZ 0.68503 0.00000 0.00000 0.58011 0.00000
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158 8D 0 0.00000 0.08681 0.01753 0.00000 0.02127
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159 8D+1 -0.01284 0.00000 0.00000 -0.00461 0.00000
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|
160 8D-1 -0.03546 0.00000 0.00000 0.02688 0.00000
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161 8D+2 0.00000 0.00811 0.00705 0.00000 -0.01590
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162 8D-2 0.00000 -0.02851 -0.00915 0.00000 -0.03387
|
|
163 9D 0 0.00000 -0.88645 -0.02625 0.00000 -0.28267
|
|
164 9D+1 0.05547 0.00000 0.00000 0.12205 0.00000
|
|
165 9D-1 0.32496 0.00000 0.00000 -0.25351 0.00000
|
|
166 9D+2 0.00000 0.16913 -0.40287 0.00000 0.47325
|
|
167 9D-2 0.00000 0.22442 -0.07928 0.00000 0.50057
|
|
168 10F 0 0.01240 0.00000 0.00000 -0.00605 0.00000
|
|
169 10F+1 0.00000 -0.02443 0.01426 0.00000 -0.00747
|
|
170 10F-1 0.00000 0.00271 -0.00235 0.00000 -0.01708
|
|
171 10F+2 0.00718 0.00000 0.00000 0.01705 0.00000
|
|
172 10F-2 0.00241 0.00000 0.00000 0.00384 0.00000
|
|
173 10F+3 0.00000 0.03216 -0.02577 0.00000 0.06179
|
|
174 10F-3 0.00000 0.00709 -0.02965 0.00000 0.03469
|
|
175 5 H 1S 0.01190 0.00093 0.00180 0.00214 0.01325
|
|
176 2S -0.34778 -0.05143 0.52101 -0.04510 -0.35348
|
|
177 3S -4.71477 -1.07689 -3.15228 -0.18702 -3.89066
|
|
178 4S -0.52341 -0.12380 -0.57415 0.06500 -0.38569
|
|
179 5PX -0.00942 0.01925 -0.00871 0.00270 0.00071
|
|
180 5PY -0.03258 -0.02310 -0.00683 -0.00221 0.01287
|
|
181 5PZ 0.00432 0.00316 -0.00882 0.00135 -0.03235
|
|
182 6PX 0.08926 -0.16776 -0.01583 -0.02858 0.01779
|
|
183 6PY 0.27767 0.20050 0.03597 0.03604 -0.13064
|
|
184 6PZ -0.01750 -0.03632 -0.08025 -0.00185 0.30523
|
|
185 7PX 0.73066 0.91298 0.20134 -0.02362 0.93913
|
|
186 7PY 0.56664 -0.07717 0.48493 0.18473 1.40888
|
|
187 7PZ 2.20182 0.12347 1.49442 -0.01245 1.10119
|
|
188 8D 0 0.01634 -0.00131 0.02585 0.00652 -0.00951
|
|
189 8D+1 0.04894 0.04127 0.01039 0.01515 0.00729
|
|
190 8D-1 -0.01914 -0.01373 -0.02016 -0.02486 0.02590
|
|
191 8D+2 -0.03709 -0.01989 0.01008 -0.02512 -0.00455
|
|
192 8D-2 -0.01997 -0.02757 0.02568 0.02372 -0.00322
|
|
193 9D 0 -0.42679 -0.10721 -0.28111 -0.01172 -0.03958
|
|
194 9D+1 -0.72176 -0.39783 -0.08690 -0.15892 -0.24836
|
|
195 9D-1 0.17307 0.17455 0.05269 0.21583 -0.39760
|
|
196 9D+2 0.18600 0.12485 -0.03390 0.20448 0.04349
|
|
197 9D-2 0.16918 0.29894 -0.26821 -0.24607 -0.07008
|
|
198 10F 0 0.03063 0.01825 0.01016 -0.00537 -0.01380
|
|
199 10F+1 0.04653 0.01669 0.00733 0.00094 0.01941
|
|
200 10F-1 -0.00676 -0.00348 0.01580 0.00091 0.01213
|
|
201 10F+2 0.03501 0.01433 -0.00522 0.00545 -0.01039
|
|
202 10F-2 -0.00271 -0.01175 0.02259 0.00482 0.01785
|
|
203 10F+3 0.00800 0.02142 -0.00432 -0.00289 -0.00465
|
|
204 10F-3 -0.00217 0.00206 0.00563 0.00527 -0.00567
|
|
205 6 H 1S -0.01190 0.00093 0.00180 -0.00214 0.01325
|
|
206 2S 0.34778 -0.05143 0.52101 0.04510 -0.35348
|
|
207 3S 4.71477 -1.07689 -3.15228 0.18702 -3.89066
|
|
208 4S 0.52341 -0.12380 -0.57415 -0.06500 -0.38569
|
|
209 5PX 0.00942 0.01925 -0.00871 -0.00270 0.00071
|
|
210 5PY 0.03258 -0.02310 -0.00683 0.00221 0.01287
|
|
211 5PZ 0.00432 -0.00316 0.00882 0.00135 0.03235
|
|
212 6PX -0.08926 -0.16776 -0.01583 0.02858 0.01779
|
|
213 6PY -0.27767 0.20050 0.03597 -0.03604 -0.13064
|
|
214 6PZ -0.01750 0.03632 0.08025 -0.00185 -0.30523
|
|
215 7PX -0.73066 0.91298 0.20134 0.02362 0.93913
|
|
216 7PY -0.56664 -0.07717 0.48493 -0.18473 1.40888
|
|
217 7PZ 2.20182 -0.12347 -1.49442 -0.01245 -1.10119
|
|
218 8D 0 -0.01634 -0.00131 0.02585 -0.00652 -0.00951
|
|
219 8D+1 0.04894 -0.04127 -0.01039 0.01515 -0.00729
|
|
220 8D-1 -0.01914 0.01373 0.02016 -0.02486 -0.02590
|
|
221 8D+2 0.03709 -0.01989 0.01008 0.02512 -0.00455
|
|
222 8D-2 0.01997 -0.02757 0.02568 -0.02372 -0.00322
|
|
223 9D 0 0.42679 -0.10721 -0.28111 0.01172 -0.03958
|
|
224 9D+1 -0.72176 0.39783 0.08690 -0.15892 0.24836
|
|
225 9D-1 0.17307 -0.17455 -0.05269 0.21583 0.39760
|
|
226 9D+2 -0.18600 0.12485 -0.03390 -0.20448 0.04349
|
|
227 9D-2 -0.16918 0.29894 -0.26821 0.24607 -0.07008
|
|
228 10F 0 0.03063 -0.01825 -0.01016 -0.00537 0.01380
|
|
229 10F+1 -0.04653 0.01669 0.00733 -0.00094 0.01941
|
|
230 10F-1 0.00676 -0.00348 0.01580 -0.00091 0.01213
|
|
231 10F+2 0.03501 -0.01433 0.00522 0.00545 0.01039
|
|
232 10F-2 -0.00271 0.01175 -0.02259 0.00482 -0.01785
|
|
233 10F+3 -0.00800 0.02142 -0.00432 0.00289 -0.00465
|
|
234 10F-3 0.00217 0.00206 0.00563 -0.00527 -0.00567
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 2.60688 2.63846 2.66003 2.67650 2.69562
|
|
1 1 C 1S -0.02025 0.00000 -0.00238 0.00000 0.04243
|
|
2 2S 0.08323 0.00000 -0.00207 0.00000 -0.10757
|
|
3 3S 1.28392 0.00000 -0.00726 0.00000 -1.65525
|
|
4 4S -7.05805 0.00000 -0.41740 0.00000 11.22986
|
|
5 5S -1.59234 0.00000 -0.41559 0.00000 3.96221
|
|
6 6PX -0.08132 0.00000 -0.02248 0.00000 -0.04474
|
|
7 6PY 0.06045 0.00000 -0.00212 0.00000 -0.07902
|
|
8 6PZ 0.00000 0.05511 0.00000 0.07564 0.00000
|
|
9 7PX -0.09241 0.00000 0.09968 0.00000 0.04888
|
|
10 7PY 0.29330 0.00000 -0.00709 0.00000 -0.15903
|
|
11 7PZ 0.00000 -0.06779 0.00000 -0.05136 0.00000
|
|
12 8PX 4.71084 0.00000 1.96557 0.00000 2.70109
|
|
13 8PY -0.97935 0.00000 0.16786 0.00000 4.02449
|
|
14 8PZ 0.00000 -3.98706 0.00000 -4.65193 0.00000
|
|
15 9PX 0.81454 0.00000 -0.67456 0.00000 0.64620
|
|
16 9PY -0.43967 0.00000 0.13735 0.00000 0.89948
|
|
17 9PZ 0.00000 0.05926 0.00000 -1.16574 0.00000
|
|
18 10D 0 -0.01648 0.00000 -0.05519 0.00000 0.02789
|
|
19 10D+1 0.00000 0.07578 0.00000 -0.05192 0.00000
|
|
20 10D-1 0.00000 -0.03121 0.00000 -0.03119 0.00000
|
|
21 10D+2 0.00317 0.00000 0.03952 0.00000 -0.01227
|
|
22 10D-2 0.00207 0.00000 0.04681 0.00000 0.01303
|
|
23 11D 0 0.50650 0.00000 0.78934 0.00000 0.26870
|
|
24 11D+1 0.00000 -1.14864 0.00000 -0.00671 0.00000
|
|
25 11D-1 0.00000 -0.35141 0.00000 0.11256 0.00000
|
|
26 11D+2 -0.42396 0.00000 -0.63894 0.00000 0.35446
|
|
27 11D-2 0.08664 0.00000 0.06960 0.00000 0.01575
|
|
28 12D 0 -0.14787 0.00000 1.97763 0.00000 1.27785
|
|
29 12D+1 0.00000 -2.70621 0.00000 -0.23590 0.00000
|
|
30 12D-1 0.00000 -0.23836 0.00000 -3.90626 0.00000
|
|
31 12D+2 -1.63391 0.00000 -1.02123 0.00000 0.68561
|
|
32 12D-2 1.71668 0.00000 -0.72386 0.00000 1.76807
|
|
33 13F 0 0.00000 0.00377 0.00000 0.00082 0.00000
|
|
34 13F+1 -0.02987 0.00000 -0.00802 0.00000 0.03686
|
|
35 13F-1 -0.01870 0.00000 -0.00246 0.00000 0.01923
|
|
36 13F+2 0.00000 0.00366 0.00000 0.00557 0.00000
|
|
37 13F-2 0.00000 -0.00222 0.00000 -0.00284 0.00000
|
|
38 13F+3 0.02304 0.00000 -0.00363 0.00000 -0.00717
|
|
39 13F-3 -0.05708 0.00000 0.00610 0.00000 0.02806
|
|
40 14F 0 0.00000 -0.59399 0.00000 -0.14921 0.00000
|
|
41 14F+1 -0.28661 0.00000 0.08406 0.00000 0.47935
|
|
42 14F-1 0.39917 0.00000 0.56725 0.00000 0.15347
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|
43 14F+2 0.00000 -0.52799 0.00000 -0.20285 0.00000
|
|
44 14F-2 0.00000 -0.86715 0.00000 0.34903 0.00000
|
|
45 14F+3 0.06703 0.00000 0.92099 0.00000 -0.09880
|
|
46 14F-3 0.16049 0.00000 -0.26380 0.00000 0.18775
|
|
47 15G 0 0.01235 0.00000 0.06757 0.00000 -0.00279
|
|
48 15G+1 0.00000 0.01106 0.00000 -0.02349 0.00000
|
|
49 15G-1 0.00000 0.00687 0.00000 0.00106 0.00000
|
|
50 15G+2 -0.02576 0.00000 0.00329 0.00000 0.00889
|
|
51 15G-2 -0.01147 0.00000 -0.00253 0.00000 0.02194
|
|
52 15G+3 0.00000 -0.07500 0.00000 -0.03139 0.00000
|
|
53 15G-3 0.00000 0.00045 0.00000 0.00303 0.00000
|
|
54 15G+4 -0.01785 0.00000 -0.05222 0.00000 -0.01545
|
|
55 15G-4 0.00710 0.00000 -0.03527 0.00000 -0.01620
|
|
56 2 S 1S -0.01992 0.00000 0.00580 0.00000 -0.01231
|
|
57 2S 0.01335 0.00000 -0.00172 0.00000 0.00339
|
|
58 3S -0.17745 0.00000 0.05762 0.00000 -0.12401
|
|
59 4S -0.24642 0.00000 0.35546 0.00000 -0.98629
|
|
60 5S -0.95484 0.00000 -0.52599 0.00000 2.35581
|
|
61 6S -0.32761 0.00000 -0.75483 0.00000 1.47335
|
|
62 7PX 0.00915 0.00000 -0.00267 0.00000 0.01580
|
|
63 7PY 0.10446 0.00000 -0.00626 0.00000 -0.00473
|
|
64 7PZ 0.00000 -0.00603 0.00000 -0.06808 0.00000
|
|
65 8PX 0.03197 0.00000 0.04085 0.00000 -0.06461
|
|
66 8PY 0.04927 0.00000 0.00309 0.00000 0.05758
|
|
67 8PZ 0.00000 -0.02970 0.00000 -0.04537 0.00000
|
|
68 9PX -0.11189 0.00000 -0.03164 0.00000 -0.02121
|
|
69 9PY -0.65380 0.00000 0.07406 0.00000 -0.16478
|
|
70 9PZ 0.00000 0.11232 0.00000 0.55680 0.00000
|
|
71 10PX -0.26772 0.00000 -0.81357 0.00000 2.01104
|
|
72 10PY 0.50223 0.00000 -0.14573 0.00000 0.95048
|
|
73 10PZ 0.00000 -0.20772 0.00000 -1.56167 0.00000
|
|
74 11PX -0.18978 0.00000 0.11403 0.00000 0.32857
|
|
75 11PY 0.28234 0.00000 -0.14256 0.00000 -0.01604
|
|
76 11PZ 0.00000 -0.22430 0.00000 -0.13524 0.00000
|
|
77 12D 0 -0.10028 0.00000 0.23556 0.00000 -0.36015
|
|
78 12D+1 0.00000 0.05279 0.00000 -0.02423 0.00000
|
|
79 12D-1 0.00000 -0.46752 0.00000 -1.23066 0.00000
|
|
80 12D+2 -0.80690 0.00000 -0.30078 0.00000 0.36279
|
|
81 12D-2 0.35961 0.00000 0.24741 0.00000 0.60835
|
|
82 13D 0 0.24793 0.00000 0.01663 0.00000 -0.20502
|
|
83 13D+1 0.00000 0.04480 0.00000 -0.06666 0.00000
|
|
84 13D-1 0.00000 0.02559 0.00000 0.08689 0.00000
|
|
85 13D+2 0.31979 0.00000 -0.11008 0.00000 0.20331
|
|
86 13D-2 0.20118 0.00000 -0.11936 0.00000 -0.00226
|
|
87 14D 0 -0.08122 0.00000 0.04399 0.00000 0.01181
|
|
88 14D+1 0.00000 -0.08730 0.00000 0.03348 0.00000
|
|
89 14D-1 0.00000 -0.04908 0.00000 -0.16176 0.00000
|
|
90 14D+2 -0.06648 0.00000 -0.02187 0.00000 -0.11872
|
|
91 14D-2 -0.11063 0.00000 0.14989 0.00000 0.15738
|
|
92 15F 0 0.00000 0.24135 0.00000 0.42636 0.00000
|
|
93 15F+1 0.02036 0.00000 -0.04122 0.00000 -0.03568
|
|
94 15F-1 -0.14714 0.00000 0.12876 0.00000 -0.14957
|
|
95 15F+2 0.00000 0.23991 0.00000 0.45533 0.00000
|
|
96 15F-2 0.00000 -0.15680 0.00000 0.10162 0.00000
|
|
97 15F+3 -0.06059 0.00000 -0.57239 0.00000 -0.01681
|
|
98 15F-3 -0.36522 0.00000 -0.04683 0.00000 0.27714
|
|
99 16F 0 0.00000 -0.09061 0.00000 -0.00706 0.00000
|
|
100 16F+1 0.02893 0.00000 0.06088 0.00000 -0.10413
|
|
101 16F-1 -0.02720 0.00000 -0.03454 0.00000 0.03218
|
|
102 16F+2 0.00000 -0.06414 0.00000 0.01764 0.00000
|
|
103 16F-2 0.00000 0.04757 0.00000 -0.02764 0.00000
|
|
104 16F+3 0.02056 0.00000 0.08521 0.00000 0.07271
|
|
105 16F-3 0.08792 0.00000 -0.03064 0.00000 -0.06015
|
|
106 17G 0 -0.03868 0.00000 0.05235 0.00000 0.04135
|
|
107 17G+1 0.00000 -0.09666 0.00000 0.01934 0.00000
|
|
108 17G-1 0.00000 -0.07891 0.00000 0.02675 0.00000
|
|
109 17G+2 -0.05740 0.00000 0.08189 0.00000 0.00555
|
|
110 17G-2 -0.09755 0.00000 0.08319 0.00000 0.04995
|
|
111 17G+3 0.00000 -0.09405 0.00000 0.03888 0.00000
|
|
112 17G-3 0.00000 -0.00825 0.00000 -0.00406 0.00000
|
|
113 17G+4 -0.01375 0.00000 -0.09093 0.00000 -0.03010
|
|
114 17G-4 0.10111 0.00000 -0.01073 0.00000 -0.01003
|
|
115 3 H 1S -0.00106 0.00000 -0.00667 0.00000 0.00523
|
|
116 2S -0.18990 0.00000 0.10525 0.00000 0.13215
|
|
117 3S 1.20896 0.00000 1.16033 0.00000 -2.15480
|
|
118 4S 0.08023 0.00000 0.25231 0.00000 -0.38703
|
|
119 5PX -0.01787 0.00000 0.00279 0.00000 0.02745
|
|
120 5PY -0.10859 0.00000 0.04883 0.00000 0.03928
|
|
121 5PZ 0.00000 -0.02104 0.00000 0.00124 0.00000
|
|
122 6PX 0.16763 0.00000 -0.01321 0.00000 -0.36918
|
|
123 6PY 0.90348 0.00000 -0.42932 0.00000 -0.27172
|
|
124 6PZ 0.00000 0.18016 0.00000 -0.00592 0.00000
|
|
125 7PX -0.60632 0.00000 -0.55952 0.00000 1.48907
|
|
126 7PY -0.66498 0.00000 0.75544 0.00000 -0.40831
|
|
127 7PZ 0.00000 -0.12511 0.00000 0.10466 0.00000
|
|
128 8D 0 0.01130 0.00000 -0.00597 0.00000 -0.00388
|
|
129 8D+1 0.00000 -0.00022 0.00000 0.01182 0.00000
|
|
130 8D-1 0.00000 -0.02630 0.00000 0.00232 0.00000
|
|
131 8D+2 -0.01830 0.00000 -0.01098 0.00000 0.03330
|
|
132 8D-2 -0.02634 0.00000 0.02493 0.00000 -0.05535
|
|
133 9D 0 -0.10464 0.00000 0.02190 0.00000 0.09974
|
|
134 9D+1 0.00000 0.01738 0.00000 -0.12507 0.00000
|
|
135 9D-1 0.00000 0.20538 0.00000 -0.02222 0.00000
|
|
136 9D+2 0.18619 0.00000 0.13067 0.00000 -0.45789
|
|
137 9D-2 0.24822 0.00000 -0.28011 0.00000 0.55093
|
|
138 10F 0 0.00000 -0.00133 0.00000 -0.00186 0.00000
|
|
139 10F+1 0.00316 0.00000 0.00032 0.00000 -0.02203
|
|
140 10F-1 0.00178 0.00000 0.00086 0.00000 0.00584
|
|
141 10F+2 0.00000 -0.00889 0.00000 0.00240 0.00000
|
|
142 10F-2 0.00000 0.00363 0.00000 -0.00054 0.00000
|
|
143 10F+3 -0.01140 0.00000 0.00393 0.00000 0.02752
|
|
144 10F-3 -0.02077 0.00000 0.02431 0.00000 0.00481
|
|
145 4 H 1S -0.02653 0.00000 -0.02978 0.00000 0.02719
|
|
146 2S 0.41481 0.00000 0.64825 0.00000 -0.26783
|
|
147 3S 7.63941 0.00000 3.43533 0.00000 -1.08483
|
|
148 4S 0.94669 0.00000 0.07064 0.00000 -0.01672
|
|
149 5PX -0.02430 0.00000 0.00534 0.00000 0.01266
|
|
150 5PY 0.01594 0.00000 -0.03138 0.00000 -0.00267
|
|
151 5PZ 0.00000 -0.04415 0.00000 0.01960 0.00000
|
|
152 6PX 0.16932 0.00000 0.08598 0.00000 -0.26024
|
|
153 6PY -0.10820 0.00000 0.26732 0.00000 0.05849
|
|
154 6PZ 0.00000 0.48366 0.00000 -0.21517 0.00000
|
|
155 7PX 3.62991 0.00000 1.57887 0.00000 -0.57514
|
|
156 7PY -0.70304 0.00000 -1.88387 0.00000 0.45259
|
|
157 7PZ 0.00000 -1.92662 0.00000 1.27920 0.00000
|
|
158 8D 0 -0.00111 0.00000 0.00934 0.00000 0.01770
|
|
159 8D+1 0.00000 0.05728 0.00000 -0.05840 0.00000
|
|
160 8D-1 0.00000 0.00284 0.00000 -0.08123 0.00000
|
|
161 8D+2 -0.03664 0.00000 0.01034 0.00000 0.00918
|
|
162 8D-2 0.02096 0.00000 0.04811 0.00000 0.00935
|
|
163 9D 0 -0.23457 0.00000 -0.25395 0.00000 -0.03552
|
|
164 9D+1 0.00000 -0.81820 0.00000 0.70853 0.00000
|
|
165 9D-1 0.00000 0.03482 0.00000 0.73624 0.00000
|
|
166 9D+2 0.65051 0.00000 -0.01755 0.00000 -0.28297
|
|
167 9D-2 -0.43622 0.00000 -0.82110 0.00000 -0.02055
|
|
168 10F 0 0.00000 0.05125 0.00000 -0.01863 0.00000
|
|
169 10F+1 -0.02879 0.00000 -0.01905 0.00000 0.02301
|
|
170 10F-1 0.01306 0.00000 0.01397 0.00000 0.00782
|
|
171 10F+2 0.00000 -0.06666 0.00000 0.02813 0.00000
|
|
172 10F-2 0.00000 0.00800 0.00000 0.00074 0.00000
|
|
173 10F+3 0.02243 0.00000 -0.02731 0.00000 -0.00790
|
|
174 10F-3 -0.02531 0.00000 -0.05919 0.00000 0.00786
|
|
175 5 H 1S -0.00238 -0.02951 0.01176 -0.00120 0.03219
|
|
176 2S -0.01111 0.68089 -0.36803 0.03108 -0.47370
|
|
177 3S -0.17043 4.66487 -1.24472 4.94257 -6.29450
|
|
178 4S -0.08895 0.36939 0.02385 0.89566 -1.00693
|
|
179 5PX 0.02655 0.02723 0.04045 -0.01485 -0.00994
|
|
180 5PY -0.00682 -0.01736 0.01275 0.00573 0.00319
|
|
181 5PZ 0.00937 -0.01659 -0.02102 -0.00614 0.00161
|
|
182 6PX -0.23955 -0.32365 -0.39814 0.23877 0.09029
|
|
183 6PY 0.07450 0.11994 -0.09440 0.00915 -0.03618
|
|
184 6PZ -0.08941 0.06816 0.27214 0.20731 -0.03950
|
|
185 7PX 0.09755 -0.06989 1.79574 -1.75030 1.04774
|
|
186 7PY -0.54164 -1.64456 0.76520 -0.07436 0.99878
|
|
187 7PZ 0.39658 -2.26441 -0.37784 -1.76140 2.84827
|
|
188 8D 0 0.01626 -0.02418 -0.04023 -0.00231 0.04953
|
|
189 8D+1 0.00572 0.01217 0.02331 -0.05305 0.01342
|
|
190 8D-1 -0.01921 -0.03016 0.01951 -0.04039 0.01288
|
|
191 8D+2 0.00162 0.01729 0.02673 -0.02079 -0.00505
|
|
192 8D-2 0.03163 -0.01781 0.00355 0.02276 0.03604
|
|
193 9D 0 -0.12583 0.40370 0.51311 -0.06944 -0.68932
|
|
194 9D+1 -0.05769 0.00033 -0.39267 0.53621 -0.31000
|
|
195 9D-1 0.24093 0.59038 -0.28480 0.45626 -0.29590
|
|
196 9D+2 -0.05604 -0.27800 -0.29817 0.19549 0.05922
|
|
197 9D-2 -0.29404 0.29047 -0.15701 -0.14535 -0.41846
|
|
198 10F 0 -0.00402 -0.02207 -0.06369 0.01302 0.01418
|
|
199 10F+1 -0.00050 -0.00568 0.00757 0.00445 0.01982
|
|
200 10F-1 -0.00841 -0.03723 0.00414 -0.01034 0.02050
|
|
201 10F+2 0.01525 0.03671 0.02619 -0.01081 -0.00343
|
|
202 10F-2 0.00185 -0.02371 0.02244 -0.01587 0.01317
|
|
203 10F+3 0.00894 0.02283 0.00496 -0.00757 -0.00653
|
|
204 10F-3 0.01352 -0.00329 0.01086 -0.00473 0.00188
|
|
205 6 H 1S -0.00238 0.02951 0.01176 0.00120 0.03219
|
|
206 2S -0.01111 -0.68089 -0.36803 -0.03108 -0.47370
|
|
207 3S -0.17043 -4.66487 -1.24472 -4.94257 -6.29450
|
|
208 4S -0.08895 -0.36939 0.02385 -0.89566 -1.00693
|
|
209 5PX 0.02655 -0.02723 0.04045 0.01485 -0.00994
|
|
210 5PY -0.00682 0.01736 0.01275 -0.00573 0.00319
|
|
211 5PZ -0.00937 -0.01659 0.02102 -0.00614 -0.00161
|
|
212 6PX -0.23955 0.32365 -0.39814 -0.23877 0.09029
|
|
213 6PY 0.07450 -0.11994 -0.09440 -0.00915 -0.03618
|
|
214 6PZ 0.08941 0.06816 -0.27214 0.20731 0.03950
|
|
215 7PX 0.09755 0.06989 1.79574 1.75030 1.04774
|
|
216 7PY -0.54164 1.64456 0.76520 0.07436 0.99878
|
|
217 7PZ -0.39658 -2.26441 0.37784 -1.76140 -2.84827
|
|
218 8D 0 0.01626 0.02418 -0.04023 0.00231 0.04953
|
|
219 8D+1 -0.00572 0.01217 -0.02331 -0.05305 -0.01342
|
|
220 8D-1 0.01921 -0.03016 -0.01951 -0.04039 -0.01288
|
|
221 8D+2 0.00162 -0.01729 0.02673 0.02079 -0.00505
|
|
222 8D-2 0.03163 0.01781 0.00355 -0.02276 0.03604
|
|
223 9D 0 -0.12583 -0.40370 0.51311 0.06944 -0.68932
|
|
224 9D+1 0.05769 0.00033 0.39267 0.53621 0.31000
|
|
225 9D-1 -0.24093 0.59038 0.28480 0.45626 0.29590
|
|
226 9D+2 -0.05604 0.27800 -0.29817 -0.19549 0.05922
|
|
227 9D-2 -0.29404 -0.29047 -0.15701 0.14535 -0.41846
|
|
228 10F 0 0.00402 -0.02207 0.06369 0.01302 -0.01418
|
|
229 10F+1 -0.00050 0.00568 0.00757 -0.00445 0.01982
|
|
230 10F-1 -0.00841 0.03723 0.00414 0.01034 0.02050
|
|
231 10F+2 -0.01525 0.03671 -0.02619 -0.01081 0.00343
|
|
232 10F-2 -0.00185 -0.02371 -0.02244 -0.01587 -0.01317
|
|
233 10F+3 0.00894 -0.02283 0.00496 0.00757 -0.00653
|
|
234 10F-3 0.01352 0.00329 0.01086 0.00473 0.00188
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 2.72838 2.76757 2.84806 2.86642 2.93735
|
|
1 1 C 1S -0.02836 0.00239 0.03899 0.00000 0.01333
|
|
2 2S 0.04244 0.00379 -0.14065 0.00000 -0.00752
|
|
3 3S 0.58218 0.07458 -2.14654 0.00000 -0.07621
|
|
4 4S -5.44975 -0.38262 10.94503 0.00000 1.74398
|
|
5 5S -2.68861 -1.08026 4.50999 0.00000 0.53452
|
|
6 6PX -0.03940 0.00246 0.00346 0.00000 0.01885
|
|
7 6PY 0.02532 0.03554 -0.00001 0.00000 0.00648
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
9 7PX 0.09959 -0.02282 0.02533 0.00000 -0.04650
|
|
10 7PY -0.15167 -0.11639 0.20270 0.00000 0.32910
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.06405 0.00000
|
|
12 8PX 2.72870 0.40168 -2.10876 0.00000 1.50274
|
|
13 8PY -1.99856 1.50482 1.70286 0.00000 -0.05915
|
|
14 8PZ 0.00000 0.00000 0.00000 1.96779 0.00000
|
|
15 9PX 0.90145 -0.11416 -0.17039 0.00000 0.56657
|
|
16 9PY -0.61828 -0.36768 -0.20673 0.00000 0.28390
|
|
17 9PZ 0.00000 0.00000 0.00000 0.88975 0.00000
|
|
18 10D 0 0.02728 -0.05249 -0.03548 0.00000 0.03201
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05633 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.02646 0.00000
|
|
21 10D+2 -0.04624 -0.03522 -0.04818 0.00000 -0.02840
|
|
22 10D-2 0.01781 -0.02913 0.03855 0.00000 -0.04547
|
|
23 11D 0 -0.10620 0.57770 0.38403 0.00000 -0.13698
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.36187 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.24664 0.00000
|
|
26 11D+2 0.05525 0.50439 0.73166 0.00000 0.22310
|
|
27 11D-2 -0.05349 0.26690 -0.19849 0.00000 0.35837
|
|
28 12D 0 0.01878 0.18780 0.43531 0.00000 -1.27365
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.86622 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.53530 0.00000
|
|
31 12D+2 -0.79833 0.02035 0.21780 0.00000 0.28890
|
|
32 12D-2 2.10057 0.01519 -1.24265 0.00000 1.15589
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00557 0.00000
|
|
34 13F+1 -0.01242 0.00165 0.03714 0.00000 0.00910
|
|
35 13F-1 -0.01085 -0.00906 0.02035 0.00000 -0.05868
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00400 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.05649 0.00000
|
|
38 13F+3 -0.00223 -0.01687 0.01333 0.00000 -0.02002
|
|
39 13F-3 0.01426 -0.01731 -0.00388 0.00000 0.01444
|
|
40 14F 0 0.00000 0.00000 0.00000 0.11283 0.00000
|
|
41 14F+1 0.06983 0.45686 1.01227 0.00000 0.16564
|
|
42 14F-1 -0.46486 0.26953 -0.02780 0.00000 0.72824
|
|
43 14F+2 0.00000 0.00000 0.00000 0.05518 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.39474 0.00000
|
|
45 14F+3 0.26478 0.14117 -0.59595 0.00000 0.15822
|
|
46 14F-3 -0.25840 -0.14631 0.54124 0.00000 -0.05992
|
|
47 15G 0 0.01993 0.00715 0.06585 0.00000 -0.06927
|
|
48 15G+1 0.00000 0.00000 0.00000 0.06784 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.01403 0.00000
|
|
50 15G+2 0.04776 0.00992 0.01523 0.00000 0.02747
|
|
51 15G-2 0.00268 0.00835 0.03480 0.00000 -0.00277
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.03992 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00378 0.00000
|
|
54 15G+4 0.00644 0.03374 0.00808 0.00000 0.00574
|
|
55 15G-4 -0.00066 0.00693 -0.03079 0.00000 0.02927
|
|
56 2 S 1S 0.02144 0.00229 -0.02475 0.00000 -0.01657
|
|
57 2S -0.00730 0.02624 0.00792 0.00000 0.01010
|
|
58 3S 0.20329 0.04313 -0.23713 0.00000 -0.15382
|
|
59 4S 0.81924 -0.10321 -0.43751 0.00000 -0.18550
|
|
60 5S -1.44935 0.20754 -1.02020 0.00000 -0.88741
|
|
61 6S 0.51615 2.96602 0.59844 0.00000 -0.16301
|
|
62 7PX 0.03456 -0.08745 0.05382 0.00000 0.01733
|
|
63 7PY -0.00333 0.17665 0.08472 0.00000 0.08183
|
|
64 7PZ 0.00000 0.00000 0.00000 0.01650 0.00000
|
|
65 8PX 0.05033 -0.16157 0.08438 0.00000 0.07336
|
|
66 8PY -0.04424 0.10982 -0.00542 0.00000 0.01067
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00101 0.00000
|
|
68 9PX -0.40430 0.87578 -0.58556 0.00000 -0.27800
|
|
69 9PY 0.09147 -1.28116 -0.40737 0.00000 -0.31933
|
|
70 9PZ 0.00000 0.00000 0.00000 0.03882 0.00000
|
|
71 10PX 0.83578 0.17411 0.38491 0.00000 -0.11705
|
|
72 10PY -0.41681 1.90385 0.02480 0.00000 -0.53504
|
|
73 10PZ 0.00000 0.00000 0.00000 -0.70026 0.00000
|
|
74 11PX 0.35303 0.16229 0.14879 0.00000 -0.35157
|
|
75 11PY 0.05965 0.84223 0.28305 0.00000 0.23861
|
|
76 11PZ 0.00000 0.00000 0.00000 -0.14927 0.00000
|
|
77 12D 0 -0.09904 -0.74948 -0.63429 0.00000 0.07582
|
|
78 12D+1 0.00000 0.00000 0.00000 -0.37171 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.05040 0.00000
|
|
80 12D+2 0.25824 -1.78341 0.23425 0.00000 -0.60773
|
|
81 12D-2 0.73043 -0.17472 -0.15822 0.00000 -0.35504
|
|
82 13D 0 -0.06165 -0.05561 0.32288 0.00000 0.21731
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.47669 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.04471 0.00000
|
|
85 13D+2 -0.10453 0.58322 0.23880 0.00000 0.17205
|
|
86 13D-2 -0.19628 -0.18640 0.05574 0.00000 -0.15502
|
|
87 14D 0 0.09115 0.01320 -0.12068 0.00000 -0.01842
|
|
88 14D+1 0.00000 0.00000 0.00000 0.07161 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.05936 0.00000
|
|
90 14D+2 0.08132 -0.32739 0.09494 0.00000 -0.07198
|
|
91 14D-2 0.18158 -0.01261 -0.12422 0.00000 0.02017
|
|
92 15F 0 0.00000 0.00000 0.00000 0.36890 0.00000
|
|
93 15F+1 -0.15546 0.21824 -0.22559 0.00000 -0.12907
|
|
94 15F-1 -0.06011 -0.35970 -0.17044 0.00000 0.38988
|
|
95 15F+2 0.00000 0.00000 0.00000 -0.51981 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.38357 0.00000
|
|
97 15F+3 -0.26031 -0.56606 0.61679 0.00000 -0.36039
|
|
98 15F-3 0.03243 -0.74383 0.08801 0.00000 -0.76746
|
|
99 16F 0 0.00000 0.00000 0.00000 -0.05096 0.00000
|
|
100 16F+1 0.04327 -0.11285 0.09631 0.00000 0.09525
|
|
101 16F-1 0.00722 0.03955 0.00859 0.00000 -0.15541
|
|
102 16F+2 0.00000 0.00000 0.00000 0.11510 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 -0.11377 0.00000
|
|
104 16F+3 -0.05600 0.23595 -0.23222 0.00000 0.09395
|
|
105 16F-3 0.03405 0.00809 0.00318 0.00000 0.13153
|
|
106 17G 0 0.02009 0.00123 -0.08670 0.00000 0.06855
|
|
107 17G+1 0.00000 0.00000 0.00000 0.12551 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.04176 0.00000
|
|
109 17G+2 0.00647 -0.03683 -0.01934 0.00000 0.11629
|
|
110 17G-2 0.00476 -0.01569 0.03481 0.00000 -0.03509
|
|
111 17G+3 0.00000 0.00000 0.00000 0.13704 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.01419 0.00000
|
|
113 17G+4 0.00368 0.04692 -0.05859 0.00000 -0.16749
|
|
114 17G-4 -0.07393 -0.06953 0.02604 0.00000 0.00391
|
|
115 3 H 1S -0.00845 0.01527 -0.01368 0.00000 -0.01243
|
|
116 2S -0.08700 0.56764 -0.19132 0.00000 -0.04785
|
|
117 3S -0.17386 -1.04995 -0.86158 0.00000 0.66691
|
|
118 4S -0.06359 -0.57020 0.23120 0.00000 0.49696
|
|
119 5PX -0.01980 0.04815 -0.05512 0.00000 -0.03126
|
|
120 5PY 0.06121 -0.01775 0.00934 0.00000 -0.01496
|
|
121 5PZ 0.00000 0.00000 0.00000 0.03005 0.00000
|
|
122 6PX 0.24817 -0.62548 0.61727 0.00000 0.33160
|
|
123 6PY -0.52789 0.13766 -0.12415 0.00000 0.07356
|
|
124 6PZ 0.00000 0.00000 0.00000 -0.24739 0.00000
|
|
125 7PX -0.34298 1.67474 -0.69243 0.00000 -0.66124
|
|
126 7PY 0.42128 0.19855 -0.32947 0.00000 0.95189
|
|
127 7PZ 0.00000 0.00000 0.00000 1.21015 0.00000
|
|
128 8D 0 0.01756 -0.05266 0.02133 0.00000 -0.00135
|
|
129 8D+1 0.00000 0.00000 0.00000 0.10201 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 -0.00665 0.00000
|
|
131 8D+2 -0.00194 0.05367 -0.04773 0.00000 -0.01763
|
|
132 8D-2 0.01780 0.03694 -0.00609 0.00000 0.07400
|
|
133 9D 0 -0.18218 0.59221 -0.25818 0.00000 -0.00201
|
|
134 9D+1 0.00000 0.00000 0.00000 -1.08543 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 0.08347 0.00000
|
|
136 9D+2 -0.02346 -0.69099 0.52695 0.00000 0.20821
|
|
137 9D-2 -0.20592 -0.35306 0.10596 0.00000 -0.86469
|
|
138 10F 0 0.00000 0.00000 0.00000 0.00368 0.00000
|
|
139 10F+1 0.00837 -0.03479 0.01800 0.00000 0.00265
|
|
140 10F-1 0.00013 0.00235 0.00276 0.00000 -0.01122
|
|
141 10F+2 0.00000 0.00000 0.00000 0.01454 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 -0.00107 0.00000
|
|
143 10F+3 -0.00194 0.04664 -0.02650 0.00000 -0.00203
|
|
144 10F-3 0.02446 -0.02009 -0.00147 0.00000 0.01316
|
|
145 4 H 1S -0.01937 0.00008 0.06020 0.00000 -0.01199
|
|
146 2S 0.20827 0.05126 -0.98136 0.00000 0.28021
|
|
147 3S 5.47880 0.04392 -5.83986 0.00000 -0.19459
|
|
148 4S 1.31604 -0.05134 -0.75671 0.00000 0.25376
|
|
149 5PX 0.02195 0.00321 0.00294 0.00000 0.00890
|
|
150 5PY -0.00959 0.06353 0.00083 0.00000 -0.04335
|
|
151 5PZ 0.00000 0.00000 0.00000 -0.04254 0.00000
|
|
152 6PX -0.37333 -0.04913 -0.37461 0.00000 0.04209
|
|
153 6PY 0.09368 -0.57160 0.06957 0.00000 0.30530
|
|
154 6PZ 0.00000 0.00000 0.00000 0.42320 0.00000
|
|
155 7PX 2.89126 0.12696 -2.80831 0.00000 -0.01341
|
|
156 7PY -0.10320 0.82447 0.62309 0.00000 0.52594
|
|
157 7PZ 0.00000 0.00000 0.00000 -1.44100 0.00000
|
|
158 8D 0 0.02198 -0.03743 -0.01989 0.00000 -0.02811
|
|
159 8D+1 0.00000 0.00000 0.00000 0.05107 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 -0.04833 0.00000
|
|
161 8D+2 -0.07028 -0.03330 -0.00292 0.00000 -0.00173
|
|
162 8D-2 0.02400 -0.01747 0.00357 0.00000 -0.02316
|
|
163 9D 0 -0.24516 0.34716 0.45649 0.00000 0.29113
|
|
164 9D+1 0.00000 0.00000 0.00000 -0.68937 0.00000
|
|
165 9D-1 0.00000 0.00000 0.00000 0.51375 0.00000
|
|
166 9D+2 0.74735 0.39494 -0.37686 0.00000 0.09972
|
|
167 9D-2 -0.25424 0.23612 0.19775 0.00000 0.38720
|
|
168 10F 0 0.00000 0.00000 0.00000 0.02654 0.00000
|
|
169 10F+1 0.00379 -0.00020 0.02135 0.00000 0.01761
|
|
170 10F-1 0.00033 -0.00426 0.00320 0.00000 0.00362
|
|
171 10F+2 0.00000 0.00000 0.00000 -0.03185 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.03175 0.00000
|
|
173 10F+3 0.01714 0.02551 -0.01216 0.00000 0.01243
|
|
174 10F-3 -0.01258 0.02366 0.01917 0.00000 0.03175
|
|
175 5 H 1S -0.01518 0.01504 0.03790 0.01488 0.02505
|
|
176 2S 0.19245 -0.32757 -0.39850 -0.28933 -0.36819
|
|
177 3S 0.71975 -0.70426 -3.37342 -0.64031 -0.57696
|
|
178 4S 0.05495 0.10146 -0.51794 -0.61146 -0.49518
|
|
179 5PX -0.02785 0.00856 -0.00315 0.02224 -0.02592
|
|
180 5PY 0.01952 0.03455 0.02280 0.03284 0.01314
|
|
181 5PZ 0.00945 -0.01521 -0.01844 0.00747 0.03936
|
|
182 6PX 0.25190 0.00656 0.09502 -0.19091 0.29524
|
|
183 6PY -0.19566 -0.25066 -0.17745 -0.24073 -0.07936
|
|
184 6PZ -0.11998 0.29023 0.32783 -0.00262 -0.32379
|
|
185 7PX -1.03052 0.30776 1.01733 0.85229 -0.82614
|
|
186 7PY 0.05334 0.69375 1.53779 0.12454 -0.12315
|
|
187 7PZ -0.11570 0.03552 0.88015 0.08793 1.35159
|
|
188 8D 0 0.00976 -0.02634 -0.02698 -0.01251 0.03879
|
|
189 8D+1 -0.02046 0.00269 0.02893 0.00688 -0.01030
|
|
190 8D-1 -0.01967 0.00133 0.00405 -0.00811 0.03571
|
|
191 8D+2 -0.05208 -0.01969 -0.04670 0.01337 0.00199
|
|
192 8D-2 0.01847 -0.01090 0.01779 0.03424 -0.03197
|
|
193 9D 0 -0.04670 0.23293 0.21293 0.15959 -0.54939
|
|
194 9D+1 0.36191 -0.11845 -0.46754 -0.14629 0.11957
|
|
195 9D-1 0.15172 -0.13830 -0.32244 0.13020 -0.35911
|
|
196 9D+2 0.60198 0.20295 0.49460 -0.20994 -0.00618
|
|
197 9D-2 -0.15110 0.01898 -0.32690 -0.34474 0.37091
|
|
198 10F 0 0.00774 -0.02072 -0.02576 -0.01163 0.02859
|
|
199 10F+1 -0.02054 0.00108 0.00870 -0.00555 -0.00376
|
|
200 10F-1 0.00719 0.01233 0.02203 -0.02155 0.01636
|
|
201 10F+2 -0.02284 -0.01116 -0.01578 0.01585 -0.01044
|
|
202 10F-2 -0.00025 0.00863 0.02649 0.00740 -0.01955
|
|
203 10F+3 -0.00704 -0.00422 -0.02553 0.01222 0.00330
|
|
204 10F-3 -0.01139 0.00920 0.01518 0.00172 -0.00996
|
|
205 6 H 1S -0.01518 0.01504 0.03790 -0.01488 0.02505
|
|
206 2S 0.19245 -0.32757 -0.39850 0.28933 -0.36819
|
|
207 3S 0.71975 -0.70426 -3.37342 0.64031 -0.57696
|
|
208 4S 0.05495 0.10146 -0.51794 0.61146 -0.49518
|
|
209 5PX -0.02785 0.00856 -0.00315 -0.02224 -0.02592
|
|
210 5PY 0.01952 0.03455 0.02280 -0.03284 0.01314
|
|
211 5PZ -0.00945 0.01521 0.01844 0.00747 -0.03936
|
|
212 6PX 0.25190 0.00656 0.09502 0.19091 0.29524
|
|
213 6PY -0.19566 -0.25066 -0.17745 0.24073 -0.07936
|
|
214 6PZ 0.11998 -0.29023 -0.32783 -0.00262 0.32379
|
|
215 7PX -1.03052 0.30776 1.01733 -0.85229 -0.82614
|
|
216 7PY 0.05334 0.69375 1.53779 -0.12454 -0.12315
|
|
217 7PZ 0.11570 -0.03552 -0.88015 0.08793 -1.35159
|
|
218 8D 0 0.00976 -0.02634 -0.02698 0.01251 0.03879
|
|
219 8D+1 0.02046 -0.00269 -0.02893 0.00688 0.01030
|
|
220 8D-1 0.01967 -0.00133 -0.00405 -0.00811 -0.03571
|
|
221 8D+2 -0.05208 -0.01969 -0.04670 -0.01337 0.00199
|
|
222 8D-2 0.01847 -0.01090 0.01779 -0.03424 -0.03197
|
|
223 9D 0 -0.04670 0.23293 0.21293 -0.15959 -0.54939
|
|
224 9D+1 -0.36191 0.11845 0.46754 -0.14629 -0.11957
|
|
225 9D-1 -0.15172 0.13830 0.32244 0.13020 0.35911
|
|
226 9D+2 0.60198 0.20295 0.49460 0.20994 -0.00618
|
|
227 9D-2 -0.15110 0.01898 -0.32690 0.34474 0.37091
|
|
228 10F 0 -0.00774 0.02072 0.02576 -0.01163 -0.02859
|
|
229 10F+1 -0.02054 0.00108 0.00870 0.00555 -0.00376
|
|
230 10F-1 0.00719 0.01233 0.02203 0.02155 0.01636
|
|
231 10F+2 0.02284 0.01116 0.01578 0.01585 0.01044
|
|
232 10F-2 0.00025 -0.00863 -0.02649 0.00740 0.01955
|
|
233 10F+3 -0.00704 -0.00422 -0.02553 -0.01222 0.00330
|
|
234 10F-3 -0.01139 0.00920 0.01518 -0.00172 -0.00996
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 2.94244 2.97972 3.00700 3.02982 3.08706
|
|
1 1 C 1S 0.00000 0.00000 0.00485 0.03663 -0.03130
|
|
2 2S 0.00000 0.00000 -0.06000 -0.15554 0.04258
|
|
3 3S 0.00000 0.00000 -1.04590 -2.06899 0.24696
|
|
4 4S 0.00000 0.00000 4.20861 7.18620 -2.26779
|
|
5 5S 0.00000 0.00000 1.13440 4.05330 -2.56998
|
|
6 6PX 0.00000 0.00000 0.01176 -0.00760 0.00581
|
|
7 6PY 0.00000 0.00000 -0.02555 0.10732 -0.02216
|
|
8 6PZ 0.00904 0.01664 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.08540 -0.03619 0.03506
|
|
10 7PY 0.00000 0.00000 -0.05469 0.59816 -0.88455
|
|
11 7PZ -0.15308 -0.17337 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.61075 -0.21652 -0.11288
|
|
13 8PY 0.00000 0.00000 0.83137 -0.83586 5.73648
|
|
14 8PZ -0.39196 1.41258 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.62718 0.63771 0.26580
|
|
16 9PY 0.00000 0.00000 0.24801 -0.96845 1.23859
|
|
17 9PZ -0.82098 -0.38574 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01349 0.02281 0.01344
|
|
19 10D+1 -0.04603 -0.00206 0.00000 0.00000 0.00000
|
|
20 10D-1 0.01786 -0.06983 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00234 -0.01630 -0.01095
|
|
22 10D-2 0.00000 0.00000 -0.04851 -0.00081 -0.00223
|
|
23 11D 0 0.00000 0.00000 0.24612 -0.38444 0.03158
|
|
24 11D+1 0.36520 0.22232 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.23342 0.51398 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00624 -0.14503 0.46556
|
|
27 11D-2 0.00000 0.00000 0.36157 0.08594 0.00202
|
|
28 12D 0 0.00000 0.00000 0.13850 -0.94487 0.24691
|
|
29 12D+1 0.79770 -0.59043 0.00000 0.00000 0.00000
|
|
30 12D-1 0.21700 2.61548 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.03763 -0.61526 1.49195
|
|
32 12D-2 0.00000 0.00000 1.66409 -0.43106 -0.65060
|
|
33 13F 0 0.00384 -0.04089 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.02432 0.02861 -0.06428
|
|
35 13F-1 0.00000 0.00000 0.02882 0.00614 -0.00304
|
|
36 13F+2 -0.00358 -0.05301 0.00000 0.00000 0.00000
|
|
37 13F-2 0.03547 0.00901 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.04982 -0.03361 0.01967
|
|
39 13F-3 0.00000 0.00000 -0.01123 0.03521 0.03498
|
|
40 14F 0 -0.03397 0.30633 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.68924 0.34162 0.74995
|
|
42 14F-1 0.00000 0.00000 0.25528 0.26601 -0.19617
|
|
43 14F+2 0.19359 0.46886 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.39400 0.46453 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.33006 0.21151 -0.20357
|
|
46 14F-3 0.00000 0.00000 -0.11426 0.26377 -0.50445
|
|
47 15G 0 0.00000 0.00000 -0.02431 -0.03332 -0.05623
|
|
48 15G+1 -0.00723 -0.04184 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.01550 0.02181 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.06117 0.01313 -0.02397
|
|
51 15G-2 0.00000 0.00000 0.03559 0.07041 0.08257
|
|
52 15G+3 0.04697 -0.08628 0.00000 0.00000 0.00000
|
|
53 15G-3 0.01381 0.01841 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.04018 -0.00729 -0.05435
|
|
55 15G-4 0.00000 0.00000 0.02861 -0.03379 -0.04824
|
|
56 2 S 1S 0.00000 0.00000 -0.00855 0.04340 -0.04823
|
|
57 2S 0.00000 0.00000 -0.00311 0.02520 -0.03217
|
|
58 3S 0.00000 0.00000 -0.08805 0.47404 -0.53475
|
|
59 4S 0.00000 0.00000 -0.15878 2.48064 -2.99893
|
|
60 5S 0.00000 0.00000 -0.30948 -3.23200 4.08214
|
|
61 6S 0.00000 0.00000 -0.44655 -2.42829 4.38025
|
|
62 7PX 0.00000 0.00000 0.03085 -0.00927 0.01164
|
|
63 7PY 0.00000 0.00000 -0.01443 -0.02179 0.00344
|
|
64 7PZ 0.02650 0.01209 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 0.10755 -0.01085 0.00403
|
|
66 8PY 0.00000 0.00000 -0.00442 -0.08277 0.08344
|
|
67 8PZ -0.01656 0.05843 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 -0.47704 0.21686 -0.16350
|
|
69 9PY 0.00000 0.00000 0.11484 0.42412 -0.64138
|
|
70 9PZ 0.00233 -0.25267 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.61005 -0.79127 1.02824
|
|
72 10PY 0.00000 0.00000 -0.15342 -2.03388 4.19394
|
|
73 10PZ -0.66926 1.04911 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.04169 0.11644 0.02724
|
|
75 11PY 0.00000 0.00000 -0.15238 -0.56724 1.08558
|
|
76 11PZ 0.05700 0.13503 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.08183 0.81135 -1.24370
|
|
78 12D+1 -0.93298 -0.06981 0.00000 0.00000 0.00000
|
|
79 12D-1 0.30726 0.80970 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 0.54294 0.79770 -1.34824
|
|
81 12D-2 0.00000 0.00000 0.45142 0.72483 -0.38253
|
|
82 13D 0 0.00000 0.00000 0.16001 0.09797 -0.23948
|
|
83 13D+1 -0.28121 -0.01522 0.00000 0.00000 0.00000
|
|
84 13D-1 0.07163 0.04148 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 -0.30319 0.24127 -0.28225
|
|
86 13D-2 0.00000 0.00000 0.11024 0.31884 0.12502
|
|
87 14D 0 0.00000 0.00000 -0.03865 0.24914 -0.18352
|
|
88 14D+1 -0.22708 0.09049 0.00000 0.00000 0.00000
|
|
89 14D-1 -0.01974 0.26603 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.17229 0.11004 -0.21073
|
|
91 14D-2 0.00000 0.00000 0.27965 0.03345 -0.07258
|
|
92 15F 0 0.50496 -0.35665 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 -0.19892 0.11323 -0.20743
|
|
94 15F-1 0.00000 0.00000 -0.04262 0.29132 -0.54832
|
|
95 15F+2 -0.74532 -0.52867 0.00000 0.00000 0.00000
|
|
96 15F-2 -0.06933 0.04691 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 -0.09198 -0.17772 0.23218
|
|
98 15F-3 0.00000 0.00000 0.24691 1.15218 -0.96826
|
|
99 16F 0 -0.10257 0.19205 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.15241 -0.01099 0.01088
|
|
101 16F-1 0.00000 0.00000 -0.04146 -0.15266 0.18050
|
|
102 16F+2 0.09086 0.23959 0.00000 0.00000 0.00000
|
|
103 16F-2 0.02058 -0.13033 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.14854 0.04916 0.02999
|
|
105 16F-3 0.00000 0.00000 0.07280 -0.26181 0.20428
|
|
106 17G 0 0.00000 0.00000 -0.19407 0.07575 0.00373
|
|
107 17G+1 -0.13962 -0.06075 0.00000 0.00000 0.00000
|
|
108 17G-1 -0.06062 0.03712 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.04152 0.03676 0.09797
|
|
110 17G-2 0.00000 0.00000 0.14260 0.07480 0.19944
|
|
111 17G+3 -0.22409 -0.10082 0.00000 0.00000 0.00000
|
|
112 17G-3 0.05081 0.05197 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.00158 0.01149 -0.07862
|
|
114 17G-4 0.00000 0.00000 -0.08718 0.08898 -0.00506
|
|
115 3 H 1S 0.00000 0.00000 -0.01329 0.01034 0.00817
|
|
116 2S 0.00000 0.00000 -0.32891 0.37148 0.10192
|
|
117 3S 0.00000 0.00000 0.44066 0.63186 -1.74731
|
|
118 4S 0.00000 0.00000 0.28468 -0.37295 -0.07412
|
|
119 5PX 0.00000 0.00000 -0.01918 0.03675 -0.01682
|
|
120 5PY 0.00000 0.00000 0.04157 -0.04760 -0.04160
|
|
121 5PZ 0.01129 -0.00158 0.00000 0.00000 0.00000
|
|
122 6PX 0.00000 0.00000 0.22656 -0.37899 0.15167
|
|
123 6PY 0.00000 0.00000 -0.37150 0.41515 0.32943
|
|
124 6PZ -0.09837 0.03330 0.00000 0.00000 0.00000
|
|
125 7PX 0.00000 0.00000 -0.70560 -0.13126 0.65551
|
|
126 7PY 0.00000 0.00000 0.23892 -1.48450 -0.39020
|
|
127 7PZ 1.42731 0.06350 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00000 0.00000 0.03383 -0.02239 -0.00987
|
|
129 8D+1 0.11653 -0.00560 0.00000 0.00000 0.00000
|
|
130 8D-1 -0.02051 -0.00566 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00000 -0.01740 -0.01367 -0.02920
|
|
132 8D-2 0.00000 0.00000 -0.02835 -0.07345 -0.02101
|
|
133 9D 0 0.00000 0.00000 -0.36903 0.19830 0.15237
|
|
134 9D+1 -1.24355 0.00407 0.00000 0.00000 0.00000
|
|
135 9D-1 0.20409 0.05253 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00000 0.00000 0.19330 0.28450 0.22741
|
|
137 9D-2 0.00000 0.00000 0.16553 0.84429 0.17154
|
|
138 10F 0 -0.01178 -0.00605 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00000 0.00000 0.00148 0.00136 -0.00423
|
|
140 10F-1 0.00000 0.00000 0.00340 0.00457 0.00147
|
|
141 10F+2 -0.01059 0.01042 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00166 0.00388 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.01016 -0.01211 0.02286
|
|
144 10F-3 0.00000 0.00000 0.04554 -0.00911 0.00947
|
|
145 4 H 1S 0.00000 0.00000 0.00647 0.00165 0.00001
|
|
146 2S 0.00000 0.00000 -0.01435 -0.18670 -0.58105
|
|
147 3S 0.00000 0.00000 -0.06368 -2.55995 -1.08736
|
|
148 4S 0.00000 0.00000 -0.52211 0.38379 0.15084
|
|
149 5PX 0.00000 0.00000 0.01223 0.06107 0.00320
|
|
150 5PY 0.00000 0.00000 0.04429 0.00776 -0.01523
|
|
151 5PZ 0.05401 0.01252 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 0.00000 -0.11175 -0.64546 -0.24581
|
|
153 6PY 0.00000 0.00000 -0.37731 -0.00058 0.18344
|
|
154 6PZ -0.51233 -0.09093 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 0.19324 -0.90293 -0.21072
|
|
156 7PY 0.00000 0.00000 1.29566 -0.15713 -0.74212
|
|
157 7PZ 0.94901 -0.51852 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00000 0.00000 -0.05046 -0.02521 -0.00296
|
|
159 8D+1 -0.02479 -0.00619 0.00000 0.00000 0.00000
|
|
160 8D-1 0.04993 -0.00632 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00000 0.00000 -0.05589 -0.01217 -0.01284
|
|
162 8D-2 0.00000 0.00000 -0.04314 0.03450 0.06542
|
|
163 9D 0 0.00000 0.00000 0.53343 0.40908 0.09651
|
|
164 9D+1 0.29177 -0.02316 0.00000 0.00000 0.00000
|
|
165 9D-1 -0.51381 0.06480 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 0.00000 0.64213 -0.16593 0.01467
|
|
167 9D-2 0.00000 0.00000 0.58433 -0.26793 -0.71335
|
|
168 10F 0 -0.00708 0.02129 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 0.00231 0.01508 0.00716
|
|
170 10F-1 0.00000 0.00000 -0.01064 0.00352 0.00883
|
|
171 10F+2 0.01798 -0.00174 0.00000 0.00000 0.00000
|
|
172 10F-2 -0.01400 -0.00086 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 0.02540 -0.02741 -0.00674
|
|
174 10F-3 0.00000 0.00000 0.01768 0.01118 -0.02580
|
|
175 5 H 1S -0.01096 0.01656 0.01969 0.01619 0.00290
|
|
176 2S 0.02117 -0.48368 -0.59670 -0.08732 -0.59636
|
|
177 3S -0.12601 -1.50611 -1.75782 -1.87614 0.08875
|
|
178 4S 0.51412 0.11706 0.00052 -0.34525 -0.06188
|
|
179 5PX -0.01478 0.01233 0.02058 -0.02276 -0.00407
|
|
180 5PY -0.04058 -0.05239 -0.04622 0.01695 0.00545
|
|
181 5PZ 0.00523 0.01690 -0.00289 -0.01567 0.00684
|
|
182 6PX 0.16085 -0.03992 -0.07405 0.25676 0.14940
|
|
183 6PY 0.33041 0.50353 0.45200 -0.04751 0.04736
|
|
184 6PZ -0.05869 -0.00502 0.19607 0.23074 0.13965
|
|
185 7PX -0.54479 0.76839 0.54224 -0.11362 -0.42524
|
|
186 7PY -0.10692 -1.27038 -0.48084 0.37620 -0.40670
|
|
187 7PZ 0.11786 0.80145 0.77140 0.85140 -0.00859
|
|
188 8D 0 -0.00189 0.03058 -0.00307 0.00186 -0.00571
|
|
189 8D+1 -0.01627 -0.01206 0.01184 0.00399 -0.00929
|
|
190 8D-1 0.00660 -0.04680 -0.03179 -0.00404 -0.02861
|
|
191 8D+2 -0.00752 0.05890 0.02313 -0.01584 -0.01497
|
|
192 8D-2 -0.02678 -0.01751 -0.01635 -0.04397 -0.04906
|
|
193 9D 0 0.01488 -0.45530 -0.10571 -0.20195 -0.05936
|
|
194 9D+1 0.23832 -0.02360 -0.27614 -0.11815 0.06998
|
|
195 9D-1 -0.19851 0.48411 0.23214 -0.09611 0.32384
|
|
196 9D+2 0.16909 -0.67371 -0.24910 0.18132 0.14557
|
|
197 9D-2 0.23398 0.18987 0.11328 0.41444 0.55892
|
|
198 10F 0 0.00252 0.01304 0.00636 0.02016 0.01464
|
|
199 10F+1 -0.00644 0.01252 0.01922 0.00495 -0.00007
|
|
200 10F-1 0.01704 -0.00781 -0.00631 0.01739 -0.01707
|
|
201 10F+2 -0.01711 0.02728 -0.00111 -0.00056 0.00275
|
|
202 10F-2 -0.00215 -0.01468 -0.00288 0.00540 -0.02056
|
|
203 10F+3 -0.00708 0.00619 0.00582 0.00046 0.00039
|
|
204 10F-3 -0.00453 0.00256 0.00792 -0.00797 -0.02121
|
|
205 6 H 1S 0.01096 -0.01656 0.01969 0.01619 0.00290
|
|
206 2S -0.02117 0.48368 -0.59670 -0.08732 -0.59636
|
|
207 3S 0.12601 1.50611 -1.75782 -1.87614 0.08875
|
|
208 4S -0.51412 -0.11706 0.00052 -0.34525 -0.06188
|
|
209 5PX 0.01478 -0.01233 0.02058 -0.02276 -0.00407
|
|
210 5PY 0.04058 0.05239 -0.04622 0.01695 0.00545
|
|
211 5PZ 0.00523 0.01690 0.00289 0.01567 -0.00684
|
|
212 6PX -0.16085 0.03992 -0.07405 0.25676 0.14940
|
|
213 6PY -0.33041 -0.50353 0.45200 -0.04751 0.04736
|
|
214 6PZ -0.05869 -0.00502 -0.19607 -0.23074 -0.13965
|
|
215 7PX 0.54479 -0.76839 0.54224 -0.11362 -0.42524
|
|
216 7PY 0.10692 1.27038 -0.48084 0.37620 -0.40670
|
|
217 7PZ 0.11786 0.80145 -0.77140 -0.85140 0.00859
|
|
218 8D 0 0.00189 -0.03058 -0.00307 0.00186 -0.00571
|
|
219 8D+1 -0.01627 -0.01206 -0.01184 -0.00399 0.00929
|
|
220 8D-1 0.00660 -0.04680 0.03179 0.00404 0.02861
|
|
221 8D+2 0.00752 -0.05890 0.02313 -0.01584 -0.01497
|
|
222 8D-2 0.02678 0.01751 -0.01635 -0.04397 -0.04906
|
|
223 9D 0 -0.01488 0.45530 -0.10571 -0.20195 -0.05936
|
|
224 9D+1 0.23832 -0.02360 0.27614 0.11815 -0.06998
|
|
225 9D-1 -0.19851 0.48411 -0.23214 0.09611 -0.32384
|
|
226 9D+2 -0.16909 0.67371 -0.24910 0.18132 0.14557
|
|
227 9D-2 -0.23398 -0.18987 0.11328 0.41444 0.55892
|
|
228 10F 0 0.00252 0.01304 -0.00636 -0.02016 -0.01464
|
|
229 10F+1 0.00644 -0.01252 0.01922 0.00495 -0.00007
|
|
230 10F-1 -0.01704 0.00781 -0.00631 0.01739 -0.01707
|
|
231 10F+2 -0.01711 0.02728 0.00111 0.00056 -0.00275
|
|
232 10F-2 -0.00215 -0.01468 0.00288 -0.00540 0.02056
|
|
233 10F+3 0.00708 -0.00619 0.00582 0.00046 0.00039
|
|
234 10F-3 0.00453 -0.00256 0.00792 -0.00797 -0.02121
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 3.09240 3.24178 3.28191 3.29528 3.30479
|
|
1 1 C 1S 0.00000 -0.00165 0.00000 0.00690 0.00000
|
|
2 2S 0.00000 0.00844 0.00000 -0.04197 0.00000
|
|
3 3S 0.00000 -0.13236 0.00000 -0.35305 0.00000
|
|
4 4S 0.00000 1.29295 0.00000 0.69501 0.00000
|
|
5 5S 0.00000 0.48132 0.00000 0.92065 0.00000
|
|
6 6PX 0.00000 0.01610 0.00000 0.06971 0.00000
|
|
7 6PY 0.00000 0.01090 0.00000 -0.03696 0.00000
|
|
8 6PZ 0.00678 0.00000 0.04579 0.00000 0.06030
|
|
9 7PX 0.00000 -0.31926 0.00000 -0.89355 0.00000
|
|
10 7PY 0.00000 0.37093 0.00000 -0.11883 0.00000
|
|
11 7PZ -0.04430 0.00000 -0.73998 0.00000 -0.64763
|
|
12 8PX 0.00000 3.13506 0.00000 5.81806 0.00000
|
|
13 8PY 0.00000 -0.44256 0.00000 -0.98751 0.00000
|
|
14 8PZ 0.14818 0.00000 4.49510 0.00000 5.32237
|
|
15 9PX 0.00000 0.12383 0.00000 0.79298 0.00000
|
|
16 9PY 0.00000 0.10826 0.00000 -0.34884 0.00000
|
|
17 9PZ -0.05189 0.00000 0.72011 0.00000 0.74539
|
|
18 10D 0 0.00000 -0.01572 0.00000 -0.02062 0.00000
|
|
19 10D+1 0.00114 0.00000 -0.01832 0.00000 -0.01299
|
|
20 10D-1 -0.00168 0.00000 -0.01414 0.00000 0.00205
|
|
21 10D+2 0.00000 0.02839 0.00000 -0.00528 0.00000
|
|
22 10D-2 0.00000 -0.01077 0.00000 0.00205 0.00000
|
|
23 11D 0 0.00000 0.02008 0.00000 0.10042 0.00000
|
|
24 11D+1 -0.02517 0.00000 0.07436 0.00000 -0.07815
|
|
25 11D-1 0.00498 0.00000 -0.05700 0.00000 -0.13684
|
|
26 11D+2 0.00000 -0.45351 0.00000 0.31715 0.00000
|
|
27 11D-2 0.00000 -0.15914 0.00000 -0.12617 0.00000
|
|
28 12D 0 0.00000 0.17593 0.00000 1.14553 0.00000
|
|
29 12D+1 -0.07223 0.00000 0.67077 0.00000 0.73685
|
|
30 12D-1 0.12157 0.00000 0.91086 0.00000 1.11242
|
|
31 12D+2 0.00000 -1.23139 0.00000 -0.52409 0.00000
|
|
32 12D-2 0.00000 0.69951 0.00000 1.20469 0.00000
|
|
33 13F 0 0.04940 0.00000 -0.03588 0.00000 0.00375
|
|
34 13F+1 0.00000 -0.02853 0.00000 0.01360 0.00000
|
|
35 13F-1 0.00000 0.01101 0.00000 -0.04558 0.00000
|
|
36 13F+2 -0.04423 0.00000 0.01503 0.00000 -0.03268
|
|
37 13F-2 -0.00845 0.00000 -0.03007 0.00000 -0.03900
|
|
38 13F+3 0.00000 0.01969 0.00000 -0.03831 0.00000
|
|
39 13F-3 0.00000 0.02858 0.00000 0.00565 0.00000
|
|
40 14F 0 0.44282 0.00000 1.88840 0.00000 -0.35120
|
|
41 14F+1 0.00000 0.69636 0.00000 0.20306 0.00000
|
|
42 14F-1 0.00000 -0.20667 0.00000 -0.08298 0.00000
|
|
43 14F+2 -0.19464 0.00000 -0.42499 0.00000 1.90531
|
|
44 14F-2 -0.02151 0.00000 -0.14780 0.00000 0.10667
|
|
45 14F+3 0.00000 0.02280 0.00000 1.30497 0.00000
|
|
46 14F-3 0.00000 -0.29046 0.00000 0.54687 0.00000
|
|
47 15G 0 0.00000 -0.04456 0.00000 -0.08520 0.00000
|
|
48 15G+1 0.00033 0.00000 0.14380 0.00000 0.20364
|
|
49 15G-1 0.12484 0.00000 0.12423 0.00000 -0.02993
|
|
50 15G+2 0.00000 0.02659 0.00000 0.21606 0.00000
|
|
51 15G-2 0.00000 0.01965 0.00000 0.01537 0.00000
|
|
52 15G+3 0.02609 0.00000 0.01474 0.00000 -0.02706
|
|
53 15G-3 -0.13264 0.00000 -0.07365 0.00000 0.11725
|
|
54 15G+4 0.00000 -0.05881 0.00000 -0.06197 0.00000
|
|
55 15G-4 0.00000 -0.01409 0.00000 0.04263 0.00000
|
|
56 2 S 1S 0.00000 0.03288 0.00000 0.00038 0.00000
|
|
57 2S 0.00000 -0.01064 0.00000 0.00547 0.00000
|
|
58 3S 0.00000 0.33832 0.00000 0.01968 0.00000
|
|
59 4S 0.00000 1.70159 0.00000 0.70413 0.00000
|
|
60 5S 0.00000 -2.15319 0.00000 -1.91058 0.00000
|
|
61 6S 0.00000 -2.68102 0.00000 -1.14564 0.00000
|
|
62 7PX 0.00000 -0.01117 0.00000 0.03979 0.00000
|
|
63 7PY 0.00000 -0.07059 0.00000 0.00850 0.00000
|
|
64 7PZ 0.00085 0.00000 -0.01555 0.00000 -0.01115
|
|
65 8PX 0.00000 0.02031 0.00000 0.05490 0.00000
|
|
66 8PY 0.00000 -0.07871 0.00000 0.01028 0.00000
|
|
67 8PZ -0.00107 0.00000 -0.00321 0.00000 0.00112
|
|
68 9PX 0.00000 0.21484 0.00000 -0.27534 0.00000
|
|
69 9PY 0.00000 0.70723 0.00000 -0.02975 0.00000
|
|
70 9PZ -0.01151 0.00000 0.04910 0.00000 -0.00668
|
|
71 10PX 0.00000 -2.04198 0.00000 -1.00670 0.00000
|
|
72 10PY 0.00000 -1.90947 0.00000 -0.15859 0.00000
|
|
73 10PZ 0.05611 0.00000 0.18608 0.00000 0.35443
|
|
74 11PX 0.00000 -0.43652 0.00000 -0.03891 0.00000
|
|
75 11PY 0.00000 -0.58430 0.00000 -0.15391 0.00000
|
|
76 11PZ 0.04490 0.00000 -0.08535 0.00000 0.00571
|
|
77 12D 0 0.00000 0.98962 0.00000 0.04288 0.00000
|
|
78 12D+1 0.02417 0.00000 0.06758 0.00000 0.18656
|
|
79 12D-1 0.10514 0.00000 -0.28878 0.00000 0.16553
|
|
80 12D+2 0.00000 0.09162 0.00000 0.12616 0.00000
|
|
81 12D-2 0.00000 -0.73572 0.00000 0.39892 0.00000
|
|
82 13D 0 0.00000 -0.18328 0.00000 0.56009 0.00000
|
|
83 13D+1 0.02230 0.00000 0.14412 0.00000 -0.06020
|
|
84 13D-1 -0.00831 0.00000 0.41224 0.00000 0.24967
|
|
85 13D+2 0.00000 -0.74122 0.00000 -0.37943 0.00000
|
|
86 13D-2 0.00000 0.19463 0.00000 0.46268 0.00000
|
|
87 14D 0 0.00000 0.24781 0.00000 -0.27609 0.00000
|
|
88 14D+1 -0.04497 0.00000 -0.09104 0.00000 0.10679
|
|
89 14D-1 0.02371 0.00000 -0.28390 0.00000 -0.12466
|
|
90 14D+2 0.00000 0.37446 0.00000 0.16971 0.00000
|
|
91 14D-2 0.00000 -0.32987 0.00000 -0.17461 0.00000
|
|
92 15F 0 -0.01139 0.00000 -0.23765 0.00000 -0.18818
|
|
93 15F+1 0.00000 0.17672 0.00000 0.02990 0.00000
|
|
94 15F-1 0.00000 0.25342 0.00000 -0.17424 0.00000
|
|
95 15F+2 -0.06448 0.00000 0.09993 0.00000 -0.11562
|
|
96 15F-2 0.07007 0.00000 -0.24165 0.00000 -0.03947
|
|
97 15F+3 0.00000 -0.34211 0.00000 -0.24176 0.00000
|
|
98 15F-3 0.00000 -0.31652 0.00000 0.49390 0.00000
|
|
99 16F 0 0.04096 0.00000 0.17525 0.00000 0.04090
|
|
100 16F+1 0.00000 0.00998 0.00000 0.05413 0.00000
|
|
101 16F-1 0.00000 0.10496 0.00000 0.14400 0.00000
|
|
102 16F+2 -0.00885 0.00000 0.08416 0.00000 0.12589
|
|
103 16F-2 0.00411 0.00000 0.05723 0.00000 0.25925
|
|
104 16F+3 0.00000 0.15331 0.00000 0.06386 0.00000
|
|
105 16F-3 0.00000 0.07280 0.00000 -0.10579 0.00000
|
|
106 17G 0 0.00000 0.00870 0.00000 -0.20141 0.00000
|
|
107 17G+1 -0.02639 0.00000 -0.01738 0.00000 -0.24694
|
|
108 17G-1 -0.05621 0.00000 0.37073 0.00000 -0.24726
|
|
109 17G+2 0.00000 -0.13675 0.00000 -0.11569 0.00000
|
|
110 17G-2 0.00000 0.12322 0.00000 0.15801 0.00000
|
|
111 17G+3 0.06383 0.00000 -0.23266 0.00000 -0.07639
|
|
112 17G-3 0.05364 0.00000 -0.33380 0.00000 0.24531
|
|
113 17G+4 0.00000 -0.05266 0.00000 0.05076 0.00000
|
|
114 17G-4 0.00000 -0.03549 0.00000 -0.03123 0.00000
|
|
115 3 H 1S 0.00000 -0.00679 0.00000 -0.00412 0.00000
|
|
116 2S 0.00000 -0.30351 0.00000 -0.09828 0.00000
|
|
117 3S 0.00000 3.02065 0.00000 1.83031 0.00000
|
|
118 4S 0.00000 0.30273 0.00000 0.09376 0.00000
|
|
119 5PX 0.00000 0.01709 0.00000 0.01593 0.00000
|
|
120 5PY 0.00000 0.01424 0.00000 0.00471 0.00000
|
|
121 5PZ -0.00695 0.00000 0.00176 0.00000 -0.00830
|
|
122 6PX 0.00000 -0.18287 0.00000 -0.12556 0.00000
|
|
123 6PY 0.00000 -0.07690 0.00000 -0.06273 0.00000
|
|
124 6PZ 0.08684 0.00000 -0.02021 0.00000 0.06650
|
|
125 7PX 0.00000 -1.09578 0.00000 -1.20918 0.00000
|
|
126 7PY 0.00000 1.44429 0.00000 -0.21177 0.00000
|
|
127 7PZ -0.06757 0.00000 -0.26738 0.00000 -0.29406
|
|
128 8D 0 0.00000 0.00088 0.00000 0.01434 0.00000
|
|
129 8D+1 0.00646 0.00000 -0.01827 0.00000 -0.01181
|
|
130 8D-1 0.01061 0.00000 -0.03144 0.00000 0.03267
|
|
131 8D+2 0.00000 0.02956 0.00000 -0.01611 0.00000
|
|
132 8D-2 0.00000 0.05831 0.00000 -0.01214 0.00000
|
|
133 9D 0 0.00000 -0.12602 0.00000 -0.24251 0.00000
|
|
134 9D+1 -0.04297 0.00000 0.22920 0.00000 0.16302
|
|
135 9D-1 -0.12414 0.00000 0.30577 0.00000 -0.33507
|
|
136 9D+2 0.00000 -0.18692 0.00000 0.39917 0.00000
|
|
137 9D-2 0.00000 -0.76892 0.00000 0.13188 0.00000
|
|
138 10F 0 0.00394 0.00000 -0.00022 0.00000 -0.02150
|
|
139 10F+1 0.00000 0.01939 0.00000 0.00976 0.00000
|
|
140 10F-1 0.00000 0.00167 0.00000 0.00830 0.00000
|
|
141 10F+2 -0.00795 0.00000 -0.00144 0.00000 -0.02249
|
|
142 10F-2 0.00022 0.00000 0.01111 0.00000 -0.03034
|
|
143 10F+3 0.00000 -0.02683 0.00000 -0.02749 0.00000
|
|
144 10F-3 0.00000 0.01978 0.00000 0.00477 0.00000
|
|
145 4 H 1S 0.00000 0.01111 0.00000 0.00026 0.00000
|
|
146 2S 0.00000 0.19531 0.00000 1.17808 0.00000
|
|
147 3S 0.00000 2.78623 0.00000 3.18651 0.00000
|
|
148 4S 0.00000 -0.17764 0.00000 0.12404 0.00000
|
|
149 5PX 0.00000 -0.03171 0.00000 0.01467 0.00000
|
|
150 5PY 0.00000 -0.01016 0.00000 0.08455 0.00000
|
|
151 5PZ 0.02296 0.00000 -0.06661 0.00000 0.12337
|
|
152 6PX 0.00000 0.38930 0.00000 0.19951 0.00000
|
|
153 6PY 0.00000 0.06430 0.00000 -0.96078 0.00000
|
|
154 6PZ -0.10164 0.00000 0.62923 0.00000 -1.16664
|
|
155 7PX 0.00000 0.34963 0.00000 0.28798 0.00000
|
|
156 7PY 0.00000 -0.77999 0.00000 -0.14340 0.00000
|
|
157 7PZ 0.84847 0.00000 -0.33667 0.00000 -1.28293
|
|
158 8D 0 0.00000 -0.05630 0.00000 -0.02528 0.00000
|
|
159 8D+1 -0.07429 0.00000 0.02959 0.00000 0.05131
|
|
160 8D-1 -0.00997 0.00000 0.01838 0.00000 -0.04705
|
|
161 8D+2 0.00000 0.03744 0.00000 0.06233 0.00000
|
|
162 8D-2 0.00000 0.03148 0.00000 -0.02248 0.00000
|
|
163 9D 0 0.00000 0.49219 0.00000 0.18081 0.00000
|
|
164 9D+1 1.04217 0.00000 -0.04819 0.00000 -1.37365
|
|
165 9D-1 0.02618 0.00000 -0.28901 0.00000 0.71836
|
|
166 9D+2 0.00000 -0.35258 0.00000 -0.79126 0.00000
|
|
167 9D-2 0.00000 -0.51318 0.00000 -0.24863 0.00000
|
|
168 10F 0 -0.02248 0.00000 0.00562 0.00000 0.06017
|
|
169 10F+1 0.00000 0.00577 0.00000 0.05014 0.00000
|
|
170 10F-1 0.00000 0.00451 0.00000 0.03196 0.00000
|
|
171 10F+2 0.00800 0.00000 0.01740 0.00000 -0.06114
|
|
172 10F-2 -0.02382 0.00000 -0.00429 0.00000 0.04296
|
|
173 10F+3 0.00000 -0.00734 0.00000 -0.04239 0.00000
|
|
174 10F-3 0.00000 -0.01394 0.00000 0.00102 0.00000
|
|
175 5 H 1S 0.00038 0.00437 0.00345 0.00823 0.00529
|
|
176 2S -0.04200 -0.47304 -0.77847 -0.42254 -0.74637
|
|
177 3S -0.04894 -0.82772 -2.22934 -1.99195 -2.90336
|
|
178 4S 0.03155 0.02234 -0.12156 -0.08499 -0.16644
|
|
179 5PX 0.01706 0.02337 -0.08975 0.04629 0.05910
|
|
180 5PY -0.00333 -0.05228 -0.05475 -0.03830 -0.05755
|
|
181 5PZ -0.00656 -0.00302 0.06209 -0.00704 -0.01582
|
|
182 6PX -0.05536 -0.18303 0.95978 -0.35443 -0.45796
|
|
183 6PY 0.04716 0.52885 0.62789 0.41094 0.67013
|
|
184 6PZ 0.03662 0.09206 -0.36400 0.21882 0.37011
|
|
185 7PX 0.83236 0.20553 0.70218 -0.77868 0.21218
|
|
186 7PY 0.02539 -0.53810 0.36647 0.80970 0.63338
|
|
187 7PZ -0.48104 0.52025 -0.24818 0.41387 0.26718
|
|
188 8D 0 -0.05870 0.01244 -0.05166 -0.00713 -0.04876
|
|
189 8D+1 0.03483 0.02478 -0.03270 -0.07786 -0.03875
|
|
190 8D-1 0.00024 -0.02701 -0.02548 0.02247 0.00425
|
|
191 8D+2 0.03560 -0.04065 -0.00526 -0.01794 0.00034
|
|
192 8D-2 0.00341 -0.00568 0.02346 -0.00577 -0.00539
|
|
193 9D 0 0.83905 -0.23067 1.07134 -0.08488 0.41583
|
|
194 9D+1 -0.52015 -0.27016 -0.01611 1.06169 0.56676
|
|
195 9D-1 0.02174 0.19984 0.07888 -0.58267 -0.44914
|
|
196 9D+2 -0.47355 0.44639 -0.08137 0.51353 0.29004
|
|
197 9D-2 -0.14967 0.01190 -0.61940 0.03909 -0.01795
|
|
198 10F 0 -0.01895 0.00506 -0.06004 0.01622 -0.00424
|
|
199 10F+1 -0.00115 -0.00570 -0.02633 -0.02939 -0.04505
|
|
200 10F-1 -0.01830 -0.00052 -0.03088 0.02622 0.00860
|
|
201 10F+2 0.01643 -0.00209 0.01319 -0.05308 -0.02285
|
|
202 10F-2 0.01631 -0.00545 0.03143 -0.00461 0.00880
|
|
203 10F+3 -0.01120 0.00784 0.00601 -0.00248 -0.01088
|
|
204 10F-3 0.01188 -0.00640 0.00951 -0.02010 -0.02513
|
|
205 6 H 1S -0.00038 0.00437 -0.00345 0.00823 -0.00529
|
|
206 2S 0.04200 -0.47304 0.77847 -0.42254 0.74637
|
|
207 3S 0.04894 -0.82772 2.22934 -1.99195 2.90336
|
|
208 4S -0.03155 0.02234 0.12156 -0.08499 0.16644
|
|
209 5PX -0.01706 0.02337 0.08975 0.04629 -0.05910
|
|
210 5PY 0.00333 -0.05228 0.05475 -0.03830 0.05755
|
|
211 5PZ -0.00656 0.00302 0.06209 0.00704 -0.01582
|
|
212 6PX 0.05536 -0.18303 -0.95978 -0.35443 0.45796
|
|
213 6PY -0.04716 0.52885 -0.62789 0.41094 -0.67013
|
|
214 6PZ 0.03662 -0.09206 -0.36400 -0.21882 0.37011
|
|
215 7PX -0.83236 0.20553 -0.70218 -0.77868 -0.21218
|
|
216 7PY -0.02539 -0.53810 -0.36647 0.80970 -0.63338
|
|
217 7PZ -0.48104 -0.52025 -0.24818 -0.41387 0.26718
|
|
218 8D 0 0.05870 0.01244 0.05166 -0.00713 0.04876
|
|
219 8D+1 0.03483 -0.02478 -0.03270 0.07786 -0.03875
|
|
220 8D-1 0.00024 0.02701 -0.02548 -0.02247 0.00425
|
|
221 8D+2 -0.03560 -0.04065 0.00526 -0.01794 -0.00034
|
|
222 8D-2 -0.00341 -0.00568 -0.02346 -0.00577 0.00539
|
|
223 9D 0 -0.83905 -0.23067 -1.07134 -0.08488 -0.41583
|
|
224 9D+1 -0.52015 0.27016 -0.01611 -1.06169 0.56676
|
|
225 9D-1 0.02174 -0.19984 0.07888 0.58267 -0.44914
|
|
226 9D+2 0.47355 0.44639 0.08137 0.51353 -0.29004
|
|
227 9D-2 0.14967 0.01190 0.61940 0.03909 0.01795
|
|
228 10F 0 -0.01895 -0.00506 -0.06004 -0.01622 -0.00424
|
|
229 10F+1 0.00115 -0.00570 0.02633 -0.02939 0.04505
|
|
230 10F-1 0.01830 -0.00052 0.03088 0.02622 -0.00860
|
|
231 10F+2 0.01643 0.00209 0.01319 0.05308 -0.02285
|
|
232 10F-2 0.01631 0.00545 0.03143 0.00461 0.00880
|
|
233 10F+3 0.01120 0.00784 -0.00601 -0.00248 0.01088
|
|
234 10F-3 -0.01188 -0.00640 -0.00951 -0.02010 0.02513
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 3.35459 3.39997 3.42879 3.47146 3.47985
|
|
1 1 C 1S 0.01275 0.01317 0.00000 0.00000 0.01331
|
|
2 2S -0.09153 -0.15958 0.00000 0.00000 -0.20082
|
|
3 3S -1.76503 -2.96896 0.00000 0.00000 -3.68230
|
|
4 4S 6.21730 9.89016 0.00000 0.00000 11.78193
|
|
5 5S 0.47758 3.52662 0.00000 0.00000 4.70842
|
|
6 6PX 0.00804 -0.01828 0.00000 0.00000 -0.01345
|
|
7 6PY 0.08697 -0.00722 0.00000 0.00000 -0.02471
|
|
8 6PZ 0.00000 0.00000 0.02863 0.00007 0.00000
|
|
9 7PX -0.23862 0.23074 0.00000 0.00000 0.01216
|
|
10 7PY 0.03361 0.21457 0.00000 0.00000 0.03551
|
|
11 7PZ 0.00000 0.00000 -0.53976 -1.14352 0.00000
|
|
12 8PX 0.95110 -0.72332 0.00000 0.00000 -1.91793
|
|
13 8PY 3.06170 0.49904 0.00000 0.00000 1.34742
|
|
14 8PZ 0.00000 0.00000 1.13438 -0.85807 0.00000
|
|
15 9PX -0.06247 0.33769 0.00000 0.00000 -0.52933
|
|
16 9PY 0.34306 -0.04805 0.00000 0.00000 -0.23993
|
|
17 9PZ 0.00000 0.00000 -0.12001 0.26756 0.00000
|
|
18 10D 0 -0.01119 -0.02708 0.00000 0.00000 -0.01904
|
|
19 10D+1 0.00000 0.00000 -0.00517 0.00040 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01238 -0.02038 0.00000
|
|
21 10D+2 0.01304 -0.05292 0.00000 0.00000 -0.04492
|
|
22 10D-2 -0.02229 -0.01307 0.00000 0.00000 -0.01824
|
|
23 11D 0 0.11132 0.46904 0.00000 0.00000 0.52810
|
|
24 11D+1 0.00000 0.00000 0.07797 0.08126 0.00000
|
|
25 11D-1 0.00000 0.00000 0.14592 0.32836 0.00000
|
|
26 11D+2 -0.32093 0.82500 0.00000 0.00000 0.86553
|
|
27 11D-2 0.05575 0.08957 0.00000 0.00000 0.16451
|
|
28 12D 0 0.43001 -0.01020 0.00000 0.00000 0.08000
|
|
29 12D+1 0.00000 0.00000 0.25080 0.24608 0.00000
|
|
30 12D-1 0.00000 0.00000 0.46657 0.30979 0.00000
|
|
31 12D+2 -0.12254 0.63379 0.00000 0.00000 0.76746
|
|
32 12D-2 0.76895 -0.11394 0.00000 0.00000 -0.05149
|
|
33 13F 0 0.00000 0.00000 0.00354 0.01227 0.00000
|
|
34 13F+1 0.03336 0.04287 0.00000 0.00000 0.03262
|
|
35 13F-1 0.02453 0.00093 0.00000 0.00000 -0.00335
|
|
36 13F+2 0.00000 0.00000 -0.01173 0.00719 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.02009 -0.05391 0.00000
|
|
38 13F+3 0.00830 0.01169 0.00000 0.00000 0.00705
|
|
39 13F-3 0.02260 -0.01836 0.00000 0.00000 -0.01037
|
|
40 14F 0 0.00000 0.00000 -0.42446 -0.76245 0.00000
|
|
41 14F+1 -0.05521 0.68763 0.00000 0.00000 0.99963
|
|
42 14F-1 0.44152 0.61908 0.00000 0.00000 0.78486
|
|
43 14F+2 0.00000 0.00000 0.58596 -0.24746 0.00000
|
|
44 14F-2 0.00000 0.00000 0.09098 0.35387 0.00000
|
|
45 14F+3 -0.35560 -0.67793 0.00000 0.00000 -0.91328
|
|
46 14F-3 0.48150 0.55006 0.00000 0.00000 0.59761
|
|
47 15G 0 -0.02349 0.02250 0.00000 0.00000 0.03113
|
|
48 15G+1 0.00000 0.00000 0.07007 0.00021 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.01257 -0.01945 0.00000
|
|
50 15G+2 -0.03168 -0.03414 0.00000 0.00000 -0.05793
|
|
51 15G-2 0.10804 0.06704 0.00000 0.00000 0.10029
|
|
52 15G+3 0.00000 0.00000 0.00084 -0.00597 0.00000
|
|
53 15G-3 0.00000 0.00000 0.06109 0.01531 0.00000
|
|
54 15G+4 -0.02127 0.04306 0.00000 0.00000 0.03253
|
|
55 15G-4 -0.04992 -0.04688 0.00000 0.00000 -0.06710
|
|
56 2 S 1S -0.00967 -0.00177 0.00000 0.00000 0.01610
|
|
57 2S 0.00428 0.00011 0.00000 0.00000 0.01587
|
|
58 3S -0.08942 -0.03044 0.00000 0.00000 0.21514
|
|
59 4S 0.01922 -0.82224 0.00000 0.00000 2.68200
|
|
60 5S -0.69120 2.76932 0.00000 0.00000 -5.61545
|
|
61 6S -0.74531 0.57596 0.00000 0.00000 -5.15330
|
|
62 7PX 0.03614 -0.07738 0.00000 0.00000 0.11320
|
|
63 7PY 0.01850 0.00721 0.00000 0.00000 -0.00979
|
|
64 7PZ 0.00000 0.00000 -0.00866 0.00058 0.00000
|
|
65 8PX 0.03815 -0.10643 0.00000 0.00000 0.13746
|
|
66 8PY 0.03078 0.01910 0.00000 0.00000 -0.00606
|
|
67 8PZ 0.00000 0.00000 -0.00499 -0.00210 0.00000
|
|
68 9PX -0.19194 0.35809 0.00000 0.00000 -0.33649
|
|
69 9PY -0.07235 0.16873 0.00000 0.00000 0.21303
|
|
70 9PZ 0.00000 0.00000 0.04310 0.03821 0.00000
|
|
71 10PX -1.09810 3.10255 0.00000 0.00000 -5.61234
|
|
72 10PY 0.07743 -1.84516 0.00000 0.00000 -0.66543
|
|
73 10PZ 0.00000 0.00000 0.01784 -0.10182 0.00000
|
|
74 11PX -0.27337 0.37176 0.00000 0.00000 -0.75836
|
|
75 11PY -0.04370 -0.45301 0.00000 0.00000 -0.63907
|
|
76 11PZ 0.00000 0.00000 0.00882 -0.11071 0.00000
|
|
77 12D 0 -0.07634 0.01158 0.00000 0.00000 1.34928
|
|
78 12D+1 0.00000 0.00000 -0.59140 0.27426 0.00000
|
|
79 12D-1 0.00000 0.00000 0.10613 -0.41783 0.00000
|
|
80 12D+2 -0.39863 1.35481 0.00000 0.00000 -1.12032
|
|
81 12D-2 -0.39221 -0.80159 0.00000 0.00000 0.23461
|
|
82 13D 0 0.80031 -1.00833 0.00000 0.00000 0.87914
|
|
83 13D+1 0.00000 0.00000 1.18634 -0.73501 0.00000
|
|
84 13D-1 0.00000 0.00000 -0.04700 0.50724 0.00000
|
|
85 13D+2 -0.01992 1.13297 0.00000 0.00000 -1.42110
|
|
86 13D-2 0.32494 0.23414 0.00000 0.00000 0.20096
|
|
87 14D 0 -0.55392 0.64660 0.00000 0.00000 -0.05798
|
|
88 14D+1 0.00000 0.00000 -1.03700 0.66491 0.00000
|
|
89 14D-1 0.00000 0.00000 0.07179 -0.47008 0.00000
|
|
90 14D+2 -0.18544 -0.20386 0.00000 0.00000 0.39486
|
|
91 14D-2 -0.34031 -0.43435 0.00000 0.00000 -0.00415
|
|
92 15F 0 0.00000 0.00000 -0.13702 0.16239 0.00000
|
|
93 15F+1 0.10670 -0.52539 0.00000 0.00000 0.87973
|
|
94 15F-1 0.26827 0.23390 0.00000 0.00000 0.18963
|
|
95 15F+2 0.00000 0.00000 0.05951 0.01505 0.00000
|
|
96 15F-2 0.00000 0.00000 0.23046 0.26873 0.00000
|
|
97 15F+3 -0.04674 0.43617 0.00000 0.00000 -0.83914
|
|
98 15F-3 0.03227 -0.16064 0.00000 0.00000 0.26534
|
|
99 16F 0 0.00000 0.00000 0.29952 -0.07665 0.00000
|
|
100 16F+1 0.08923 0.45239 0.00000 0.00000 -0.45567
|
|
101 16F-1 -0.42710 0.13626 0.00000 0.00000 -0.03994
|
|
102 16F+2 0.00000 0.00000 -0.23928 0.21289 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.45661 -0.48201 0.00000
|
|
104 16F+3 0.09373 0.12256 0.00000 0.00000 0.13172
|
|
105 16F-3 -0.18609 0.04666 0.00000 0.00000 0.22504
|
|
106 17G 0 0.11800 -0.16517 0.00000 0.00000 0.10550
|
|
107 17G+1 0.00000 0.00000 0.38785 0.01357 0.00000
|
|
108 17G-1 0.00000 0.00000 -0.05724 0.13814 0.00000
|
|
109 17G+2 0.30312 -0.06390 0.00000 0.00000 -0.18597
|
|
110 17G-2 0.25280 0.39640 0.00000 0.00000 0.05861
|
|
111 17G+3 0.00000 0.00000 0.12767 0.15359 0.00000
|
|
112 17G-3 0.00000 0.00000 0.02416 0.08562 0.00000
|
|
113 17G+4 0.07748 -0.08448 0.00000 0.00000 -0.41783
|
|
114 17G-4 0.00694 0.01358 0.00000 0.00000 0.13432
|
|
115 3 H 1S -0.01176 -0.00021 0.00000 0.00000 0.00450
|
|
116 2S -0.27935 0.14242 0.00000 0.00000 -0.12824
|
|
117 3S 1.98262 -4.93975 0.00000 0.00000 8.32163
|
|
118 4S 0.26793 -0.47870 0.00000 0.00000 0.57847
|
|
119 5PX 0.00936 -0.05038 0.00000 0.00000 0.09195
|
|
120 5PY 0.02187 -0.00826 0.00000 0.00000 -0.01438
|
|
121 5PZ 0.00000 0.00000 -0.00810 -0.00703 0.00000
|
|
122 6PX -0.09044 0.46176 0.00000 0.00000 -0.93510
|
|
123 6PY -0.15622 0.08080 0.00000 0.00000 0.13976
|
|
124 6PZ 0.00000 0.00000 0.03243 0.07807 0.00000
|
|
125 7PX -0.99141 2.47507 0.00000 0.00000 -3.73856
|
|
126 7PY 0.75609 -0.14361 0.00000 0.00000 0.75812
|
|
127 7PZ 0.00000 0.00000 0.07399 -0.06955 0.00000
|
|
128 8D 0 0.02822 -0.01489 0.00000 0.00000 0.00229
|
|
129 8D+1 0.00000 0.00000 0.01513 -0.01594 0.00000
|
|
130 8D-1 0.00000 0.00000 -0.00153 0.00463 0.00000
|
|
131 8D+2 0.00769 0.03375 0.00000 0.00000 -0.04964
|
|
132 8D-2 0.02889 0.00503 0.00000 0.00000 0.01389
|
|
133 9D 0 -0.36656 0.41282 0.00000 0.00000 -0.43788
|
|
134 9D+1 0.00000 0.00000 -0.01231 0.01828 0.00000
|
|
135 9D-1 0.00000 0.00000 -0.09099 -0.10737 0.00000
|
|
136 9D+2 0.04402 -0.68043 0.00000 0.00000 1.03020
|
|
137 9D-2 -0.37041 0.02369 0.00000 0.00000 -0.40577
|
|
138 10F 0 0.00000 0.00000 0.03311 -0.02517 0.00000
|
|
139 10F+1 -0.00666 -0.03962 0.00000 0.00000 0.06328
|
|
140 10F-1 0.02419 0.02108 0.00000 0.00000 -0.01496
|
|
141 10F+2 0.00000 0.00000 -0.01584 0.03473 0.00000
|
|
142 10F-2 0.00000 0.00000 0.02806 0.00862 0.00000
|
|
143 10F+3 -0.03389 0.01541 0.00000 0.00000 -0.01904
|
|
144 10F-3 0.00745 -0.00711 0.00000 0.00000 0.03248
|
|
145 4 H 1S -0.00226 0.01191 0.00000 0.00000 0.01941
|
|
146 2S -0.22223 -1.34214 0.00000 0.00000 -1.49366
|
|
147 3S -0.94861 -3.06286 0.00000 0.00000 -5.07093
|
|
148 4S -0.20713 0.08979 0.00000 0.00000 -0.56207
|
|
149 5PX 0.03242 0.04074 0.00000 0.00000 0.04811
|
|
150 5PY 0.03688 -0.05177 0.00000 0.00000 -0.05958
|
|
151 5PZ 0.00000 0.00000 0.03925 -0.00065 0.00000
|
|
152 6PX -0.40030 -0.80670 0.00000 0.00000 -0.97275
|
|
153 6PY -0.29221 0.59346 0.00000 0.00000 0.70172
|
|
154 6PZ 0.00000 0.00000 -0.40303 -0.01212 0.00000
|
|
155 7PX -0.56784 -0.58193 0.00000 0.00000 -1.40142
|
|
156 7PY 0.12839 0.48465 0.00000 0.00000 0.81655
|
|
157 7PZ 0.00000 0.00000 -0.46201 -0.07639 0.00000
|
|
158 8D 0 0.01850 0.05181 0.00000 0.00000 0.04930
|
|
159 8D+1 0.00000 0.00000 0.01485 -0.00227 0.00000
|
|
160 8D-1 0.00000 0.00000 -0.00021 0.03343 0.00000
|
|
161 8D+2 0.02331 -0.04734 0.00000 0.00000 -0.04932
|
|
162 8D-2 0.02192 0.00364 0.00000 0.00000 -0.00562
|
|
163 9D 0 -0.08550 -0.25855 0.00000 0.00000 -0.13734
|
|
164 9D+1 0.00000 0.00000 -0.49326 -0.06865 0.00000
|
|
165 9D-1 0.00000 0.00000 0.12688 -0.32728 0.00000
|
|
166 9D+2 -0.42753 0.23137 0.00000 0.00000 0.14247
|
|
167 9D-2 -0.20224 0.35940 0.00000 0.00000 0.54541
|
|
168 10F 0 0.00000 0.00000 0.02161 0.00451 0.00000
|
|
169 10F+1 0.01092 0.01857 0.00000 0.00000 0.03215
|
|
170 10F-1 -0.01043 -0.00562 0.00000 0.00000 0.00118
|
|
171 10F+2 0.00000 0.00000 -0.02316 -0.00018 0.00000
|
|
172 10F-2 0.00000 0.00000 0.02556 0.03928 0.00000
|
|
173 10F+3 -0.01942 0.01395 0.00000 0.00000 0.00632
|
|
174 10F-3 -0.00144 0.02413 0.00000 0.00000 0.03175
|
|
175 5 H 1S -0.01308 0.01183 -0.00135 0.00511 0.01848
|
|
176 2S -0.72158 -0.85420 -0.51275 -0.63754 -1.24922
|
|
177 3S -2.29207 -2.90161 -0.01914 1.76331 -2.90288
|
|
178 4S 0.11839 -0.36871 0.25626 0.00710 -0.10932
|
|
179 5PX -0.03441 -0.03006 0.02627 0.03309 -0.03131
|
|
180 5PY 0.02236 -0.02986 -0.00667 0.05583 -0.02370
|
|
181 5PZ -0.05829 -0.03698 -0.01645 -0.01839 -0.03450
|
|
182 6PX 0.40914 0.43600 -0.19578 -0.26792 0.48511
|
|
183 6PY -0.11976 0.35474 0.14819 -0.44491 0.33617
|
|
184 6PZ 0.70144 0.58120 0.27224 0.27792 0.68597
|
|
185 7PX 0.38252 0.37912 -0.30626 -0.67856 0.61357
|
|
186 7PY -0.43967 0.48689 -0.20301 -0.71100 0.30921
|
|
187 7PZ 0.66922 0.82217 -0.35300 -1.12504 0.60817
|
|
188 8D 0 0.00328 -0.02229 -0.02291 -0.03092 -0.03671
|
|
189 8D+1 -0.01647 -0.03055 -0.02540 -0.03096 -0.03593
|
|
190 8D-1 -0.05445 0.00267 -0.01488 -0.03495 -0.02020
|
|
191 8D+2 0.01971 0.00747 -0.00073 -0.00790 0.00277
|
|
192 8D-2 0.00010 0.00283 -0.02518 -0.05095 0.00515
|
|
193 9D 0 -0.30802 0.01937 0.13878 0.23186 0.14111
|
|
194 9D+1 -0.11141 -0.02512 0.35874 0.45335 -0.04120
|
|
195 9D-1 0.52949 -0.25493 0.05182 0.54244 -0.00547
|
|
196 9D+2 -0.31803 -0.11573 0.10584 0.07627 -0.10938
|
|
197 9D-2 -0.04751 -0.19661 0.28042 0.68528 -0.20200
|
|
198 10F 0 0.01512 -0.00686 0.00689 0.01812 -0.00776
|
|
199 10F+1 0.02087 0.03058 -0.02050 -0.02314 0.03508
|
|
200 10F-1 0.00256 0.01118 -0.00061 -0.02620 0.01487
|
|
201 10F+2 0.02146 -0.00155 -0.00570 0.00251 0.00724
|
|
202 10F-2 -0.00212 0.01079 -0.00089 -0.01830 0.00084
|
|
203 10F+3 0.01429 -0.01467 -0.00524 0.00065 -0.01852
|
|
204 10F-3 -0.00238 0.01049 -0.00573 0.00573 0.01420
|
|
205 6 H 1S -0.01308 0.01183 0.00135 -0.00511 0.01848
|
|
206 2S -0.72158 -0.85420 0.51275 0.63754 -1.24922
|
|
207 3S -2.29207 -2.90161 0.01914 -1.76331 -2.90288
|
|
208 4S 0.11839 -0.36871 -0.25626 -0.00710 -0.10932
|
|
209 5PX -0.03441 -0.03006 -0.02627 -0.03309 -0.03131
|
|
210 5PY 0.02236 -0.02986 0.00667 -0.05583 -0.02370
|
|
211 5PZ 0.05829 0.03698 -0.01645 -0.01839 0.03450
|
|
212 6PX 0.40914 0.43600 0.19578 0.26792 0.48511
|
|
213 6PY -0.11976 0.35474 -0.14819 0.44491 0.33617
|
|
214 6PZ -0.70144 -0.58120 0.27224 0.27792 -0.68597
|
|
215 7PX 0.38252 0.37912 0.30626 0.67856 0.61357
|
|
216 7PY -0.43967 0.48689 0.20301 0.71100 0.30921
|
|
217 7PZ -0.66922 -0.82217 -0.35300 -1.12504 -0.60817
|
|
218 8D 0 0.00328 -0.02229 0.02291 0.03092 -0.03671
|
|
219 8D+1 0.01647 0.03055 -0.02540 -0.03096 0.03593
|
|
220 8D-1 0.05445 -0.00267 -0.01488 -0.03495 0.02020
|
|
221 8D+2 0.01971 0.00747 0.00073 0.00790 0.00277
|
|
222 8D-2 0.00010 0.00283 0.02518 0.05095 0.00515
|
|
223 9D 0 -0.30802 0.01937 -0.13878 -0.23186 0.14111
|
|
224 9D+1 0.11141 0.02512 0.35874 0.45335 0.04120
|
|
225 9D-1 -0.52949 0.25493 0.05182 0.54244 0.00547
|
|
226 9D+2 -0.31803 -0.11573 -0.10584 -0.07627 -0.10938
|
|
227 9D-2 -0.04751 -0.19661 -0.28042 -0.68528 -0.20200
|
|
228 10F 0 -0.01512 0.00686 0.00689 0.01812 0.00776
|
|
229 10F+1 0.02087 0.03058 0.02050 0.02314 0.03508
|
|
230 10F-1 0.00256 0.01118 0.00061 0.02620 0.01487
|
|
231 10F+2 -0.02146 0.00155 -0.00570 0.00251 -0.00724
|
|
232 10F-2 0.00212 -0.01079 -0.00089 -0.01830 -0.00084
|
|
233 10F+3 0.01429 -0.01467 0.00524 -0.00065 -0.01852
|
|
234 10F-3 -0.00238 0.01049 0.00573 -0.00573 0.01420
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 3.50237 3.50417 3.53222 3.58941 3.62814
|
|
1 1 C 1S -0.00033 0.00000 -0.00678 0.00494 0.00000
|
|
2 2S 0.05895 0.00000 0.01533 -0.12876 0.00000
|
|
3 3S 1.56912 0.00000 -0.05419 -3.45878 0.00000
|
|
4 4S -6.06796 0.00000 0.46923 13.89621 0.00000
|
|
5 5S -1.51590 0.00000 -0.19752 4.52136 0.00000
|
|
6 6PX -0.01688 0.00000 0.00086 0.01902 0.00000
|
|
7 6PY -0.01421 0.00000 -0.00517 0.05193 0.00000
|
|
8 6PZ 0.00000 0.00640 0.00000 0.00000 0.01881
|
|
9 7PX 0.86062 0.00000 -1.20415 0.64114 0.00000
|
|
10 7PY -0.00876 0.00000 -0.16376 0.21729 0.00000
|
|
11 7PZ 0.00000 -0.67944 0.00000 0.00000 0.17910
|
|
12 8PX -1.14686 0.00000 0.03402 2.58893 0.00000
|
|
13 8PY -1.71782 0.00000 0.68784 4.25889 0.00000
|
|
14 8PZ 0.00000 0.22890 0.00000 0.00000 2.63116
|
|
15 9PX -0.09199 0.00000 0.04014 0.36947 0.00000
|
|
16 9PY -0.32115 0.00000 0.18866 0.32568 0.00000
|
|
17 9PZ 0.00000 -0.44450 0.00000 0.00000 0.34433
|
|
18 10D 0 0.01716 0.00000 0.00741 -0.03059 0.00000
|
|
19 10D+1 0.00000 0.00364 0.00000 0.00000 -0.01658
|
|
20 10D-1 0.00000 0.02010 0.00000 0.00000 -0.02550
|
|
21 10D+2 0.02167 0.00000 0.00903 -0.02727 0.00000
|
|
22 10D-2 0.00977 0.00000 -0.02444 0.02511 0.00000
|
|
23 11D 0 -0.20283 0.00000 -0.06503 0.34329 0.00000
|
|
24 11D+1 0.00000 -0.16844 0.00000 0.00000 0.22652
|
|
25 11D-1 0.00000 0.07244 0.00000 0.00000 0.41411
|
|
26 11D+2 -0.36633 0.00000 -0.04780 0.41184 0.00000
|
|
27 11D-2 -0.38744 0.00000 0.50571 -0.25042 0.00000
|
|
28 12D 0 -0.75637 0.00000 0.65388 0.41937 0.00000
|
|
29 12D+1 0.00000 0.34017 0.00000 0.00000 0.56915
|
|
30 12D-1 0.00000 -0.53394 0.00000 0.00000 0.59678
|
|
31 12D+2 -0.14065 0.00000 -0.29369 0.49582 0.00000
|
|
32 12D-2 0.12736 0.00000 0.17072 -0.03434 0.00000
|
|
33 13F 0 0.00000 -0.03043 0.00000 0.00000 0.00136
|
|
34 13F+1 -0.01067 0.00000 -0.00148 0.03608 0.00000
|
|
35 13F-1 0.03350 0.00000 -0.04035 0.03366 0.00000
|
|
36 13F+2 0.00000 -0.02510 0.00000 0.00000 0.01398
|
|
37 13F-2 0.00000 -0.04119 0.00000 0.00000 0.02365
|
|
38 13F+3 0.02925 0.00000 -0.00944 -0.02813 0.00000
|
|
39 13F-3 -0.01656 0.00000 0.03913 -0.02194 0.00000
|
|
40 14F 0 0.00000 0.46416 0.00000 0.00000 0.43767
|
|
41 14F+1 -0.68380 0.00000 -0.01461 1.29212 0.00000
|
|
42 14F-1 -0.43569 0.00000 0.36365 0.39147 0.00000
|
|
43 14F+2 0.00000 0.19873 0.00000 0.00000 -0.29583
|
|
44 14F-2 0.00000 0.07119 0.00000 0.00000 -0.09078
|
|
45 14F+3 0.03484 0.00000 -0.37440 0.41498 0.00000
|
|
46 14F-3 -0.25025 0.00000 -0.32273 1.37483 0.00000
|
|
47 15G 0 0.03195 0.00000 -0.03722 -0.04016 0.00000
|
|
48 15G+1 0.00000 0.04368 0.00000 0.00000 0.03395
|
|
49 15G-1 0.00000 0.06738 0.00000 0.00000 0.04609
|
|
50 15G+2 -0.02480 0.00000 -0.00446 0.00317 0.00000
|
|
51 15G-2 -0.10056 0.00000 0.02345 0.19905 0.00000
|
|
52 15G+3 0.00000 0.01469 0.00000 0.00000 -0.01182
|
|
53 15G-3 0.00000 0.03676 0.00000 0.00000 -0.03258
|
|
54 15G+4 0.05101 0.00000 0.00320 -0.08206 0.00000
|
|
55 15G-4 -0.02429 0.00000 0.00148 -0.02573 0.00000
|
|
56 2 S 1S 0.01535 0.00000 -0.00161 -0.00706 0.00000
|
|
57 2S 0.01660 0.00000 0.00963 0.00488 0.00000
|
|
58 3S 0.20237 0.00000 -0.00416 -0.07059 0.00000
|
|
59 4S 2.44120 0.00000 0.41513 -0.28621 0.00000
|
|
60 5S -5.71909 0.00000 -1.13983 0.75164 0.00000
|
|
61 6S -3.75218 0.00000 -1.44477 -0.61762 0.00000
|
|
62 7PX 0.13226 0.00000 0.03544 -0.01113 0.00000
|
|
63 7PY -0.01859 0.00000 -0.01583 0.02842 0.00000
|
|
64 7PZ 0.00000 -0.00968 0.00000 0.00000 -0.00038
|
|
65 8PX 0.11773 0.00000 0.01923 -0.01014 0.00000
|
|
66 8PY -0.04632 0.00000 0.02379 0.03064 0.00000
|
|
67 8PZ 0.00000 0.02093 0.00000 0.00000 0.00313
|
|
68 9PX -0.47832 0.00000 -0.04866 0.01024 0.00000
|
|
69 9PY 0.06723 0.00000 0.01936 -0.05510 0.00000
|
|
70 9PZ 0.00000 0.05041 0.00000 0.00000 0.06353
|
|
71 10PX -5.63647 0.00000 -2.16509 0.64352 0.00000
|
|
72 10PY 0.76180 0.00000 0.57881 -0.68473 0.00000
|
|
73 10PZ 0.00000 -0.11288 0.00000 0.00000 -0.29933
|
|
74 11PX -0.97119 0.00000 -0.53302 0.12999 0.00000
|
|
75 11PY 0.09500 0.00000 -0.04848 -0.32592 0.00000
|
|
76 11PZ 0.00000 0.12219 0.00000 0.00000 -0.14158
|
|
77 12D 0 1.30466 0.00000 0.72403 0.23345 0.00000
|
|
78 12D+1 0.00000 0.19094 0.00000 0.00000 -0.63439
|
|
79 12D-1 0.00000 0.35139 0.00000 0.00000 0.07626
|
|
80 12D+2 -2.08134 0.00000 -0.81432 0.41082 0.00000
|
|
81 12D-2 0.67679 0.00000 0.02771 0.18548 0.00000
|
|
82 13D 0 0.67758 0.00000 -0.53400 -0.22058 0.00000
|
|
83 13D+1 0.00000 -0.27751 0.00000 0.00000 0.21434
|
|
84 13D-1 0.00000 -1.08288 0.00000 0.00000 -0.00443
|
|
85 13D+2 -1.16932 0.00000 -0.08471 0.33303 0.00000
|
|
86 13D-2 0.58402 0.00000 0.03050 -0.38677 0.00000
|
|
87 14D 0 0.00708 0.00000 0.66108 0.19056 0.00000
|
|
88 14D+1 0.00000 0.26619 0.00000 0.00000 -0.22117
|
|
89 14D-1 0.00000 0.97260 0.00000 0.00000 0.01015
|
|
90 14D+2 -0.07826 0.00000 -0.36644 -0.00505 0.00000
|
|
91 14D-2 -0.27066 0.00000 0.09819 0.23333 0.00000
|
|
92 15F 0 0.00000 0.19174 0.00000 0.00000 0.65749
|
|
93 15F+1 0.77473 0.00000 0.38543 0.13709 0.00000
|
|
94 15F-1 -0.28231 0.00000 -0.07486 0.16734 0.00000
|
|
95 15F+2 0.00000 0.23166 0.00000 0.00000 -0.66837
|
|
96 15F-2 0.00000 0.05400 0.00000 0.00000 -0.02475
|
|
97 15F+3 -1.06407 0.00000 -0.17455 0.14846 0.00000
|
|
98 15F-3 0.50936 0.00000 0.25575 0.03459 0.00000
|
|
99 16F 0 0.00000 -0.47459 0.00000 0.00000 -0.73679
|
|
100 16F+1 -0.02189 0.00000 -0.05673 -0.33408 0.00000
|
|
101 16F-1 0.34817 0.00000 -0.03330 0.04762 0.00000
|
|
102 16F+2 0.00000 -0.34377 0.00000 0.00000 0.65982
|
|
103 16F-2 0.00000 -0.19030 0.00000 0.00000 0.06108
|
|
104 16F+3 0.19446 0.00000 0.04712 -0.29608 0.00000
|
|
105 16F-3 -0.38320 0.00000 -0.03897 0.06155 0.00000
|
|
106 17G 0 -0.38124 0.00000 -0.35307 -0.36663 0.00000
|
|
107 17G+1 0.00000 -0.04498 0.00000 0.00000 0.58729
|
|
108 17G-1 0.00000 -0.29333 0.00000 0.00000 -0.11023
|
|
109 17G+2 0.32483 0.00000 0.31328 0.09008 0.00000
|
|
110 17G-2 0.08584 0.00000 -0.27485 -0.35189 0.00000
|
|
111 17G+3 0.00000 -0.09742 0.00000 0.00000 -0.16323
|
|
112 17G-3 0.00000 -0.34613 0.00000 0.00000 0.28942
|
|
113 17G+4 -0.00056 0.00000 -0.11015 0.01321 0.00000
|
|
114 17G-4 0.16992 0.00000 0.09681 -0.09498 0.00000
|
|
115 3 H 1S -0.00268 0.00000 -0.00012 -0.02050 0.00000
|
|
116 2S 0.00423 0.00000 0.05277 0.10287 0.00000
|
|
117 3S 8.88854 0.00000 3.08158 -0.94704 0.00000
|
|
118 4S 0.83389 0.00000 0.35812 -0.09420 0.00000
|
|
119 5PX 0.10206 0.00000 0.04412 -0.01865 0.00000
|
|
120 5PY -0.00257 0.00000 0.00462 0.01118 0.00000
|
|
121 5PZ 0.00000 -0.00377 0.00000 0.00000 -0.03379
|
|
122 6PX -1.00995 0.00000 -0.43871 0.15324 0.00000
|
|
123 6PY 0.03849 0.00000 -0.02773 -0.00579 0.00000
|
|
124 6PZ 0.00000 0.04516 0.00000 0.00000 0.18748
|
|
125 7PX -3.99537 0.00000 -1.21064 0.39882 0.00000
|
|
126 7PY 0.48203 0.00000 0.14859 -0.01758 0.00000
|
|
127 7PZ 0.00000 -0.18226 0.00000 0.00000 0.66973
|
|
128 8D 0 0.04821 0.00000 0.03861 0.00946 0.00000
|
|
129 8D+1 0.00000 -0.01223 0.00000 0.00000 -0.02860
|
|
130 8D-1 0.00000 -0.01760 0.00000 0.00000 0.01398
|
|
131 8D+2 -0.04272 0.00000 -0.03030 0.01821 0.00000
|
|
132 8D-2 0.03040 0.00000 0.00162 0.01133 0.00000
|
|
133 9D 0 -0.81307 0.00000 -0.42097 -0.13893 0.00000
|
|
134 9D+1 0.00000 0.11023 0.00000 0.00000 -0.14255
|
|
135 9D-1 0.00000 0.08499 0.00000 0.00000 -0.03996
|
|
136 9D+2 1.01772 0.00000 0.38321 -0.26731 0.00000
|
|
137 9D-2 -0.32440 0.00000 0.02497 -0.18301 0.00000
|
|
138 10F 0 0.00000 -0.00942 0.00000 0.00000 -0.05618
|
|
139 10F+1 0.00670 0.00000 -0.02479 -0.01022 0.00000
|
|
140 10F-1 0.02569 0.00000 -0.00889 -0.00563 0.00000
|
|
141 10F+2 0.00000 0.00956 0.00000 0.00000 0.08725
|
|
142 10F-2 0.00000 0.02982 0.00000 0.00000 -0.04214
|
|
143 10F+3 -0.04956 0.00000 0.01740 -0.00411 0.00000
|
|
144 10F-3 -0.01868 0.00000 -0.01696 -0.00525 0.00000
|
|
145 4 H 1S -0.00518 0.00000 -0.00328 0.00245 0.00000
|
|
146 2S -0.15701 0.00000 0.82674 -1.69118 0.00000
|
|
147 3S 2.51214 0.00000 -1.59426 -1.50866 0.00000
|
|
148 4S 0.24630 0.00000 -0.23560 -0.00651 0.00000
|
|
149 5PX -0.03431 0.00000 0.00430 0.07448 0.00000
|
|
150 5PY 0.02299 0.00000 -0.05439 0.06071 0.00000
|
|
151 5PZ 0.00000 0.00517 0.00000 0.00000 -0.00484
|
|
152 6PX 0.33378 0.00000 0.10218 -1.10926 0.00000
|
|
153 6PY -0.14907 0.00000 0.41153 -0.50388 0.00000
|
|
154 6PZ 0.00000 -0.10180 0.00000 0.00000 0.08268
|
|
155 7PX 1.63937 0.00000 -1.60324 -0.13105 0.00000
|
|
156 7PY -0.11380 0.00000 0.37985 -1.06669 0.00000
|
|
157 7PZ 0.00000 0.19072 0.00000 0.00000 0.07601
|
|
158 8D 0 0.02221 0.00000 -0.02911 0.02600 0.00000
|
|
159 8D+1 0.00000 0.00774 0.00000 0.00000 0.01133
|
|
160 8D-1 0.00000 -0.00078 0.00000 0.00000 0.01281
|
|
161 8D+2 -0.03739 0.00000 0.06057 -0.03275 0.00000
|
|
162 8D-2 0.02561 0.00000 -0.04956 0.07483 0.00000
|
|
163 9D 0 -0.40350 0.00000 0.38801 -0.09976 0.00000
|
|
164 9D+1 0.00000 -0.09297 0.00000 0.00000 0.01807
|
|
165 9D-1 0.00000 0.05590 0.00000 0.00000 -0.17741
|
|
166 9D+2 0.66842 0.00000 -0.71104 -0.25374 0.00000
|
|
167 9D-2 -0.29906 0.00000 0.71945 -1.11908 0.00000
|
|
168 10F 0 0.00000 0.01676 0.00000 0.00000 -0.00376
|
|
169 10F+1 -0.03734 0.00000 0.02858 0.01267 0.00000
|
|
170 10F-1 -0.01277 0.00000 -0.00275 0.02652 0.00000
|
|
171 10F+2 0.00000 0.00779 0.00000 0.00000 0.01401
|
|
172 10F-2 0.00000 0.01372 0.00000 0.00000 -0.00148
|
|
173 10F+3 0.02145 0.00000 -0.00573 -0.03769 0.00000
|
|
174 10F-3 -0.00946 0.00000 0.02850 -0.03151 0.00000
|
|
175 5 H 1S -0.00192 0.00310 -0.00295 -0.00157 -0.01344
|
|
176 2S 1.13876 -0.47942 -0.64612 -1.18437 -0.23194
|
|
177 3S 1.75387 1.10690 0.68239 -6.26019 -2.36707
|
|
178 4S 0.09268 0.25676 0.13039 -0.49769 -0.01987
|
|
179 5PX 0.00412 -0.00580 -0.01108 -0.00852 -0.04442
|
|
180 5PY 0.01443 0.00372 0.02177 -0.04727 -0.01944
|
|
181 5PZ 0.03377 0.02781 -0.00315 -0.08389 -0.01893
|
|
182 6PX -0.16431 0.14995 0.13533 0.27971 0.46065
|
|
183 6PY -0.27291 0.05742 -0.13247 0.58819 0.23670
|
|
184 6PZ -0.61170 -0.15996 0.13038 1.18609 0.21012
|
|
185 7PX 0.04712 -0.45449 -0.23283 0.82405 0.57391
|
|
186 7PY -0.11433 0.17145 -0.50120 0.78365 0.20594
|
|
187 7PZ -0.13159 -0.79892 -0.64966 2.16842 0.57324
|
|
188 8D 0 0.01732 -0.02658 -0.01272 0.00056 -0.00766
|
|
189 8D+1 0.04054 -0.02726 -0.02274 -0.02454 0.00227
|
|
190 8D-1 0.03222 -0.02281 -0.04571 0.00073 -0.00561
|
|
191 8D+2 0.00906 -0.00095 -0.01071 0.01109 0.00224
|
|
192 8D-2 0.01368 -0.00504 0.00173 -0.02451 0.00283
|
|
193 9D 0 0.03887 0.48101 0.09445 -0.52098 0.08545
|
|
194 9D+1 -0.28105 0.32534 0.23163 -0.15499 -0.29476
|
|
195 9D-1 -0.14849 0.19074 0.58135 -0.46761 -0.03782
|
|
196 9D+2 -0.10987 0.06247 0.06659 -0.08323 -0.11889
|
|
197 9D-2 -0.10916 -0.04924 0.06845 0.07279 -0.18944
|
|
198 10F 0 -0.00380 -0.01838 0.00070 0.01612 -0.00926
|
|
199 10F+1 -0.00198 -0.02633 -0.00966 0.03749 0.01877
|
|
200 10F-1 -0.01669 -0.01078 0.00824 0.01292 0.00357
|
|
201 10F+2 0.01511 -0.00471 0.00919 -0.02006 0.00852
|
|
202 10F-2 0.01213 0.01082 -0.02955 0.02480 0.01559
|
|
203 10F+3 -0.01200 -0.00487 0.01284 -0.00011 0.00931
|
|
204 10F-3 0.00893 -0.00259 -0.01811 0.02020 0.00729
|
|
205 6 H 1S -0.00192 -0.00310 -0.00295 -0.00157 0.01344
|
|
206 2S 1.13876 0.47942 -0.64612 -1.18437 0.23194
|
|
207 3S 1.75387 -1.10690 0.68239 -6.26019 2.36707
|
|
208 4S 0.09268 -0.25676 0.13039 -0.49769 0.01987
|
|
209 5PX 0.00412 0.00580 -0.01108 -0.00852 0.04442
|
|
210 5PY 0.01443 -0.00372 0.02177 -0.04727 0.01944
|
|
211 5PZ -0.03377 0.02781 0.00315 0.08389 -0.01893
|
|
212 6PX -0.16431 -0.14995 0.13533 0.27971 -0.46065
|
|
213 6PY -0.27291 -0.05742 -0.13247 0.58819 -0.23670
|
|
214 6PZ 0.61170 -0.15996 -0.13038 -1.18609 0.21012
|
|
215 7PX 0.04712 0.45449 -0.23283 0.82405 -0.57391
|
|
216 7PY -0.11433 -0.17145 -0.50120 0.78365 -0.20594
|
|
217 7PZ 0.13159 -0.79892 0.64966 -2.16842 0.57324
|
|
218 8D 0 0.01732 0.02658 -0.01272 0.00056 0.00766
|
|
219 8D+1 -0.04054 -0.02726 0.02274 0.02454 0.00227
|
|
220 8D-1 -0.03222 -0.02281 0.04571 -0.00073 -0.00561
|
|
221 8D+2 0.00906 0.00095 -0.01071 0.01109 -0.00224
|
|
222 8D-2 0.01368 0.00504 0.00173 -0.02451 -0.00283
|
|
223 9D 0 0.03887 -0.48101 0.09445 -0.52098 -0.08545
|
|
224 9D+1 0.28105 0.32534 -0.23163 0.15499 -0.29476
|
|
225 9D-1 0.14849 0.19074 -0.58135 0.46761 -0.03782
|
|
226 9D+2 -0.10987 -0.06247 0.06659 -0.08323 0.11889
|
|
227 9D-2 -0.10916 0.04924 0.06845 0.07279 0.18944
|
|
228 10F 0 0.00380 -0.01838 -0.00070 -0.01612 -0.00926
|
|
229 10F+1 -0.00198 0.02633 -0.00966 0.03749 -0.01877
|
|
230 10F-1 -0.01669 0.01078 0.00824 0.01292 -0.00357
|
|
231 10F+2 -0.01511 -0.00471 -0.00919 0.02006 0.00852
|
|
232 10F-2 -0.01213 0.01082 0.02955 -0.02480 0.01559
|
|
233 10F+3 -0.01200 0.00487 0.01284 -0.00011 -0.00931
|
|
234 10F-3 0.00893 0.00259 -0.01811 0.02020 -0.00729
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 3.69174 3.71191 3.73687 3.76485 3.80294
|
|
1 1 C 1S 0.00000 -0.00753 0.00000 0.00761 -0.00116
|
|
2 2S 0.00000 -0.03838 0.00000 -0.04604 0.01019
|
|
3 3S 0.00000 -2.15359 0.00000 -0.62868 0.11491
|
|
4 4S 0.00000 9.78672 0.00000 1.84025 -0.81036
|
|
5 5S 0.00000 3.12002 0.00000 0.89150 -0.08352
|
|
6 6PX 0.00000 -0.05890 0.00000 0.09804 0.01907
|
|
7 6PY 0.00000 0.03041 0.00000 0.02785 0.01139
|
|
8 6PZ 0.01773 0.00000 0.09973 0.00000 0.00000
|
|
9 7PX 0.00000 -0.54850 0.00000 0.76651 0.93130
|
|
10 7PY 0.00000 0.13903 0.00000 -0.02386 0.25904
|
|
11 7PZ 0.72958 0.00000 1.29146 0.00000 0.00000
|
|
12 8PX 0.00000 -4.45424 0.00000 9.75748 4.38027
|
|
13 8PY 0.00000 2.22163 0.00000 1.73338 -1.53573
|
|
14 8PZ -0.76406 0.00000 10.93643 0.00000 0.00000
|
|
15 9PX 0.00000 -0.65703 0.00000 1.46292 0.54943
|
|
16 9PY 0.00000 0.05513 0.00000 0.09033 -0.44917
|
|
17 9PZ 0.15117 0.00000 1.64234 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00776 0.00000 -0.05690 -0.04113
|
|
19 10D+1 -0.00669 0.00000 -0.07006 0.00000 0.00000
|
|
20 10D-1 0.05984 0.00000 -0.09575 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.04966 0.00000 0.03464 0.00417
|
|
22 10D-2 0.00000 0.00930 0.00000 -0.10208 -0.04761
|
|
23 11D 0 0.00000 -0.18903 0.00000 1.04192 0.83099
|
|
24 11D+1 0.11308 0.00000 1.30624 0.00000 0.00000
|
|
25 11D-1 -0.97204 0.00000 1.73073 0.00000 0.00000
|
|
26 11D+2 0.00000 0.94941 0.00000 -0.74832 -0.09163
|
|
27 11D-2 0.00000 -0.36928 0.00000 1.89801 0.41833
|
|
28 12D 0 0.00000 0.19505 0.00000 1.23468 -0.11627
|
|
29 12D+1 -1.02207 0.00000 1.05070 0.00000 0.00000
|
|
30 12D-1 -0.92780 0.00000 1.54130 0.00000 0.00000
|
|
31 12D+2 0.00000 0.42932 0.00000 -0.76157 -0.42261
|
|
32 12D-2 0.00000 0.00687 0.00000 2.06785 0.16007
|
|
33 13F 0 -0.00927 0.00000 0.05194 0.00000 0.00000
|
|
34 13F+1 0.00000 0.02773 0.00000 0.02033 -0.00395
|
|
35 13F-1 0.00000 -0.03029 0.00000 0.06355 0.04893
|
|
36 13F+2 -0.03842 0.00000 0.02490 0.00000 0.00000
|
|
37 13F-2 0.01876 0.00000 0.10942 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01987 0.00000 0.08604 0.02702
|
|
39 13F-3 0.00000 0.02657 0.00000 -0.03925 -0.03322
|
|
40 14F 0 0.14384 0.00000 -0.53962 0.00000 0.00000
|
|
41 14F+1 0.00000 0.86070 0.00000 0.01442 0.26956
|
|
42 14F-1 0.00000 0.70017 0.00000 0.34961 -0.39891
|
|
43 14F+2 1.29177 0.00000 0.39807 0.00000 0.00000
|
|
44 14F-2 -0.46412 0.00000 -0.26635 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.62789 0.00000 -0.59324 -0.09858
|
|
46 14F-3 0.00000 0.30296 0.00000 -0.05646 0.07397
|
|
47 15G 0 0.00000 0.00796 0.00000 -0.13011 0.01504
|
|
48 15G+1 0.04153 0.00000 0.13930 0.00000 0.00000
|
|
49 15G-1 0.02168 0.00000 0.05383 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.09885 0.00000 0.02373 0.08864
|
|
51 15G-2 0.00000 0.06473 0.00000 0.06040 -0.01745
|
|
52 15G+3 0.06327 0.00000 -0.02559 0.00000 0.00000
|
|
53 15G-3 0.07387 0.00000 0.08818 0.00000 0.00000
|
|
54 15G+4 0.00000 0.04198 0.00000 -0.01804 -0.03096
|
|
55 15G-4 0.00000 -0.14503 0.00000 0.04303 -0.02977
|
|
56 2 S 1S 0.00000 0.00343 0.00000 -0.00533 0.01978
|
|
57 2S 0.00000 -0.00149 0.00000 0.00270 -0.00202
|
|
58 3S 0.00000 0.04534 0.00000 -0.05935 0.22985
|
|
59 4S 0.00000 0.59013 0.00000 -0.39226 1.89496
|
|
60 5S 0.00000 -1.18648 0.00000 0.48279 -3.62935
|
|
61 6S 0.00000 -0.38749 0.00000 0.90963 -1.65904
|
|
62 7PX 0.00000 0.03885 0.00000 0.00227 0.06451
|
|
63 7PY 0.00000 0.00737 0.00000 0.01417 -0.02278
|
|
64 7PZ -0.00282 0.00000 -0.00002 0.00000 0.00000
|
|
65 8PX 0.00000 -0.00656 0.00000 -0.01938 -0.05249
|
|
66 8PY 0.00000 0.01558 0.00000 -0.01705 -0.02928
|
|
67 8PZ 0.00942 0.00000 -0.01853 0.00000 0.00000
|
|
68 9PX 0.00000 -0.19695 0.00000 -0.05480 -0.12589
|
|
69 9PY 0.00000 -0.03565 0.00000 -0.12183 0.22568
|
|
70 9PZ -0.02839 0.00000 0.04092 0.00000 0.00000
|
|
71 10PX 0.00000 -0.29671 0.00000 0.68852 -2.71737
|
|
72 10PY 0.00000 -0.15151 0.00000 0.33445 -0.56991
|
|
73 10PZ 0.10950 0.00000 -0.16553 0.00000 0.00000
|
|
74 11PX 0.00000 0.48980 0.00000 0.18241 0.09951
|
|
75 11PY 0.00000 -0.14446 0.00000 0.11577 -0.14654
|
|
76 11PZ -0.09055 0.00000 -0.12939 0.00000 0.00000
|
|
77 12D 0 0.00000 -0.24175 0.00000 -0.38281 0.74179
|
|
78 12D+1 0.25239 0.00000 0.29514 0.00000 0.00000
|
|
79 12D-1 -0.18912 0.00000 -0.10478 0.00000 0.00000
|
|
80 12D+2 0.00000 0.35383 0.00000 0.26743 -0.68361
|
|
81 12D-2 0.00000 0.92724 0.00000 0.26398 0.80957
|
|
82 13D 0 0.00000 0.82880 0.00000 -0.06830 0.42175
|
|
83 13D+1 -0.15832 0.00000 -0.45956 0.00000 0.00000
|
|
84 13D-1 0.61967 0.00000 -0.39748 0.00000 0.00000
|
|
85 13D+2 0.00000 -0.41919 0.00000 0.08324 -0.48779
|
|
86 13D-2 0.00000 -0.38156 0.00000 -0.59385 -0.82595
|
|
87 14D 0 0.00000 -0.51339 0.00000 0.04062 -0.08100
|
|
88 14D+1 0.09744 0.00000 0.35245 0.00000 0.00000
|
|
89 14D-1 -0.41957 0.00000 0.28240 0.00000 0.00000
|
|
90 14D+2 0.00000 0.25141 0.00000 0.02230 -0.05371
|
|
91 14D-2 0.00000 0.28851 0.00000 0.40313 0.59800
|
|
92 15F 0 0.11725 0.00000 0.07761 0.00000 0.00000
|
|
93 15F+1 0.00000 -0.37913 0.00000 -0.18208 0.03381
|
|
94 15F-1 0.00000 -0.26037 0.00000 -0.39116 0.41619
|
|
95 15F+2 -0.08509 0.00000 0.25648 0.00000 0.00000
|
|
96 15F-2 0.65543 0.00000 -0.03900 0.00000 0.00000
|
|
97 15F+3 0.00000 -0.40117 0.00000 0.46840 -0.78327
|
|
98 15F-3 0.00000 0.46563 0.00000 0.27995 -0.28825
|
|
99 16F 0 -0.34050 0.00000 0.03270 0.00000 0.00000
|
|
100 16F+1 0.00000 0.59047 0.00000 0.12242 0.48024
|
|
101 16F-1 0.00000 0.44634 0.00000 0.45744 -0.52868
|
|
102 16F+2 -0.08704 0.00000 -0.12320 0.00000 0.00000
|
|
103 16F-2 -0.84598 0.00000 -0.08602 0.00000 0.00000
|
|
104 16F+3 0.00000 0.29802 0.00000 -0.10139 0.34716
|
|
105 16F-3 0.00000 -0.21209 0.00000 -0.32112 0.47551
|
|
106 17G 0 0.00000 -0.05150 0.00000 0.23123 -0.13275
|
|
107 17G+1 -0.06750 0.00000 0.05598 0.00000 0.00000
|
|
108 17G-1 0.03371 0.00000 0.35137 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.15001 0.00000 -0.02208 0.20409
|
|
110 17G-2 0.00000 -0.41093 0.00000 0.02513 -0.02673
|
|
111 17G+3 -0.21081 0.00000 0.27821 0.00000 0.00000
|
|
112 17G-3 -0.13622 0.00000 -0.06002 0.00000 0.00000
|
|
113 17G+4 0.00000 0.18102 0.00000 0.00709 -0.00710
|
|
114 17G-4 0.00000 0.05577 0.00000 0.39723 -0.10560
|
|
115 3 H 1S 0.00000 0.01174 0.00000 -0.00782 0.04060
|
|
116 2S 0.00000 0.07993 0.00000 -0.07761 0.16402
|
|
117 3S 0.00000 0.54179 0.00000 -1.10211 3.58281
|
|
118 4S 0.00000 -0.18508 0.00000 -0.24202 -0.07589
|
|
119 5PX 0.00000 0.03110 0.00000 -0.01049 0.08319
|
|
120 5PY 0.00000 0.01351 0.00000 0.00617 -0.03964
|
|
121 5PZ -0.00355 0.00000 0.00783 0.00000 0.00000
|
|
122 6PX 0.00000 -0.25426 0.00000 0.14731 -0.70968
|
|
123 6PY 0.00000 -0.09970 0.00000 -0.01518 0.36499
|
|
124 6PZ -0.00845 0.00000 -0.04160 0.00000 0.00000
|
|
125 7PX 0.00000 -0.42288 0.00000 0.30902 -1.47296
|
|
126 7PY 0.00000 -0.33827 0.00000 -0.46956 0.09548
|
|
127 7PZ 0.02802 0.00000 -0.12517 0.00000 0.00000
|
|
128 8D 0 0.00000 0.00367 0.00000 -0.00774 0.02645
|
|
129 8D+1 -0.01705 0.00000 0.00284 0.00000 0.00000
|
|
130 8D-1 -0.00641 0.00000 -0.01013 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00968 0.00000 -0.00460 -0.02941
|
|
132 8D-2 0.00000 0.00199 0.00000 0.01615 -0.01704
|
|
133 9D 0 0.00000 -0.06521 0.00000 0.10396 -0.27149
|
|
134 9D+1 0.06496 0.00000 0.01276 0.00000 0.00000
|
|
135 9D-1 -0.03106 0.00000 0.08956 0.00000 0.00000
|
|
136 9D+2 0.00000 0.14069 0.00000 0.01829 0.50599
|
|
137 9D-2 0.00000 0.06199 0.00000 0.04483 -0.15093
|
|
138 10F 0 -0.02516 0.00000 0.02321 0.00000 0.00000
|
|
139 10F+1 0.00000 -0.01413 0.00000 0.00621 -0.02282
|
|
140 10F-1 0.00000 -0.00312 0.00000 0.00676 -0.02380
|
|
141 10F+2 0.02762 0.00000 0.00825 0.00000 0.00000
|
|
142 10F-2 0.03954 0.00000 0.01926 0.00000 0.00000
|
|
143 10F+3 0.00000 -0.06558 0.00000 0.01231 -0.00705
|
|
144 10F-3 0.00000 -0.01062 0.00000 -0.04679 0.07693
|
|
145 4 H 1S 0.00000 -0.02307 0.00000 0.05825 0.02839
|
|
146 2S 0.00000 -1.35504 0.00000 0.78725 -0.43832
|
|
147 3S 0.00000 -7.02371 0.00000 9.22758 5.99725
|
|
148 4S 0.00000 -0.31090 0.00000 0.34419 0.49405
|
|
149 5PX 0.00000 0.12551 0.00000 -0.19354 -0.08801
|
|
150 5PY 0.00000 -0.07606 0.00000 0.02173 -0.00935
|
|
151 5PZ 0.03568 0.00000 0.08514 0.00000 0.00000
|
|
152 6PX 0.00000 -1.66589 0.00000 1.94326 0.86983
|
|
153 6PY 0.00000 0.83133 0.00000 -0.21871 0.03859
|
|
154 6PZ -0.37455 0.00000 -0.84407 0.00000 0.00000
|
|
155 7PX 0.00000 -2.61355 0.00000 3.47568 2.66223
|
|
156 7PY 0.00000 0.67054 0.00000 -0.31120 -1.22944
|
|
157 7PZ -0.38964 0.00000 -1.01127 0.00000 0.00000
|
|
158 8D 0 0.00000 0.01735 0.00000 0.00460 0.01992
|
|
159 8D+1 -0.01756 0.00000 0.05140 0.00000 0.00000
|
|
160 8D-1 -0.03810 0.00000 0.00589 0.00000 0.00000
|
|
161 8D+2 0.00000 -0.01355 0.00000 -0.00770 -0.01698
|
|
162 8D-2 0.00000 0.00586 0.00000 -0.02226 0.01155
|
|
163 9D 0 0.00000 0.31571 0.00000 -0.59577 -0.53694
|
|
164 9D+1 -0.09375 0.00000 -0.87291 0.00000 0.00000
|
|
165 9D-1 0.43402 0.00000 0.08136 0.00000 0.00000
|
|
166 9D+2 0.00000 -0.67172 0.00000 1.08949 0.55422
|
|
167 9D-2 0.00000 0.50821 0.00000 -0.03386 -0.49640
|
|
168 10F 0 0.04688 0.00000 0.01487 0.00000 0.00000
|
|
169 10F+1 0.00000 0.04538 0.00000 -0.05023 -0.03301
|
|
170 10F-1 0.00000 -0.00881 0.00000 0.02463 -0.00914
|
|
171 10F+2 -0.00196 0.00000 -0.01405 0.00000 0.00000
|
|
172 10F-2 -0.03087 0.00000 0.01768 0.00000 0.00000
|
|
173 10F+3 0.00000 -0.02063 0.00000 0.06897 0.04714
|
|
174 10F-3 0.00000 0.04250 0.00000 -0.01780 -0.05531
|
|
175 5 H 1S 0.01827 0.00739 -0.05239 -0.02003 -0.00621
|
|
176 2S 0.70431 -0.88313 -0.53196 -0.69484 0.13942
|
|
177 3S 0.29967 -1.46622 -9.82358 -5.91960 -2.04287
|
|
178 4S -0.30375 -0.13302 -0.44830 -0.29131 -0.04682
|
|
179 5PX 0.05461 -0.03265 -0.07978 -0.02059 -0.00141
|
|
180 5PY -0.05457 -0.00070 -0.06643 -0.00745 -0.03173
|
|
181 5PZ 0.03009 -0.00901 -0.15255 -0.10815 -0.03421
|
|
182 6PX -0.55114 0.42724 0.79748 0.30819 -0.01827
|
|
183 6PY 0.49438 0.06618 0.74008 0.12005 0.39366
|
|
184 6PZ -0.28376 0.30200 1.63367 1.20023 0.35613
|
|
185 7PX 0.22509 0.52989 1.98674 0.33168 0.11313
|
|
186 7PY 0.78448 -0.03300 1.43342 0.39005 0.85117
|
|
187 7PZ 0.30903 0.13634 3.09465 2.21733 0.93508
|
|
188 8D 0 0.01866 -0.02173 -0.01590 0.03054 0.00685
|
|
189 8D+1 0.00659 -0.00179 0.01874 -0.03106 0.00147
|
|
190 8D-1 0.04220 -0.01258 0.00974 -0.02726 0.02121
|
|
191 8D+2 0.00075 0.00097 0.01079 -0.01736 -0.02693
|
|
192 8D-2 0.02989 -0.00460 -0.01191 -0.00068 0.01208
|
|
193 9D 0 -0.09389 0.14150 -0.54968 -0.86558 -0.16431
|
|
194 9D+1 0.12899 -0.21128 -0.89056 -0.13418 -0.13739
|
|
195 9D-1 -0.77113 0.17028 -0.76458 0.04624 -0.55370
|
|
196 9D+2 0.20959 -0.08718 -0.14906 0.05370 0.41888
|
|
197 9D-2 -0.43104 0.02147 -0.20668 -0.02946 -0.23468
|
|
198 10F 0 -0.01259 -0.00347 0.03423 0.01998 -0.00517
|
|
199 10F+1 -0.01941 0.00472 0.06218 0.04264 0.01210
|
|
200 10F-1 0.03778 -0.00189 0.05443 0.03131 0.03027
|
|
201 10F+2 -0.01616 0.02351 0.01377 0.02845 0.00270
|
|
202 10F-2 0.00234 -0.01432 0.04846 0.00080 0.01834
|
|
203 10F+3 -0.03073 -0.02513 -0.01609 -0.00580 -0.01495
|
|
204 10F-3 -0.01284 0.00191 0.01157 -0.00864 0.01644
|
|
205 6 H 1S -0.01827 0.00739 0.05239 -0.02003 -0.00621
|
|
206 2S -0.70431 -0.88313 0.53196 -0.69484 0.13942
|
|
207 3S -0.29967 -1.46622 9.82358 -5.91960 -2.04287
|
|
208 4S 0.30375 -0.13302 0.44830 -0.29131 -0.04682
|
|
209 5PX -0.05461 -0.03265 0.07978 -0.02059 -0.00141
|
|
210 5PY 0.05457 -0.00070 0.06643 -0.00745 -0.03173
|
|
211 5PZ 0.03009 0.00901 -0.15255 0.10815 0.03421
|
|
212 6PX 0.55114 0.42724 -0.79748 0.30819 -0.01827
|
|
213 6PY -0.49438 0.06618 -0.74008 0.12005 0.39366
|
|
214 6PZ -0.28376 -0.30200 1.63367 -1.20023 -0.35613
|
|
215 7PX -0.22509 0.52989 -1.98674 0.33168 0.11313
|
|
216 7PY -0.78448 -0.03300 -1.43342 0.39005 0.85117
|
|
217 7PZ 0.30903 -0.13634 3.09465 -2.21733 -0.93508
|
|
218 8D 0 -0.01866 -0.02173 0.01590 0.03054 0.00685
|
|
219 8D+1 0.00659 0.00179 0.01874 0.03106 -0.00147
|
|
220 8D-1 0.04220 0.01258 0.00974 0.02726 -0.02121
|
|
221 8D+2 -0.00075 0.00097 -0.01079 -0.01736 -0.02693
|
|
222 8D-2 -0.02989 -0.00460 0.01191 -0.00068 0.01208
|
|
223 9D 0 0.09389 0.14150 0.54968 -0.86558 -0.16431
|
|
224 9D+1 0.12899 0.21128 -0.89056 0.13418 0.13739
|
|
225 9D-1 -0.77113 -0.17028 -0.76458 -0.04624 0.55370
|
|
226 9D+2 -0.20959 -0.08718 0.14906 0.05370 0.41888
|
|
227 9D-2 0.43104 0.02147 0.20668 -0.02946 -0.23468
|
|
228 10F 0 -0.01259 0.00347 0.03423 -0.01998 0.00517
|
|
229 10F+1 0.01941 0.00472 -0.06218 0.04264 0.01210
|
|
230 10F-1 -0.03778 -0.00189 -0.05443 0.03131 0.03027
|
|
231 10F+2 -0.01616 -0.02351 0.01377 -0.02845 -0.00270
|
|
232 10F-2 0.00234 0.01432 0.04846 -0.00080 -0.01834
|
|
233 10F+3 0.03073 -0.02513 0.01609 -0.00580 -0.01495
|
|
234 10F-3 0.01284 0.00191 -0.01157 -0.00864 0.01644
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 3.84565 3.86440 3.87469 3.94552 3.99194
|
|
1 1 C 1S 0.00000 -0.00588 0.00000 -0.00002 0.00000
|
|
2 2S 0.00000 0.11563 0.00000 0.00696 0.00000
|
|
3 3S 0.00000 0.40237 0.00000 0.12301 0.00000
|
|
4 4S 0.00000 4.28741 0.00000 0.11557 0.00000
|
|
5 5S 0.00000 3.29344 0.00000 0.31601 0.00000
|
|
6 6PX 0.00000 -0.03593 0.00000 0.01823 0.00000
|
|
7 6PY 0.00000 0.09178 0.00000 0.01555 0.00000
|
|
8 6PZ 0.07131 0.00000 0.00159 0.00000 -0.02002
|
|
9 7PX 0.00000 -0.34342 0.00000 0.21039 0.00000
|
|
10 7PY 0.00000 0.71981 0.00000 -0.06513 0.00000
|
|
11 7PZ 0.05587 0.00000 -0.58613 0.00000 -0.19351
|
|
12 8PX 0.00000 -0.89645 0.00000 0.38475 0.00000
|
|
13 8PY 0.00000 1.61435 0.00000 1.89794 0.00000
|
|
14 8PZ 3.78505 0.00000 -1.44997 0.00000 -1.28390
|
|
15 9PX 0.00000 -0.32772 0.00000 0.28381 0.00000
|
|
16 9PY 0.00000 -0.18251 0.00000 0.18818 0.00000
|
|
17 9PZ 0.70678 0.00000 -0.20241 0.00000 -0.01406
|
|
18 10D 0 0.00000 -0.04336 0.00000 -0.00476 0.00000
|
|
19 10D+1 -0.02177 0.00000 0.01781 0.00000 0.01713
|
|
20 10D-1 -0.01360 0.00000 0.02154 0.00000 0.08171
|
|
21 10D+2 0.00000 -0.09938 0.00000 -0.00741 0.00000
|
|
22 10D-2 0.00000 -0.00906 0.00000 0.05676 0.00000
|
|
23 11D 0 0.00000 0.00129 0.00000 0.26327 0.00000
|
|
24 11D+1 0.27768 0.00000 -0.50865 0.00000 0.16842
|
|
25 11D-1 0.88092 0.00000 0.09587 0.00000 -1.15681
|
|
26 11D+2 0.00000 0.57160 0.00000 -0.38664 0.00000
|
|
27 11D-2 0.00000 0.05188 0.00000 -0.61726 0.00000
|
|
28 12D 0 0.00000 -0.01589 0.00000 0.90209 0.00000
|
|
29 12D+1 -0.11362 0.00000 -0.23263 0.00000 1.27239
|
|
30 12D-1 0.68838 0.00000 -0.13721 0.00000 -0.29356
|
|
31 12D+2 0.00000 -0.10516 0.00000 -0.39723 0.00000
|
|
32 12D-2 0.00000 -0.22276 0.00000 0.12131 0.00000
|
|
33 13F 0 -0.01453 0.00000 0.02740 0.00000 -0.05626
|
|
34 13F+1 0.00000 0.05974 0.00000 -0.00541 0.00000
|
|
35 13F-1 0.00000 -0.01816 0.00000 0.00612 0.00000
|
|
36 13F+2 0.03781 0.00000 -0.00424 0.00000 -0.05589
|
|
37 13F-2 0.01245 0.00000 -0.03402 0.00000 -0.00331
|
|
38 13F+3 0.00000 -0.01989 0.00000 -0.06518 0.00000
|
|
39 13F-3 0.00000 -0.00897 0.00000 -0.01918 0.00000
|
|
40 14F 0 1.41172 0.00000 -1.34513 0.00000 1.44172
|
|
41 14F+1 0.00000 -0.38846 0.00000 0.09577 0.00000
|
|
42 14F-1 0.00000 0.22015 0.00000 -0.48503 0.00000
|
|
43 14F+2 -1.23530 0.00000 0.54172 0.00000 1.19565
|
|
44 14F-2 0.29864 0.00000 0.45747 0.00000 -1.04965
|
|
45 14F+3 0.00000 -0.23729 0.00000 1.39406 0.00000
|
|
46 14F-3 0.00000 0.13805 0.00000 0.95284 0.00000
|
|
47 15G 0 0.00000 -0.01519 0.00000 0.03177 0.00000
|
|
48 15G+1 0.03064 0.00000 -0.04891 0.00000 0.03991
|
|
49 15G-1 0.16754 0.00000 -0.00835 0.00000 0.08676
|
|
50 15G+2 0.00000 -0.06037 0.00000 0.03927 0.00000
|
|
51 15G-2 0.00000 0.01241 0.00000 0.04911 0.00000
|
|
52 15G+3 -0.04688 0.00000 -0.07724 0.00000 0.11408
|
|
53 15G-3 -0.01185 0.00000 0.09639 0.00000 0.07181
|
|
54 15G+4 0.00000 -0.02392 0.00000 -0.13470 0.00000
|
|
55 15G-4 0.00000 -0.02295 0.00000 0.04336 0.00000
|
|
56 2 S 1S 0.00000 -0.00452 0.00000 -0.01908 0.00000
|
|
57 2S 0.00000 0.01702 0.00000 0.02754 0.00000
|
|
58 3S 0.00000 -0.03581 0.00000 -0.18489 0.00000
|
|
59 4S 0.00000 0.06699 0.00000 -0.17754 0.00000
|
|
60 5S 0.00000 -0.97999 0.00000 -1.56267 0.00000
|
|
61 6S 0.00000 0.47588 0.00000 0.27007 0.00000
|
|
62 7PX 0.00000 -0.01535 0.00000 0.09620 0.00000
|
|
63 7PY 0.00000 0.06187 0.00000 0.02925 0.00000
|
|
64 7PZ -0.00505 0.00000 -0.01170 0.00000 0.00101
|
|
65 8PX 0.00000 0.01783 0.00000 -0.02376 0.00000
|
|
66 8PY 0.00000 -0.12642 0.00000 -0.01682 0.00000
|
|
67 8PZ 0.03743 0.00000 0.06477 0.00000 0.02001
|
|
68 9PX 0.00000 0.16794 0.00000 -0.75905 0.00000
|
|
69 9PY 0.00000 -0.42801 0.00000 -0.30240 0.00000
|
|
70 9PZ 0.00796 0.00000 0.07685 0.00000 -0.09879
|
|
71 10PX 0.00000 -0.58411 0.00000 -0.69866 0.00000
|
|
72 10PY 0.00000 0.48413 0.00000 1.21690 0.00000
|
|
73 10PZ 0.06649 0.00000 -0.18048 0.00000 0.38807
|
|
74 11PX 0.00000 -0.10754 0.00000 0.07405 0.00000
|
|
75 11PY 0.00000 0.45524 0.00000 0.22806 0.00000
|
|
76 11PZ -0.23092 0.00000 -0.30152 0.00000 -0.03953
|
|
77 12D 0 0.00000 -0.52534 0.00000 -0.23808 0.00000
|
|
78 12D+1 0.26452 0.00000 -0.31606 0.00000 -0.27170
|
|
79 12D-1 -0.62182 0.00000 -0.87290 0.00000 0.14799
|
|
80 12D+2 0.00000 -1.16063 0.00000 -0.49759 0.00000
|
|
81 12D-2 0.00000 -0.26769 0.00000 0.75239 0.00000
|
|
82 13D 0 0.00000 0.33086 0.00000 -0.10826 0.00000
|
|
83 13D+1 0.10965 0.00000 0.45140 0.00000 -0.39927
|
|
84 13D-1 0.56698 0.00000 0.64008 0.00000 0.73314
|
|
85 13D+2 0.00000 0.29807 0.00000 -0.32322 0.00000
|
|
86 13D-2 0.00000 -0.28117 0.00000 0.53857 0.00000
|
|
87 14D 0 0.00000 -0.13419 0.00000 0.38761 0.00000
|
|
88 14D+1 -0.06228 0.00000 -0.30026 0.00000 0.29911
|
|
89 14D-1 -0.39045 0.00000 -0.39972 0.00000 -0.40684
|
|
90 14D+2 0.00000 -0.03310 0.00000 -0.14013 0.00000
|
|
91 14D-2 0.00000 0.18286 0.00000 -0.26353 0.00000
|
|
92 15F 0 0.11508 0.00000 0.67052 0.00000 -0.20675
|
|
93 15F+1 0.00000 0.36583 0.00000 -0.50391 0.00000
|
|
94 15F-1 0.00000 -0.70059 0.00000 -0.56676 0.00000
|
|
95 15F+2 0.81863 0.00000 0.52042 0.00000 -0.34897
|
|
96 15F-2 0.27472 0.00000 -0.37375 0.00000 -0.68006
|
|
97 15F+3 0.00000 0.04149 0.00000 -0.58680 0.00000
|
|
98 15F-3 0.00000 -0.99352 0.00000 0.17248 0.00000
|
|
99 16F 0 -0.24983 0.00000 -0.66175 0.00000 -0.05606
|
|
100 16F+1 0.00000 -0.26436 0.00000 0.47901 0.00000
|
|
101 16F-1 0.00000 0.67032 0.00000 0.30832 0.00000
|
|
102 16F+2 -0.65857 0.00000 -0.48452 0.00000 -0.20723
|
|
103 16F-2 -0.21043 0.00000 0.45418 0.00000 0.37603
|
|
104 16F+3 0.00000 -0.00482 0.00000 0.01125 0.00000
|
|
105 16F-3 0.00000 0.72730 0.00000 0.13780 0.00000
|
|
106 17G 0 0.00000 0.10034 0.00000 0.55053 0.00000
|
|
107 17G+1 -0.27038 0.00000 0.00181 0.00000 0.37527
|
|
108 17G-1 -0.15198 0.00000 0.53347 0.00000 -0.33141
|
|
109 17G+2 0.00000 0.41586 0.00000 0.02728 0.00000
|
|
110 17G-2 0.00000 0.32617 0.00000 -0.25810 0.00000
|
|
111 17G+3 0.09034 0.00000 -0.08141 0.00000 0.62350
|
|
112 17G-3 0.58800 0.00000 -0.14244 0.00000 -0.25853
|
|
113 17G+4 0.00000 0.23093 0.00000 -0.26043 0.00000
|
|
114 17G-4 0.00000 -0.15073 0.00000 -0.36822 0.00000
|
|
115 3 H 1S 0.00000 0.01574 0.00000 0.01080 0.00000
|
|
116 2S 0.00000 0.03135 0.00000 -0.48789 0.00000
|
|
117 3S 0.00000 0.48929 0.00000 2.39048 0.00000
|
|
118 4S 0.00000 0.00802 0.00000 0.07116 0.00000
|
|
119 5PX 0.00000 -0.00062 0.00000 0.02821 0.00000
|
|
120 5PY 0.00000 -0.02512 0.00000 -0.00820 0.00000
|
|
121 5PZ 0.01161 0.00000 0.01031 0.00000 0.00204
|
|
122 6PX 0.00000 0.00340 0.00000 -0.23463 0.00000
|
|
123 6PY 0.00000 0.25125 0.00000 -0.06727 0.00000
|
|
124 6PZ -0.12184 0.00000 -0.08215 0.00000 0.06007
|
|
125 7PX 0.00000 -0.08547 0.00000 -1.56373 0.00000
|
|
126 7PY 0.00000 0.18441 0.00000 -0.07242 0.00000
|
|
127 7PZ -0.28805 0.00000 0.12523 0.00000 0.11727
|
|
128 8D 0 0.00000 0.01140 0.00000 0.01712 0.00000
|
|
129 8D+1 0.00810 0.00000 -0.00102 0.00000 0.01716
|
|
130 8D-1 0.03293 0.00000 -0.01698 0.00000 -0.00240
|
|
131 8D+2 0.00000 0.00534 0.00000 -0.08609 0.00000
|
|
132 8D-2 0.00000 -0.01371 0.00000 0.00639 0.00000
|
|
133 9D 0 0.00000 -0.08250 0.00000 -0.20493 0.00000
|
|
134 9D+1 0.08528 0.00000 0.05155 0.00000 -0.16420
|
|
135 9D-1 -0.29115 0.00000 0.22911 0.00000 0.08576
|
|
136 9D+2 0.00000 -0.09547 0.00000 0.87010 0.00000
|
|
137 9D-2 0.00000 -0.07029 0.00000 -0.09652 0.00000
|
|
138 10F 0 0.02300 0.00000 0.00661 0.00000 0.03857
|
|
139 10F+1 0.00000 0.00251 0.00000 -0.01046 0.00000
|
|
140 10F-1 0.00000 -0.00639 0.00000 -0.00813 0.00000
|
|
141 10F+2 -0.03074 0.00000 -0.01236 0.00000 0.00735
|
|
142 10F-2 -0.02392 0.00000 0.00913 0.00000 -0.01955
|
|
143 10F+3 0.00000 0.01530 0.00000 0.03884 0.00000
|
|
144 10F-3 0.00000 0.05792 0.00000 0.00112 0.00000
|
|
145 4 H 1S 0.00000 -0.00423 0.00000 0.00065 0.00000
|
|
146 2S 0.00000 0.35601 0.00000 0.09667 0.00000
|
|
147 3S 0.00000 -4.21422 0.00000 0.76264 0.00000
|
|
148 4S 0.00000 -0.62296 0.00000 0.10646 0.00000
|
|
149 5PX 0.00000 0.05285 0.00000 0.02811 0.00000
|
|
150 5PY 0.00000 -0.00660 0.00000 0.11580 0.00000
|
|
151 5PZ -0.06531 0.00000 0.06374 0.00000 -0.00822
|
|
152 6PX 0.00000 -0.56321 0.00000 -0.23458 0.00000
|
|
153 6PY 0.00000 0.12717 0.00000 -1.28892 0.00000
|
|
154 6PZ 0.79690 0.00000 -0.69554 0.00000 0.10670
|
|
155 7PX 0.00000 -1.88517 0.00000 -0.10032 0.00000
|
|
156 7PY 0.00000 0.83254 0.00000 -0.91115 0.00000
|
|
157 7PZ -0.26151 0.00000 -0.27762 0.00000 0.69259
|
|
158 8D 0 0.00000 -0.01353 0.00000 -0.00519 0.00000
|
|
159 8D+1 0.01999 0.00000 0.00726 0.00000 -0.02746
|
|
160 8D-1 0.02034 0.00000 -0.02265 0.00000 0.01811
|
|
161 8D+2 0.00000 0.02844 0.00000 0.01894 0.00000
|
|
162 8D-2 0.00000 -0.02718 0.00000 0.03463 0.00000
|
|
163 9D 0 0.00000 0.34740 0.00000 0.00553 0.00000
|
|
164 9D+1 0.21030 0.00000 -0.43366 0.00000 0.27763
|
|
165 9D-1 -0.30771 0.00000 0.32233 0.00000 -0.22607
|
|
166 9D+2 0.00000 -0.54044 0.00000 -0.53523 0.00000
|
|
167 9D-2 0.00000 0.59236 0.00000 -1.01745 0.00000
|
|
168 10F 0 0.00488 0.00000 0.02252 0.00000 0.06562
|
|
169 10F+1 0.00000 0.00447 0.00000 -0.00140 0.00000
|
|
170 10F-1 0.00000 -0.00852 0.00000 0.00470 0.00000
|
|
171 10F+2 0.05140 0.00000 -0.04036 0.00000 0.04976
|
|
172 10F-2 -0.00732 0.00000 0.01285 0.00000 -0.02082
|
|
173 10F+3 0.00000 -0.00828 0.00000 -0.05994 0.00000
|
|
174 10F-3 0.00000 0.02070 0.00000 -0.05896 0.00000
|
|
175 5 H 1S -0.00199 -0.01273 0.00322 -0.00200 -0.00681
|
|
176 2S -0.69834 0.29786 -0.33426 0.11847 0.12753
|
|
177 3S -2.38197 -2.34091 2.31608 -1.27195 0.72581
|
|
178 4S -0.14936 -0.25466 0.23267 -0.16558 0.05653
|
|
179 5PX -0.10065 -0.01730 0.05860 0.00764 0.01287
|
|
180 5PY -0.00823 0.02026 0.02233 -0.02321 -0.09526
|
|
181 5PZ -0.00486 -0.03383 -0.01299 0.00080 0.07022
|
|
182 6PX 1.15788 0.15052 -0.65946 -0.06840 -0.10875
|
|
183 6PY 0.11877 -0.15364 -0.29976 0.22810 1.03318
|
|
184 6PZ 0.14706 0.34030 0.19675 -0.00499 -0.73807
|
|
185 7PX 1.02653 0.61076 -0.71156 0.33146 -0.65095
|
|
186 7PY -0.01361 0.48340 -0.98559 0.27651 0.39535
|
|
187 7PZ 0.36117 0.76567 -0.70567 0.21024 -0.58282
|
|
188 8D 0 -0.00966 0.01860 -0.00451 -0.00709 -0.00399
|
|
189 8D+1 -0.00505 0.01359 -0.01036 0.00436 -0.02659
|
|
190 8D-1 -0.03331 0.01056 -0.01270 -0.00179 0.01852
|
|
191 8D+2 0.01347 0.00315 0.01568 0.01890 -0.00960
|
|
192 8D-2 0.01625 0.01020 -0.02539 0.00930 0.01011
|
|
193 9D 0 0.22942 -0.26297 -0.27505 0.06220 0.51899
|
|
194 9D+1 -0.51174 -0.27533 0.39353 0.04603 0.51479
|
|
195 9D-1 0.30506 -0.16067 0.35859 -0.13937 -0.47990
|
|
196 9D+2 -0.46167 -0.06839 -0.18329 -0.10539 0.27353
|
|
197 9D-2 -0.43599 -0.16068 0.54755 -0.14294 -0.27651
|
|
198 10F 0 -0.03869 0.00151 0.03041 -0.00893 -0.04853
|
|
199 10F+1 0.01943 0.00039 -0.01731 0.00405 -0.03527
|
|
200 10F-1 -0.01877 0.00947 -0.02586 -0.00122 0.02360
|
|
201 10F+2 0.02466 0.00983 -0.00224 -0.04313 -0.01686
|
|
202 10F-2 0.02097 0.00758 -0.01856 0.01217 0.01471
|
|
203 10F+3 0.01955 0.00416 -0.01050 0.02875 -0.05065
|
|
204 10F-3 0.00225 -0.00603 -0.03963 0.01611 -0.00657
|
|
205 6 H 1S 0.00199 -0.01273 -0.00322 -0.00200 0.00681
|
|
206 2S 0.69834 0.29786 0.33426 0.11847 -0.12753
|
|
207 3S 2.38197 -2.34091 -2.31608 -1.27195 -0.72581
|
|
208 4S 0.14936 -0.25466 -0.23267 -0.16558 -0.05653
|
|
209 5PX 0.10065 -0.01730 -0.05860 0.00764 -0.01287
|
|
210 5PY 0.00823 0.02026 -0.02233 -0.02321 0.09526
|
|
211 5PZ -0.00486 0.03383 -0.01299 -0.00080 0.07022
|
|
212 6PX -1.15788 0.15052 0.65946 -0.06840 0.10875
|
|
213 6PY -0.11877 -0.15364 0.29976 0.22810 -1.03318
|
|
214 6PZ 0.14706 -0.34030 0.19675 0.00499 -0.73807
|
|
215 7PX -1.02653 0.61076 0.71156 0.33146 0.65095
|
|
216 7PY 0.01361 0.48340 0.98559 0.27651 -0.39535
|
|
217 7PZ 0.36117 -0.76567 -0.70567 -0.21024 -0.58282
|
|
218 8D 0 0.00966 0.01860 0.00451 -0.00709 0.00399
|
|
219 8D+1 -0.00505 -0.01359 -0.01036 -0.00436 -0.02659
|
|
220 8D-1 -0.03331 -0.01056 -0.01270 0.00179 0.01852
|
|
221 8D+2 -0.01347 0.00315 -0.01568 0.01890 0.00960
|
|
222 8D-2 -0.01625 0.01020 0.02539 0.00930 -0.01011
|
|
223 9D 0 -0.22942 -0.26297 0.27505 0.06220 -0.51899
|
|
224 9D+1 -0.51174 0.27533 0.39353 -0.04603 0.51479
|
|
225 9D-1 0.30506 0.16067 0.35859 0.13937 -0.47990
|
|
226 9D+2 0.46167 -0.06839 0.18329 -0.10539 -0.27353
|
|
227 9D-2 0.43599 -0.16068 -0.54755 -0.14294 0.27651
|
|
228 10F 0 -0.03869 -0.00151 0.03041 0.00893 -0.04853
|
|
229 10F+1 -0.01943 0.00039 0.01731 0.00405 0.03527
|
|
230 10F-1 0.01877 0.00947 0.02586 -0.00122 -0.02360
|
|
231 10F+2 0.02466 -0.00983 -0.00224 0.04313 -0.01686
|
|
232 10F-2 0.02097 -0.00758 -0.01856 -0.01217 0.01471
|
|
233 10F+3 -0.01955 0.00416 0.01050 0.02875 0.05065
|
|
234 10F-3 -0.00225 -0.00603 0.03963 0.01611 0.00657
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 4.00713 4.04191 4.15086 4.16364 4.17553
|
|
1 1 C 1S -0.08088 -0.00057 0.00134 0.00000 -0.00226
|
|
2 2S 0.36092 -0.03092 0.00070 0.00000 0.01826
|
|
3 3S 0.39983 -1.37264 0.08151 0.00000 0.44001
|
|
4 4S 13.57926 5.25805 -0.16678 0.00000 -1.59291
|
|
5 5S 5.88041 2.34710 0.20838 0.00000 -0.45864
|
|
6 6PX 0.04262 0.03376 0.11913 0.00000 0.10414
|
|
7 6PY -0.02463 0.01329 0.01064 0.00000 0.01152
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.12810 0.00000
|
|
9 7PX 0.15274 0.11559 0.66342 0.00000 0.59680
|
|
10 7PY 0.72988 0.48870 -0.03875 0.00000 -0.10886
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.58195 0.00000
|
|
12 8PX 1.36571 1.05331 3.78471 0.00000 2.63210
|
|
13 8PY 1.85419 -3.41435 1.26891 0.00000 1.48677
|
|
14 8PZ 0.00000 0.00000 0.00000 -4.03417 0.00000
|
|
15 9PX 0.35705 0.34163 0.76882 0.00000 0.21215
|
|
16 9PY -0.09515 -0.65098 0.16991 0.00000 0.19758
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.77998 0.00000
|
|
18 10D 0 -0.02835 -0.02370 -0.06715 0.00000 -0.02089
|
|
19 10D+1 0.00000 0.00000 0.00000 0.06949 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.04788 0.00000
|
|
21 10D+2 -0.00262 -0.02693 0.03844 0.00000 0.01991
|
|
22 10D-2 -0.00686 0.03232 -0.04013 0.00000 0.03158
|
|
23 11D 0 0.80461 1.04426 2.84587 0.00000 -0.36217
|
|
24 11D+1 0.00000 0.00000 0.00000 -3.47783 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.85071 0.00000
|
|
26 11D+2 0.37227 1.08014 -1.85944 0.00000 -0.23550
|
|
27 11D-2 0.44344 0.19268 0.35182 0.00000 1.38705
|
|
28 12D 0 0.31116 0.54628 2.61971 0.00000 -1.26519
|
|
29 12D+1 0.00000 0.00000 0.00000 -3.27247 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.51259 0.00000
|
|
31 12D+2 0.18441 -0.32829 -1.20966 0.00000 0.52016
|
|
32 12D-2 0.38159 0.61342 -0.72323 0.00000 2.78172
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00628 0.00000
|
|
34 13F+1 0.06977 -0.01404 0.00341 0.00000 -0.00388
|
|
35 13F-1 0.03009 0.00913 0.00644 0.00000 0.02271
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00100 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00242 0.00000
|
|
38 13F+3 -0.01158 -0.02624 0.00365 0.00000 -0.01044
|
|
39 13F-3 0.02003 -0.00896 -0.01254 0.00000 -0.02220
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.22263 0.00000
|
|
41 14F+1 0.29227 1.65133 -0.18225 0.00000 -0.26170
|
|
42 14F-1 0.38055 -0.38842 1.35681 0.00000 0.15336
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.24533 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -1.95526 0.00000
|
|
45 14F+3 -0.05657 0.42612 0.75714 0.00000 0.09638
|
|
46 14F-3 -0.02937 -0.08639 -0.76538 0.00000 -0.07776
|
|
47 15G 0 0.01507 0.03803 -0.03427 0.00000 -0.10892
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.04739 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.07027 0.00000
|
|
50 15G+2 0.05091 0.08992 0.02921 0.00000 0.03072
|
|
51 15G-2 0.10040 0.07421 0.02856 0.00000 0.03783
|
|
52 15G+3 0.00000 0.00000 0.00000 0.02244 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.06257 0.00000
|
|
54 15G+4 0.08693 0.01636 -0.06812 0.00000 -0.05175
|
|
55 15G-4 0.01972 0.06422 0.03942 0.00000 0.05100
|
|
56 2 S 1S 0.00103 0.03331 -0.00294 0.00000 0.00421
|
|
57 2S 0.00731 -0.04022 -0.00478 0.00000 -0.00042
|
|
58 3S 0.02308 0.34777 -0.04514 0.00000 0.05064
|
|
59 4S 0.58666 1.65109 -0.83156 0.00000 0.30056
|
|
60 5S -1.37599 -1.44903 2.20877 0.00000 -0.51596
|
|
61 6S -1.63433 -0.79134 0.98270 0.00000 -0.15112
|
|
62 7PX 0.04809 -0.02555 -0.06369 0.00000 0.01073
|
|
63 7PY -0.02320 -0.04867 0.02379 0.00000 0.02261
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00549 0.00000
|
|
65 8PX -0.01287 -0.01573 0.04683 0.00000 -0.00975
|
|
66 8PY 0.05851 -0.00933 0.00827 0.00000 -0.02325
|
|
67 8PZ 0.00000 0.00000 0.00000 -0.03910 0.00000
|
|
68 9PX -0.35157 0.14761 0.38312 0.00000 -0.01989
|
|
69 9PY 0.24493 0.50844 -0.25554 0.00000 -0.36475
|
|
70 9PZ 0.00000 0.00000 0.00000 -0.05072 0.00000
|
|
71 10PX -0.37629 1.15523 1.09589 0.00000 -0.15870
|
|
72 10PY -0.94148 -2.23129 0.68062 0.00000 1.56110
|
|
73 10PZ 0.00000 0.00000 0.00000 0.32205 0.00000
|
|
74 11PX -0.00716 0.20355 0.03247 0.00000 -0.06495
|
|
75 11PY -0.46127 -0.16064 0.07830 0.00000 0.17436
|
|
76 11PZ 0.00000 0.00000 0.00000 0.14809 0.00000
|
|
77 12D 0 0.26082 -0.07375 -0.32468 0.00000 0.26536
|
|
78 12D+1 0.00000 0.00000 0.00000 0.15307 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.30176 0.00000
|
|
80 12D+2 0.53635 0.76077 0.04543 0.00000 -0.95400
|
|
81 12D-2 0.08375 0.32993 -0.04973 0.00000 1.14698
|
|
82 13D 0 0.30078 0.50733 -0.25749 0.00000 0.18469
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.22689 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.03898 0.00000
|
|
85 13D+2 0.19167 0.80700 0.33996 0.00000 -0.41971
|
|
86 13D-2 0.40206 0.60815 0.08873 0.00000 1.39965
|
|
87 14D 0 -0.07197 -0.40562 -0.01989 0.00000 -0.13561
|
|
88 14D+1 0.00000 0.00000 0.00000 0.13627 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 -0.02122 0.00000
|
|
90 14D+2 -0.33370 -0.37389 0.13032 0.00000 0.31138
|
|
91 14D-2 -0.17168 -0.38160 -0.10237 0.00000 -0.91550
|
|
92 15F 0 0.00000 0.00000 0.00000 -0.08876 0.00000
|
|
93 15F+1 -0.02610 0.04904 0.03740 0.00000 0.06809
|
|
94 15F-1 0.33290 -0.16868 -0.11115 0.00000 -0.05610
|
|
95 15F+2 0.00000 0.00000 0.00000 -0.11614 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.03695 0.00000
|
|
97 15F+3 0.25009 -0.28271 -0.10981 0.00000 -1.19731
|
|
98 15F-3 0.60383 0.63806 -0.04264 0.00000 0.09142
|
|
99 16F 0 0.00000 0.00000 0.00000 0.08524 0.00000
|
|
100 16F+1 0.07349 -0.16206 -0.20785 0.00000 -0.01038
|
|
101 16F-1 -0.20933 0.09336 0.09048 0.00000 -0.04307
|
|
102 16F+2 0.00000 0.00000 0.00000 0.02955 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 -0.13091 0.00000
|
|
104 16F+3 -0.24118 -0.02123 0.31703 0.00000 0.47259
|
|
105 16F-3 -0.11216 -0.27474 0.08763 0.00000 0.31275
|
|
106 17G 0 -0.12590 0.19571 -0.16116 0.00000 -0.22078
|
|
107 17G+1 0.00000 0.00000 0.00000 0.11271 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.05511 0.00000
|
|
109 17G+2 -0.43822 0.46745 -0.04271 0.00000 -0.01733
|
|
110 17G-2 0.06939 -0.25676 -0.10390 0.00000 -0.39635
|
|
111 17G+3 0.00000 0.00000 0.00000 0.16706 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.06402 0.00000
|
|
113 17G+4 -0.11205 -0.05251 0.11826 0.00000 0.11403
|
|
114 17G-4 0.12812 -0.07982 0.02202 0.00000 -0.12736
|
|
115 3 H 1S 0.01999 -0.00789 -0.01891 0.00000 -0.01177
|
|
116 2S -0.28373 0.56752 0.36629 0.00000 0.45898
|
|
117 3S 0.92004 -1.68538 -2.27338 0.00000 1.57668
|
|
118 4S -0.03605 -0.20505 -0.16448 0.00000 0.11716
|
|
119 5PX 0.02415 0.00469 -0.04056 0.00000 0.02034
|
|
120 5PY 0.00502 -0.00018 0.00417 0.00000 0.01115
|
|
121 5PZ 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
122 6PX -0.18639 -0.04423 0.33997 0.00000 -0.21642
|
|
123 6PY -0.11205 -0.04280 -0.08855 0.00000 -0.26626
|
|
124 6PZ 0.00000 0.00000 0.00000 0.02817 0.00000
|
|
125 7PX -0.69160 0.85847 1.22843 0.00000 -0.52367
|
|
126 7PY -0.30998 -0.52270 -0.43439 0.00000 -0.40106
|
|
127 7PZ 0.00000 0.00000 0.00000 0.03835 0.00000
|
|
128 8D 0 0.01349 -0.01507 -0.02005 0.00000 -0.01667
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00469 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 -0.00128 0.00000
|
|
131 8D+2 -0.04652 0.03403 0.03798 0.00000 0.01878
|
|
132 8D-2 0.00178 -0.00731 -0.03172 0.00000 -0.06239
|
|
133 9D 0 -0.15182 0.15444 0.31688 0.00000 0.11219
|
|
134 9D+1 0.00000 0.00000 0.00000 -0.05654 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 0.03918 0.00000
|
|
136 9D+2 0.48349 -0.25573 -0.42603 0.00000 0.08657
|
|
137 9D-2 0.14020 0.26407 0.41919 0.00000 0.63098
|
|
138 10F 0 0.00000 0.00000 0.00000 0.01525 0.00000
|
|
139 10F+1 0.00685 -0.00134 0.00137 0.00000 0.01104
|
|
140 10F-1 0.00832 -0.00739 -0.01557 0.00000 -0.03653
|
|
141 10F+2 0.00000 0.00000 0.00000 0.01733 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 -0.00195 0.00000
|
|
143 10F+3 0.01927 -0.02605 0.00818 0.00000 -0.02131
|
|
144 10F-3 -0.03230 -0.02706 0.00567 0.00000 0.01774
|
|
145 4 H 1S -0.04751 0.00553 -0.00976 0.00000 -0.02444
|
|
146 2S 0.28974 -0.44221 1.93421 0.00000 0.22564
|
|
147 3S -4.05894 0.29711 5.30323 0.00000 3.30772
|
|
148 4S -0.29122 0.05857 0.17371 0.00000 0.27252
|
|
149 5PX 0.06020 0.00385 -0.14602 0.00000 -0.04645
|
|
150 5PY -0.02698 -0.02592 0.06541 0.00000 -0.02382
|
|
151 5PZ 0.00000 0.00000 0.00000 0.11377 0.00000
|
|
152 6PX -0.65049 -0.18264 1.71824 0.00000 0.63955
|
|
153 6PY 0.29722 0.40926 -0.76648 0.00000 0.21936
|
|
154 6PZ 0.00000 0.00000 0.00000 -1.20604 0.00000
|
|
155 7PX -1.73652 0.19483 1.52221 0.00000 1.91374
|
|
156 7PY 0.84393 0.73123 -1.41614 0.00000 0.44098
|
|
157 7PZ 0.00000 0.00000 0.00000 -1.71923 0.00000
|
|
158 8D 0 -0.03444 -0.02871 0.00614 0.00000 -0.01207
|
|
159 8D+1 0.00000 0.00000 0.00000 0.11531 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
161 8D+2 0.04547 -0.04927 0.04822 0.00000 -0.04602
|
|
162 8D-2 -0.03432 -0.03828 0.01750 0.00000 -0.03962
|
|
163 9D 0 0.53801 0.42637 -0.63891 0.00000 -0.18895
|
|
164 9D+1 0.00000 0.00000 0.00000 -1.55264 0.00000
|
|
165 9D-1 0.00000 0.00000 0.00000 -0.02045 0.00000
|
|
166 9D+2 -0.49609 0.46204 0.22069 0.00000 0.75821
|
|
167 9D-2 0.63277 0.48695 -0.79341 0.00000 0.12009
|
|
168 10F 0 0.00000 0.00000 0.00000 0.03129 0.00000
|
|
169 10F+1 -0.01108 0.00110 0.00265 0.00000 -0.01795
|
|
170 10F-1 -0.02201 0.00614 -0.00517 0.00000 -0.00998
|
|
171 10F+2 0.00000 0.00000 0.00000 -0.00805 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
173 10F+3 0.01145 -0.01216 0.02091 0.00000 -0.01591
|
|
174 10F-3 0.01801 0.01083 -0.04292 0.00000 -0.01156
|
|
175 5 H 1S -0.04158 0.00605 0.00398 -0.01012 0.01233
|
|
176 2S -0.22907 -0.80947 -0.86188 1.82547 0.08736
|
|
177 3S -6.59899 -1.84766 -3.15061 4.82558 -1.41340
|
|
178 4S -0.56247 -0.14861 -0.15662 0.15759 -0.12687
|
|
179 5PX -0.06037 0.00779 -0.11651 0.00211 0.01932
|
|
180 5PY -0.04353 -0.09365 -0.02507 0.05335 0.02990
|
|
181 5PZ -0.09529 -0.01486 -0.02163 0.14732 -0.03530
|
|
182 6PX 0.69107 0.02520 1.27782 -0.09585 -0.14900
|
|
183 6PY 0.44039 1.19180 0.27425 -0.59318 -0.36741
|
|
184 6PZ 1.08104 0.30238 0.29550 -1.70661 0.38221
|
|
185 7PX 1.11101 0.05026 1.55443 0.27888 -0.60213
|
|
186 7PY 1.19457 1.01494 0.80789 -1.22698 -0.56430
|
|
187 7PZ 2.43048 0.20987 0.10538 -1.52903 1.49179
|
|
188 8D 0 0.03249 -0.03827 -0.07982 -0.01564 0.05368
|
|
189 8D+1 0.03972 -0.01348 0.03771 0.05080 -0.01127
|
|
190 8D-1 0.03173 0.02429 -0.00151 -0.00439 -0.02020
|
|
191 8D+2 0.00765 -0.03947 0.03055 0.04940 0.01371
|
|
192 8D-2 0.01596 0.01439 0.01126 0.01009 -0.01323
|
|
193 9D 0 -0.61131 0.33354 0.76744 0.83180 -0.86609
|
|
194 9D+1 -0.81592 0.04561 -0.89147 -0.03695 0.09807
|
|
195 9D-1 -0.75597 -0.72794 -0.24604 0.53300 0.20964
|
|
196 9D+2 -0.03339 0.65439 -0.49276 -0.55397 -0.12697
|
|
197 9D-2 -0.34929 -0.37566 -0.27857 0.12785 0.18624
|
|
198 10F 0 -0.00167 -0.01543 -0.00955 -0.02571 0.00950
|
|
199 10F+1 -0.00571 -0.00041 0.00491 -0.00159 0.00893
|
|
200 10F-1 0.00645 0.02448 0.01040 -0.01926 0.00317
|
|
201 10F+2 -0.00169 -0.04759 0.02815 0.00228 -0.00968
|
|
202 10F-2 0.02718 0.01632 0.01075 -0.01190 -0.02038
|
|
203 10F+3 0.00247 0.00371 -0.00499 -0.00722 0.00058
|
|
204 10F-3 -0.01714 0.01923 0.01057 -0.00959 -0.01182
|
|
205 6 H 1S -0.04158 0.00605 0.00398 0.01012 0.01233
|
|
206 2S -0.22907 -0.80947 -0.86188 -1.82547 0.08736
|
|
207 3S -6.59899 -1.84766 -3.15061 -4.82558 -1.41340
|
|
208 4S -0.56247 -0.14861 -0.15662 -0.15759 -0.12687
|
|
209 5PX -0.06037 0.00779 -0.11651 -0.00211 0.01932
|
|
210 5PY -0.04353 -0.09365 -0.02507 -0.05335 0.02990
|
|
211 5PZ 0.09529 0.01486 0.02163 0.14732 0.03530
|
|
212 6PX 0.69107 0.02520 1.27782 0.09585 -0.14900
|
|
213 6PY 0.44039 1.19180 0.27425 0.59318 -0.36741
|
|
214 6PZ -1.08104 -0.30238 -0.29550 -1.70661 -0.38221
|
|
215 7PX 1.11101 0.05026 1.55443 -0.27888 -0.60213
|
|
216 7PY 1.19457 1.01494 0.80789 1.22698 -0.56430
|
|
217 7PZ -2.43048 -0.20987 -0.10538 -1.52903 -1.49179
|
|
218 8D 0 0.03249 -0.03827 -0.07982 0.01564 0.05368
|
|
219 8D+1 -0.03972 0.01348 -0.03771 0.05080 0.01127
|
|
220 8D-1 -0.03173 -0.02429 0.00151 -0.00439 0.02020
|
|
221 8D+2 0.00765 -0.03947 0.03055 -0.04940 0.01371
|
|
222 8D-2 0.01596 0.01439 0.01126 -0.01009 -0.01323
|
|
223 9D 0 -0.61131 0.33354 0.76744 -0.83180 -0.86609
|
|
224 9D+1 0.81592 -0.04561 0.89147 -0.03695 -0.09807
|
|
225 9D-1 0.75597 0.72794 0.24604 0.53300 -0.20964
|
|
226 9D+2 -0.03339 0.65439 -0.49276 0.55397 -0.12697
|
|
227 9D-2 -0.34929 -0.37566 -0.27857 -0.12785 0.18624
|
|
228 10F 0 0.00167 0.01543 0.00955 -0.02571 -0.00950
|
|
229 10F+1 -0.00571 -0.00041 0.00491 0.00159 0.00893
|
|
230 10F-1 0.00645 0.02448 0.01040 0.01926 0.00317
|
|
231 10F+2 0.00169 0.04759 -0.02815 0.00228 0.00968
|
|
232 10F-2 -0.02718 -0.01632 -0.01075 -0.01190 0.02038
|
|
233 10F+3 0.00247 0.00371 -0.00499 0.00722 0.00058
|
|
234 10F-3 -0.01714 0.01923 0.01057 0.00959 -0.01182
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 4.25208 4.26546 4.38819 4.49756 4.56348
|
|
1 1 C 1S 0.00000 -0.02578 0.00000 -0.00232 -0.00158
|
|
2 2S 0.00000 0.10589 0.00000 0.00473 -0.01291
|
|
3 3S 0.00000 0.38912 0.00000 0.28924 0.10820
|
|
4 4S 0.00000 3.40008 0.00000 -1.93676 -1.64549
|
|
5 5S 0.00000 3.36737 0.00000 -0.61591 -0.08281
|
|
6 6PX 0.00000 -0.06078 0.00000 0.03182 -0.02897
|
|
7 6PY 0.00000 -0.06982 0.00000 -0.01975 -0.09274
|
|
8 6PZ -0.12177 0.00000 -0.00178 0.00000 0.00000
|
|
9 7PX 0.00000 0.05954 0.00000 0.16334 -0.21318
|
|
10 7PY 0.00000 0.17309 0.00000 0.10699 0.11343
|
|
11 7PZ -0.56032 0.00000 0.00906 0.00000 0.00000
|
|
12 8PX 0.00000 -1.67070 0.00000 1.75424 -0.74166
|
|
13 8PY 0.00000 0.50303 0.00000 -1.52609 -1.41977
|
|
14 8PZ -3.39778 0.00000 -0.04514 0.00000 0.00000
|
|
15 9PX 0.00000 -0.01448 0.00000 -0.22776 -0.11843
|
|
16 9PY 0.00000 -0.35112 0.00000 -0.35596 -0.70955
|
|
17 9PZ -0.22526 0.00000 -0.06620 0.00000 0.00000
|
|
18 10D 0 0.00000 0.03440 0.00000 -0.01287 0.01499
|
|
19 10D+1 0.04014 0.00000 0.00857 0.00000 0.00000
|
|
20 10D-1 -0.05153 0.00000 0.00256 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00106 0.00000 0.02794 -0.03542
|
|
22 10D-2 0.00000 -0.01430 0.00000 0.03360 -0.00178
|
|
23 11D 0 0.00000 -0.81636 0.00000 0.47214 -0.24909
|
|
24 11D+1 -0.14439 0.00000 -0.08691 0.00000 0.00000
|
|
25 11D-1 -1.54828 0.00000 -0.08505 0.00000 0.00000
|
|
26 11D+2 0.00000 0.07391 0.00000 -0.62967 -0.50134
|
|
27 11D-2 0.00000 -0.54523 0.00000 0.82783 -0.35937
|
|
28 12D 0 0.00000 -0.50347 0.00000 0.09241 -0.05762
|
|
29 12D+1 0.72481 0.00000 -0.02664 0.00000 0.00000
|
|
30 12D-1 -3.28060 0.00000 0.35662 0.00000 0.00000
|
|
31 12D+2 0.00000 0.25910 0.00000 -0.74048 -0.86193
|
|
32 12D-2 0.00000 -0.25719 0.00000 0.97699 -1.19333
|
|
33 13F 0 0.02391 0.00000 -0.00615 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00726 0.00000 -0.01897 0.00877
|
|
35 13F-1 0.00000 0.00640 0.00000 0.00253 -0.02572
|
|
36 13F+2 0.04067 0.00000 -0.00447 0.00000 0.00000
|
|
37 13F-2 -0.02140 0.00000 0.00854 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.02356 0.00000 -0.05401 0.01949
|
|
39 13F-3 0.00000 -0.02768 0.00000 0.00974 -0.02186
|
|
40 14F 0 -0.13034 0.00000 0.31917 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.40224 0.00000 -0.25515 -0.38389
|
|
42 14F-1 0.00000 -0.85787 0.00000 0.62771 0.07436
|
|
43 14F+2 -0.51334 0.00000 -0.04719 0.00000 0.00000
|
|
44 14F-2 -0.39521 0.00000 -0.25226 0.00000 0.00000
|
|
45 14F+3 0.00000 0.25617 0.00000 0.27388 0.06056
|
|
46 14F-3 0.00000 0.97758 0.00000 -0.64832 0.29471
|
|
47 15G 0 0.00000 0.08150 0.00000 -0.00852 0.04436
|
|
48 15G+1 -0.08767 0.00000 0.01092 0.00000 0.00000
|
|
49 15G-1 -0.10329 0.00000 -0.00141 0.00000 0.00000
|
|
50 15G+2 0.00000 0.06825 0.00000 0.05754 -0.02265
|
|
51 15G-2 0.00000 -0.02291 0.00000 -0.01205 -0.02618
|
|
52 15G+3 0.08091 0.00000 0.04294 0.00000 0.00000
|
|
53 15G-3 -0.08503 0.00000 -0.00996 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.03217 0.00000 0.06353 -0.03295
|
|
55 15G-4 0.00000 -0.10016 0.00000 0.14063 0.06300
|
|
56 2 S 1S 0.00000 0.01692 0.00000 0.01553 0.03381
|
|
57 2S 0.00000 -0.02280 0.00000 -0.00322 0.00380
|
|
58 3S 0.00000 0.16953 0.00000 0.19500 0.44570
|
|
59 4S 0.00000 0.04658 0.00000 1.70087 4.45046
|
|
60 5S 0.00000 2.02509 0.00000 -2.82110 -8.43246
|
|
61 6S 0.00000 -0.78426 0.00000 -2.93043 -4.87275
|
|
62 7PX 0.00000 -0.10846 0.00000 0.02846 0.05189
|
|
63 7PY 0.00000 0.01085 0.00000 -0.03010 -0.01662
|
|
64 7PZ -0.03656 0.00000 0.01897 0.00000 0.00000
|
|
65 8PX 0.00000 -0.02076 0.00000 -0.07174 -0.25420
|
|
66 8PY 0.00000 -0.02769 0.00000 -0.09292 0.00431
|
|
67 8PZ 0.08817 0.00000 0.14680 0.00000 0.00000
|
|
68 9PX 0.00000 0.80748 0.00000 0.14502 0.69909
|
|
69 9PY 0.00000 0.03442 0.00000 0.52376 0.10164
|
|
70 9PZ 0.39338 0.00000 -0.42637 0.00000 0.00000
|
|
71 10PX 0.00000 1.41976 0.00000 -2.88410 -8.69554
|
|
72 10PY 0.00000 -0.85644 0.00000 -1.80007 0.03098
|
|
73 10PZ -1.43330 0.00000 1.56073 0.00000 0.00000
|
|
74 11PX 0.00000 0.28586 0.00000 -0.29668 -0.64409
|
|
75 11PY 0.00000 -0.25946 0.00000 -0.42075 -0.57218
|
|
76 11PZ -0.20259 0.00000 -0.04226 0.00000 0.00000
|
|
77 12D 0 0.00000 0.14099 0.00000 0.91568 1.49013
|
|
78 12D+1 0.02827 0.00000 0.44855 0.00000 0.00000
|
|
79 12D-1 -1.12115 0.00000 0.15914 0.00000 0.00000
|
|
80 12D+2 0.00000 0.35280 0.00000 -0.58198 -1.60891
|
|
81 12D-2 0.00000 0.96389 0.00000 -0.12033 -0.17098
|
|
82 13D 0 0.00000 -0.29154 0.00000 0.66536 1.82417
|
|
83 13D+1 -0.08605 0.00000 1.54834 0.00000 0.00000
|
|
84 13D-1 -0.84515 0.00000 -0.15096 0.00000 0.00000
|
|
85 13D+2 0.00000 0.78887 0.00000 -1.30132 -2.35924
|
|
86 13D-2 0.00000 -0.63573 0.00000 -0.75256 1.06201
|
|
87 14D 0 0.00000 -0.09118 0.00000 -0.24804 -0.54488
|
|
88 14D+1 0.08165 0.00000 -0.74668 0.00000 0.00000
|
|
89 14D-1 0.63567 0.00000 0.06288 0.00000 0.00000
|
|
90 14D+2 0.00000 0.04192 0.00000 0.47023 0.62175
|
|
91 14D-2 0.00000 0.22177 0.00000 0.32380 -0.33347
|
|
92 15F 0 0.66595 0.00000 -0.72735 0.00000 0.00000
|
|
93 15F+1 0.00000 0.15143 0.00000 0.37479 1.07995
|
|
94 15F-1 0.00000 -0.05794 0.00000 0.49058 -0.09313
|
|
95 15F+2 1.03481 0.00000 0.61122 0.00000 0.00000
|
|
96 15F-2 -0.13313 0.00000 -0.25872 0.00000 0.00000
|
|
97 15F+3 0.00000 -0.91950 0.00000 -1.14468 -0.56583
|
|
98 15F-3 0.00000 0.72900 0.00000 -0.67800 0.86973
|
|
99 16F 0 -0.20135 0.00000 -0.25397 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.25024 0.00000 0.13764 0.46191
|
|
101 16F-1 0.00000 0.08100 0.00000 0.03941 0.00141
|
|
102 16F+2 -0.26434 0.00000 0.41567 0.00000 0.00000
|
|
103 16F-2 -0.02917 0.00000 -0.07032 0.00000 0.00000
|
|
104 16F+3 0.00000 0.85807 0.00000 -0.23645 -0.77453
|
|
105 16F-3 0.00000 -0.28436 0.00000 -0.24603 0.38105
|
|
106 17G 0 0.00000 -0.05949 0.00000 -0.30410 -0.41260
|
|
107 17G+1 -0.00270 0.00000 -0.89312 0.00000 0.00000
|
|
108 17G-1 0.62255 0.00000 0.02880 0.00000 0.00000
|
|
109 17G+2 0.00000 0.16452 0.00000 0.15163 0.48703
|
|
110 17G-2 0.00000 -0.07908 0.00000 0.26636 -0.14220
|
|
111 17G+3 0.24937 0.00000 0.83525 0.00000 0.00000
|
|
112 17G-3 0.59360 0.00000 -0.32202 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.77148 0.00000 -0.63743 -0.76610
|
|
114 17G-4 0.00000 0.08778 0.00000 -1.06189 0.79076
|
|
115 3 H 1S 0.00000 -0.09444 0.00000 0.04172 0.12238
|
|
116 2S 0.00000 1.23020 0.00000 0.36139 1.24995
|
|
117 3S 0.00000 -3.11471 0.00000 4.13259 10.03840
|
|
118 4S 0.00000 -0.15258 0.00000 0.24831 0.19614
|
|
119 5PX 0.00000 -0.05500 0.00000 0.08462 0.32862
|
|
120 5PY 0.00000 -0.01405 0.00000 -0.10025 -0.00996
|
|
121 5PZ 0.00659 0.00000 0.09896 0.00000 0.00000
|
|
122 6PX 0.00000 0.45423 0.00000 -0.71027 -2.63561
|
|
123 6PY 0.00000 0.09168 0.00000 1.08396 -0.00792
|
|
124 6PZ -0.05665 0.00000 -1.11472 0.00000 0.00000
|
|
125 7PX 0.00000 1.79265 0.00000 -1.36572 -3.76784
|
|
126 7PY 0.00000 -0.83271 0.00000 1.50563 0.47052
|
|
127 7PZ -0.14017 0.00000 -1.11240 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.06868 0.00000 0.00068 -0.01306
|
|
129 8D+1 -0.00002 0.00000 -0.12415 0.00000 0.00000
|
|
130 8D-1 0.00779 0.00000 0.01691 0.00000 0.00000
|
|
131 8D+2 0.00000 0.08012 0.00000 0.03959 0.00275
|
|
132 8D-2 0.00000 -0.01913 0.00000 0.10693 -0.03267
|
|
133 9D 0 0.00000 0.71559 0.00000 -0.21497 -0.59429
|
|
134 9D+1 0.07224 0.00000 1.53059 0.00000 0.00000
|
|
135 9D-1 -0.08432 0.00000 -0.19257 0.00000 0.00000
|
|
136 9D+2 0.00000 -0.73827 0.00000 -0.09773 1.00446
|
|
137 9D-2 0.00000 0.25441 0.00000 -1.45589 0.05545
|
|
138 10F 0 0.01606 0.00000 0.02311 0.00000 0.00000
|
|
139 10F+1 0.00000 0.01084 0.00000 0.03388 0.12763
|
|
140 10F-1 0.00000 0.00347 0.00000 -0.02876 0.00029
|
|
141 10F+2 -0.01023 0.00000 -0.02017 0.00000 0.00000
|
|
142 10F-2 -0.01799 0.00000 -0.00010 0.00000 0.00000
|
|
143 10F+3 0.00000 0.02642 0.00000 -0.04901 -0.13292
|
|
144 10F-3 0.00000 0.00922 0.00000 0.04131 0.05287
|
|
145 4 H 1S 0.00000 0.00911 0.00000 -0.01144 0.02739
|
|
146 2S 0.00000 -0.58221 0.00000 1.02832 0.36156
|
|
147 3S 0.00000 -3.08985 0.00000 3.22560 -0.40710
|
|
148 4S 0.00000 -0.11423 0.00000 0.00294 -0.01345
|
|
149 5PX 0.00000 0.06519 0.00000 -0.06450 -0.01194
|
|
150 5PY 0.00000 0.03602 0.00000 -0.02314 0.03909
|
|
151 5PZ -0.03811 0.00000 -0.00428 0.00000 0.00000
|
|
152 6PX 0.00000 -0.83084 0.00000 0.88242 0.06289
|
|
153 6PY 0.00000 -0.53775 0.00000 0.23165 -0.37523
|
|
154 6PZ 0.37271 0.00000 0.06603 0.00000 0.00000
|
|
155 7PX 0.00000 -1.20121 0.00000 1.21134 -0.53353
|
|
156 7PY 0.00000 -0.12297 0.00000 -0.00917 -0.32189
|
|
157 7PZ 1.17218 0.00000 -0.02877 0.00000 0.00000
|
|
158 8D 0 0.00000 0.00916 0.00000 -0.01407 0.00280
|
|
159 8D+1 -0.02893 0.00000 0.00297 0.00000 0.00000
|
|
160 8D-1 0.00078 0.00000 0.00833 0.00000 0.00000
|
|
161 8D+2 0.00000 0.02852 0.00000 0.00195 0.02893
|
|
162 8D-2 0.00000 0.01650 0.00000 -0.02808 0.02188
|
|
163 9D 0 0.00000 0.06721 0.00000 -0.13260 0.05875
|
|
164 9D+1 0.59250 0.00000 -0.00991 0.00000 0.00000
|
|
165 9D-1 -0.03999 0.00000 -0.12066 0.00000 0.00000
|
|
166 9D+2 0.00000 -0.72751 0.00000 0.42773 -0.21277
|
|
167 9D-2 0.00000 -0.28975 0.00000 0.21176 -0.17703
|
|
168 10F 0 -0.02628 0.00000 0.00160 0.00000 0.00000
|
|
169 10F+1 0.00000 -0.01158 0.00000 -0.00920 -0.00184
|
|
170 10F-1 0.00000 -0.02885 0.00000 -0.01924 0.04250
|
|
171 10F+2 0.00530 0.00000 0.00989 0.00000 0.00000
|
|
172 10F-2 -0.02035 0.00000 0.00753 0.00000 0.00000
|
|
173 10F+3 0.00000 -0.01362 0.00000 0.00279 0.00820
|
|
174 10F-3 0.00000 -0.04706 0.00000 -0.00350 0.02633
|
|
175 5 H 1S -0.02006 -0.01576 -0.00255 -0.00339 -0.00941
|
|
176 2S 0.56595 1.00932 0.10123 -0.26398 0.13535
|
|
177 3S 3.69112 -1.53338 -0.13513 0.23367 1.76935
|
|
178 4S 0.19489 -0.31812 0.06370 0.26954 0.37050
|
|
179 5PX 0.03312 0.02730 -0.00917 -0.02057 0.00070
|
|
180 5PY 0.00252 0.01242 -0.00813 -0.00490 0.00668
|
|
181 5PZ 0.04685 0.00137 0.01111 -0.01817 0.01397
|
|
182 6PX -0.35956 -0.31963 0.11133 0.20224 -0.03824
|
|
183 6PY 0.02839 -0.11858 0.09630 -0.01496 -0.09544
|
|
184 6PZ -0.60893 0.00589 -0.15171 0.09854 -0.18618
|
|
185 7PX -1.37259 0.10131 0.09718 0.15684 0.04539
|
|
186 7PY 0.43162 0.51021 -0.04730 -0.34302 -0.29558
|
|
187 7PZ -1.32850 0.70071 -0.02689 -0.04815 -0.85610
|
|
188 8D 0 -0.01574 0.03695 0.00039 0.00377 -0.00452
|
|
189 8D+1 -0.01142 0.01364 0.00231 0.00820 0.00303
|
|
190 8D-1 0.02961 0.00774 0.00002 -0.01205 -0.00682
|
|
191 8D+2 -0.05105 0.00460 0.00350 0.01726 0.00558
|
|
192 8D-2 0.01539 0.01509 0.00327 -0.00816 0.00286
|
|
193 9D 0 0.37083 -0.32418 0.12041 -0.01715 0.17989
|
|
194 9D+1 0.47619 0.05826 -0.03563 -0.15525 0.03408
|
|
195 9D-1 -0.04731 -0.16298 -0.01244 0.07547 0.14898
|
|
196 9D+2 0.54985 0.09424 -0.02330 -0.19521 -0.11857
|
|
197 9D-2 -0.01966 -0.15596 -0.03140 -0.01382 0.03151
|
|
198 10F 0 0.01478 -0.00562 -0.01142 -0.01601 -0.00428
|
|
199 10F+1 -0.00431 -0.00009 -0.00130 -0.01022 0.00386
|
|
200 10F-1 0.01173 0.01545 0.00516 0.00257 0.00259
|
|
201 10F+2 0.01492 -0.01689 -0.00329 -0.01336 -0.01668
|
|
202 10F-2 0.00117 0.00733 0.00058 0.01000 0.01266
|
|
203 10F+3 0.02899 0.00858 -0.00787 0.00869 0.00849
|
|
204 10F-3 0.00521 0.00408 0.01083 -0.02703 0.00925
|
|
205 6 H 1S 0.02006 -0.01576 0.00255 -0.00339 -0.00941
|
|
206 2S -0.56595 1.00932 -0.10123 -0.26398 0.13535
|
|
207 3S -3.69112 -1.53338 0.13513 0.23367 1.76935
|
|
208 4S -0.19489 -0.31812 -0.06370 0.26954 0.37050
|
|
209 5PX -0.03312 0.02730 0.00917 -0.02057 0.00070
|
|
210 5PY -0.00252 0.01242 0.00813 -0.00490 0.00668
|
|
211 5PZ 0.04685 -0.00137 0.01111 0.01817 -0.01397
|
|
212 6PX 0.35956 -0.31963 -0.11133 0.20224 -0.03824
|
|
213 6PY -0.02839 -0.11858 -0.09630 -0.01496 -0.09544
|
|
214 6PZ -0.60893 -0.00589 -0.15171 -0.09854 0.18618
|
|
215 7PX 1.37259 0.10131 -0.09718 0.15684 0.04539
|
|
216 7PY -0.43162 0.51021 0.04730 -0.34302 -0.29558
|
|
217 7PZ -1.32850 -0.70071 -0.02689 0.04815 0.85610
|
|
218 8D 0 0.01574 0.03695 -0.00039 0.00377 -0.00452
|
|
219 8D+1 -0.01142 -0.01364 0.00231 -0.00820 -0.00303
|
|
220 8D-1 0.02961 -0.00774 0.00002 0.01205 0.00682
|
|
221 8D+2 0.05105 0.00460 -0.00350 0.01726 0.00558
|
|
222 8D-2 -0.01539 0.01509 -0.00327 -0.00816 0.00286
|
|
223 9D 0 -0.37083 -0.32418 -0.12041 -0.01715 0.17989
|
|
224 9D+1 0.47619 -0.05826 -0.03563 0.15525 -0.03408
|
|
225 9D-1 -0.04731 0.16298 -0.01244 -0.07547 -0.14898
|
|
226 9D+2 -0.54985 0.09424 0.02330 -0.19521 -0.11857
|
|
227 9D-2 0.01966 -0.15596 0.03140 -0.01382 0.03151
|
|
228 10F 0 0.01478 0.00562 -0.01142 0.01601 0.00428
|
|
229 10F+1 0.00431 -0.00009 0.00130 -0.01022 0.00386
|
|
230 10F-1 -0.01173 0.01545 -0.00516 0.00257 0.00259
|
|
231 10F+2 0.01492 0.01689 -0.00329 0.01336 0.01668
|
|
232 10F-2 0.00117 -0.00733 0.00058 -0.01000 -0.01266
|
|
233 10F+3 -0.02899 0.00858 0.00787 0.00869 0.00849
|
|
234 10F-3 -0.00521 0.00408 -0.01083 -0.02703 0.00925
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 4.63171 5.55651 5.59973 5.66797 5.69968
|
|
1 1 C 1S -0.03116 0.00000 -0.00166 0.00000 0.02306
|
|
2 2S 0.23971 0.00000 0.01140 0.00000 -0.14695
|
|
3 3S 2.66844 0.00000 0.26264 0.00000 -2.61995
|
|
4 4S -3.22616 0.00000 -0.78036 0.00000 5.80891
|
|
5 5S -3.36249 0.00000 -0.75534 0.00000 2.09565
|
|
6 6PX -0.03297 0.00000 -0.05780 0.00000 -0.24324
|
|
7 6PY 0.24360 0.00000 0.00488 0.00000 0.30614
|
|
8 6PZ 0.00000 0.21379 0.00000 -0.07100 0.00000
|
|
9 7PX -0.03651 0.00000 0.06189 0.00000 0.56664
|
|
10 7PY -0.93405 0.00000 -0.05645 0.00000 -0.21397
|
|
11 7PZ 0.00000 -0.38669 0.00000 0.06633 0.00000
|
|
12 8PX -0.61761 0.00000 -0.26484 0.00000 -2.83861
|
|
13 8PY 7.28896 0.00000 0.60917 0.00000 -1.94569
|
|
14 8PZ 0.00000 2.37774 0.00000 -0.90701 0.00000
|
|
15 9PX -0.06098 0.00000 0.12940 0.00000 -0.48827
|
|
16 9PY 1.91701 0.00000 0.29834 0.00000 -0.59990
|
|
17 9PZ 0.00000 0.12723 0.00000 -0.17068 0.00000
|
|
18 10D 0 0.05926 0.00000 0.13075 0.00000 0.08845
|
|
19 10D+1 0.00000 -0.11389 0.00000 -0.09019 0.00000
|
|
20 10D-1 0.00000 0.13664 0.00000 0.18340 0.00000
|
|
21 10D+2 0.07908 0.00000 -0.06605 0.00000 0.17759
|
|
22 10D-2 -0.00384 0.00000 -0.17228 0.00000 -0.00961
|
|
23 11D 0 0.58460 0.00000 0.25827 0.00000 0.03198
|
|
24 11D+1 0.00000 -0.43544 0.00000 -0.03109 0.00000
|
|
25 11D-1 0.00000 0.05309 0.00000 0.04210 0.00000
|
|
26 11D+2 1.25254 0.00000 -0.19993 0.00000 -0.52622
|
|
27 11D-2 -0.13186 0.00000 -0.08011 0.00000 -0.00781
|
|
28 12D 0 1.34047 0.00000 0.28695 0.00000 -0.51247
|
|
29 12D+1 0.00000 -0.08884 0.00000 -0.09348 0.00000
|
|
30 12D-1 0.00000 1.07972 0.00000 -0.86889 0.00000
|
|
31 12D+2 2.30250 0.00000 -0.04996 0.00000 -0.05880
|
|
32 12D-2 -0.24960 0.00000 -0.11465 0.00000 -0.52442
|
|
33 13F 0 0.00000 -0.00774 0.00000 0.02795 0.00000
|
|
34 13F+1 -0.02144 0.00000 0.02198 0.00000 0.12325
|
|
35 13F-1 0.11666 0.00000 -0.06750 0.00000 -0.18255
|
|
36 13F+2 0.00000 -0.05336 0.00000 -0.05118 0.00000
|
|
37 13F-2 0.00000 0.13398 0.00000 -0.00518 0.00000
|
|
38 13F+3 0.00085 0.00000 -0.01433 0.00000 0.02231
|
|
39 13F-3 0.15402 0.00000 0.03138 0.00000 -0.03387
|
|
40 14F 0 0.00000 0.22200 0.00000 -0.33989 0.00000
|
|
41 14F+1 0.03755 0.00000 -0.19738 0.00000 0.54673
|
|
42 14F-1 -0.82457 0.00000 0.28908 0.00000 0.92010
|
|
43 14F+2 0.00000 0.34627 0.00000 -0.22845 0.00000
|
|
44 14F-2 0.00000 -0.51865 0.00000 0.12545 0.00000
|
|
45 14F+3 0.02518 0.00000 -0.02103 0.00000 -0.46230
|
|
46 14F-3 -0.73955 0.00000 -0.27714 0.00000 0.44497
|
|
47 15G 0 0.02097 0.00000 0.62910 0.00000 0.29922
|
|
48 15G+1 0.00000 0.51613 0.00000 -0.04060 0.00000
|
|
49 15G-1 0.00000 -0.10222 0.00000 -0.04833 0.00000
|
|
50 15G+2 -0.02734 0.00000 -0.15524 0.00000 -0.21623
|
|
51 15G-2 0.06986 0.00000 0.10105 0.00000 0.34811
|
|
52 15G+3 0.00000 -0.46547 0.00000 -0.49247 0.00000
|
|
53 15G-3 0.00000 -0.20471 0.00000 -0.05010 0.00000
|
|
54 15G+4 -0.00779 0.00000 -0.41554 0.00000 0.36426
|
|
55 15G-4 -0.02188 0.00000 0.23168 0.00000 -0.24281
|
|
56 2 S 1S -0.03862 0.00000 -0.00549 0.00000 0.01271
|
|
57 2S 0.03412 0.00000 0.00226 0.00000 -0.01244
|
|
58 3S -0.44046 0.00000 -0.07160 0.00000 0.16097
|
|
59 4S -2.74384 0.00000 -0.59651 0.00000 1.09917
|
|
60 5S 3.01046 0.00000 0.90129 0.00000 -0.60727
|
|
61 6S 4.74682 0.00000 1.01209 0.00000 -3.14727
|
|
62 7PX 0.01259 0.00000 0.02092 0.00000 -0.09294
|
|
63 7PY 0.08365 0.00000 0.04453 0.00000 -0.26176
|
|
64 7PZ 0.00000 0.20485 0.00000 -0.32558 0.00000
|
|
65 8PX 0.00233 0.00000 0.10937 0.00000 -0.41061
|
|
66 8PY 0.13882 0.00000 0.22950 0.00000 -1.23585
|
|
67 8PZ 0.00000 1.05339 0.00000 -1.62219 0.00000
|
|
68 9PX 0.17494 0.00000 -0.19974 0.00000 0.60694
|
|
69 9PY -1.61388 0.00000 -0.37627 0.00000 2.27899
|
|
70 9PZ 0.00000 -1.43857 0.00000 2.23752 0.00000
|
|
71 10PX -2.22427 0.00000 0.70664 0.00000 0.06766
|
|
72 10PY 7.95962 0.00000 0.61143 0.00000 -4.13905
|
|
73 10PZ 0.00000 1.06287 0.00000 -1.53055 0.00000
|
|
74 11PX -0.21065 0.00000 -0.08670 0.00000 0.10689
|
|
75 11PY 1.33619 0.00000 0.17532 0.00000 -0.75103
|
|
76 11PZ 0.00000 -0.11866 0.00000 0.28269 0.00000
|
|
77 12D 0 -0.90525 0.00000 -0.23898 0.00000 0.88252
|
|
78 12D+1 0.00000 -0.01512 0.00000 0.03416 0.00000
|
|
79 12D-1 0.00000 0.31613 0.00000 -0.42509 0.00000
|
|
80 12D+2 -2.88659 0.00000 -0.05744 0.00000 1.48331
|
|
81 12D-2 0.19349 0.00000 -0.19156 0.00000 0.01069
|
|
82 13D 0 -0.96284 0.00000 -0.12391 0.00000 0.33495
|
|
83 13D+1 0.00000 -0.08413 0.00000 0.00375 0.00000
|
|
84 13D-1 0.00000 0.13368 0.00000 -0.11068 0.00000
|
|
85 13D+2 -2.85358 0.00000 0.04760 0.00000 0.79410
|
|
86 13D-2 0.18006 0.00000 -0.14298 0.00000 0.00283
|
|
87 14D 0 0.52883 0.00000 0.01384 0.00000 -0.16118
|
|
88 14D+1 0.00000 0.06870 0.00000 -0.01959 0.00000
|
|
89 14D-1 0.00000 -0.06168 0.00000 0.07561 0.00000
|
|
90 14D+2 1.25973 0.00000 -0.01008 0.00000 -0.24712
|
|
91 14D-2 -0.04521 0.00000 0.06434 0.00000 -0.06382
|
|
92 15F 0 0.00000 -0.12483 0.00000 0.17686 0.00000
|
|
93 15F+1 0.34268 0.00000 -0.07314 0.00000 -0.02821
|
|
94 15F-1 -1.03412 0.00000 0.04259 0.00000 0.69003
|
|
95 15F+2 0.00000 -0.18878 0.00000 0.34001 0.00000
|
|
96 15F-2 0.00000 -0.12225 0.00000 -0.06180 0.00000
|
|
97 15F+3 -0.36377 0.00000 0.13521 0.00000 -0.03471
|
|
98 15F-3 -0.97555 0.00000 -0.26656 0.00000 0.74368
|
|
99 16F 0 0.00000 -0.03551 0.00000 -0.02582 0.00000
|
|
100 16F+1 0.04043 0.00000 -0.02257 0.00000 -0.03028
|
|
101 16F-1 -0.16937 0.00000 -0.00246 0.00000 0.01312
|
|
102 16F+2 0.00000 -0.00285 0.00000 -0.11379 0.00000
|
|
103 16F-2 0.00000 0.00924 0.00000 0.00881 0.00000
|
|
104 16F+3 -0.04745 0.00000 0.07978 0.00000 0.04661
|
|
105 16F-3 -0.15849 0.00000 -0.02725 0.00000 -0.02293
|
|
106 17G 0 0.19756 0.00000 -0.06108 0.00000 -0.19056
|
|
107 17G+1 0.00000 0.05363 0.00000 -0.00755 0.00000
|
|
108 17G-1 0.00000 -0.09773 0.00000 0.11273 0.00000
|
|
109 17G+2 0.57233 0.00000 -0.12509 0.00000 -0.27109
|
|
110 17G-2 -0.01479 0.00000 0.06731 0.00000 -0.05518
|
|
111 17G+3 0.00000 0.13982 0.00000 0.10365 0.00000
|
|
112 17G-3 0.00000 -0.09576 0.00000 0.07085 0.00000
|
|
113 17G+4 0.29798 0.00000 0.19748 0.00000 -0.24185
|
|
114 17G-4 0.15037 0.00000 0.02709 0.00000 -0.05183
|
|
115 3 H 1S 0.02929 0.00000 0.00204 0.00000 -0.07147
|
|
116 2S 0.39969 0.00000 -0.16965 0.00000 0.08587
|
|
117 3S 2.64358 0.00000 -0.75905 0.00000 -0.49713
|
|
118 4S 0.14350 0.00000 0.00735 0.00000 0.00515
|
|
119 5PX 0.07218 0.00000 -0.04485 0.00000 -0.01405
|
|
120 5PY -0.01513 0.00000 0.02687 0.00000 0.00344
|
|
121 5PZ 0.00000 0.00882 0.00000 0.00805 0.00000
|
|
122 6PX -0.53815 0.00000 0.19855 0.00000 0.10840
|
|
123 6PY 0.04041 0.00000 -0.01166 0.00000 -0.05938
|
|
124 6PZ 0.00000 0.00368 0.00000 -0.06476 0.00000
|
|
125 7PX -1.03557 0.00000 0.31726 0.00000 0.28823
|
|
126 7PY 0.02089 0.00000 0.07128 0.00000 0.03277
|
|
127 7PZ 0.00000 -0.01592 0.00000 -0.01856 0.00000
|
|
128 8D 0 -0.01145 0.00000 0.01132 0.00000 -0.01573
|
|
129 8D+1 0.00000 0.01651 0.00000 -0.03944 0.00000
|
|
130 8D-1 0.00000 -0.00333 0.00000 0.01279 0.00000
|
|
131 8D+2 0.02460 0.00000 0.01538 0.00000 -0.01652
|
|
132 8D-2 -0.00236 0.00000 0.00238 0.00000 -0.02561
|
|
133 9D 0 -0.07976 0.00000 0.01701 0.00000 0.06041
|
|
134 9D+1 0.00000 -0.02710 0.00000 0.08298 0.00000
|
|
135 9D-1 0.00000 0.02826 0.00000 0.00897 0.00000
|
|
136 9D+2 0.20176 0.00000 -0.09080 0.00000 -0.13437
|
|
137 9D-2 0.02873 0.00000 -0.02922 0.00000 0.04996
|
|
138 10F 0 0.00000 0.10043 0.00000 -0.00267 0.00000
|
|
139 10F+1 0.04381 0.00000 -0.05171 0.00000 0.00442
|
|
140 10F-1 -0.00564 0.00000 0.04778 0.00000 0.05937
|
|
141 10F+2 0.00000 -0.02345 0.00000 0.19425 0.00000
|
|
142 10F-2 0.00000 0.04827 0.00000 -0.03269 0.00000
|
|
143 10F+3 -0.06132 0.00000 -0.09022 0.00000 0.11273
|
|
144 10F-3 -0.00077 0.00000 0.01899 0.00000 0.11298
|
|
145 4 H 1S 0.00480 0.00000 0.01782 0.00000 0.11614
|
|
146 2S -0.02818 0.00000 0.18870 0.00000 -1.33164
|
|
147 3S -2.01546 0.00000 0.29390 0.00000 -2.07021
|
|
148 4S -0.17842 0.00000 0.01994 0.00000 -0.21155
|
|
149 5PX 0.04348 0.00000 0.00794 0.00000 0.00898
|
|
150 5PY -0.01533 0.00000 0.06014 0.00000 0.00237
|
|
151 5PZ 0.00000 0.06281 0.00000 0.04699 0.00000
|
|
152 6PX -0.28176 0.00000 0.10325 0.00000 -0.30107
|
|
153 6PY -0.02942 0.00000 -0.17362 0.00000 0.39102
|
|
154 6PZ 0.00000 -0.57678 0.00000 -0.10871 0.00000
|
|
155 7PX -0.87979 0.00000 0.02664 0.00000 -0.42639
|
|
156 7PY 0.16436 0.00000 -0.03503 0.00000 0.00192
|
|
157 7PZ 0.00000 -0.59259 0.00000 0.19003 0.00000
|
|
158 8D 0 -0.00267 0.00000 -0.06264 0.00000 0.01021
|
|
159 8D+1 0.00000 -0.01933 0.00000 0.01379 0.00000
|
|
160 8D-1 0.00000 -0.06172 0.00000 -0.02701 0.00000
|
|
161 8D+2 0.02516 0.00000 -0.02322 0.00000 -0.08554
|
|
162 8D-2 -0.01708 0.00000 0.05860 0.00000 0.04608
|
|
163 9D 0 0.15936 0.00000 0.11164 0.00000 -0.17708
|
|
164 9D+1 0.00000 -0.50409 0.00000 0.05595 0.00000
|
|
165 9D-1 0.00000 0.13946 0.00000 0.15483 0.00000
|
|
166 9D+2 -0.28476 0.00000 0.07183 0.00000 0.20951
|
|
167 9D-2 0.10482 0.00000 -0.14858 0.00000 0.01140
|
|
168 10F 0 0.00000 0.05966 0.00000 0.08104 0.00000
|
|
169 10F+1 -0.00938 0.00000 -0.14817 0.00000 -0.08409
|
|
170 10F-1 -0.02411 0.00000 0.08858 0.00000 -0.00843
|
|
171 10F+2 0.00000 -0.18823 0.00000 -0.03363 0.00000
|
|
172 10F-2 0.00000 -0.05269 0.00000 -0.12359 0.00000
|
|
173 10F+3 0.01488 0.00000 -0.07536 0.00000 0.01152
|
|
174 10F-3 -0.07408 0.00000 0.12771 0.00000 -0.00615
|
|
175 5 H 1S -0.01066 0.07438 -0.00591 -0.02753 -0.02448
|
|
176 2S 0.18177 -0.11320 -0.00039 -0.05406 -0.86239
|
|
177 3S -1.15389 -1.45650 0.07536 1.19047 0.65236
|
|
178 4S -0.12498 -0.06648 -0.02074 0.07047 0.14574
|
|
179 5PX -0.00943 -0.02411 -0.05135 -0.04382 -0.02996
|
|
180 5PY -0.02888 0.03632 -0.02845 0.03958 -0.01598
|
|
181 5PZ -0.02004 0.02491 0.03480 -0.02481 -0.02410
|
|
182 6PX 0.00364 0.21269 0.33206 0.06641 0.43114
|
|
183 6PY 0.07569 0.10169 -0.00443 -0.26794 0.12283
|
|
184 6PZ 0.06958 -0.21055 -0.17090 0.13647 0.16100
|
|
185 7PX 0.27709 0.51412 0.17078 -0.38147 0.19570
|
|
186 7PY 0.30048 0.10748 -0.10971 -0.05710 -0.31263
|
|
187 7PZ 0.35501 0.33257 -0.08081 -0.36506 -0.48894
|
|
188 8D 0 0.00546 0.00277 -0.00603 -0.00734 -0.02328
|
|
189 8D+1 0.00472 0.01855 -0.01385 0.04363 -0.03928
|
|
190 8D-1 0.02955 -0.07769 -0.00470 -0.03771 0.01481
|
|
191 8D+2 -0.00274 -0.02408 0.01832 -0.01470 -0.06727
|
|
192 8D-2 0.01836 -0.00785 0.07283 0.00978 0.01543
|
|
193 9D 0 -0.07768 0.25233 0.11245 -0.09487 0.24472
|
|
194 9D+1 -0.10696 -0.13460 -0.10023 -0.02306 -0.12284
|
|
195 9D-1 -0.15001 0.05082 0.08751 0.18444 0.09496
|
|
196 9D+2 0.02725 0.01644 -0.17805 0.03276 -0.21593
|
|
197 9D-2 -0.10444 -0.06085 -0.17906 0.04737 -0.01946
|
|
198 10F 0 0.00751 -0.09943 -0.12272 0.03251 0.02047
|
|
199 10F+1 0.00569 -0.10801 0.08506 -0.06893 0.02313
|
|
200 10F-1 -0.05853 0.10466 0.02066 0.10095 -0.09384
|
|
201 10F+2 0.00999 0.00618 0.00656 0.06577 0.20531
|
|
202 10F-2 -0.01564 -0.03504 -0.08347 -0.00135 0.09760
|
|
203 10F+3 0.02331 0.02714 0.07208 0.05022 0.12200
|
|
204 10F-3 -0.05053 0.12681 -0.07541 -0.04451 -0.10049
|
|
205 6 H 1S -0.01066 -0.07438 -0.00591 0.02753 -0.02448
|
|
206 2S 0.18177 0.11320 -0.00039 0.05406 -0.86239
|
|
207 3S -1.15389 1.45650 0.07536 -1.19047 0.65236
|
|
208 4S -0.12498 0.06648 -0.02074 -0.07047 0.14574
|
|
209 5PX -0.00943 0.02411 -0.05135 0.04382 -0.02996
|
|
210 5PY -0.02888 -0.03632 -0.02845 -0.03958 -0.01598
|
|
211 5PZ 0.02004 0.02491 -0.03480 -0.02481 0.02410
|
|
212 6PX 0.00364 -0.21269 0.33206 -0.06641 0.43114
|
|
213 6PY 0.07569 -0.10169 -0.00443 0.26794 0.12283
|
|
214 6PZ -0.06958 -0.21055 0.17090 0.13647 -0.16100
|
|
215 7PX 0.27709 -0.51412 0.17078 0.38147 0.19570
|
|
216 7PY 0.30048 -0.10748 -0.10971 0.05710 -0.31263
|
|
217 7PZ -0.35501 0.33257 0.08081 -0.36506 0.48894
|
|
218 8D 0 0.00546 -0.00277 -0.00603 0.00734 -0.02328
|
|
219 8D+1 -0.00472 0.01855 0.01385 0.04363 0.03928
|
|
220 8D-1 -0.02955 -0.07769 0.00470 -0.03771 -0.01481
|
|
221 8D+2 -0.00274 0.02408 0.01832 0.01470 -0.06727
|
|
222 8D-2 0.01836 0.00785 0.07283 -0.00978 0.01543
|
|
223 9D 0 -0.07768 -0.25233 0.11245 0.09487 0.24472
|
|
224 9D+1 0.10696 -0.13460 0.10023 -0.02306 0.12284
|
|
225 9D-1 0.15001 0.05082 -0.08751 0.18444 -0.09496
|
|
226 9D+2 0.02725 -0.01644 -0.17805 -0.03276 -0.21593
|
|
227 9D-2 -0.10444 0.06085 -0.17906 -0.04737 -0.01946
|
|
228 10F 0 -0.00751 -0.09943 0.12272 0.03251 -0.02047
|
|
229 10F+1 0.00569 0.10801 0.08506 0.06893 0.02313
|
|
230 10F-1 -0.05853 -0.10466 0.02066 -0.10095 -0.09384
|
|
231 10F+2 -0.00999 0.00618 -0.00656 0.06577 -0.20531
|
|
232 10F-2 0.01564 -0.03504 0.08347 -0.00135 -0.09760
|
|
233 10F+3 0.02331 -0.02714 0.07208 -0.05022 0.12200
|
|
234 10F-3 -0.05053 -0.12681 -0.07541 0.04451 -0.10049
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 5.71057 5.78895 5.80158 5.86387 6.06625
|
|
1 1 C 1S 0.00000 0.00000 0.00309 -0.01443 0.00469
|
|
2 2S 0.00000 0.00000 -0.05107 0.03146 -0.03336
|
|
3 3S 0.00000 0.00000 -0.79249 0.88097 -0.66163
|
|
4 4S 0.00000 0.00000 2.17902 -1.90023 1.74412
|
|
5 5S 0.00000 0.00000 -0.58072 -2.26513 0.44782
|
|
6 6PX 0.00000 0.00000 0.21703 -0.21144 0.19250
|
|
7 6PY 0.00000 0.00000 0.42432 0.38990 0.12872
|
|
8 6PZ -0.06194 0.35096 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.65090 0.53610 -0.36563
|
|
10 7PY 0.00000 0.00000 -0.71708 -0.80059 -0.13021
|
|
11 7PZ 0.11707 -0.99308 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.13793 -2.70350 2.55730
|
|
13 8PY 0.00000 0.00000 2.91323 5.09089 -0.07239
|
|
14 8PZ -0.56299 4.63382 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.55475 -0.57991 0.52586
|
|
16 9PY 0.00000 0.00000 0.70660 1.34105 -0.02581
|
|
17 9PZ -0.09824 0.93167 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.11507 -0.05496 0.06888
|
|
19 10D+1 -0.01935 0.11609 0.00000 0.00000 0.00000
|
|
20 10D-1 0.02919 0.05113 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.06815 0.05734 0.00506
|
|
22 10D-2 0.00000 0.00000 0.10897 0.01795 -0.23948
|
|
23 11D 0 0.00000 0.00000 -0.61800 -0.16568 -0.34270
|
|
24 11D+1 0.03360 -0.42163 0.00000 0.00000 0.00000
|
|
25 11D-1 0.02175 -0.37178 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.33296 -0.82849 -0.09254
|
|
27 11D-2 0.00000 0.00000 -0.40413 0.09713 0.28453
|
|
28 12D 0 0.00000 0.00000 1.00262 -0.39151 0.44648
|
|
29 12D+1 -0.06528 1.03100 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.07800 0.15370 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.14913 0.91248 -0.49463
|
|
32 12D-2 0.00000 0.00000 -0.03423 0.02114 0.07640
|
|
33 13F 0 -0.40682 -0.20823 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.08068 0.25447 0.17430
|
|
35 13F-1 0.00000 0.00000 0.07937 -0.29561 0.00555
|
|
36 13F+2 0.33734 -0.21295 0.00000 0.00000 0.00000
|
|
37 13F-2 0.01472 0.28055 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.23373 0.05908 0.34145
|
|
39 13F-3 0.00000 0.00000 -0.37002 -0.07369 -0.09777
|
|
40 14F 0 1.35285 0.47885 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.08681 -1.24070 0.13637
|
|
42 14F-1 0.00000 0.00000 -0.08546 0.48070 -0.15553
|
|
43 14F+2 -1.14596 0.37336 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.07429 -0.56694 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.41084 -0.07516 0.31241
|
|
46 14F-3 0.00000 0.00000 0.96809 -0.12123 0.68298
|
|
47 15G 0 0.00000 0.00000 -0.27962 -0.24922 -0.12424
|
|
48 15G+1 -0.11303 0.61784 0.00000 0.00000 0.00000
|
|
49 15G-1 0.43106 0.42508 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.23635 -0.75864 0.36229
|
|
51 15G-2 0.00000 0.00000 0.53096 0.09822 0.13970
|
|
52 15G+3 0.02095 0.25016 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.57174 0.30196 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.50705 -0.23374 -0.19862
|
|
55 15G-4 0.00000 0.00000 -0.01785 -0.32312 -0.18357
|
|
56 2 S 1S 0.00000 0.00000 -0.00273 -0.00809 0.00070
|
|
57 2S 0.00000 0.00000 0.00547 0.00039 0.02266
|
|
58 3S 0.00000 0.00000 -0.03153 -0.10656 0.02995
|
|
59 4S 0.00000 0.00000 -0.07817 -0.71766 0.87634
|
|
60 5S 0.00000 0.00000 -0.17868 0.45424 -2.18748
|
|
61 6S 0.00000 0.00000 0.72363 2.51708 -1.14886
|
|
62 7PX 0.00000 0.00000 -0.02786 0.03200 0.24718
|
|
63 7PY 0.00000 0.00000 0.00452 0.18533 -0.06321
|
|
64 7PZ -0.00971 -0.11304 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 -0.11690 0.12430 0.90683
|
|
66 8PY 0.00000 0.00000 -0.00402 0.81563 -0.24473
|
|
67 8PZ -0.05526 -0.47476 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.26995 -0.12982 -1.57771
|
|
69 9PY 0.00000 0.00000 -0.12344 -1.68941 0.54539
|
|
70 9PZ 0.05031 0.84239 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 -1.09907 -0.95847 -0.75697
|
|
72 10PY 0.00000 0.00000 0.89252 3.89671 -0.89134
|
|
73 10PZ 0.03849 -0.86807 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 -0.04937 -0.27979 -0.31666
|
|
75 11PY 0.00000 0.00000 0.18423 0.87880 -0.21196
|
|
76 11PZ 0.02868 -0.04866 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00000 -0.08989 -0.25819 0.29981
|
|
78 12D+1 0.05363 -0.13003 0.00000 0.00000 0.00000
|
|
79 12D-1 0.01582 -0.46510 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 0.00000 -0.15669 -1.86631 0.27920
|
|
81 12D-2 0.00000 0.00000 -0.26275 0.39573 -0.12480
|
|
82 13D 0 0.00000 0.00000 0.04996 -0.13881 0.47185
|
|
83 13D+1 0.02445 -0.00904 0.00000 0.00000 0.00000
|
|
84 13D-1 -0.00168 -0.22677 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.00000 -0.20073 -0.67535 -0.42769
|
|
86 13D-2 0.00000 0.00000 -0.05516 0.10152 0.32079
|
|
87 14D 0 0.00000 0.00000 0.00386 0.03904 -0.05790
|
|
88 14D+1 -0.00895 -0.00047 0.00000 0.00000 0.00000
|
|
89 14D-1 -0.00388 0.18573 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.02200 0.21063 -0.02113
|
|
91 14D-2 0.00000 0.00000 0.09309 -0.06609 -0.09315
|
|
92 15F 0 -0.10588 0.27459 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.08038 0.16313 0.02948
|
|
94 15F-1 0.00000 0.00000 -0.09970 -0.18752 0.12848
|
|
95 15F+2 0.07115 0.36179 0.00000 0.00000 0.00000
|
|
96 15F-2 -0.01841 -0.19785 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.33308 -0.57684 -0.06561
|
|
98 15F-3 0.00000 0.00000 0.27840 -0.47609 0.32600
|
|
99 16F 0 0.02023 -0.01011 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.03678 0.00926 0.18930
|
|
101 16F-1 0.00000 0.00000 0.01814 -0.08838 -0.01525
|
|
102 16F+2 -0.01961 -0.03946 0.00000 0.00000 0.00000
|
|
103 16F-2 -0.01029 0.06902 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 -0.09586 0.09714 -0.29613
|
|
105 16F-3 0.00000 0.00000 -0.03218 0.02544 0.08505
|
|
106 17G 0 0.00000 0.00000 -0.01370 -0.03830 -0.08999
|
|
107 17G+1 -0.03985 0.02975 0.00000 0.00000 0.00000
|
|
108 17G-1 -0.05649 0.26169 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.05662 0.09144 0.03956
|
|
110 17G-2 0.00000 0.00000 0.02875 0.00438 -0.04694
|
|
111 17G+3 0.03712 0.02666 0.00000 0.00000 0.00000
|
|
112 17G-3 0.02695 0.21193 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.11897 -0.01640 -0.22323
|
|
114 17G-4 0.00000 0.00000 0.23280 -0.17411 -0.10878
|
|
115 3 H 1S 0.00000 0.00000 -0.03624 0.03686 0.24538
|
|
116 2S 0.00000 0.00000 -0.06559 0.10748 -0.25349
|
|
117 3S 0.00000 0.00000 0.87549 1.90157 2.13907
|
|
118 4S 0.00000 0.00000 0.05872 0.27903 0.02417
|
|
119 5PX 0.00000 0.00000 -0.00632 0.02855 0.07459
|
|
120 5PY 0.00000 0.00000 0.01808 -0.03230 -0.03073
|
|
121 5PZ -0.00525 0.00215 0.00000 0.00000 0.00000
|
|
122 6PX 0.00000 0.00000 -0.08088 -0.16546 -0.65966
|
|
123 6PY 0.00000 0.00000 -0.15379 0.13442 0.09821
|
|
124 6PZ -0.04431 0.00139 0.00000 0.00000 0.00000
|
|
125 7PX 0.00000 0.00000 -0.52312 -0.68543 -1.00519
|
|
126 7PY 0.00000 0.00000 0.10278 0.12359 0.17044
|
|
127 7PZ -0.07343 0.00979 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00000 0.00000 -0.02249 0.00341 0.00444
|
|
129 8D+1 -0.00373 -0.00451 0.00000 0.00000 0.00000
|
|
130 8D-1 0.01520 0.00626 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00000 -0.02087 0.01730 -0.04351
|
|
132 8D-2 0.00000 0.00000 -0.01884 0.04205 0.02535
|
|
133 9D 0 0.00000 0.00000 -0.10096 -0.01297 -0.31167
|
|
134 9D+1 0.05423 0.00719 0.00000 0.00000 0.00000
|
|
135 9D-1 -0.00865 0.01475 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00000 0.00000 0.09644 0.07282 0.49087
|
|
137 9D-2 0.00000 0.00000 0.03382 -0.10282 -0.15978
|
|
138 10F 0 0.06171 -0.05256 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00000 0.00000 0.00133 0.04841 0.12022
|
|
140 10F-1 0.00000 0.00000 0.27241 0.01209 -0.21574
|
|
141 10F+2 0.04507 0.00449 0.00000 0.00000 0.00000
|
|
142 10F-2 -0.02736 -0.05368 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.00742 -0.01199 -0.07596
|
|
144 10F-3 0.00000 0.00000 0.06508 -0.11462 -0.06542
|
|
145 4 H 1S 0.00000 0.00000 -0.03778 0.14572 -0.04019
|
|
146 2S 0.00000 0.00000 0.07802 0.04268 0.04559
|
|
147 3S 0.00000 0.00000 1.21504 -1.93339 1.69356
|
|
148 4S 0.00000 0.00000 0.16705 -0.38222 0.14200
|
|
149 5PX 0.00000 0.00000 -0.01272 -0.03937 -0.00185
|
|
150 5PY 0.00000 0.00000 -0.02601 0.03484 0.03860
|
|
151 5PZ 0.01984 -0.00286 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 0.00000 -0.23765 0.13730 -0.07050
|
|
153 6PY 0.00000 0.00000 -0.77720 -0.32019 -0.51314
|
|
154 6PZ 0.73687 -0.39527 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 -0.09035 -0.71177 0.32195
|
|
156 7PY 0.00000 0.00000 -0.95938 -0.17184 -0.55212
|
|
157 7PZ 0.56254 -0.42338 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00000 0.00000 -0.01378 0.00276 -0.04998
|
|
159 8D+1 0.11477 -0.06757 0.00000 0.00000 0.00000
|
|
160 8D-1 -0.09394 0.01473 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00000 0.00000 -0.06985 -0.03146 0.03675
|
|
162 8D-2 0.00000 0.00000 -0.11872 0.03649 0.04849
|
|
163 9D 0 0.00000 0.00000 -0.01852 -0.24290 -0.04555
|
|
164 9D+1 0.50037 -0.47326 0.00000 0.00000 0.00000
|
|
165 9D-1 -0.17988 0.00405 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 0.00000 -0.52165 -0.14044 -0.31462
|
|
167 9D-2 0.00000 0.00000 -0.56187 -0.32325 -0.34195
|
|
168 10F 0 -0.23308 0.19297 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 -0.00677 0.01015 -0.23705
|
|
170 10F-1 0.00000 0.00000 0.00257 0.28316 -0.34142
|
|
171 10F+2 0.22686 -0.10798 0.00000 0.00000 0.00000
|
|
172 10F-2 -0.28675 0.10687 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 -0.42047 0.02440 -0.06876
|
|
174 10F-3 0.00000 0.00000 -0.31840 -0.01283 -0.01447
|
|
175 5 H 1S -0.01841 0.13384 0.10688 0.05014 0.03088
|
|
176 2S 0.02467 -0.56563 -0.60160 0.42323 -0.34233
|
|
177 3S 0.32597 -2.24153 -1.47143 0.41638 -1.00957
|
|
178 4S 0.04363 -0.37333 -0.19012 -0.01979 -0.07471
|
|
179 5PX 0.00673 0.01224 0.01197 0.02703 0.00514
|
|
180 5PY 0.00908 0.02878 0.02953 0.02331 -0.03162
|
|
181 5PZ -0.01136 0.00659 0.00228 0.03474 -0.00256
|
|
182 6PX 0.60101 0.19458 -0.25428 0.27244 -0.25014
|
|
183 6PY -0.03293 0.44884 -0.11765 -0.85566 0.21293
|
|
184 6PZ -0.30331 -0.22485 0.29306 -0.11024 0.22303
|
|
185 7PX 0.32933 0.36275 0.02126 0.41630 -0.13682
|
|
186 7PY -0.03948 0.65928 -0.08577 -0.81794 0.07776
|
|
187 7PZ -0.30297 0.18163 0.49479 0.27505 0.34546
|
|
188 8D 0 0.07028 0.04800 -0.06280 0.00092 -0.06429
|
|
189 8D+1 -0.04601 -0.03233 0.01197 -0.02239 -0.02753
|
|
190 8D-1 0.04480 -0.07673 -0.04579 0.03342 0.02607
|
|
191 8D+2 -0.03365 0.02335 -0.00682 -0.06330 -0.01682
|
|
192 8D-2 -0.07868 -0.06556 -0.01573 -0.00530 -0.00605
|
|
193 9D 0 0.26552 0.46815 -0.27738 -0.17823 -0.19106
|
|
194 9D+1 -0.24272 0.11572 0.28304 -0.31965 0.27919
|
|
195 9D-1 0.12535 -0.13034 0.17931 0.48783 -0.06615
|
|
196 9D+2 -0.14465 0.01076 -0.04211 -0.58143 0.17640
|
|
197 9D-2 -0.18901 -0.12442 0.15468 0.18649 0.03673
|
|
198 10F 0 -0.19591 -0.28442 0.14970 0.05062 0.09317
|
|
199 10F+1 0.02514 -0.10781 -0.04842 0.09331 0.04767
|
|
200 10F-1 -0.17135 0.00409 0.04361 -0.13005 0.06963
|
|
201 10F+2 0.16940 -0.12042 -0.07834 0.25665 0.14303
|
|
202 10F-2 0.15787 0.03068 -0.13198 -0.11468 -0.16053
|
|
203 10F+3 -0.00529 -0.17841 0.04025 0.10754 -0.21654
|
|
204 10F-3 0.13063 0.12931 0.04810 0.14828 -0.00297
|
|
205 6 H 1S 0.01841 -0.13384 0.10688 0.05014 0.03088
|
|
206 2S -0.02467 0.56563 -0.60160 0.42323 -0.34233
|
|
207 3S -0.32597 2.24153 -1.47143 0.41638 -1.00957
|
|
208 4S -0.04363 0.37333 -0.19012 -0.01979 -0.07471
|
|
209 5PX -0.00673 -0.01224 0.01197 0.02703 0.00514
|
|
210 5PY -0.00908 -0.02878 0.02953 0.02331 -0.03162
|
|
211 5PZ -0.01136 0.00659 -0.00228 -0.03474 0.00256
|
|
212 6PX -0.60101 -0.19458 -0.25428 0.27244 -0.25014
|
|
213 6PY 0.03293 -0.44884 -0.11765 -0.85566 0.21293
|
|
214 6PZ -0.30331 -0.22485 -0.29306 0.11024 -0.22303
|
|
215 7PX -0.32933 -0.36275 0.02126 0.41630 -0.13682
|
|
216 7PY 0.03948 -0.65928 -0.08577 -0.81794 0.07776
|
|
217 7PZ -0.30297 0.18163 -0.49479 -0.27505 -0.34546
|
|
218 8D 0 -0.07028 -0.04800 -0.06280 0.00092 -0.06429
|
|
219 8D+1 -0.04601 -0.03233 -0.01197 0.02239 0.02753
|
|
220 8D-1 0.04480 -0.07673 0.04579 -0.03342 -0.02607
|
|
221 8D+2 0.03365 -0.02335 -0.00682 -0.06330 -0.01682
|
|
222 8D-2 0.07868 0.06556 -0.01573 -0.00530 -0.00605
|
|
223 9D 0 -0.26552 -0.46815 -0.27738 -0.17823 -0.19106
|
|
224 9D+1 -0.24272 0.11572 -0.28304 0.31965 -0.27919
|
|
225 9D-1 0.12535 -0.13034 -0.17931 -0.48783 0.06615
|
|
226 9D+2 0.14465 -0.01076 -0.04211 -0.58143 0.17640
|
|
227 9D-2 0.18901 0.12442 0.15468 0.18649 0.03673
|
|
228 10F 0 -0.19591 -0.28442 -0.14970 -0.05062 -0.09317
|
|
229 10F+1 -0.02514 0.10781 -0.04842 0.09331 0.04767
|
|
230 10F-1 0.17135 -0.00409 0.04361 -0.13005 0.06963
|
|
231 10F+2 0.16940 -0.12042 0.07834 -0.25665 -0.14303
|
|
232 10F-2 0.15787 0.03068 0.13198 0.11468 0.16053
|
|
233 10F+3 0.00529 0.17841 0.04025 0.10754 -0.21654
|
|
234 10F-3 -0.13063 -0.12931 0.04810 0.14828 -0.00297
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 6.10623 6.13046 6.13454 6.20048 6.22012
|
|
1 1 C 1S 0.00000 0.00000 -0.00249 -0.00350 0.00000
|
|
2 2S 0.00000 0.00000 0.00366 0.01623 0.00000
|
|
3 3S 0.00000 0.00000 0.16706 0.22849 0.00000
|
|
4 4S 0.00000 0.00000 -0.41462 -0.37815 0.00000
|
|
5 5S 0.00000 0.00000 -0.28412 -0.49578 0.00000
|
|
6 6PX 0.00000 0.00000 0.12945 -0.39968 0.00000
|
|
7 6PY 0.00000 0.00000 0.10453 -0.02050 0.00000
|
|
8 6PZ 0.12818 0.07355 0.00000 0.00000 0.09142
|
|
9 7PX 0.00000 0.00000 -0.22759 0.54955 0.00000
|
|
10 7PY 0.00000 0.00000 -0.16674 0.01650 0.00000
|
|
11 7PZ -0.21221 -0.15297 0.00000 0.00000 -0.13315
|
|
12 8PX 0.00000 0.00000 0.50895 -0.73809 0.00000
|
|
13 8PY 0.00000 0.00000 0.41521 0.22802 0.00000
|
|
14 8PZ 0.91657 2.15691 0.00000 0.00000 0.29358
|
|
15 9PX 0.00000 0.00000 0.20131 -0.24218 0.00000
|
|
16 9PY 0.00000 0.00000 0.10519 0.12711 0.00000
|
|
17 9PZ 0.17544 0.58313 0.00000 0.00000 0.08181
|
|
18 10D 0 0.00000 0.00000 0.02373 0.13824 0.00000
|
|
19 10D+1 -0.02849 0.12517 0.00000 0.00000 -0.02291
|
|
20 10D-1 -0.14366 -0.13280 0.00000 0.00000 -0.03243
|
|
21 10D+2 0.00000 0.00000 0.01622 -0.07745 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.12659 0.21931 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.25240 0.12122 0.00000
|
|
24 11D+1 -0.18992 -0.18945 0.00000 0.00000 -0.04199
|
|
25 11D-1 -0.09310 0.51729 0.00000 0.00000 -0.03072
|
|
26 11D+2 0.00000 0.00000 -0.05594 -0.16396 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00738 0.29313 0.00000
|
|
28 12D 0 0.00000 0.00000 0.26494 -0.31035 0.00000
|
|
29 12D+1 0.10229 0.34228 0.00000 0.00000 0.12468
|
|
30 12D-1 -0.07365 -0.63274 0.00000 0.00000 -0.01879
|
|
31 12D+2 0.00000 0.00000 -0.12593 0.26763 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.50119 -0.41171 0.00000
|
|
33 13F 0 0.01428 0.28250 0.00000 0.00000 0.07527
|
|
34 13F+1 0.00000 0.00000 0.06912 0.08710 0.00000
|
|
35 13F-1 0.00000 0.00000 0.08910 -0.11622 0.00000
|
|
36 13F+2 0.10376 0.35117 0.00000 0.00000 -0.03116
|
|
37 13F-2 0.03696 0.10123 0.00000 0.00000 0.05700
|
|
38 13F+3 0.00000 0.00000 0.02788 0.01650 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.19334 0.13326 0.00000
|
|
40 14F 0 0.39344 -0.07307 0.00000 0.00000 -0.31887
|
|
41 14F+1 0.00000 0.00000 -0.26448 -0.40355 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.20238 0.60186 0.00000
|
|
43 14F+2 0.51045 -0.09563 0.00000 0.00000 0.40122
|
|
44 14F-2 -0.49425 -0.20037 0.00000 0.00000 -0.13986
|
|
45 14F+3 0.00000 0.00000 0.02288 -0.75468 0.00000
|
|
46 14F-3 0.00000 0.00000 0.23556 -0.65485 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.02943 -0.14380 0.00000
|
|
48 15G+1 0.36842 0.29116 0.00000 0.00000 0.05413
|
|
49 15G-1 -0.18729 0.09344 0.00000 0.00000 -0.06659
|
|
50 15G+2 0.00000 0.00000 0.07516 -0.25769 0.00000
|
|
51 15G-2 0.00000 0.00000 0.02978 0.08150 0.00000
|
|
52 15G+3 0.14199 -0.08592 0.00000 0.00000 0.01562
|
|
53 15G-3 -0.12558 0.04348 0.00000 0.00000 0.01987
|
|
54 15G+4 0.00000 0.00000 -0.12847 0.15840 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.01916 0.42345 0.00000
|
|
56 2 S 1S 0.00000 0.00000 0.00285 -0.00074 0.00000
|
|
57 2S 0.00000 0.00000 -0.03049 -0.00868 0.00000
|
|
58 3S 0.00000 0.00000 0.01887 -0.01955 0.00000
|
|
59 4S 0.00000 0.00000 -0.34059 -0.50933 0.00000
|
|
60 5S 0.00000 0.00000 1.37662 1.33648 0.00000
|
|
61 6S 0.00000 0.00000 0.19063 0.45597 0.00000
|
|
62 7PX 0.00000 0.00000 -0.29148 -0.15738 0.00000
|
|
63 7PY 0.00000 0.00000 0.00216 0.01425 0.00000
|
|
64 7PZ -0.08973 -0.10003 0.00000 0.00000 -0.01039
|
|
65 8PX 0.00000 0.00000 -1.08568 -0.56600 0.00000
|
|
66 8PY 0.00000 0.00000 -0.02020 0.05467 0.00000
|
|
67 8PZ -0.41373 -0.43228 0.00000 0.00000 -0.04765
|
|
68 9PX 0.00000 0.00000 1.96081 1.10257 0.00000
|
|
69 9PY 0.00000 0.00000 -0.04196 -0.12630 0.00000
|
|
70 9PZ 0.54843 0.72950 0.00000 0.00000 0.06092
|
|
71 10PX 0.00000 0.00000 -0.47340 -0.14924 0.00000
|
|
72 10PY 0.00000 0.00000 0.10346 0.25089 0.00000
|
|
73 10PZ -0.19669 -0.84640 0.00000 0.00000 -0.01917
|
|
74 11PX 0.00000 0.00000 0.15494 0.00226 0.00000
|
|
75 11PY 0.00000 0.00000 0.00325 0.05550 0.00000
|
|
76 11PZ 0.03300 -0.11948 0.00000 0.00000 0.00092
|
|
77 12D 0 0.00000 0.00000 -0.00770 -0.04397 0.00000
|
|
78 12D+1 -0.01562 -0.01618 0.00000 0.00000 -0.01865
|
|
79 12D-1 -0.07599 -0.59639 0.00000 0.00000 -0.00402
|
|
80 12D+2 0.00000 0.00000 -0.01393 -0.04507 0.00000
|
|
81 12D-2 0.00000 0.00000 -0.27922 -0.50762 0.00000
|
|
82 13D 0 0.00000 0.00000 -0.33071 -0.22903 0.00000
|
|
83 13D+1 -0.04201 -0.05519 0.00000 0.00000 -0.00666
|
|
84 13D-1 0.29361 0.02349 0.00000 0.00000 0.04804
|
|
85 13D+2 0.00000 0.00000 0.38731 0.23737 0.00000
|
|
86 13D-2 0.00000 0.00000 -0.16454 -0.39178 0.00000
|
|
87 14D 0 0.00000 0.00000 0.02720 0.01349 0.00000
|
|
88 14D+1 0.01549 0.01994 0.00000 0.00000 0.00539
|
|
89 14D-1 -0.12108 -0.00805 0.00000 0.00000 -0.02246
|
|
90 14D+2 0.00000 0.00000 0.01318 -0.00656 0.00000
|
|
91 14D-2 0.00000 0.00000 0.03280 0.15679 0.00000
|
|
92 15F 0 0.00442 0.20913 0.00000 0.00000 -0.02312
|
|
93 15F+1 0.00000 0.00000 0.08466 0.11087 0.00000
|
|
94 15F-1 0.00000 0.00000 0.03021 0.10582 0.00000
|
|
95 15F+2 0.00209 0.26502 0.00000 0.00000 -0.02310
|
|
96 15F-2 -0.09203 -0.04507 0.00000 0.00000 -0.03916
|
|
97 15F+3 0.00000 0.00000 0.16010 0.46932 0.00000
|
|
98 15F-3 0.00000 0.00000 0.05879 -0.16435 0.00000
|
|
99 16F 0 -0.08541 -0.05151 0.00000 0.00000 -0.00036
|
|
100 16F+1 0.00000 0.00000 -0.17497 -0.11850 0.00000
|
|
101 16F-1 0.00000 0.00000 -0.00696 -0.00987 0.00000
|
|
102 16F+2 -0.13433 -0.09231 0.00000 0.00000 -0.01273
|
|
103 16F-2 0.02500 0.00787 0.00000 0.00000 0.01712
|
|
104 16F+3 0.00000 0.00000 0.14569 0.13721 0.00000
|
|
105 16F-3 0.00000 0.00000 -0.09410 -0.06319 0.00000
|
|
106 17G 0 0.00000 0.00000 0.03916 -0.00177 0.00000
|
|
107 17G+1 0.11136 0.00747 0.00000 0.00000 -0.00359
|
|
108 17G-1 -0.13271 0.01121 0.00000 0.00000 -0.01498
|
|
109 17G+2 0.00000 0.00000 -0.01602 -0.09375 0.00000
|
|
110 17G-2 0.00000 0.00000 0.16164 0.16957 0.00000
|
|
111 17G+3 0.14069 0.01180 0.00000 0.00000 0.02016
|
|
112 17G-3 -0.14094 0.01704 0.00000 0.00000 -0.02536
|
|
113 17G+4 0.00000 0.00000 0.04715 0.10517 0.00000
|
|
114 17G-4 0.00000 0.00000 0.05417 0.26615 0.00000
|
|
115 3 H 1S 0.00000 0.00000 -0.27096 -0.13976 0.00000
|
|
116 2S 0.00000 0.00000 0.30506 0.09983 0.00000
|
|
117 3S 0.00000 0.00000 -1.18774 -1.10852 0.00000
|
|
118 4S 0.00000 0.00000 0.01924 0.03248 0.00000
|
|
119 5PX 0.00000 0.00000 -0.05598 -0.04959 0.00000
|
|
120 5PY 0.00000 0.00000 0.01517 0.04875 0.00000
|
|
121 5PZ -0.00061 0.00533 0.00000 0.00000 -0.00501
|
|
122 6PX 0.00000 0.00000 0.50650 0.35844 0.00000
|
|
123 6PY 0.00000 0.00000 -0.08293 -0.07429 0.00000
|
|
124 6PZ -0.00190 -0.00044 0.00000 0.00000 -0.00113
|
|
125 7PX 0.00000 0.00000 0.57613 0.56588 0.00000
|
|
126 7PY 0.00000 0.00000 -0.02935 0.03600 0.00000
|
|
127 7PZ -0.00095 0.01889 0.00000 0.00000 -0.00135
|
|
128 8D 0 0.00000 0.00000 -0.02175 0.00656 0.00000
|
|
129 8D+1 -0.00514 -0.00818 0.00000 0.00000 0.00044
|
|
130 8D-1 -0.00137 -0.00255 0.00000 0.00000 -0.00947
|
|
131 8D+2 0.00000 0.00000 0.02298 0.03623 0.00000
|
|
132 8D-2 0.00000 0.00000 -0.01283 -0.02662 0.00000
|
|
133 9D 0 0.00000 0.00000 0.24239 0.15422 0.00000
|
|
134 9D+1 0.00768 -0.00802 0.00000 0.00000 0.00690
|
|
135 9D-1 0.01289 0.01358 0.00000 0.00000 0.00122
|
|
136 9D+2 0.00000 0.00000 -0.42735 -0.29326 0.00000
|
|
137 9D-2 0.00000 0.00000 0.10637 0.07866 0.00000
|
|
138 10F 0 -0.70941 0.07370 0.00000 0.00000 0.08893
|
|
139 10F+1 0.00000 0.00000 -0.21356 -0.13333 0.00000
|
|
140 10F-1 0.00000 0.00000 -0.76267 -0.11402 0.00000
|
|
141 10F+2 -0.47588 0.11856 0.00000 0.00000 0.08256
|
|
142 10F-2 0.13998 0.00389 0.00000 0.00000 0.02560
|
|
143 10F+3 0.00000 0.00000 0.03898 -0.02923 0.00000
|
|
144 10F-3 0.00000 0.00000 -0.21804 0.04129 0.00000
|
|
145 4 H 1S 0.00000 0.00000 -0.02207 0.15235 0.00000
|
|
146 2S 0.00000 0.00000 0.15080 0.37170 0.00000
|
|
147 3S 0.00000 0.00000 0.15537 -1.00522 0.00000
|
|
148 4S 0.00000 0.00000 0.14485 -0.26791 0.00000
|
|
149 5PX 0.00000 0.00000 -0.02740 -0.11347 0.00000
|
|
150 5PY 0.00000 0.00000 -0.01281 0.02227 0.00000
|
|
151 5PZ 0.02783 0.01830 0.00000 0.00000 -0.05171
|
|
152 6PX 0.00000 0.00000 0.00465 0.61098 0.00000
|
|
153 6PY 0.00000 0.00000 -0.16648 0.43000 0.00000
|
|
154 6PZ -0.29661 -0.27232 0.00000 0.00000 -0.19687
|
|
155 7PX 0.00000 0.00000 -0.13218 -0.44674 0.00000
|
|
156 7PY 0.00000 0.00000 -0.35635 0.44835 0.00000
|
|
157 7PZ -0.20397 -0.25418 0.00000 0.00000 -0.16320
|
|
158 8D 0 0.00000 0.00000 -0.01722 0.01063 0.00000
|
|
159 8D+1 0.02008 -0.01479 0.00000 0.00000 -0.02875
|
|
160 8D-1 -0.00897 -0.02435 0.00000 0.00000 -0.02038
|
|
161 8D+2 0.00000 0.00000 -0.00051 -0.03815 0.00000
|
|
162 8D-2 0.00000 0.00000 -0.03653 0.01904 0.00000
|
|
163 9D 0 0.00000 0.00000 -0.02078 -0.06373 0.00000
|
|
164 9D+1 -0.27062 -0.32411 0.00000 0.00000 -0.17306
|
|
165 9D-1 0.03705 0.09396 0.00000 0.00000 0.05890
|
|
166 9D+2 0.00000 0.00000 -0.16363 0.31958 0.00000
|
|
167 9D-2 0.00000 0.00000 -0.08854 0.34533 0.00000
|
|
168 10F 0 0.03527 -0.24713 0.00000 0.00000 0.43447
|
|
169 10F+1 0.00000 0.00000 -0.01386 -0.19379 0.00000
|
|
170 10F-1 0.00000 0.00000 0.17834 -0.52587 0.00000
|
|
171 10F+2 -0.01878 -0.25782 0.00000 0.00000 0.10933
|
|
172 10F-2 0.00884 0.02841 0.00000 0.00000 -0.22935
|
|
173 10F+3 0.00000 0.00000 -0.07634 -0.00743 0.00000
|
|
174 10F-3 0.00000 0.00000 -0.03995 0.02563 0.00000
|
|
175 5 H 1S 0.03811 -0.01464 0.03803 -0.08780 0.02624
|
|
176 2S 0.00968 -0.30743 0.09866 -0.08200 0.03445
|
|
177 3S -0.33114 -0.88449 0.03270 0.60219 -0.21132
|
|
178 4S -0.10101 -0.13608 -0.05209 0.16679 -0.04965
|
|
179 5PX 0.03739 -0.03360 -0.00441 -0.01117 -0.03541
|
|
180 5PY -0.02578 -0.05315 -0.00126 -0.03379 0.00983
|
|
181 5PZ 0.03299 -0.04416 0.01757 -0.09258 0.02898
|
|
182 6PX -0.03291 0.25682 -0.11693 0.28992 -0.13799
|
|
183 6PY 0.37250 0.21986 -0.05940 -0.20103 0.04523
|
|
184 6PZ -0.27153 0.18146 -0.02368 0.24031 -0.00430
|
|
185 7PX 0.09607 0.11071 0.04031 0.00063 -0.11138
|
|
186 7PY 0.27761 0.33332 0.01601 -0.30807 0.10631
|
|
187 7PZ -0.02348 -0.01084 -0.05004 -0.22559 0.12101
|
|
188 8D 0 -0.03383 -0.03230 -0.02121 0.03217 -0.02062
|
|
189 8D+1 -0.01878 -0.05367 0.00545 0.00616 0.00579
|
|
190 8D-1 -0.00191 0.03817 -0.00264 0.02674 0.00153
|
|
191 8D+2 -0.05749 -0.01348 -0.00409 0.00076 0.01153
|
|
192 8D-2 -0.01074 0.03520 -0.00066 0.00023 -0.01073
|
|
193 9D 0 0.26139 0.17697 -0.04284 -0.07291 -0.03597
|
|
194 9D+1 0.08294 -0.06840 0.07039 -0.18243 0.08915
|
|
195 9D-1 -0.15843 -0.04804 0.05192 0.09718 -0.07448
|
|
196 9D+2 0.11197 0.03295 -0.00660 -0.18641 0.07347
|
|
197 9D-2 -0.10962 -0.08620 0.01027 0.11333 0.06430
|
|
198 10F 0 -0.02471 -0.05648 0.09118 -0.07203 0.08051
|
|
199 10F+1 -0.02847 0.32192 -0.01535 0.12707 0.08931
|
|
200 10F-1 0.01278 -0.02362 0.03228 -0.10777 -0.21225
|
|
201 10F+2 0.01618 -0.06942 -0.03175 0.00525 -0.35967
|
|
202 10F-2 0.07364 -0.28646 -0.02402 -0.09341 0.16122
|
|
203 10F+3 0.06451 -0.00143 0.00431 -0.01466 0.35049
|
|
204 10F-3 0.05950 0.27126 -0.04125 0.27243 0.16923
|
|
205 6 H 1S -0.03811 0.01464 0.03803 -0.08780 -0.02624
|
|
206 2S -0.00968 0.30743 0.09866 -0.08200 -0.03445
|
|
207 3S 0.33114 0.88449 0.03270 0.60219 0.21132
|
|
208 4S 0.10101 0.13608 -0.05209 0.16679 0.04965
|
|
209 5PX -0.03739 0.03360 -0.00441 -0.01117 0.03541
|
|
210 5PY 0.02578 0.05315 -0.00126 -0.03379 -0.00983
|
|
211 5PZ 0.03299 -0.04416 -0.01757 0.09258 0.02898
|
|
212 6PX 0.03291 -0.25682 -0.11693 0.28992 0.13799
|
|
213 6PY -0.37250 -0.21986 -0.05940 -0.20103 -0.04523
|
|
214 6PZ -0.27153 0.18146 0.02368 -0.24031 -0.00430
|
|
215 7PX -0.09607 -0.11071 0.04031 0.00063 0.11138
|
|
216 7PY -0.27761 -0.33332 0.01601 -0.30807 -0.10631
|
|
217 7PZ -0.02348 -0.01084 0.05004 0.22559 0.12101
|
|
218 8D 0 0.03383 0.03230 -0.02121 0.03217 0.02062
|
|
219 8D+1 -0.01878 -0.05367 -0.00545 -0.00616 0.00579
|
|
220 8D-1 -0.00191 0.03817 0.00264 -0.02674 0.00153
|
|
221 8D+2 0.05749 0.01348 -0.00409 0.00076 -0.01153
|
|
222 8D-2 0.01074 -0.03520 -0.00066 0.00023 0.01073
|
|
223 9D 0 -0.26139 -0.17697 -0.04284 -0.07291 0.03597
|
|
224 9D+1 0.08294 -0.06840 -0.07039 0.18243 0.08915
|
|
225 9D-1 -0.15843 -0.04804 -0.05192 -0.09718 -0.07448
|
|
226 9D+2 -0.11197 -0.03295 -0.00660 -0.18641 -0.07347
|
|
227 9D-2 0.10962 0.08620 0.01027 0.11333 -0.06430
|
|
228 10F 0 -0.02471 -0.05648 -0.09118 0.07203 0.08051
|
|
229 10F+1 0.02847 -0.32192 -0.01535 0.12707 -0.08931
|
|
230 10F-1 -0.01278 0.02362 0.03228 -0.10777 0.21225
|
|
231 10F+2 0.01618 -0.06942 0.03175 -0.00525 -0.35967
|
|
232 10F-2 0.07364 -0.28646 0.02402 0.09341 0.16122
|
|
233 10F+3 -0.06451 0.00143 0.00431 -0.01466 -0.35049
|
|
234 10F-3 -0.05950 -0.27126 -0.04125 0.27243 -0.16923
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 6.22370 6.26272 6.38725 6.42775 6.43878
|
|
1 1 C 1S 0.00000 0.00670 0.00000 -0.03008 0.00798
|
|
2 2S 0.00000 -0.01343 0.00000 0.19812 -0.02790
|
|
3 3S 0.00000 -0.74247 0.00000 2.59589 -0.96201
|
|
4 4S 0.00000 2.71896 0.00000 -2.22794 2.83902
|
|
5 5S 0.00000 0.94539 0.00000 1.22823 0.13058
|
|
6 6PX 0.00000 -0.07690 0.00000 0.04240 -0.16196
|
|
7 6PY 0.00000 0.02574 0.00000 -0.03369 0.07488
|
|
8 6PZ 0.45849 0.00000 0.10302 0.00000 0.00000
|
|
9 7PX 0.00000 -0.03012 0.00000 -0.11588 1.03760
|
|
10 7PY 0.00000 0.12390 0.00000 0.61021 -0.10511
|
|
11 7PZ -0.67956 0.00000 -0.70091 0.00000 0.00000
|
|
12 8PX 0.00000 -0.18759 0.00000 0.32421 -1.40831
|
|
13 8PY 0.00000 -0.83868 0.00000 -2.14258 1.23402
|
|
14 8PZ 1.52173 0.00000 1.63566 0.00000 0.00000
|
|
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18 10D 0 0.00000 -0.04515 0.00000 -0.00516 -0.35838
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19 10D+1 -0.07095 0.00000 0.20237 0.00000 0.00000
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20 10D-1 -0.25452 0.00000 -0.02954 0.00000 0.00000
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21 10D+2 0.00000 -0.00474 0.00000 0.10921 0.08426
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22 10D-2 0.00000 0.03380 0.00000 0.01414 -0.04987
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23 11D 0 0.00000 0.09311 0.00000 0.05525 1.12995
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24 11D+1 -0.33389 0.00000 -0.59833 0.00000 0.00000
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25 11D-1 -0.14246 0.00000 -0.33765 0.00000 0.00000
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26 11D+2 0.00000 0.00685 0.00000 -0.19697 -0.44805
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27 11D-2 0.00000 -0.15389 0.00000 -0.02590 0.52188
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28 12D 0 0.00000 -0.02590 0.00000 -0.31110 -0.45664
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29 12D+1 0.53803 0.00000 0.76956 0.00000 0.00000
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30 12D-1 -0.06420 0.00000 0.27025 0.00000 0.00000
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31 12D+2 0.00000 -0.39640 0.00000 -0.69634 0.66057
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32 12D-2 0.00000 0.87199 0.00000 -0.06635 0.15005
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33 13F 0 0.09183 0.00000 0.13322 0.00000 0.00000
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34 13F+1 0.00000 0.09976 0.00000 0.76851 -0.10721
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35 13F-1 0.00000 -0.14234 0.00000 0.20750 0.30321
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36 13F+2 0.09817 0.00000 -0.00181 0.00000 0.00000
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37 13F-2 0.29124 0.00000 -0.30189 0.00000 0.00000
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38 13F+3 0.00000 -0.28711 0.00000 -0.27396 -0.03856
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39 13F-3 0.00000 0.02094 0.00000 0.14253 -0.17706
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40 14F 0 0.64802 0.00000 1.12059 0.00000 0.00000
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41 14F+1 0.00000 0.14766 0.00000 -1.62794 0.34700
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42 14F-1 0.00000 0.60387 0.00000 -0.62591 0.52776
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43 14F+2 0.54171 0.00000 0.07237 0.00000 0.00000
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44 14F-2 -0.97188 0.00000 -0.04237 0.00000 0.00000
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45 14F+3 0.00000 -0.01184 0.00000 0.54460 -0.84251
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46 14F-3 0.00000 0.05182 0.00000 -0.55087 -0.02415
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47 15G 0 0.00000 0.11146 0.00000 -0.02956 -0.01089
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48 15G+1 0.33043 0.00000 0.44471 0.00000 0.00000
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49 15G-1 -0.16382 0.00000 0.12412 0.00000 0.00000
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50 15G+2 0.00000 0.01662 0.00000 0.09956 -0.48039
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51 15G-2 0.00000 0.04922 0.00000 -0.86390 0.32931
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52 15G+3 0.25447 0.00000 0.38709 0.00000 0.00000
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53 15G-3 -0.19810 0.00000 -0.40859 0.00000 0.00000
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54 15G+4 0.00000 0.09040 0.00000 -0.05276 0.25810
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55 15G-4 0.00000 0.02676 0.00000 0.42012 0.25689
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56 2 S 1S 0.00000 -0.00124 0.00000 0.00355 -0.00122
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57 2S 0.00000 0.04169 0.00000 -0.02496 0.01681
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58 3S 0.00000 0.01012 0.00000 0.03868 -0.00845
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59 4S 0.00000 0.81071 0.00000 0.14444 0.17162
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60 5S 0.00000 -2.38116 0.00000 0.15533 -0.77586
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61 6S 0.00000 -0.99385 0.00000 -0.87435 0.52132
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62 7PX 0.00000 0.37181 0.00000 -0.02315 0.16135
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63 7PY 0.00000 -0.03615 0.00000 -0.06368 0.07962
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64 7PZ -0.06290 0.00000 -0.05073 0.00000 0.00000
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65 8PX 0.00000 1.35504 0.00000 -0.05749 0.59199
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66 8PY 0.00000 -0.12332 0.00000 -0.20409 0.33228
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67 8PZ -0.29183 0.00000 -0.21630 0.00000 0.00000
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68 9PX 0.00000 -2.50657 0.00000 0.15549 -1.02421
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69 9PY 0.00000 0.40617 0.00000 0.48874 -0.55842
|
|
70 9PZ 0.36149 0.00000 0.29414 0.00000 0.00000
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71 10PX 0.00000 0.55342 0.00000 0.35603 0.07863
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72 10PY 0.00000 -1.20202 0.00000 -0.97802 0.69215
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73 10PZ -0.07538 0.00000 -0.03938 0.00000 0.00000
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74 11PX 0.00000 -0.07100 0.00000 0.09977 -0.06855
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75 11PY 0.00000 -0.27947 0.00000 -0.29403 0.17473
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76 11PZ 0.01193 0.00000 0.01979 0.00000 0.00000
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77 12D 0 0.00000 0.15315 0.00000 0.10396 -0.04772
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78 12D+1 -0.05159 0.00000 -0.07307 0.00000 0.00000
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79 12D-1 0.01495 0.00000 0.03038 0.00000 0.00000
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80 12D+2 0.00000 0.68023 0.00000 0.45332 -0.28401
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81 12D-2 0.00000 0.37594 0.00000 0.03935 0.26600
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82 13D 0 0.00000 0.62717 0.00000 -0.06551 0.21390
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83 13D+1 -0.12074 0.00000 0.05153 0.00000 0.00000
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84 13D-1 0.32037 0.00000 0.18569 0.00000 0.00000
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85 13D+2 0.00000 -0.35334 0.00000 0.11955 -0.06300
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86 13D-2 0.00000 0.16153 0.00000 -0.06725 -0.13471
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87 14D 0 0.00000 -0.10154 0.00000 -0.02180 -0.03314
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88 14D+1 0.05964 0.00000 -0.03383 0.00000 0.00000
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89 14D-1 -0.14637 0.00000 -0.06172 0.00000 0.00000
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90 14D+2 0.00000 -0.06779 0.00000 -0.05096 -0.05779
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91 14D-2 0.00000 0.00721 0.00000 0.02124 0.05832
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92 15F 0 -0.13210 0.00000 -0.08828 0.00000 0.00000
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93 15F+1 0.00000 -0.12441 0.00000 0.09282 0.00906
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94 15F-1 0.00000 0.21811 0.00000 -0.01084 0.00226
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95 15F+2 -0.16926 0.00000 -0.07377 0.00000 0.00000
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|
96 15F-2 -0.15812 0.00000 -0.03359 0.00000 0.00000
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|
97 15F+3 0.00000 0.00157 0.00000 0.03980 0.01638
|
|
98 15F-3 0.00000 0.34321 0.00000 0.13486 0.05312
|
|
99 16F 0 -0.05583 0.00000 -0.04631 0.00000 0.00000
|
|
100 16F+1 0.00000 0.24514 0.00000 -0.03862 0.12416
|
|
101 16F-1 0.00000 0.01996 0.00000 -0.02704 -0.00190
|
|
102 16F+2 -0.08312 0.00000 -0.08184 0.00000 0.00000
|
|
103 16F-2 0.02219 0.00000 0.03453 0.00000 0.00000
|
|
104 16F+3 0.00000 -0.22336 0.00000 0.06265 0.08138
|
|
105 16F-3 0.00000 0.07006 0.00000 -0.08161 0.04902
|
|
106 17G 0 0.00000 -0.11956 0.00000 -0.00851 -0.03908
|
|
107 17G+1 0.02188 0.00000 -0.04741 0.00000 0.00000
|
|
108 17G-1 -0.19673 0.00000 -0.11158 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.06018 0.00000 0.06196 0.04061
|
|
110 17G-2 0.00000 0.03530 0.00000 0.05079 0.01464
|
|
111 17G+3 0.07728 0.00000 -0.12739 0.00000 0.00000
|
|
112 17G-3 -0.12951 0.00000 -0.07544 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.06979 0.00000 0.03711 -0.01890
|
|
114 17G-4 0.00000 0.14259 0.00000 0.00876 0.19707
|
|
115 3 H 1S 0.00000 0.32684 0.00000 0.01271 0.13470
|
|
116 2S 0.00000 -0.48631 0.00000 0.10828 -0.13559
|
|
117 3S 0.00000 1.50917 0.00000 -0.75130 0.71776
|
|
118 4S 0.00000 -0.04415 0.00000 -0.11774 -0.01078
|
|
119 5PX 0.00000 0.04606 0.00000 0.02191 0.02678
|
|
120 5PY 0.00000 -0.04531 0.00000 -0.01524 -0.01297
|
|
121 5PZ 0.01306 0.00000 -0.00266 0.00000 0.00000
|
|
122 6PX 0.00000 -0.62522 0.00000 0.02615 -0.23350
|
|
123 6PY 0.00000 0.00039 0.00000 0.03012 -0.01773
|
|
124 6PZ 0.00741 0.00000 0.02155 0.00000 0.00000
|
|
125 7PX 0.00000 -0.87428 0.00000 0.40770 -0.34420
|
|
126 7PY 0.00000 0.05237 0.00000 -0.21342 -0.12546
|
|
127 7PZ 0.00215 0.00000 -0.01157 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.00211 0.00000 0.00147 -0.01431
|
|
129 8D+1 -0.00243 0.00000 0.00837 0.00000 0.00000
|
|
130 8D-1 -0.02029 0.00000 -0.00664 0.00000 0.00000
|
|
131 8D+2 0.00000 -0.05338 0.00000 0.01044 -0.02283
|
|
132 8D-2 0.00000 0.00128 0.00000 0.01834 -0.01382
|
|
133 9D 0 0.00000 -0.36579 0.00000 0.03999 -0.11993
|
|
134 9D+1 -0.00428 0.00000 -0.00308 0.00000 0.00000
|
|
135 9D-1 0.00951 0.00000 0.00516 0.00000 0.00000
|
|
136 9D+2 0.00000 0.58769 0.00000 -0.09918 0.21704
|
|
137 9D-2 0.00000 -0.08310 0.00000 0.07563 0.03708
|
|
138 10F 0 0.22094 0.00000 0.17693 0.00000 0.00000
|
|
139 10F+1 0.00000 0.07937 0.00000 0.11096 0.15834
|
|
140 10F-1 0.00000 -0.39095 0.00000 0.05059 -0.12467
|
|
141 10F+2 0.22836 0.00000 0.13324 0.00000 0.00000
|
|
142 10F-2 0.02207 0.00000 -0.10936 0.00000 0.00000
|
|
143 10F+3 0.00000 -0.18108 0.00000 0.12914 0.01683
|
|
144 10F-3 0.00000 -0.04613 0.00000 0.01331 -0.03210
|
|
145 4 H 1S 0.00000 -0.06911 0.00000 -0.20686 0.17805
|
|
146 2S 0.00000 -0.12441 0.00000 1.90264 -0.57538
|
|
147 3S 0.00000 -0.14193 0.00000 -0.29450 -1.08468
|
|
148 4S 0.00000 -0.07940 0.00000 0.06046 -0.29686
|
|
149 5PX 0.00000 0.11245 0.00000 0.16719 -0.10382
|
|
150 5PY 0.00000 -0.02460 0.00000 -0.16065 -0.07002
|
|
151 5PZ -0.02365 0.00000 -0.03817 0.00000 0.00000
|
|
152 6PX 0.00000 -0.32104 0.00000 0.12041 0.49021
|
|
153 6PY 0.00000 0.25486 0.00000 0.18703 0.46350
|
|
154 6PZ -0.21018 0.00000 0.18459 0.00000 0.00000
|
|
155 7PX 0.00000 0.05310 0.00000 -0.32386 -0.02104
|
|
156 7PY 0.00000 0.36271 0.00000 0.13739 0.42584
|
|
157 7PZ -0.08649 0.00000 0.17150 0.00000 0.00000
|
|
158 8D 0 0.00000 0.02068 0.00000 -0.10214 -0.06545
|
|
159 8D+1 -0.02386 0.00000 -0.03073 0.00000 0.00000
|
|
160 8D-1 -0.00208 0.00000 0.00527 0.00000 0.00000
|
|
161 8D+2 0.00000 -0.01665 0.00000 0.08396 -0.07313
|
|
162 8D-2 0.00000 -0.04178 0.00000 -0.11976 -0.07512
|
|
163 9D 0 0.00000 0.05650 0.00000 0.13945 -0.18600
|
|
164 9D+1 -0.20262 0.00000 0.06082 0.00000 0.00000
|
|
165 9D-1 -0.08948 0.00000 -0.00868 0.00000 0.00000
|
|
166 9D+2 0.00000 0.03432 0.00000 -0.27868 0.55701
|
|
167 9D-2 0.00000 0.20793 0.00000 0.40751 0.20457
|
|
168 10F 0 -0.19694 0.00000 0.26488 0.00000 0.00000
|
|
169 10F+1 0.00000 0.15420 0.00000 -0.08658 -0.35180
|
|
170 10F-1 0.00000 -0.12441 0.00000 0.03845 0.06790
|
|
171 10F+2 -0.33262 0.00000 0.19023 0.00000 0.00000
|
|
172 10F-2 0.23942 0.00000 0.00177 0.00000 0.00000
|
|
173 10F+3 0.00000 -0.05086 0.00000 -0.14882 0.01411
|
|
174 10F-3 0.00000 -0.09574 0.00000 0.03495 -0.12043
|
|
175 5 H 1S 0.13431 -0.02992 0.10688 -0.16616 -0.07811
|
|
176 2S 0.16091 -0.32627 -0.21079 1.75267 -0.69087
|
|
177 3S -1.01431 -0.53709 -0.81048 -0.53673 -0.58382
|
|
178 4S -0.28450 0.03578 -0.17307 -0.01497 0.07941
|
|
179 5PX 0.05685 0.00103 0.00973 -0.06567 -0.03838
|
|
180 5PY 0.03153 -0.03721 -0.07770 -0.11427 0.03912
|
|
181 5PZ 0.04665 -0.02285 0.10559 -0.14156 -0.08739
|
|
182 6PX -0.01566 0.17528 0.30210 -0.02333 0.64763
|
|
183 6PY 0.39407 0.09132 0.41638 0.13721 -0.13261
|
|
184 6PZ -0.50897 0.09541 -0.66846 -0.08218 0.45330
|
|
185 7PX 0.21383 0.14244 0.20589 0.17468 0.23027
|
|
186 7PY 0.59576 -0.15139 0.29833 0.26917 -0.11636
|
|
187 7PZ 0.14787 0.14134 -0.09321 0.30065 0.21971
|
|
188 8D 0 -0.02621 -0.00501 -0.11371 0.05757 -0.04068
|
|
189 8D+1 -0.04412 -0.00102 0.05573 0.07680 -0.02040
|
|
190 8D-1 -0.01276 -0.01432 0.06554 0.09625 -0.07163
|
|
191 8D+2 -0.02041 -0.02285 -0.03776 -0.00400 0.08568
|
|
192 8D-2 -0.00043 -0.00476 -0.00776 0.04057 -0.04920
|
|
193 9D 0 0.41956 0.03895 0.63827 -0.13022 0.03496
|
|
194 9D+1 0.08733 -0.04695 0.01237 -0.17334 -0.39577
|
|
195 9D-1 -0.21696 0.00443 -0.05422 -0.38024 0.18242
|
|
196 9D+2 0.13561 -0.08889 -0.00085 -0.02536 -0.26895
|
|
197 9D-2 -0.12829 -0.04002 -0.26693 -0.22498 -0.07881
|
|
198 10F 0 -0.08689 -0.04693 0.12971 0.05604 0.04751
|
|
199 10F+1 -0.06237 0.00057 -0.25522 -0.00710 0.13477
|
|
200 10F-1 -0.07021 -0.02036 -0.04735 0.03868 -0.02044
|
|
201 10F+2 0.03702 -0.12359 0.15790 0.12299 0.08293
|
|
202 10F-2 0.27564 0.10618 -0.06203 0.06698 0.21919
|
|
203 10F+3 0.12407 0.38020 -0.15832 -0.01084 -0.22073
|
|
204 10F-3 -0.23372 0.09437 0.14214 -0.04972 -0.13070
|
|
205 6 H 1S -0.13431 -0.02992 -0.10688 -0.16616 -0.07811
|
|
206 2S -0.16091 -0.32627 0.21079 1.75267 -0.69087
|
|
207 3S 1.01431 -0.53709 0.81048 -0.53673 -0.58382
|
|
208 4S 0.28450 0.03578 0.17307 -0.01497 0.07941
|
|
209 5PX -0.05685 0.00103 -0.00973 -0.06567 -0.03838
|
|
210 5PY -0.03153 -0.03721 0.07770 -0.11427 0.03912
|
|
211 5PZ 0.04665 0.02285 0.10559 0.14156 0.08739
|
|
212 6PX 0.01566 0.17528 -0.30210 -0.02333 0.64763
|
|
213 6PY -0.39407 0.09132 -0.41638 0.13721 -0.13261
|
|
214 6PZ -0.50897 -0.09541 -0.66846 0.08218 -0.45330
|
|
215 7PX -0.21383 0.14244 -0.20589 0.17468 0.23027
|
|
216 7PY -0.59576 -0.15139 -0.29833 0.26917 -0.11636
|
|
217 7PZ 0.14787 -0.14134 -0.09321 -0.30065 -0.21971
|
|
218 8D 0 0.02621 -0.00501 0.11371 0.05757 -0.04068
|
|
219 8D+1 -0.04412 0.00102 0.05573 -0.07680 0.02040
|
|
220 8D-1 -0.01276 0.01432 0.06554 -0.09625 0.07163
|
|
221 8D+2 0.02041 -0.02285 0.03776 -0.00400 0.08568
|
|
222 8D-2 0.00043 -0.00476 0.00776 0.04057 -0.04920
|
|
223 9D 0 -0.41956 0.03895 -0.63827 -0.13022 0.03496
|
|
224 9D+1 0.08733 0.04695 0.01237 0.17334 0.39577
|
|
225 9D-1 -0.21696 -0.00443 -0.05422 0.38024 -0.18242
|
|
226 9D+2 -0.13561 -0.08889 0.00085 -0.02536 -0.26895
|
|
227 9D-2 0.12829 -0.04002 0.26693 -0.22498 -0.07881
|
|
228 10F 0 -0.08689 0.04693 0.12971 -0.05604 -0.04751
|
|
229 10F+1 0.06237 0.00057 0.25522 -0.00710 0.13477
|
|
230 10F-1 0.07021 -0.02036 0.04735 0.03868 -0.02044
|
|
231 10F+2 0.03702 0.12359 0.15790 -0.12299 -0.08293
|
|
232 10F-2 0.27564 -0.10618 -0.06203 -0.06698 -0.21919
|
|
233 10F+3 -0.12407 0.38020 0.15832 -0.01084 -0.22073
|
|
234 10F-3 0.23372 0.09437 -0.14214 -0.04972 -0.13070
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 6.44623 6.45580 6.46218 6.50637 6.51064
|
|
1 1 C 1S 0.00000 0.00000 0.00853 -0.00096 -0.00281
|
|
2 2S 0.00000 0.00000 0.01274 0.05952 0.00180
|
|
3 3S 0.00000 0.00000 -1.26081 -0.33976 0.32067
|
|
4 4S 0.00000 0.00000 5.41020 3.50469 -1.26104
|
|
5 5S 0.00000 0.00000 -0.00937 0.36517 0.00883
|
|
6 6PX 0.00000 0.00000 0.26808 -0.14514 0.15034
|
|
7 6PY 0.00000 0.00000 0.15035 0.06605 -0.08260
|
|
8 6PZ 0.01353 0.33126 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -1.23922 0.96243 0.21221
|
|
10 7PY 0.00000 0.00000 -0.18793 0.07353 0.13935
|
|
11 7PZ -0.07175 -1.83598 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.87952 -2.74769 4.29822
|
|
13 8PY 0.00000 0.00000 2.80950 2.00677 -0.45682
|
|
14 8PZ 0.59345 3.94835 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.54181 -0.13854 0.23528
|
|
16 9PY 0.00000 0.00000 0.43954 0.22970 -0.12115
|
|
17 9PZ 0.01595 0.53644 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.12795 -0.11674 -0.39565
|
|
19 10D+1 -0.09143 0.16936 0.00000 0.00000 0.00000
|
|
20 10D-1 0.05452 0.17025 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.22802 -0.18149 0.38479
|
|
22 10D-2 0.00000 0.00000 -0.02198 -0.14141 -0.39313
|
|
23 11D 0 0.00000 0.00000 -0.04906 0.54528 1.19186
|
|
24 11D+1 0.18321 -0.96201 0.00000 0.00000 0.00000
|
|
25 11D-1 0.10207 -0.27925 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.68683 0.29536 -1.08754
|
|
27 11D-2 0.00000 0.00000 0.19943 0.11351 1.27321
|
|
28 12D 0 0.00000 0.00000 1.18048 -0.34658 0.68724
|
|
29 12D+1 -0.03683 0.86105 0.00000 0.00000 0.00000
|
|
30 12D-1 0.08118 0.56036 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.00956 0.80433 -0.69984
|
|
32 12D-2 0.00000 0.00000 0.27249 -0.50537 0.16907
|
|
33 13F 0 0.15082 -0.08930 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.15293 0.20373 0.06130
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35 13F-1 0.00000 0.00000 -0.14501 0.52522 -0.01931
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36 13F+2 -0.18556 0.08794 0.00000 0.00000 0.00000
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37 13F-2 -0.05618 -0.61683 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 -0.08748 0.12048 0.22066
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39 13F-3 0.00000 0.00000 0.44066 0.03030 -0.05527
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40 14F 0 1.32817 -0.40454 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.80929 0.34991 -0.28763
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42 14F-1 0.00000 0.00000 0.56341 -0.06405 0.52662
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43 14F+2 -1.28819 0.21676 0.00000 0.00000 0.00000
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44 14F-2 -0.07281 0.27787 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 -0.17317 -0.08748 0.09326
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46 14F-3 0.00000 0.00000 0.40974 0.29708 -0.51435
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47 15G 0 0.00000 0.00000 -0.44008 0.29552 -0.32570
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48 15G+1 -0.14809 0.30855 0.00000 0.00000 0.00000
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49 15G-1 0.74361 0.16907 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.20477 -0.14566 0.46329
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51 15G-2 0.00000 0.00000 0.57605 -0.00768 0.16448
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52 15G+3 -0.11013 -0.42220 0.00000 0.00000 0.00000
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53 15G-3 -0.52703 0.38262 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 -0.13155 -0.18046 -0.31550
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55 15G-4 0.00000 0.00000 0.16478 -0.55276 0.46926
|
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56 2 S 1S 0.00000 0.00000 0.00021 0.00215 -0.00111
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57 2S 0.00000 0.00000 0.00760 -0.01168 -0.00479
|
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58 3S 0.00000 0.00000 -0.00090 0.01689 -0.01681
|
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59 4S 0.00000 0.00000 -0.12047 -0.17161 -0.23791
|
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60 5S 0.00000 0.00000 0.03001 0.49445 0.70830
|
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61 6S 0.00000 0.00000 1.51378 1.17035 -0.35131
|
|
62 7PX 0.00000 0.00000 -0.08253 -0.14185 -0.05104
|
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63 7PY 0.00000 0.00000 0.18651 0.13724 -0.06270
|
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64 7PZ 0.01561 -0.00515 0.00000 0.00000 0.00000
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|
65 8PX 0.00000 0.00000 -0.26739 -0.51130 -0.18462
|
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66 8PY 0.00000 0.00000 0.74715 0.55525 -0.24725
|
|
67 8PZ 0.07525 0.01804 0.00000 0.00000 0.00000
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|
68 9PX 0.00000 0.00000 0.62850 0.89388 0.35002
|
|
69 9PY 0.00000 0.00000 -1.32783 -1.03399 0.45274
|
|
70 9PZ -0.07485 0.13013 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 -0.49643 0.05441 0.09738
|
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72 10PY 0.00000 0.00000 1.42777 1.34780 -0.60851
|
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73 10PZ -0.03355 -0.40862 0.00000 0.00000 0.00000
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74 11PX 0.00000 0.00000 0.05549 0.09255 -0.00356
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75 11PY 0.00000 0.00000 0.32512 0.32825 -0.15261
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76 11PZ -0.00736 -0.03868 0.00000 0.00000 0.00000
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77 12D 0 0.00000 0.00000 -0.39473 -0.23938 0.05407
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78 12D+1 0.05862 -0.04568 0.00000 0.00000 0.00000
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79 12D-1 -0.07268 -0.30744 0.00000 0.00000 0.00000
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80 12D+2 0.00000 0.00000 -0.51574 -0.69814 0.32771
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81 12D-2 0.00000 0.00000 -0.29943 0.22224 -0.30094
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82 13D 0 0.00000 0.00000 0.03985 -0.06720 -0.13075
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83 13D+1 -0.02462 0.00352 0.00000 0.00000 0.00000
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84 13D-1 -0.16461 -0.32887 0.00000 0.00000 0.00000
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85 13D+2 0.00000 0.00000 0.28596 0.30089 0.08324
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86 13D-2 0.00000 0.00000 -0.21347 0.25673 -0.18012
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87 14D 0 0.00000 0.00000 -0.03093 -0.04402 0.02527
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88 14D+1 0.01799 0.00107 0.00000 0.00000 0.00000
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89 14D-1 0.07814 0.18678 0.00000 0.00000 0.00000
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90 14D+2 0.00000 0.00000 -0.05459 -0.00643 -0.00495
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91 14D-2 0.00000 0.00000 0.12513 -0.14466 0.06556
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92 15F 0 0.02086 0.23537 0.00000 0.00000 0.00000
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93 15F+1 0.00000 0.00000 0.07493 0.02699 -0.01566
|
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94 15F-1 0.00000 0.00000 -0.16683 -0.14418 0.10322
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95 15F+2 0.16615 0.32599 0.00000 0.00000 0.00000
|
|
96 15F-2 -0.03955 -0.08636 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.31966 -0.33505 0.18419
|
|
98 15F-3 0.00000 0.00000 -0.07756 -0.19278 -0.02898
|
|
99 16F 0 0.03162 0.02469 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 -0.04539 -0.11459 -0.04974
|
|
101 16F-1 0.00000 0.00000 0.08428 0.03828 0.00187
|
|
102 16F+2 0.01624 0.00889 0.00000 0.00000 0.00000
|
|
103 16F-2 -0.03752 0.00800 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.06187 0.09264 0.03208
|
|
105 16F-3 0.00000 0.00000 0.08841 0.08416 -0.04390
|
|
106 17G 0 0.00000 0.00000 0.00119 -0.03242 0.00426
|
|
107 17G+1 0.01840 0.02073 0.00000 0.00000 0.00000
|
|
108 17G-1 0.06849 0.22401 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 -0.04576 -0.01218 -0.10119
|
|
110 17G-2 0.00000 0.00000 0.04819 -0.11786 0.04023
|
|
111 17G+3 0.08470 0.03068 0.00000 0.00000 0.00000
|
|
112 17G-3 0.06263 0.12966 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.00000 -0.03570 0.07119 0.03158
|
|
114 17G-4 0.00000 0.00000 0.20995 -0.22946 0.02381
|
|
115 3 H 1S 0.00000 0.00000 -0.08808 -0.13357 -0.02768
|
|
116 2S 0.00000 0.00000 0.10806 0.29245 -0.00819
|
|
117 3S 0.00000 0.00000 -0.32509 -0.53792 -0.68452
|
|
118 4S 0.00000 0.00000 -0.06166 -0.06888 -0.02690
|
|
119 5PX 0.00000 0.00000 -0.00766 -0.00526 -0.03102
|
|
120 5PY 0.00000 0.00000 0.02458 -0.02941 0.01677
|
|
121 5PZ -0.00279 0.01302 0.00000 0.00000 0.00000
|
|
122 6PX 0.00000 0.00000 0.12604 0.22035 0.15726
|
|
123 6PY 0.00000 0.00000 -0.06562 0.05881 0.01867
|
|
124 6PZ -0.03276 -0.00781 0.00000 0.00000 0.00000
|
|
125 7PX 0.00000 0.00000 0.12556 0.33201 0.33796
|
|
126 7PY 0.00000 0.00000 -0.05313 -0.26453 0.02552
|
|
127 7PZ -0.05991 -0.03685 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00000 0.00000 0.00140 0.00172 0.03384
|
|
129 8D+1 -0.00421 0.00127 0.00000 0.00000 0.00000
|
|
130 8D-1 0.03802 0.00171 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00000 0.01907 0.03500 0.04783
|
|
132 8D-2 0.00000 0.00000 -0.00138 0.04766 0.01019
|
|
133 9D 0 0.00000 0.00000 0.07165 0.16192 0.08165
|
|
134 9D+1 0.03811 0.01416 0.00000 0.00000 0.00000
|
|
135 9D-1 0.01004 0.01513 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00000 0.00000 -0.11366 -0.21080 -0.10922
|
|
137 9D-2 0.00000 0.00000 0.07765 0.10441 0.00370
|
|
138 10F 0 -0.16284 -0.05281 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00000 0.00000 -0.06313 0.04836 -0.14156
|
|
140 10F-1 0.00000 0.00000 -0.00888 0.14485 0.11396
|
|
141 10F+2 -0.15389 -0.03462 0.00000 0.00000 0.00000
|
|
142 10F-2 -0.07527 -0.09643 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 -0.03612 0.11350 -0.11747
|
|
144 10F-3 0.00000 0.00000 -0.04671 -0.15542 0.09572
|
|
145 4 H 1S 0.00000 0.00000 -0.31085 0.13582 -0.00756
|
|
146 2S 0.00000 0.00000 -0.02923 -1.10798 2.00559
|
|
147 3S 0.00000 0.00000 0.23515 -2.77053 3.56034
|
|
148 4S 0.00000 0.00000 0.27609 -0.11276 -0.04710
|
|
149 5PX 0.00000 0.00000 0.25320 0.06598 -0.07208
|
|
150 5PY 0.00000 0.00000 -0.04593 0.12683 0.13646
|
|
151 5PZ -0.06588 0.05816 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 0.00000 -0.87898 -0.42285 1.30574
|
|
153 6PY 0.00000 0.00000 -0.02341 -0.19554 -0.37514
|
|
154 6PZ 0.98368 -0.78158 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 -0.12605 -0.74244 1.00824
|
|
156 7PY 0.00000 0.00000 -0.12540 0.15885 -0.29471
|
|
157 7PZ 0.45085 -0.46514 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00000 0.00000 0.00462 0.07062 -0.16161
|
|
159 8D+1 -0.14697 0.12975 0.00000 0.00000 0.00000
|
|
160 8D-1 -0.07301 -0.02853 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00000 0.00000 0.07821 -0.01949 0.22637
|
|
162 8D-2 0.00000 0.00000 0.06299 0.06843 -0.10219
|
|
163 9D 0 0.00000 0.00000 0.24663 -0.08079 -0.10927
|
|
164 9D+1 0.75068 -0.75381 0.00000 0.00000 0.00000
|
|
165 9D-1 -0.25601 0.29521 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 0.00000 -0.47506 0.04988 0.14548
|
|
167 9D-2 0.00000 0.00000 0.04294 -0.19398 -0.02337
|
|
168 10F 0 -0.24894 -0.14806 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 0.00000 0.13820 -0.07297 -0.23683
|
|
170 10F-1 0.00000 0.00000 -0.14809 -0.35677 0.18737
|
|
171 10F+2 -0.28333 -0.00948 0.00000 0.00000 0.00000
|
|
172 10F-2 -0.08227 0.24221 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.00000 -0.13432 -0.00106 0.37531
|
|
174 10F-3 0.00000 0.00000 0.18385 -0.17762 -0.23454
|
|
175 5 H 1S 0.01916 0.31331 0.07311 -0.17657 0.00823
|
|
176 2S -0.20057 -0.66368 -1.44308 -0.05217 -0.65167
|
|
177 3S -0.25255 -1.36318 -2.69025 -1.00281 -1.09412
|
|
178 4S -0.00122 -0.30707 -0.17987 -0.01134 0.06315
|
|
179 5PX -0.08621 0.07536 -0.00260 -0.11690 0.11028
|
|
180 5PY 0.06261 0.09327 0.00126 -0.08949 -0.06356
|
|
181 5PZ 0.02099 0.11717 -0.10710 -0.14047 -0.05534
|
|
182 6PX 0.94492 -0.22058 -0.08281 0.53477 0.03511
|
|
183 6PY -0.08643 -0.20141 0.13511 0.20369 0.17090
|
|
184 6PZ -0.35321 -0.38731 0.78585 0.42127 0.46454
|
|
185 7PX 0.50756 0.12547 0.11919 0.27351 0.21686
|
|
186 7PY 0.00765 0.14302 0.34717 0.23462 0.06424
|
|
187 7PZ -0.16633 0.19181 0.68369 0.27697 0.21556
|
|
188 8D 0 -0.11079 -0.02987 -0.00517 -0.01877 -0.05043
|
|
189 8D+1 0.05996 -0.03384 -0.10386 0.03484 -0.10019
|
|
190 8D-1 -0.00522 0.00169 -0.04061 -0.04539 -0.02887
|
|
191 8D+2 0.10152 -0.02001 -0.01317 0.02798 -0.02726
|
|
192 8D-2 -0.02440 0.04028 -0.06542 0.03162 -0.04594
|
|
193 9D 0 0.49137 0.32839 -0.26450 0.00154 -0.09524
|
|
194 9D+1 -0.42272 0.29046 0.26631 -0.35660 -0.01394
|
|
195 9D-1 0.20649 0.25854 -0.01793 -0.09677 -0.03068
|
|
196 9D+2 -0.32060 0.02844 0.17318 -0.10695 -0.00595
|
|
197 9D-2 -0.27257 0.08354 0.22175 -0.20553 0.04063
|
|
198 10F 0 0.06416 0.00820 0.07101 0.08784 0.09243
|
|
199 10F+1 0.04863 -0.19018 -0.03212 0.12331 0.17331
|
|
200 10F-1 -0.12545 -0.32278 0.00855 0.02159 0.03979
|
|
201 10F+2 -0.08028 -0.03360 0.13118 -0.08356 -0.08239
|
|
202 10F-2 0.08883 -0.08475 0.13211 0.22345 0.14249
|
|
203 10F+3 -0.04967 0.17281 0.09239 0.16914 0.12929
|
|
204 10F-3 -0.05486 -0.12598 -0.32476 0.07037 0.13092
|
|
205 6 H 1S -0.01916 -0.31331 0.07311 -0.17657 0.00823
|
|
206 2S 0.20057 0.66368 -1.44308 -0.05217 -0.65167
|
|
207 3S 0.25255 1.36318 -2.69025 -1.00281 -1.09412
|
|
208 4S 0.00122 0.30707 -0.17987 -0.01134 0.06315
|
|
209 5PX 0.08621 -0.07536 -0.00260 -0.11690 0.11028
|
|
210 5PY -0.06261 -0.09327 0.00126 -0.08949 -0.06356
|
|
211 5PZ 0.02099 0.11717 0.10710 0.14047 0.05534
|
|
212 6PX -0.94492 0.22058 -0.08281 0.53477 0.03511
|
|
213 6PY 0.08643 0.20141 0.13511 0.20369 0.17090
|
|
214 6PZ -0.35321 -0.38731 -0.78585 -0.42127 -0.46454
|
|
215 7PX -0.50756 -0.12547 0.11919 0.27351 0.21686
|
|
216 7PY -0.00765 -0.14302 0.34717 0.23462 0.06424
|
|
217 7PZ -0.16633 0.19181 -0.68369 -0.27697 -0.21556
|
|
218 8D 0 0.11079 0.02987 -0.00517 -0.01877 -0.05043
|
|
219 8D+1 0.05996 -0.03384 0.10386 -0.03484 0.10019
|
|
220 8D-1 -0.00522 0.00169 0.04061 0.04539 0.02887
|
|
221 8D+2 -0.10152 0.02001 -0.01317 0.02798 -0.02726
|
|
222 8D-2 0.02440 -0.04028 -0.06542 0.03162 -0.04594
|
|
223 9D 0 -0.49137 -0.32839 -0.26450 0.00154 -0.09524
|
|
224 9D+1 -0.42272 0.29046 -0.26631 0.35660 0.01394
|
|
225 9D-1 0.20649 0.25854 0.01793 0.09677 0.03068
|
|
226 9D+2 0.32060 -0.02844 0.17318 -0.10695 -0.00595
|
|
227 9D-2 0.27257 -0.08354 0.22175 -0.20553 0.04063
|
|
228 10F 0 0.06416 0.00820 -0.07101 -0.08784 -0.09243
|
|
229 10F+1 -0.04863 0.19018 -0.03212 0.12331 0.17331
|
|
230 10F-1 0.12545 0.32278 0.00855 0.02159 0.03979
|
|
231 10F+2 -0.08028 -0.03360 -0.13118 0.08356 0.08239
|
|
232 10F-2 0.08883 -0.08475 -0.13211 -0.22345 -0.14249
|
|
233 10F+3 0.04967 -0.17281 0.09239 0.16914 0.12929
|
|
234 10F-3 0.05486 0.12598 -0.32476 0.07037 0.13092
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 6.53012 6.62367 6.68637 6.68766 6.70141
|
|
1 1 C 1S 0.00000 0.00000 0.00863 0.00000 -0.00022
|
|
2 2S 0.00000 0.00000 -0.03657 0.00000 0.00321
|
|
3 3S 0.00000 0.00000 -0.27357 0.00000 -0.05752
|
|
4 4S 0.00000 0.00000 -0.37623 0.00000 0.48577
|
|
5 5S 0.00000 0.00000 -0.75380 0.00000 0.12844
|
|
6 6PX 0.00000 0.00000 0.12405 0.00000 -0.42701
|
|
7 6PY 0.00000 0.00000 0.24181 0.00000 0.04128
|
|
8 6PZ 0.18753 -0.35349 0.00000 -0.24768 0.00000
|
|
9 7PX 0.00000 0.00000 -0.53167 0.00000 0.94032
|
|
10 7PY 0.00000 0.00000 -0.42328 0.00000 -0.06292
|
|
11 7PZ -0.01402 0.88625 0.00000 0.42368 0.00000
|
|
12 8PX 0.00000 0.00000 1.91079 0.00000 -0.05490
|
|
13 8PY 0.00000 0.00000 -0.29441 0.00000 0.39714
|
|
14 8PZ 4.98643 -1.12865 0.00000 0.81212 0.00000
|
|
15 9PX 0.00000 0.00000 0.27370 0.00000 -0.35501
|
|
16 9PY 0.00000 0.00000 0.15699 0.00000 -0.01315
|
|
17 9PZ 0.28011 -0.41544 0.00000 -0.14079 0.00000
|
|
18 10D 0 0.00000 0.00000 0.11664 0.00000 -0.33943
|
|
19 10D+1 -0.51447 -0.27792 0.00000 -0.27915 0.00000
|
|
20 10D-1 -0.52666 0.21661 0.00000 0.09173 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.09110 0.00000 0.16995
|
|
22 10D-2 0.00000 0.00000 -0.26364 0.00000 0.17235
|
|
23 11D 0 0.00000 0.00000 -0.38087 0.00000 1.42556
|
|
24 11D+1 1.45847 1.09174 0.00000 1.11153 0.00000
|
|
25 11D-1 1.66557 -0.94853 0.00000 -0.49937 0.00000
|
|
26 11D+2 0.00000 0.00000 0.32316 0.00000 -0.59633
|
|
27 11D-2 0.00000 0.00000 0.80708 0.00000 -0.93575
|
|
28 12D 0 0.00000 0.00000 0.48967 0.00000 0.42511
|
|
29 12D+1 1.03077 0.17177 0.00000 0.41292 0.00000
|
|
30 12D-1 0.59850 0.44571 0.00000 0.50508 0.00000
|
|
31 12D+2 0.00000 0.00000 0.06822 0.00000 -0.06464
|
|
32 12D-2 0.00000 0.00000 -0.13340 0.00000 0.71650
|
|
33 13F 0 0.05732 -0.25854 0.00000 -0.24424 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.11356 0.00000 -0.18182
|
|
35 13F-1 0.00000 0.00000 0.02383 0.00000 -0.13310
|
|
36 13F+2 0.09422 -0.28542 0.00000 -0.29126 0.00000
|
|
37 13F-2 -0.06737 -0.17259 0.00000 -0.31640 0.00000
|
|
38 13F+3 0.00000 0.00000 0.12191 0.00000 -0.58952
|
|
39 13F-3 0.00000 0.00000 0.14247 0.00000 0.24039
|
|
40 14F 0 -0.21898 0.81464 0.00000 1.09013 0.00000
|
|
41 14F+1 0.00000 0.00000 0.12340 0.00000 0.63861
|
|
42 14F-1 0.00000 0.00000 0.17092 0.00000 0.15031
|
|
43 14F+2 -0.20294 1.75731 0.00000 0.86505 0.00000
|
|
44 14F-2 1.05466 -0.05556 0.00000 0.41399 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.73169 0.00000 2.04479
|
|
46 14F-3 0.00000 0.00000 -0.59288 0.00000 -0.04533
|
|
47 15G 0 0.00000 0.00000 -0.13247 0.00000 0.15785
|
|
48 15G+1 0.55633 0.30070 0.00000 0.36115 0.00000
|
|
49 15G-1 0.53019 -0.32073 0.00000 0.12904 0.00000
|
|
50 15G+2 0.00000 0.00000 0.15944 0.00000 0.44707
|
|
51 15G-2 0.00000 0.00000 0.12665 0.00000 0.03879
|
|
52 15G+3 -0.25001 0.39107 0.00000 0.25126 0.00000
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53 15G-3 0.46398 0.02356 0.00000 -0.01857 0.00000
|
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54 15G+4 0.00000 0.00000 0.19216 0.00000 -0.43189
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55 15G-4 0.00000 0.00000 0.31175 0.00000 -0.26781
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56 2 S 1S 0.00000 0.00000 -0.00044 0.00000 0.00163
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57 2S 0.00000 0.00000 -0.00184 0.00000 -0.01229
|
|
58 3S 0.00000 0.00000 -0.00824 0.00000 0.01629
|
|
59 4S 0.00000 0.00000 -0.24484 0.00000 0.04569
|
|
60 5S 0.00000 0.00000 0.68308 0.00000 0.03949
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61 6S 0.00000 0.00000 0.46120 0.00000 0.10421
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|
62 7PX 0.00000 0.00000 -0.05212 0.00000 -0.04806
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63 7PY 0.00000 0.00000 0.01178 0.00000 0.00969
|
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64 7PZ 0.02266 -0.02072 0.00000 -0.02269 0.00000
|
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65 8PX 0.00000 0.00000 -0.19068 0.00000 -0.16903
|
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66 8PY 0.00000 0.00000 0.07924 0.00000 0.03488
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67 8PZ 0.11022 -0.11409 0.00000 -0.09538 0.00000
|
|
68 9PX 0.00000 0.00000 0.39239 0.00000 0.14515
|
|
69 9PY 0.00000 0.00000 -0.00657 0.00000 -0.09482
|
|
70 9PZ -0.07432 -0.04152 0.00000 0.04909 0.00000
|
|
71 10PX 0.00000 0.00000 -0.15310 0.00000 0.71875
|
|
72 10PY 0.00000 0.00000 -0.02484 0.00000 0.22928
|
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73 10PZ -0.21788 0.79294 0.00000 0.43275 0.00000
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74 11PX 0.00000 0.00000 -0.14140 0.00000 0.20764
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75 11PY 0.00000 0.00000 0.07904 0.00000 0.04859
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76 11PZ -0.05516 0.17864 0.00000 0.10764 0.00000
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77 12D 0 0.00000 0.00000 -0.13168 0.00000 -0.03473
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78 12D+1 -0.03090 -0.00265 0.00000 0.06761 0.00000
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79 12D-1 -0.18346 0.69787 0.00000 0.31604 0.00000
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80 12D+2 0.00000 0.00000 0.02975 0.00000 -0.14681
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81 12D-2 0.00000 0.00000 -0.70989 0.00000 0.72121
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82 13D 0 0.00000 0.00000 0.11115 0.00000 0.05808
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83 13D+1 0.08221 -0.03695 0.00000 0.05369 0.00000
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84 13D-1 -0.29533 0.41825 0.00000 0.47283 0.00000
|
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85 13D+2 0.00000 0.00000 0.24447 0.00000 -0.00490
|
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86 13D-2 0.00000 0.00000 -0.35087 0.00000 0.58751
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87 14D 0 0.00000 0.00000 -0.08804 0.00000 -0.05965
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88 14D+1 -0.03894 0.01239 0.00000 -0.03001 0.00000
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|
89 14D-1 0.12456 -0.15973 0.00000 -0.17608 0.00000
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90 14D+2 0.00000 0.00000 -0.12576 0.00000 0.04264
|
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91 14D-2 0.00000 0.00000 0.14262 0.00000 -0.22695
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|
92 15F 0 0.11669 -0.37783 0.00000 -0.20328 0.00000
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|
93 15F+1 0.00000 0.00000 0.15759 0.00000 -0.10531
|
|
94 15F-1 0.00000 0.00000 0.04196 0.00000 0.00443
|
|
95 15F+2 0.16628 -0.56139 0.00000 -0.15618 0.00000
|
|
96 15F-2 0.01815 -0.05287 0.00000 0.20066 0.00000
|
|
97 15F+3 0.00000 0.00000 0.55352 0.00000 -0.61978
|
|
98 15F-3 0.00000 0.00000 -0.24096 0.00000 -0.06669
|
|
99 16F 0 0.05443 -0.06448 0.00000 -0.04277 0.00000
|
|
100 16F+1 0.00000 0.00000 0.09348 0.00000 -0.03098
|
|
101 16F-1 0.00000 0.00000 0.02206 0.00000 0.00562
|
|
102 16F+2 0.06277 -0.10351 0.00000 -0.03403 0.00000
|
|
103 16F-2 0.00994 -0.11061 0.00000 0.10885 0.00000
|
|
104 16F+3 0.00000 0.00000 0.07476 0.00000 -0.07778
|
|
105 16F-3 0.00000 0.00000 -0.04393 0.00000 -0.01288
|
|
106 17G 0 0.00000 0.00000 -0.23600 0.00000 -0.09293
|
|
107 17G+1 -0.04079 0.00259 0.00000 -0.07061 0.00000
|
|
108 17G-1 0.12511 -0.14579 0.00000 -0.19392 0.00000
|
|
109 17G+2 0.00000 0.00000 0.11686 0.00000 0.00554
|
|
110 17G-2 0.00000 0.00000 0.06008 0.00000 -0.10119
|
|
111 17G+3 -0.10448 -0.13539 0.00000 0.02643 0.00000
|
|
112 17G-3 0.04119 -0.44219 0.00000 0.23075 0.00000
|
|
113 17G+4 0.00000 0.00000 0.24187 0.00000 0.12788
|
|
114 17G-4 0.00000 0.00000 -0.01111 0.00000 -0.30168
|
|
115 3 H 1S 0.00000 0.00000 -0.05638 0.00000 -0.08512
|
|
116 2S 0.00000 0.00000 -0.03680 0.00000 0.13199
|
|
117 3S 0.00000 0.00000 -0.63933 0.00000 -0.02459
|
|
118 4S 0.00000 0.00000 0.06177 0.00000 0.01026
|
|
119 5PX 0.00000 0.00000 -0.03849 0.00000 -0.00252
|
|
120 5PY 0.00000 0.00000 0.10183 0.00000 -0.02087
|
|
121 5PZ -0.00146 -0.00809 0.00000 -0.02798 0.00000
|
|
122 6PX 0.00000 0.00000 0.16611 0.00000 0.05592
|
|
123 6PY 0.00000 0.00000 -0.04938 0.00000 -0.00245
|
|
124 6PZ 0.00436 0.02573 0.00000 0.02087 0.00000
|
|
125 7PX 0.00000 0.00000 0.29162 0.00000 -0.01574
|
|
126 7PY 0.00000 0.00000 0.26285 0.00000 -0.02019
|
|
127 7PZ -0.02554 0.01786 0.00000 -0.07353 0.00000
|
|
128 8D 0 0.00000 0.00000 -0.08056 0.00000 -0.04208
|
|
129 8D+1 0.00547 0.00698 0.00000 -0.00195 0.00000
|
|
130 8D-1 0.01007 0.05520 0.00000 -0.09860 0.00000
|
|
131 8D+2 0.00000 0.00000 -0.03202 0.00000 -0.04105
|
|
132 8D-2 0.00000 0.00000 -0.02603 0.00000 -0.00110
|
|
133 9D 0 0.00000 0.00000 -0.14095 0.00000 0.00406
|
|
134 9D+1 0.01152 -0.00235 0.00000 0.00090 0.00000
|
|
135 9D-1 0.01686 0.11947 0.00000 -0.19096 0.00000
|
|
136 9D+2 0.00000 0.00000 -0.22395 0.00000 -0.06459
|
|
137 9D-2 0.00000 0.00000 -0.06019 0.00000 0.00633
|
|
138 10F 0 0.04124 0.07987 0.00000 0.04903 0.00000
|
|
139 10F+1 0.00000 0.00000 0.73736 0.00000 0.12866
|
|
140 10F-1 0.00000 0.00000 -0.07783 0.00000 -0.08590
|
|
141 10F+2 -0.01397 -0.09952 0.00000 0.22036 0.00000
|
|
142 10F-2 -0.16352 -0.66542 0.00000 0.76146 0.00000
|
|
143 10F+3 0.00000 0.00000 0.50948 0.00000 0.19822
|
|
144 10F-3 0.00000 0.00000 -0.08360 0.00000 -0.11967
|
|
145 4 H 1S 0.00000 0.00000 -0.06590 0.00000 0.11871
|
|
146 2S 0.00000 0.00000 0.38531 0.00000 0.67426
|
|
147 3S 0.00000 0.00000 1.03337 0.00000 0.37945
|
|
148 4S 0.00000 0.00000 0.05621 0.00000 -0.15740
|
|
149 5PX 0.00000 0.00000 -0.02292 0.00000 -0.00492
|
|
150 5PY 0.00000 0.00000 0.10907 0.00000 -0.01335
|
|
151 5PZ 0.14960 0.06875 0.00000 0.13165 0.00000
|
|
152 6PX 0.00000 0.00000 0.34531 0.00000 0.10527
|
|
153 6PY 0.00000 0.00000 0.46603 0.00000 -1.01009
|
|
154 6PZ -0.26677 -0.13023 0.00000 0.11961 0.00000
|
|
155 7PX 0.00000 0.00000 0.30620 0.00000 -0.07596
|
|
156 7PY 0.00000 0.00000 0.37979 0.00000 -0.46015
|
|
157 7PZ 0.04936 0.16260 0.00000 0.29164 0.00000
|
|
158 8D 0 0.00000 0.00000 -0.01777 0.00000 0.01244
|
|
159 8D+1 0.04466 0.05293 0.00000 0.03520 0.00000
|
|
160 8D-1 -0.03659 0.02486 0.00000 0.02307 0.00000
|
|
161 8D+2 0.00000 0.00000 0.00182 0.00000 0.10938
|
|
162 8D-2 0.00000 0.00000 -0.01878 0.00000 -0.03100
|
|
163 9D 0 0.00000 0.00000 0.04401 0.00000 0.10700
|
|
164 9D+1 -0.12209 0.10870 0.00000 0.29974 0.00000
|
|
165 9D-1 0.10198 0.07131 0.00000 0.04653 0.00000
|
|
166 9D+2 0.00000 0.00000 0.27829 0.00000 -0.32839
|
|
167 9D-2 0.00000 0.00000 0.54741 0.00000 -0.86155
|
|
168 10F 0 0.16730 -0.31846 0.00000 -0.27386 0.00000
|
|
169 10F+1 0.00000 0.00000 0.04363 0.00000 -0.06104
|
|
170 10F-1 0.00000 0.00000 0.08231 0.00000 0.03609
|
|
171 10F+2 0.08645 -0.04418 0.00000 0.08633 0.00000
|
|
172 10F-2 -0.08683 0.05061 0.00000 0.07351 0.00000
|
|
173 10F+3 0.00000 0.00000 0.13776 0.00000 -0.07853
|
|
174 10F-3 0.00000 0.00000 0.15556 0.00000 -0.28216
|
|
175 5 H 1S 0.06850 -0.11858 0.08769 -0.03390 -0.06204
|
|
176 2S -1.83023 -0.04219 -0.41054 -0.63394 -0.39048
|
|
177 3S -3.02853 0.08201 0.04824 -0.67456 -0.62210
|
|
178 4S 0.02896 0.16360 0.00110 0.06931 0.07059
|
|
179 5PX -0.06604 -0.06423 0.01134 -0.05399 0.08581
|
|
180 5PY -0.10143 0.07102 -0.01684 0.04936 0.04725
|
|
181 5PZ 0.03092 -0.01026 0.03035 0.00697 -0.10611
|
|
182 6PX 0.51806 -0.31518 -0.16107 0.12157 0.09768
|
|
183 6PY 0.24559 0.75423 -0.03571 0.59199 0.53620
|
|
184 6PZ 0.90200 -0.00440 0.06868 0.02761 0.06681
|
|
185 7PX 0.32335 -0.36128 -0.14799 -0.02804 0.25402
|
|
186 7PY 0.16982 0.40040 -0.02139 0.34956 0.36839
|
|
187 7PZ 0.79688 -0.03679 -0.06921 0.01043 -0.09594
|
|
188 8D 0 -0.14937 -0.01908 -0.01740 -0.06837 0.00496
|
|
189 8D+1 -0.17945 0.01208 -0.04496 -0.01388 -0.04031
|
|
190 8D-1 -0.12984 -0.01102 0.00764 -0.03425 -0.05453
|
|
191 8D+2 0.00056 -0.04855 -0.00043 -0.01938 -0.04723
|
|
192 8D-2 -0.04725 -0.01972 -0.00995 -0.03571 0.00969
|
|
193 9D 0 -0.13957 0.01921 -0.09798 0.20859 0.38632
|
|
194 9D+1 -0.08494 0.37086 0.17691 0.18973 -0.05564
|
|
195 9D-1 0.10396 -0.61151 0.09402 -0.33870 -0.39017
|
|
196 9D+2 -0.06594 0.36762 0.13510 0.16883 0.03146
|
|
197 9D-2 0.03481 -0.22843 0.16267 -0.26747 -0.16667
|
|
198 10F 0 0.11138 0.00248 0.03498 -0.00527 -0.27251
|
|
199 10F+1 0.24508 -0.01258 0.05006 0.01083 0.00074
|
|
200 10F-1 0.19412 0.13641 -0.02411 0.10514 0.14708
|
|
201 10F+2 0.15294 -0.26042 -0.12853 -0.16877 0.10856
|
|
202 10F-2 0.21425 0.09835 -0.13395 0.07420 0.03265
|
|
203 10F+3 -0.02995 -0.00044 0.08923 -0.01980 -0.17379
|
|
204 10F-3 -0.05506 0.09813 0.08121 0.05156 0.06474
|
|
205 6 H 1S -0.06850 0.11858 0.08769 0.03390 -0.06204
|
|
206 2S 1.83023 0.04219 -0.41054 0.63394 -0.39048
|
|
207 3S 3.02853 -0.08201 0.04824 0.67456 -0.62210
|
|
208 4S -0.02896 -0.16360 0.00110 -0.06931 0.07059
|
|
209 5PX 0.06604 0.06423 0.01134 0.05399 0.08581
|
|
210 5PY 0.10143 -0.07102 -0.01684 -0.04936 0.04725
|
|
211 5PZ 0.03092 -0.01026 -0.03035 0.00697 0.10611
|
|
212 6PX -0.51806 0.31518 -0.16107 -0.12157 0.09768
|
|
213 6PY -0.24559 -0.75423 -0.03571 -0.59199 0.53620
|
|
214 6PZ 0.90200 -0.00440 -0.06868 0.02761 -0.06681
|
|
215 7PX -0.32335 0.36128 -0.14799 0.02804 0.25402
|
|
216 7PY -0.16982 -0.40040 -0.02139 -0.34956 0.36839
|
|
217 7PZ 0.79688 -0.03679 0.06921 0.01043 0.09594
|
|
218 8D 0 0.14937 0.01908 -0.01740 0.06837 0.00496
|
|
219 8D+1 -0.17945 0.01208 0.04496 -0.01388 0.04031
|
|
220 8D-1 -0.12984 -0.01102 -0.00764 -0.03425 0.05453
|
|
221 8D+2 -0.00056 0.04855 -0.00043 0.01938 -0.04723
|
|
222 8D-2 0.04725 0.01972 -0.00995 0.03571 0.00969
|
|
223 9D 0 0.13957 -0.01921 -0.09798 -0.20859 0.38632
|
|
224 9D+1 -0.08494 0.37086 -0.17691 0.18973 0.05564
|
|
225 9D-1 0.10396 -0.61151 -0.09402 -0.33870 0.39017
|
|
226 9D+2 0.06594 -0.36762 0.13510 -0.16883 0.03146
|
|
227 9D-2 -0.03481 0.22843 0.16267 0.26747 -0.16667
|
|
228 10F 0 0.11138 0.00248 -0.03498 -0.00527 0.27251
|
|
229 10F+1 -0.24508 0.01258 0.05006 -0.01083 0.00074
|
|
230 10F-1 -0.19412 -0.13641 -0.02411 -0.10514 0.14708
|
|
231 10F+2 0.15294 -0.26042 0.12853 -0.16877 -0.10856
|
|
232 10F-2 0.21425 0.09835 0.13395 0.07420 -0.03265
|
|
233 10F+3 0.02995 0.00044 0.08923 0.01980 -0.17379
|
|
234 10F-3 0.05506 -0.09813 0.08121 -0.05156 0.06474
|
|
171 172 173 174 175
|
|
V V V V V
|
|
Eigenvalues -- 6.78401 6.95606 7.01373 7.02010 7.04727
|
|
1 1 C 1S -0.01944 -0.00783 -0.00717 0.00000 0.00291
|
|
2 2S 0.05370 -0.00818 0.03377 0.00000 -0.05597
|
|
3 3S -0.89119 -1.01070 -1.15250 0.00000 0.16791
|
|
4 4S 8.43930 4.89241 6.94822 0.00000 -2.27803
|
|
5 5S 3.14716 1.04107 2.66501 0.00000 -1.06432
|
|
6 6PX 0.14093 0.06556 -0.05340 0.00000 -0.37433
|
|
7 6PY -0.38506 0.47023 -0.10443 0.00000 0.23155
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.43009 0.00000
|
|
9 7PX -0.37757 -0.13041 0.28022 0.00000 1.00970
|
|
10 7PY 0.55524 -0.58699 0.53598 0.00000 -0.59543
|
|
11 7PZ 0.00000 0.00000 0.00000 1.17724 0.00000
|
|
12 8PX 0.01345 -0.43115 0.05168 0.00000 2.00627
|
|
13 8PY 3.03077 -0.29282 -0.20454 0.00000 0.31227
|
|
14 8PZ 0.00000 0.00000 0.00000 2.61214 0.00000
|
|
15 9PX 0.02526 -0.01529 -0.01063 0.00000 0.10657
|
|
16 9PY 0.02598 -0.01833 -0.26870 0.00000 0.17655
|
|
17 9PZ 0.00000 0.00000 0.00000 0.22188 0.00000
|
|
18 10D 0 0.25642 -0.11652 -0.41598 0.00000 0.03484
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.27990 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.74350 0.00000
|
|
21 10D+2 0.31215 -0.17845 -0.19015 0.00000 0.30517
|
|
22 10D-2 -0.05171 -0.10900 0.58583 0.00000 0.67097
|
|
23 11D 0 -0.48311 0.16856 1.25842 0.00000 0.13204
|
|
24 11D+1 0.00000 0.00000 0.00000 1.14821 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.79968 0.00000
|
|
26 11D+2 -0.20710 0.46052 0.67271 0.00000 -1.25670
|
|
27 11D-2 0.17736 0.28851 -1.00713 0.00000 -0.88653
|
|
28 12D 0 0.27530 0.29700 -0.00082 0.00000 0.00324
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.04287 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.37497 0.00000
|
|
31 12D+2 0.09686 0.53167 0.10897 0.00000 0.18703
|
|
32 12D-2 0.04774 0.07613 -0.21046 0.00000 -0.14507
|
|
33 13F 0 0.00000 0.00000 0.00000 0.29813 0.00000
|
|
34 13F+1 0.30121 0.09468 0.35726 0.00000 -0.12173
|
|
35 13F-1 0.31934 0.31077 0.25855 0.00000 0.40771
|
|
36 13F+2 0.00000 0.00000 0.00000 0.31754 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.50398 0.00000
|
|
38 13F+3 -0.13555 -0.07351 0.19668 0.00000 0.45090
|
|
39 13F-3 0.38458 0.39442 -0.02260 0.00000 -0.04076
|
|
40 14F 0 0.00000 0.00000 0.00000 0.02742 0.00000
|
|
41 14F+1 -0.24545 0.56613 0.67208 0.00000 -0.23977
|
|
42 14F-1 0.11292 -0.09704 -0.21612 0.00000 -0.93704
|
|
43 14F+2 0.00000 0.00000 0.00000 0.12332 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.90773 0.00000
|
|
45 14F+3 -0.22700 -0.28332 -0.06994 0.00000 0.02125
|
|
46 14F-3 0.00221 -0.42355 0.69759 0.00000 0.23861
|
|
47 15G 0 -0.31330 0.19478 0.43003 0.00000 -0.08021
|
|
48 15G+1 0.00000 0.00000 0.00000 0.47143 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.15349 0.00000
|
|
50 15G+2 -0.50664 0.18184 0.41732 0.00000 0.18176
|
|
51 15G-2 0.49003 0.15074 0.33736 0.00000 -0.11178
|
|
52 15G+3 0.00000 0.00000 0.00000 0.37794 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.19973 0.00000
|
|
54 15G+4 -0.31164 0.47483 0.26945 0.00000 -0.59453
|
|
55 15G-4 -0.23011 0.05758 -0.12706 0.00000 0.02838
|
|
56 2 S 1S -0.00234 0.01608 -0.00731 0.00000 0.00465
|
|
57 2S -0.02339 -0.10588 0.09013 0.00000 -0.07700
|
|
58 3S -0.03722 0.19387 -0.07425 0.00000 0.05008
|
|
59 4S -0.26748 1.26345 -0.37343 0.00000 0.41966
|
|
60 5S 1.05998 -0.82721 -0.03062 0.00000 -0.07106
|
|
61 6S -1.57075 -0.50597 -0.24753 0.00000 -0.23747
|
|
62 7PX 0.04193 -0.00143 0.03949 0.00000 0.07978
|
|
63 7PY -0.22266 0.01969 0.06277 0.00000 -0.08444
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00856 0.00000
|
|
65 8PX 0.13401 0.23171 -0.06136 0.00000 0.38666
|
|
66 8PY -0.78319 0.13792 0.23073 0.00000 -0.23071
|
|
67 8PZ 0.00000 0.00000 0.00000 0.07104 0.00000
|
|
68 9PX -0.28303 0.17252 -0.42400 0.00000 -0.40809
|
|
69 9PY 1.52806 0.09107 -0.26901 0.00000 0.63392
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00771 0.00000
|
|
71 10PX 0.13088 -0.36787 1.07380 0.00000 -0.45465
|
|
72 10PY -1.20503 -0.63916 -0.84903 0.00000 -0.22191
|
|
73 10PZ 0.00000 0.00000 0.00000 -0.29841 0.00000
|
|
74 11PX 0.01242 0.07042 0.20484 0.00000 0.00890
|
|
75 11PY -0.52599 -0.15849 -0.18381 0.00000 -0.08420
|
|
76 11PZ 0.00000 0.00000 0.00000 -0.00779 0.00000
|
|
77 12D 0 0.28786 0.22355 -0.13915 0.00000 0.27175
|
|
78 12D+1 0.00000 0.00000 0.00000 0.11172 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 -0.14944 0.00000
|
|
80 12D+2 0.76132 0.18995 0.56206 0.00000 0.18838
|
|
81 12D-2 -0.10610 0.11442 0.11133 0.00000 0.07542
|
|
82 13D 0 -0.09606 0.25738 -0.02510 0.00000 -0.00548
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.03882 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 -0.38897 0.00000
|
|
85 13D+2 -0.29625 0.07966 0.63693 0.00000 -0.23987
|
|
86 13D-2 -0.11462 0.01072 -0.20242 0.00000 -0.36599
|
|
87 14D 0 0.00596 -0.25338 0.15749 0.00000 -0.08459
|
|
88 14D+1 0.00000 0.00000 0.00000 0.04439 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.18449 0.00000
|
|
90 14D+2 -0.00913 0.09936 -0.34250 0.00000 0.01007
|
|
91 14D-2 0.03745 -0.06545 0.14431 0.00000 0.12634
|
|
92 15F 0 0.00000 0.00000 0.00000 0.12145 0.00000
|
|
93 15F+1 0.02470 0.11987 -0.17180 0.00000 0.04326
|
|
94 15F-1 0.21230 0.13669 -0.01021 0.00000 0.16464
|
|
95 15F+2 0.00000 0.00000 0.00000 0.21561 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 -0.01573 0.00000
|
|
97 15F+3 0.10359 -0.21645 0.28321 0.00000 0.08062
|
|
98 15F-3 0.26671 0.32729 0.10450 0.00000 0.23423
|
|
99 16F 0 0.00000 0.00000 0.00000 0.01123 0.00000
|
|
100 16F+1 0.02870 -0.13913 0.08474 0.00000 0.03983
|
|
101 16F-1 -0.09587 0.08106 0.05501 0.00000 -0.08014
|
|
102 16F+2 0.00000 0.00000 0.00000 0.11879 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 -0.05699 0.00000
|
|
104 16F+3 -0.04279 0.12406 -0.04801 0.00000 0.05945
|
|
105 16F-3 -0.17151 -0.00294 0.16830 0.00000 -0.13159
|
|
106 17G 0 -0.02608 -0.01578 0.02007 0.00000 -0.02746
|
|
107 17G+1 0.00000 0.00000 0.00000 -0.02023 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.15625 0.00000
|
|
109 17G+2 -0.00577 -0.19091 -0.01610 0.00000 -0.02765
|
|
110 17G-2 0.08164 0.01768 0.01676 0.00000 0.04981
|
|
111 17G+3 0.00000 0.00000 0.00000 0.09961 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.12053 0.00000
|
|
113 17G+4 -0.06671 -0.21505 -0.09241 0.00000 -0.08614
|
|
114 17G-4 -0.03564 0.02739 0.13766 0.00000 0.08884
|
|
115 3 H 1S 0.06186 0.01759 0.06004 0.00000 0.04123
|
|
116 2S -0.11664 0.24047 -0.19083 0.00000 -0.06170
|
|
117 3S -0.05463 0.11768 -1.18841 0.00000 0.59101
|
|
118 4S -0.04691 -0.12394 -0.12420 0.00000 -0.01264
|
|
119 5PX 0.00438 0.27262 -0.19108 0.00000 0.09034
|
|
120 5PY 0.03966 -0.02881 0.00105 0.00000 0.11717
|
|
121 5PZ 0.00000 0.00000 0.00000 -0.07715 0.00000
|
|
122 6PX -0.07103 -0.30764 0.25556 0.00000 -0.17976
|
|
123 6PY -0.00351 0.04870 -0.03744 0.00000 -0.09886
|
|
124 6PZ 0.00000 0.00000 0.00000 0.02498 0.00000
|
|
125 7PX 0.01505 0.24288 0.23439 0.00000 -0.21973
|
|
126 7PY 0.08590 -0.10754 -0.28752 0.00000 0.10887
|
|
127 7PZ 0.00000 0.00000 0.00000 -0.12276 0.00000
|
|
128 8D 0 -0.01198 0.09334 -0.04053 0.00000 -0.01602
|
|
129 8D+1 0.00000 0.00000 0.00000 0.02407 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 0.00550 0.00000
|
|
131 8D+2 -0.02983 -0.06533 0.09053 0.00000 -0.09722
|
|
132 8D-2 0.00717 0.02576 -0.01019 0.00000 -0.04426
|
|
133 9D 0 -0.07176 0.16815 -0.04658 0.00000 -0.04246
|
|
134 9D+1 0.00000 0.00000 0.00000 0.08665 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 -0.01851 0.00000
|
|
136 9D+2 0.03828 -0.14640 0.16037 0.00000 0.03425
|
|
137 9D-2 -0.09130 0.03371 0.05993 0.00000 -0.07058
|
|
138 10F 0 0.00000 0.00000 0.00000 0.04761 0.00000
|
|
139 10F+1 0.04240 -0.56565 0.30018 0.00000 -0.11489
|
|
140 10F-1 -0.08243 0.06128 -0.03853 0.00000 -0.08707
|
|
141 10F+2 0.00000 0.00000 0.00000 -0.11449 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 0.05701 0.00000
|
|
143 10F+3 0.01162 0.30922 -0.47210 0.00000 0.23581
|
|
144 10F-3 0.05723 -0.08179 0.11231 0.00000 0.03626
|
|
145 4 H 1S -0.18024 -0.02076 0.00721 0.00000 0.25344
|
|
146 2S -0.17777 -0.39179 -1.01091 0.00000 -0.05423
|
|
147 3S -3.17985 -1.68851 -1.72172 0.00000 3.32804
|
|
148 4S -0.11651 -0.00623 -0.13923 0.00000 0.01049
|
|
149 5PX 0.34145 0.16105 0.05638 0.00000 -0.39470
|
|
150 5PY -0.03153 -0.02233 -0.13810 0.00000 0.10630
|
|
151 5PZ 0.00000 0.00000 0.00000 0.11188 0.00000
|
|
152 6PX -1.10375 -0.38734 -0.65891 0.00000 1.00970
|
|
153 6PY -0.01516 0.60370 0.00956 0.00000 -1.01705
|
|
154 6PZ 0.00000 0.00000 0.00000 -0.23571 0.00000
|
|
155 7PX -1.24160 -0.46424 -0.49054 0.00000 1.22963
|
|
156 7PY -0.01042 0.58368 -0.04156 0.00000 -0.99036
|
|
157 7PZ 0.00000 0.00000 0.00000 -0.13063 0.00000
|
|
158 8D 0 -0.05788 0.01587 0.04784 0.00000 0.00371
|
|
159 8D+1 0.00000 0.00000 0.00000 0.08691 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 0.01822 0.00000
|
|
161 8D+2 0.04183 -0.04637 -0.06961 0.00000 0.00329
|
|
162 8D-2 0.05340 -0.04764 0.06173 0.00000 0.14170
|
|
163 9D 0 0.22386 0.14185 0.01081 0.00000 -0.36974
|
|
164 9D+1 0.00000 0.00000 0.00000 -0.06805 0.00000
|
|
165 9D-1 0.00000 0.00000 0.00000 -0.13958 0.00000
|
|
166 9D+2 -0.56870 0.16082 -0.19848 0.00000 0.07556
|
|
167 9D-2 -0.05546 0.49324 -0.19568 0.00000 -1.05407
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00604 0.00000
|
|
169 10F+1 0.02358 0.10264 0.10137 0.00000 0.02205
|
|
170 10F-1 0.12326 0.19037 0.29874 0.00000 0.16222
|
|
171 10F+2 0.00000 0.00000 0.00000 0.03535 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 -0.16554 0.00000
|
|
173 10F+3 0.04516 0.10667 -0.04243 0.00000 0.00272
|
|
174 10F-3 0.12402 0.05543 0.06500 0.00000 -0.11809
|
|
175 5 H 1S -0.08431 0.03291 -0.10857 -0.20445 -0.02790
|
|
176 2S -0.24390 -0.40398 -0.39622 0.27423 0.54242
|
|
177 3S -3.24459 -1.20788 -2.59499 -2.45412 -0.26253
|
|
178 4S -0.16366 -0.05152 -0.15000 0.06536 0.10354
|
|
179 5PX -0.15853 -0.05675 -0.06258 -0.19093 0.01364
|
|
180 5PY -0.01864 -0.03940 -0.07329 -0.12086 -0.00870
|
|
181 5PZ -0.24680 -0.08494 -0.22291 -0.26471 -0.09142
|
|
182 6PX 0.48696 0.15233 0.33721 0.36691 -0.18869
|
|
183 6PY -0.28331 0.36101 0.79466 0.87401 0.05923
|
|
184 6PZ 0.89846 0.23284 0.56092 0.53549 0.02198
|
|
185 7PX 0.60458 0.15726 0.41327 0.44658 -0.02071
|
|
186 7PY -0.04466 0.40749 0.84469 0.83915 0.06663
|
|
187 7PZ 1.07890 0.25125 0.65619 0.71403 0.23096
|
|
188 8D 0 0.04477 -0.04168 -0.03052 -0.02074 0.08314
|
|
189 8D+1 0.06272 -0.04719 -0.04977 0.03693 0.01958
|
|
190 8D-1 -0.04395 0.01722 0.03752 0.12716 0.06016
|
|
191 8D+2 0.02496 0.00694 -0.02233 -0.00108 -0.01928
|
|
192 8D-2 -0.04221 0.00616 0.04543 0.05971 0.02818
|
|
193 9D 0 -0.49166 0.08383 0.17433 0.01109 -0.08823
|
|
194 9D+1 -0.37581 -0.03111 -0.14767 -0.19195 -0.04442
|
|
195 9D-1 0.23148 -0.18793 -0.56207 -0.74993 -0.02016
|
|
196 9D+2 -0.26750 0.16045 0.19751 0.26197 0.10746
|
|
197 9D-2 0.12986 -0.09281 -0.43946 -0.30331 -0.10788
|
|
198 10F 0 -0.00059 -0.03686 -0.08158 0.00487 -0.01398
|
|
199 10F+1 -0.01299 0.10949 0.02722 -0.04582 -0.02107
|
|
200 10F-1 0.05654 0.02753 0.06779 0.04090 -0.21029
|
|
201 10F+2 -0.04664 -0.07819 -0.02947 -0.01668 -0.03298
|
|
202 10F-2 -0.09969 -0.17069 0.02282 0.11122 0.10257
|
|
203 10F+3 -0.03102 -0.09455 -0.10023 0.03769 0.05338
|
|
204 10F-3 0.10126 0.14749 0.18132 -0.21559 -0.14813
|
|
205 6 H 1S -0.08431 0.03291 -0.10857 0.20445 -0.02790
|
|
206 2S -0.24390 -0.40398 -0.39622 -0.27423 0.54242
|
|
207 3S -3.24459 -1.20788 -2.59499 2.45412 -0.26253
|
|
208 4S -0.16366 -0.05152 -0.15000 -0.06536 0.10354
|
|
209 5PX -0.15853 -0.05675 -0.06258 0.19093 0.01364
|
|
210 5PY -0.01864 -0.03940 -0.07329 0.12086 -0.00870
|
|
211 5PZ 0.24680 0.08494 0.22291 -0.26471 0.09142
|
|
212 6PX 0.48696 0.15233 0.33721 -0.36691 -0.18869
|
|
213 6PY -0.28331 0.36101 0.79466 -0.87401 0.05923
|
|
214 6PZ -0.89846 -0.23284 -0.56092 0.53549 -0.02198
|
|
215 7PX 0.60458 0.15726 0.41327 -0.44658 -0.02071
|
|
216 7PY -0.04466 0.40749 0.84469 -0.83915 0.06663
|
|
217 7PZ -1.07890 -0.25125 -0.65619 0.71403 -0.23096
|
|
218 8D 0 0.04477 -0.04168 -0.03052 0.02074 0.08314
|
|
219 8D+1 -0.06272 0.04719 0.04977 0.03693 -0.01958
|
|
220 8D-1 0.04395 -0.01722 -0.03752 0.12716 -0.06016
|
|
221 8D+2 0.02496 0.00694 -0.02233 0.00108 -0.01928
|
|
222 8D-2 -0.04221 0.00616 0.04543 -0.05971 0.02818
|
|
223 9D 0 -0.49166 0.08383 0.17433 -0.01109 -0.08823
|
|
224 9D+1 0.37581 0.03111 0.14767 -0.19195 0.04442
|
|
225 9D-1 -0.23148 0.18793 0.56207 -0.74993 0.02016
|
|
226 9D+2 -0.26750 0.16045 0.19751 -0.26197 0.10746
|
|
227 9D-2 0.12986 -0.09281 -0.43946 0.30331 -0.10788
|
|
228 10F 0 0.00059 0.03686 0.08158 0.00487 0.01398
|
|
229 10F+1 -0.01299 0.10949 0.02722 0.04582 -0.02107
|
|
230 10F-1 0.05654 0.02753 0.06779 -0.04090 -0.21029
|
|
231 10F+2 0.04664 0.07819 0.02947 -0.01668 0.03298
|
|
232 10F-2 0.09969 0.17069 -0.02282 0.11122 -0.10257
|
|
233 10F+3 -0.03102 -0.09455 -0.10023 -0.03769 0.05338
|
|
234 10F-3 0.10126 0.14749 0.18132 0.21559 -0.14813
|
|
176 177 178 179 180
|
|
V V V V V
|
|
Eigenvalues -- 7.16829 7.17414 7.23570 7.23980 7.34226
|
|
1 1 C 1S 0.00053 0.00000 0.00000 -0.00153 -0.02378
|
|
2 2S 0.09534 0.00000 0.00000 -0.03954 0.06745
|
|
3 3S 0.06653 0.00000 0.00000 -0.50753 0.44705
|
|
4 4S 2.68944 0.00000 0.00000 1.53532 0.90929
|
|
5 5S 2.15495 0.00000 0.00000 0.62622 0.13881
|
|
6 6PX -0.35439 0.00000 0.00000 -0.59953 -0.23705
|
|
7 6PY -0.70247 0.00000 0.00000 0.23566 0.00187
|
|
8 6PZ 0.00000 -0.65479 0.16448 0.00000 0.00000
|
|
9 7PX 0.83657 0.00000 0.00000 1.51380 0.72069
|
|
10 7PY 1.48716 0.00000 0.00000 -0.37182 0.00901
|
|
11 7PZ 0.00000 1.56731 -0.42186 0.00000 0.00000
|
|
12 8PX 1.96450 0.00000 0.00000 2.28218 -0.27833
|
|
13 8PY 0.51931 0.00000 0.00000 -0.40255 1.52280
|
|
14 8PZ 0.00000 2.75357 -0.88955 0.00000 0.00000
|
|
15 9PX 0.37443 0.00000 0.00000 0.69873 -0.22027
|
|
16 9PY -0.39601 0.00000 0.00000 -0.05988 0.35902
|
|
17 9PZ 0.00000 0.64367 -0.23400 0.00000 0.00000
|
|
18 10D 0 0.01999 0.00000 0.00000 0.57741 0.01768
|
|
19 10D+1 0.00000 0.83942 -0.03609 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.70566 0.00816 0.00000 0.00000
|
|
21 10D+2 -0.36120 0.00000 0.00000 -0.19660 -0.30941
|
|
22 10D-2 -0.14594 0.00000 0.00000 -0.61594 -0.32173
|
|
23 11D 0 0.67561 0.00000 0.00000 -0.90360 0.00708
|
|
24 11D+1 0.00000 -1.36089 -0.11184 0.00000 0.00000
|
|
25 11D-1 0.00000 1.64578 -0.16202 0.00000 0.00000
|
|
26 11D+2 1.18013 0.00000 0.00000 -0.01189 0.51235
|
|
27 11D-2 0.59606 0.00000 0.00000 1.35835 0.51869
|
|
28 12D 0 -0.46701 0.00000 0.00000 -0.37019 0.03224
|
|
29 12D+1 0.00000 -0.49376 0.12164 0.00000 0.00000
|
|
30 12D-1 0.00000 0.78391 -0.23504 0.00000 0.00000
|
|
31 12D+2 -0.36969 0.00000 0.00000 0.34281 0.38128
|
|
32 12D-2 0.21318 0.00000 0.00000 0.86573 0.64839
|
|
33 13F 0 0.00000 -0.14614 -0.00263 0.00000 0.00000
|
|
34 13F+1 0.28172 0.00000 0.00000 -0.09070 0.03968
|
|
35 13F-1 -0.10571 0.00000 0.00000 0.32598 0.12222
|
|
36 13F+2 0.00000 -0.21781 0.04340 0.00000 0.00000
|
|
37 13F-2 0.00000 0.15658 -0.09127 0.00000 0.00000
|
|
38 13F+3 0.00300 0.00000 0.00000 -0.18874 -0.13744
|
|
39 13F-3 -0.49122 0.00000 0.00000 0.04576 -0.00916
|
|
40 14F 0 0.00000 0.13213 -0.01282 0.00000 0.00000
|
|
41 14F+1 0.13225 0.00000 0.00000 0.30358 0.18398
|
|
42 14F-1 0.24061 0.00000 0.00000 -0.75409 -0.31340
|
|
43 14F+2 0.00000 0.30020 -0.12142 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.62081 0.12272 0.00000 0.00000
|
|
45 14F+3 -0.19013 0.00000 0.00000 0.21020 0.54714
|
|
46 14F-3 0.90993 0.00000 0.00000 0.22904 0.16864
|
|
47 15G 0 -0.06939 0.00000 0.00000 -0.27952 -0.04975
|
|
48 15G+1 0.00000 0.44347 -0.10743 0.00000 0.00000
|
|
49 15G-1 0.00000 0.16213 0.03146 0.00000 0.00000
|
|
50 15G+2 0.32901 0.00000 0.00000 0.29348 0.01757
|
|
51 15G-2 0.38293 0.00000 0.00000 0.02703 0.05657
|
|
52 15G+3 0.00000 -0.29073 -0.02005 0.00000 0.00000
|
|
53 15G-3 0.00000 0.12054 -0.09040 0.00000 0.00000
|
|
54 15G+4 0.09212 0.00000 0.00000 -0.04785 -0.08271
|
|
55 15G-4 0.03427 0.00000 0.00000 0.15547 -0.10977
|
|
56 2 S 1S 0.00325 0.00000 0.00000 -0.00200 -0.00558
|
|
57 2S 0.01377 0.00000 0.00000 0.00500 0.03881
|
|
58 3S 0.03977 0.00000 0.00000 -0.01940 -0.07538
|
|
59 4S 0.28410 0.00000 0.00000 -0.04691 -0.67174
|
|
60 5S -0.96521 0.00000 0.00000 0.23977 0.71656
|
|
61 6S -0.15567 0.00000 0.00000 -0.14924 0.97694
|
|
62 7PX -0.02790 0.00000 0.00000 0.07794 0.07002
|
|
63 7PY 0.11549 0.00000 0.00000 -0.09432 0.12709
|
|
64 7PZ 0.00000 0.00368 -0.16627 0.00000 0.00000
|
|
65 8PX 0.09011 0.00000 0.00000 0.13438 0.14920
|
|
66 8PY 0.22266 0.00000 0.00000 -0.22737 0.40903
|
|
67 8PZ 0.00000 0.00413 -0.56257 0.00000 0.00000
|
|
68 9PX 0.35968 0.00000 0.00000 -0.72739 -0.60150
|
|
69 9PY -1.02192 0.00000 0.00000 0.76924 -0.83001
|
|
70 9PZ 0.00000 -0.10951 0.91397 0.00000 0.00000
|
|
71 10PX -0.72710 0.00000 0.00000 1.53085 0.94934
|
|
72 10PY 0.79715 0.00000 0.00000 -0.99404 0.95363
|
|
73 10PZ 0.00000 0.42523 -0.07376 0.00000 0.00000
|
|
74 11PX 0.00516 0.00000 0.00000 0.05839 0.16570
|
|
75 11PY 0.02061 0.00000 0.00000 -0.08038 0.10094
|
|
76 11PZ 0.00000 -0.08243 0.17482 0.00000 0.00000
|
|
77 12D 0 -0.08185 0.00000 0.00000 0.06835 -0.27318
|
|
78 12D+1 0.00000 0.08314 0.07876 0.00000 0.00000
|
|
79 12D-1 0.00000 0.21104 -0.07433 0.00000 0.00000
|
|
80 12D+2 -0.79598 0.00000 0.00000 0.79416 -0.19035
|
|
81 12D-2 0.16733 0.00000 0.00000 0.49074 0.60046
|
|
82 13D 0 0.00736 0.00000 0.00000 -0.03106 -0.20079
|
|
83 13D+1 0.00000 0.04954 0.71855 0.00000 0.00000
|
|
84 13D-1 0.00000 0.17229 -0.11201 0.00000 0.00000
|
|
85 13D+2 -0.11873 0.00000 0.00000 0.44536 -0.45281
|
|
86 13D-2 -0.03584 0.00000 0.00000 0.34557 -0.44308
|
|
87 14D 0 0.01218 0.00000 0.00000 0.04070 0.11020
|
|
88 14D+1 0.00000 0.00597 -0.11248 0.00000 0.00000
|
|
89 14D-1 0.00000 -0.10022 0.02750 0.00000 0.00000
|
|
90 14D+2 0.41516 0.00000 0.00000 -0.34538 0.05984
|
|
91 14D-2 -0.01032 0.00000 0.00000 -0.08880 -0.00987
|
|
92 15F 0 0.00000 -0.20749 -0.06960 0.00000 0.00000
|
|
93 15F+1 0.19637 0.00000 0.00000 -0.29138 -0.22155
|
|
94 15F-1 -0.33578 0.00000 0.00000 0.17272 -0.12088
|
|
95 15F+2 0.00000 -0.21371 0.18244 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00918 -0.08288 0.00000 0.00000
|
|
97 15F+3 -0.18649 0.00000 0.00000 -0.11299 -0.56185
|
|
98 15F-3 -0.34826 0.00000 0.00000 0.43206 -0.18166
|
|
99 16F 0 0.00000 -0.02376 -0.33896 0.00000 0.00000
|
|
100 16F+1 -0.08099 0.00000 0.00000 0.06777 0.05425
|
|
101 16F-1 0.03176 0.00000 0.00000 -0.06350 0.10103
|
|
102 16F+2 0.00000 0.08393 0.39663 0.00000 0.00000
|
|
103 16F-2 0.00000 -0.04794 -0.08084 0.00000 0.00000
|
|
104 16F+3 0.23594 0.00000 0.00000 0.00868 -0.18565
|
|
105 16F-3 0.11609 0.00000 0.00000 0.15954 -0.53000
|
|
106 17G 0 0.08233 0.00000 0.00000 0.01018 0.08128
|
|
107 17G+1 0.00000 -0.03533 -0.31023 0.00000 0.00000
|
|
108 17G-1 0.00000 -0.09600 0.05377 0.00000 0.00000
|
|
109 17G+2 0.17595 0.00000 0.00000 -0.12344 0.05488
|
|
110 17G-2 0.00826 0.00000 0.00000 -0.12178 0.03690
|
|
111 17G+3 0.00000 0.06576 0.26660 0.00000 0.00000
|
|
112 17G-3 0.00000 -0.11219 -0.10577 0.00000 0.00000
|
|
113 17G+4 0.27289 0.00000 0.00000 -0.11884 -0.21316
|
|
114 17G-4 0.04578 0.00000 0.00000 0.07006 -0.53784
|
|
115 3 H 1S -0.02310 0.00000 0.00000 0.08618 0.11223
|
|
116 2S 0.20387 0.00000 0.00000 -0.15460 -0.12329
|
|
117 3S 0.54455 0.00000 0.00000 -1.02293 -0.17869
|
|
118 4S -0.18075 0.00000 0.00000 -0.10241 -0.02140
|
|
119 5PX 0.19202 0.00000 0.00000 -0.13554 0.07648
|
|
120 5PY -0.01112 0.00000 0.00000 -0.29480 0.61029
|
|
121 5PZ 0.00000 -0.09675 -0.73493 0.00000 0.00000
|
|
122 6PX -0.16263 0.00000 0.00000 0.13968 -0.03137
|
|
123 6PY 0.05287 0.00000 0.00000 0.15423 -0.29637
|
|
124 6PZ 0.00000 0.04890 0.37426 0.00000 0.00000
|
|
125 7PX 0.03898 0.00000 0.00000 0.19100 0.05256
|
|
126 7PY -0.22869 0.00000 0.00000 -0.62014 0.54826
|
|
127 7PZ 0.00000 -0.12246 -0.75769 0.00000 0.00000
|
|
128 8D 0 0.07166 0.00000 0.00000 -0.00784 -0.00337
|
|
129 8D+1 0.00000 0.03255 0.17646 0.00000 0.00000
|
|
130 8D-1 0.00000 -0.02122 -0.01203 0.00000 0.00000
|
|
131 8D+2 -0.00239 0.00000 0.00000 0.07193 0.02177
|
|
132 8D-2 0.04045 0.00000 0.00000 0.04706 -0.14376
|
|
133 9D 0 0.08226 0.00000 0.00000 0.00338 0.02577
|
|
134 9D+1 0.00000 0.09772 0.67403 0.00000 0.00000
|
|
135 9D-1 0.00000 -0.00431 -0.07460 0.00000 0.00000
|
|
136 9D+2 -0.17904 0.00000 0.00000 0.23492 -0.04167
|
|
137 9D-2 0.13817 0.00000 0.00000 0.24786 -0.65490
|
|
138 10F 0 0.00000 0.09934 0.59498 0.00000 0.00000
|
|
139 10F+1 -0.15687 0.00000 0.00000 0.08363 -0.03383
|
|
140 10F-1 0.09881 0.00000 0.00000 0.05442 -0.22154
|
|
141 10F+2 0.00000 -0.09681 -0.75261 0.00000 0.00000
|
|
142 10F-2 0.00000 0.01140 0.16826 0.00000 0.00000
|
|
143 10F+3 0.39183 0.00000 0.00000 -0.44560 0.12746
|
|
144 10F-3 -0.27244 0.00000 0.00000 -0.15171 0.91637
|
|
145 4 H 1S 0.02467 0.00000 0.00000 0.27213 0.11272
|
|
146 2S -0.48179 0.00000 0.00000 -0.39635 -0.28620
|
|
147 3S 0.63541 0.00000 0.00000 2.60923 -0.22164
|
|
148 4S 0.00262 0.00000 0.00000 0.26258 -0.18549
|
|
149 5PX -0.11189 0.00000 0.00000 -0.15684 -0.05881
|
|
150 5PY 0.06582 0.00000 0.00000 0.19240 0.02496
|
|
151 5PZ 0.00000 -0.16805 -0.02913 0.00000 0.00000
|
|
152 6PX 0.03010 0.00000 0.00000 0.69191 -0.00916
|
|
153 6PY -0.06771 0.00000 0.00000 -0.22229 -0.15895
|
|
154 6PZ 0.00000 -0.68427 0.13573 0.00000 0.00000
|
|
155 7PX 0.36362 0.00000 0.00000 1.21550 -0.06113
|
|
156 7PY 0.01527 0.00000 0.00000 -0.00845 0.02642
|
|
157 7PZ 0.00000 -1.09663 0.21425 0.00000 0.00000
|
|
158 8D 0 0.06034 0.00000 0.00000 0.08975 0.06156
|
|
159 8D+1 0.00000 0.10881 -0.00453 0.00000 0.00000
|
|
160 8D-1 0.00000 -0.05567 -0.01235 0.00000 0.00000
|
|
161 8D+2 -0.05802 0.00000 0.00000 -0.04734 -0.00897
|
|
162 8D-2 0.02991 0.00000 0.00000 -0.02350 0.03928
|
|
163 9D 0 -0.16655 0.00000 0.00000 -0.19923 0.00885
|
|
164 9D+1 0.00000 -1.01213 0.12343 0.00000 0.00000
|
|
165 9D-1 0.00000 0.19554 0.01252 0.00000 0.00000
|
|
166 9D+2 0.10753 0.00000 0.00000 0.59691 0.03622
|
|
167 9D-2 0.09523 0.00000 0.00000 -0.10456 -0.12960
|
|
168 10F 0 0.00000 0.02734 0.01671 0.00000 0.00000
|
|
169 10F+1 -0.06150 0.00000 0.00000 0.07190 0.11309
|
|
170 10F-1 0.16014 0.00000 0.00000 0.18401 0.04010
|
|
171 10F+2 0.00000 -0.21692 0.03134 0.00000 0.00000
|
|
172 10F-2 0.00000 -0.01378 0.07051 0.00000 0.00000
|
|
173 10F+3 -0.08687 0.00000 0.00000 0.17504 -0.00542
|
|
174 10F-3 0.27674 0.00000 0.00000 -0.04960 -0.05788
|
|
175 5 H 1S -0.21224 -0.22268 0.07377 -0.08201 -0.06215
|
|
176 2S -0.25558 0.20120 -0.07547 0.22333 0.05571
|
|
177 3S -2.60947 -2.57308 0.99637 -1.73964 -1.08015
|
|
178 4S -0.16377 -0.16154 0.08803 -0.17591 -0.06157
|
|
179 5PX -0.08365 0.00712 -0.00684 -0.14981 -0.09936
|
|
180 5PY -0.14533 -0.19947 0.07509 -0.07883 -0.08880
|
|
181 5PZ -0.14781 -0.20529 0.07402 -0.03630 0.01357
|
|
182 6PX 0.14636 0.58366 -0.07041 -0.26036 0.02339
|
|
183 6PY 0.44046 0.27696 -0.17713 0.18727 0.16884
|
|
184 6PZ 0.85948 0.45396 -0.19323 0.47679 0.22117
|
|
185 7PX 0.09636 0.98416 -0.28043 -0.47338 0.04010
|
|
186 7PY 0.43638 0.12828 -0.12730 0.20578 0.10198
|
|
187 7PZ 1.04281 0.64979 -0.33949 1.03835 0.54272
|
|
188 8D 0 0.02775 -0.00474 0.00301 0.07261 0.00851
|
|
189 8D+1 -0.03038 0.10458 -0.01583 0.01435 -0.01446
|
|
190 8D-1 0.00555 -0.01480 0.00141 0.03825 -0.03708
|
|
191 8D+2 -0.03274 -0.02080 0.00040 -0.04520 -0.01233
|
|
192 8D-2 -0.02656 0.01592 -0.00703 -0.02613 -0.01534
|
|
193 9D 0 -0.42934 -0.01275 0.06971 -0.65279 -0.25762
|
|
194 9D+1 -0.03643 -0.61025 0.10585 0.16855 -0.01161
|
|
195 9D-1 -0.40775 -0.02093 0.10344 -0.15595 -0.11973
|
|
196 9D+2 0.08904 -0.36042 0.01019 0.28177 0.02278
|
|
197 9D-2 -0.15050 -0.18092 0.06908 0.11348 -0.02061
|
|
198 10F 0 0.06534 0.00283 -0.03843 0.09479 0.08692
|
|
199 10F+1 -0.03613 0.03620 -0.00050 0.00457 0.02141
|
|
200 10F-1 0.12971 -0.03422 0.03732 -0.08138 0.08120
|
|
201 10F+2 0.03641 0.08209 -0.00906 -0.01087 0.08538
|
|
202 10F-2 0.14859 0.10297 -0.03157 0.01547 0.02233
|
|
203 10F+3 0.01476 0.11675 0.01450 -0.09977 -0.02085
|
|
204 10F-3 0.08673 -0.06897 0.02074 -0.07032 0.02185
|
|
205 6 H 1S -0.21224 0.22268 -0.07377 -0.08201 -0.06215
|
|
206 2S -0.25558 -0.20120 0.07547 0.22333 0.05571
|
|
207 3S -2.60947 2.57308 -0.99637 -1.73964 -1.08015
|
|
208 4S -0.16377 0.16154 -0.08803 -0.17591 -0.06157
|
|
209 5PX -0.08365 -0.00712 0.00684 -0.14981 -0.09936
|
|
210 5PY -0.14533 0.19947 -0.07509 -0.07883 -0.08880
|
|
211 5PZ 0.14781 -0.20529 0.07402 0.03630 -0.01357
|
|
212 6PX 0.14636 -0.58366 0.07041 -0.26036 0.02339
|
|
213 6PY 0.44046 -0.27696 0.17713 0.18727 0.16884
|
|
214 6PZ -0.85948 0.45396 -0.19323 -0.47679 -0.22117
|
|
215 7PX 0.09636 -0.98416 0.28043 -0.47338 0.04010
|
|
216 7PY 0.43638 -0.12828 0.12730 0.20578 0.10198
|
|
217 7PZ -1.04281 0.64979 -0.33949 -1.03835 -0.54272
|
|
218 8D 0 0.02775 0.00474 -0.00301 0.07261 0.00851
|
|
219 8D+1 0.03038 0.10458 -0.01583 -0.01435 0.01446
|
|
220 8D-1 -0.00555 -0.01480 0.00141 -0.03825 0.03708
|
|
221 8D+2 -0.03274 0.02080 -0.00040 -0.04520 -0.01233
|
|
222 8D-2 -0.02656 -0.01592 0.00703 -0.02613 -0.01534
|
|
223 9D 0 -0.42934 0.01275 -0.06971 -0.65279 -0.25762
|
|
224 9D+1 0.03643 -0.61025 0.10585 -0.16855 0.01161
|
|
225 9D-1 0.40775 -0.02093 0.10344 0.15595 0.11973
|
|
226 9D+2 0.08904 0.36042 -0.01019 0.28177 0.02278
|
|
227 9D-2 -0.15050 0.18092 -0.06908 0.11348 -0.02061
|
|
228 10F 0 -0.06534 0.00283 -0.03843 -0.09479 -0.08692
|
|
229 10F+1 -0.03613 -0.03620 0.00050 0.00457 0.02141
|
|
230 10F-1 0.12971 0.03422 -0.03732 -0.08138 0.08120
|
|
231 10F+2 -0.03641 0.08209 -0.00906 0.01087 -0.08538
|
|
232 10F-2 -0.14859 0.10297 -0.03157 -0.01547 -0.02233
|
|
233 10F+3 0.01476 -0.11675 -0.01450 -0.09977 -0.02085
|
|
234 10F-3 0.08673 0.06897 -0.02074 -0.07032 0.02185
|
|
181 182 183 184 185
|
|
V V V V V
|
|
Eigenvalues -- 7.37281 7.58968 7.62169 7.63032 7.72873
|
|
1 1 C 1S 0.00000 0.08293 0.03775 0.00000 -0.00794
|
|
2 2S 0.00000 -0.25446 -0.11483 0.00000 0.00829
|
|
3 3S 0.00000 -3.04914 -1.25004 0.00000 0.12518
|
|
4 4S 0.00000 4.16558 1.07293 0.00000 -0.30426
|
|
5 5S 0.00000 1.36686 0.19967 0.00000 -0.25051
|
|
6 6PX 0.00000 0.01761 -0.04309 0.00000 0.08806
|
|
7 6PY 0.00000 -0.34547 -0.11376 0.00000 0.05017
|
|
8 6PZ 0.04737 0.00000 0.00000 -0.04250 0.00000
|
|
9 7PX 0.00000 0.14092 -0.13665 0.00000 -0.27400
|
|
10 7PY 0.00000 0.71427 0.19943 0.00000 -0.19298
|
|
11 7PZ -0.12604 0.00000 0.00000 -0.21653 0.00000
|
|
12 8PX 0.00000 -0.88369 1.16109 0.00000 -0.01474
|
|
13 8PY 0.00000 -2.34533 -1.07429 0.00000 0.45722
|
|
14 8PZ -0.36792 0.00000 0.00000 1.26549 0.00000
|
|
15 9PX 0.00000 -0.05341 -0.00871 0.00000 -0.51489
|
|
16 9PY 0.00000 -0.42144 -0.19657 0.00000 -0.00431
|
|
17 9PZ -0.05199 0.00000 0.00000 -0.01160 0.00000
|
|
18 10D 0 0.00000 0.35001 -0.18558 0.00000 0.09360
|
|
19 10D+1 -0.03005 0.00000 0.00000 -0.33075 0.00000
|
|
20 10D-1 0.02611 0.00000 0.00000 -0.41615 0.00000
|
|
21 10D+2 0.00000 0.27602 0.37347 0.00000 -0.15157
|
|
22 10D-2 0.00000 0.08569 -0.32604 0.00000 -0.26128
|
|
23 11D 0 0.00000 -0.84533 0.35900 0.00000 0.10812
|
|
24 11D+1 0.01645 0.00000 0.00000 0.72276 0.00000
|
|
25 11D-1 -0.09431 0.00000 0.00000 0.81332 0.00000
|
|
26 11D+2 0.00000 -0.75788 -0.87800 0.00000 0.11146
|
|
27 11D-2 0.00000 -0.27211 0.62283 0.00000 0.02054
|
|
28 12D 0 0.00000 -0.58372 0.24402 0.00000 0.16877
|
|
29 12D+1 -0.01668 0.00000 0.00000 0.48857 0.00000
|
|
30 12D-1 -0.08777 0.00000 0.00000 0.32408 0.00000
|
|
31 12D+2 0.00000 -0.47644 -0.55907 0.00000 0.19589
|
|
32 12D-2 0.00000 -0.00868 0.26873 0.00000 -0.41891
|
|
33 13F 0 0.02050 0.00000 0.00000 0.10860 0.00000
|
|
34 13F+1 0.00000 -0.01843 0.00929 0.00000 0.05452
|
|
35 13F-1 0.00000 -0.32555 0.05821 0.00000 0.12932
|
|
36 13F+2 -0.01081 0.00000 0.00000 0.12994 0.00000
|
|
37 13F-2 -0.01487 0.00000 0.00000 0.26353 0.00000
|
|
38 13F+3 0.00000 -0.07685 0.21744 0.00000 0.13195
|
|
39 13F-3 0.00000 -0.27915 -0.23325 0.00000 -0.11999
|
|
40 14F 0 -0.56873 0.00000 0.00000 -0.06449 0.00000
|
|
41 14F+1 0.00000 0.56992 0.14910 0.00000 0.02665
|
|
42 14F-1 0.00000 0.21390 0.90224 0.00000 -0.07957
|
|
43 14F+2 0.38341 0.00000 0.00000 -0.16318 0.00000
|
|
44 14F-2 0.09917 0.00000 0.00000 0.94199 0.00000
|
|
45 14F+3 0.00000 -0.01984 0.03862 0.00000 -0.34822
|
|
46 14F-3 0.00000 0.83046 -0.30988 0.00000 -0.22380
|
|
47 15G 0 0.00000 0.12213 -0.02971 0.00000 -0.44893
|
|
48 15G+1 -0.00589 0.00000 0.00000 -0.44805 0.00000
|
|
49 15G-1 -0.73255 0.00000 0.00000 0.21849 0.00000
|
|
50 15G+2 0.00000 0.25286 -0.35114 0.00000 0.07957
|
|
51 15G-2 0.00000 0.02022 0.05117 0.00000 -0.18287
|
|
52 15G+3 -0.15325 0.00000 0.00000 -0.41563 0.00000
|
|
53 15G-3 0.80781 0.00000 0.00000 0.14262 0.00000
|
|
54 15G+4 0.00000 0.04430 0.29854 0.00000 0.21641
|
|
55 15G-4 0.00000 -0.21576 0.38395 0.00000 -0.46724
|
|
56 2 S 1S 0.00000 0.01061 0.00473 0.00000 -0.00288
|
|
57 2S 0.00000 -0.02343 -0.01254 0.00000 0.00591
|
|
58 3S 0.00000 0.16069 0.07029 0.00000 -0.04138
|
|
59 4S 0.00000 1.69859 0.69705 0.00000 -0.44686
|
|
60 5S 0.00000 -2.72694 -1.04020 0.00000 0.87606
|
|
61 6S 0.00000 -1.49347 -0.59920 0.00000 0.27519
|
|
62 7PX 0.00000 -0.00489 -0.02434 0.00000 -0.01907
|
|
63 7PY 0.00000 0.19692 0.07662 0.00000 -0.02968
|
|
64 7PZ -0.01505 0.00000 0.00000 -0.00242 0.00000
|
|
65 8PX 0.00000 0.00178 -0.06997 0.00000 -0.08933
|
|
66 8PY 0.00000 0.69377 0.27668 0.00000 -0.09987
|
|
67 8PZ -0.05035 0.00000 0.00000 -0.01193 0.00000
|
|
68 9PX 0.00000 0.04018 0.18150 0.00000 0.10051
|
|
69 9PY 0.00000 -0.79924 -0.30222 0.00000 0.16085
|
|
70 9PZ 0.08700 0.00000 0.00000 0.02157 0.00000
|
|
71 10PX 0.00000 -0.07333 -0.09524 0.00000 0.11615
|
|
72 10PY 0.00000 -2.16003 -0.91734 0.00000 0.21383
|
|
73 10PZ -0.02657 0.00000 0.00000 -0.01456 0.00000
|
|
74 11PX 0.00000 0.06604 -0.03082 0.00000 0.14190
|
|
75 11PY 0.00000 -0.38889 -0.15169 0.00000 0.00444
|
|
76 11PZ 0.01937 0.00000 0.00000 -0.02214 0.00000
|
|
77 12D 0 0.00000 0.36104 0.15512 0.00000 -0.05453
|
|
78 12D+1 0.02374 0.00000 0.00000 0.00145 0.00000
|
|
79 12D-1 -0.02676 0.00000 0.00000 -0.05594 0.00000
|
|
80 12D+2 0.00000 0.54192 0.19877 0.00000 -0.02446
|
|
81 12D-2 0.00000 0.14868 -0.09089 0.00000 -0.09221
|
|
82 13D 0 0.00000 0.62142 0.29146 0.00000 -0.20041
|
|
83 13D+1 0.05453 0.00000 0.00000 0.05473 0.00000
|
|
84 13D-1 0.00095 0.00000 0.00000 0.00504 0.00000
|
|
85 13D+2 0.00000 0.96297 0.43075 0.00000 -0.08509
|
|
86 13D-2 0.00000 0.05362 0.07805 0.00000 -0.20816
|
|
87 14D 0 0.00000 -0.18596 -0.10298 0.00000 0.06422
|
|
88 14D+1 -0.00713 0.00000 0.00000 -0.02336 0.00000
|
|
89 14D-1 -0.00165 0.00000 0.00000 -0.01084 0.00000
|
|
90 14D+2 0.00000 -0.24138 -0.10052 0.00000 -0.00048
|
|
91 14D-2 0.00000 -0.03589 -0.03005 0.00000 0.05745
|
|
92 15F 0 0.00804 0.00000 0.00000 0.01739 0.00000
|
|
93 15F+1 0.00000 -0.00116 0.03815 0.00000 -0.02863
|
|
94 15F-1 0.00000 0.21509 0.14492 0.00000 0.02374
|
|
95 15F+2 0.03578 0.00000 0.00000 0.04560 0.00000
|
|
96 15F-2 0.01827 0.00000 0.00000 0.05096 0.00000
|
|
97 15F+3 0.00000 -0.12918 0.00699 0.00000 0.05981
|
|
98 15F-3 0.00000 0.36939 0.08892 0.00000 -0.16812
|
|
99 16F 0 -0.03596 0.00000 0.00000 0.00074 0.00000
|
|
100 16F+1 0.00000 -0.00527 -0.01932 0.00000 -0.01988
|
|
101 16F-1 0.00000 0.17815 0.07159 0.00000 -0.04872
|
|
102 16F+2 0.03667 0.00000 0.00000 -0.00049 0.00000
|
|
103 16F-2 -0.00598 0.00000 0.00000 0.00408 0.00000
|
|
104 16F+3 0.00000 -0.01367 0.01348 0.00000 -0.03676
|
|
105 16F-3 0.00000 0.17781 0.10678 0.00000 -0.05059
|
|
106 17G 0 0.00000 -0.05604 -0.05997 0.00000 0.03296
|
|
107 17G+1 -0.02779 0.00000 0.00000 -0.01754 0.00000
|
|
108 17G-1 -0.02053 0.00000 0.00000 0.00157 0.00000
|
|
109 17G+2 0.00000 -0.05269 -0.05027 0.00000 0.00587
|
|
110 17G-2 0.00000 -0.04275 -0.01177 0.00000 -0.00567
|
|
111 17G+3 0.04371 0.00000 0.00000 -0.03357 0.00000
|
|
112 17G-3 0.05113 0.00000 0.00000 0.00674 0.00000
|
|
113 17G+4 0.00000 -0.12227 -0.01137 0.00000 -0.01002
|
|
114 17G-4 0.00000 -0.05312 0.01429 0.00000 -0.10969
|
|
115 3 H 1S 0.00000 -0.08622 -0.03946 0.00000 0.09932
|
|
116 2S 0.00000 0.15942 0.07533 0.00000 -0.15609
|
|
117 3S 0.00000 0.09993 -0.00088 0.00000 -0.31757
|
|
118 4S 0.00000 -0.01824 -0.01139 0.00000 -0.06908
|
|
119 5PX 0.00000 -0.03308 -0.01444 0.00000 0.08271
|
|
120 5PY 0.00000 0.20133 -0.00135 0.00000 0.04674
|
|
121 5PZ -0.07766 0.00000 0.00000 -0.00719 0.00000
|
|
122 6PX 0.00000 0.01221 0.01710 0.00000 -0.00471
|
|
123 6PY 0.00000 -0.17405 0.00652 0.00000 0.00540
|
|
124 6PZ 0.05062 0.00000 0.00000 0.00458 0.00000
|
|
125 7PX 0.00000 -0.06863 0.04951 0.00000 0.23305
|
|
126 7PY 0.00000 0.04981 0.02523 0.00000 0.12545
|
|
127 7PZ -0.08334 0.00000 0.00000 -0.02391 0.00000
|
|
128 8D 0 0.00000 -0.00826 0.03497 0.00000 0.04506
|
|
129 8D+1 0.01561 0.00000 0.00000 -0.00146 0.00000
|
|
130 8D-1 -0.03341 0.00000 0.00000 0.00042 0.00000
|
|
131 8D+2 0.00000 -0.02473 0.02792 0.00000 0.08354
|
|
132 8D-2 0.00000 -0.01558 0.02222 0.00000 0.01778
|
|
133 9D 0 0.00000 0.00777 -0.00197 0.00000 0.01156
|
|
134 9D+1 0.05533 0.00000 0.00000 0.00947 0.00000
|
|
135 9D-1 -0.02743 0.00000 0.00000 -0.01044 0.00000
|
|
136 9D+2 0.00000 -0.02120 -0.06031 0.00000 -0.08714
|
|
137 9D-2 0.00000 -0.02220 0.02475 0.00000 -0.10888
|
|
138 10F 0 0.04993 0.00000 0.00000 -0.00210 0.00000
|
|
139 10F+1 0.00000 -0.00097 0.00153 0.00000 0.00083
|
|
140 10F-1 0.00000 -0.01875 0.02403 0.00000 0.00946
|
|
141 10F+2 -0.04056 0.00000 0.00000 -0.00836 0.00000
|
|
142 10F-2 0.08845 0.00000 0.00000 0.00098 0.00000
|
|
143 10F+3 0.00000 0.07525 0.01998 0.00000 -0.02356
|
|
144 10F-3 0.00000 0.02537 -0.04403 0.00000 0.11097
|
|
145 4 H 1S 0.00000 -0.10127 0.06455 0.00000 -0.03737
|
|
146 2S 0.00000 -0.59925 0.54597 0.00000 -0.17255
|
|
147 3S 0.00000 -0.93697 1.41779 0.00000 -0.03715
|
|
148 4S 0.00000 0.15190 -0.19304 0.00000 -0.21398
|
|
149 5PX 0.00000 0.39051 -0.48022 0.00000 -0.05778
|
|
150 5PY 0.00000 -0.12905 -0.12267 0.00000 -0.15281
|
|
151 5PZ 0.19335 0.00000 0.00000 0.08322 0.00000
|
|
152 6PX 0.00000 -0.65118 0.97919 0.00000 0.02669
|
|
153 6PY 0.00000 -0.01076 0.34204 0.00000 0.30861
|
|
154 6PZ -0.60249 0.00000 0.00000 0.19692 0.00000
|
|
155 7PX 0.00000 0.03740 0.22577 0.00000 0.14446
|
|
156 7PY 0.00000 -0.13266 0.09022 0.00000 -0.15708
|
|
157 7PZ -0.15763 0.00000 0.00000 0.26863 0.00000
|
|
158 8D 0 0.00000 0.11423 -0.02143 0.00000 0.16043
|
|
159 8D+1 0.01783 0.00000 0.00000 -0.05327 0.00000
|
|
160 8D-1 -0.01043 0.00000 0.00000 0.06260 0.00000
|
|
161 8D+2 0.00000 0.03881 0.12791 0.00000 -0.02267
|
|
162 8D-2 0.00000 -0.00574 -0.16099 0.00000 -0.09713
|
|
163 9D 0 0.00000 -0.08848 0.16929 0.00000 -0.31981
|
|
164 9D+1 -0.45478 0.00000 0.00000 0.38162 0.00000
|
|
165 9D-1 -0.08924 0.00000 0.00000 0.15981 0.00000
|
|
166 9D+2 0.00000 0.08889 0.30725 0.00000 -0.07018
|
|
167 9D-2 0.00000 -0.32751 0.24988 0.00000 0.16407
|
|
168 10F 0 -0.02695 0.00000 0.00000 -0.21097 0.00000
|
|
169 10F+1 0.00000 -0.11064 0.40626 0.00000 -0.31351
|
|
170 10F-1 0.00000 0.03836 -0.22072 0.00000 0.11775
|
|
171 10F+2 -0.47279 0.00000 0.00000 0.28762 0.00000
|
|
172 10F-2 -0.42809 0.00000 0.00000 0.48129 0.00000
|
|
173 10F+3 0.00000 0.22009 0.22671 0.00000 -0.31074
|
|
174 10F-3 0.00000 -0.41463 -0.21074 0.00000 0.22177
|
|
175 5 H 1S 0.01344 -0.08456 -0.07992 -0.08068 0.03414
|
|
176 2S 0.02614 -0.12169 -0.42503 -0.58356 0.00847
|
|
177 3S 0.34553 0.13645 -0.37410 -1.11397 0.02119
|
|
178 4S 0.01184 0.00653 0.18905 0.23195 0.14876
|
|
179 5PX 0.17858 -0.04089 -0.10461 -0.30670 0.43946
|
|
180 5PY 0.03164 -0.21822 -0.05138 0.03712 0.16083
|
|
181 5PZ -0.08233 -0.00192 -0.31680 -0.42742 -0.33946
|
|
182 6PX -0.62829 -0.08294 0.40332 0.39231 -0.45516
|
|
183 6PY -0.09497 0.25329 -0.04246 -0.24929 -0.21023
|
|
184 6PZ 0.27059 -0.02188 0.37952 0.88437 0.33308
|
|
185 7PX -0.26980 -0.16783 0.12365 -0.10737 0.40043
|
|
186 7PY -0.05099 -0.12231 -0.15340 -0.13690 0.15526
|
|
187 7PZ 0.00078 -0.10050 -0.23688 0.11803 -0.21721
|
|
188 8D 0 0.03389 0.04096 -0.04823 -0.01932 -0.02888
|
|
189 8D+1 -0.02608 -0.02440 -0.02704 -0.08957 0.05064
|
|
190 8D-1 0.00569 0.07479 -0.07476 -0.11366 0.05835
|
|
191 8D+2 -0.00514 0.07085 0.02860 -0.00386 -0.00602
|
|
192 8D-2 -0.01577 0.03607 0.03311 -0.09457 -0.17786
|
|
193 9D 0 -0.38318 0.04099 0.23459 -0.28307 0.15609
|
|
194 9D+1 0.31476 0.13600 -0.08214 0.14110 -0.18989
|
|
195 9D-1 0.06641 0.13088 0.15750 0.31251 -0.01014
|
|
196 9D+2 0.23169 0.17006 -0.25105 -0.17271 0.09578
|
|
197 9D-2 0.00371 0.05199 0.18054 0.07573 0.19983
|
|
198 10F 0 0.37573 -0.00354 -0.26167 0.25616 -0.41216
|
|
199 10F+1 -0.09524 0.05456 -0.16197 -0.30645 0.23622
|
|
200 10F-1 -0.25312 -0.41848 0.12466 -0.13362 -0.10977
|
|
201 10F+2 -0.04774 -0.17276 0.19832 0.02673 -0.13612
|
|
202 10F-2 0.17990 -0.14301 -0.30814 -0.00979 -0.07017
|
|
203 10F+3 -0.38893 -0.12531 0.16242 0.04635 0.12147
|
|
204 10F-3 0.13209 -0.19493 -0.15964 0.29307 -0.16129
|
|
205 6 H 1S -0.01344 -0.08456 -0.07992 0.08068 0.03414
|
|
206 2S -0.02614 -0.12169 -0.42503 0.58356 0.00847
|
|
207 3S -0.34553 0.13645 -0.37410 1.11397 0.02119
|
|
208 4S -0.01184 0.00653 0.18905 -0.23195 0.14876
|
|
209 5PX -0.17858 -0.04089 -0.10461 0.30670 0.43946
|
|
210 5PY -0.03164 -0.21822 -0.05138 -0.03712 0.16083
|
|
211 5PZ -0.08233 0.00192 0.31680 -0.42742 0.33946
|
|
212 6PX 0.62829 -0.08294 0.40332 -0.39231 -0.45516
|
|
213 6PY 0.09497 0.25329 -0.04246 0.24929 -0.21023
|
|
214 6PZ 0.27059 0.02188 -0.37952 0.88437 -0.33308
|
|
215 7PX 0.26980 -0.16783 0.12365 0.10737 0.40043
|
|
216 7PY 0.05099 -0.12231 -0.15340 0.13690 0.15526
|
|
217 7PZ 0.00078 0.10050 0.23688 0.11803 0.21721
|
|
218 8D 0 -0.03389 0.04096 -0.04823 0.01932 -0.02888
|
|
219 8D+1 -0.02608 0.02440 0.02704 -0.08957 -0.05064
|
|
220 8D-1 0.00569 -0.07479 0.07476 -0.11366 -0.05835
|
|
221 8D+2 0.00514 0.07085 0.02860 0.00386 -0.00602
|
|
222 8D-2 0.01577 0.03607 0.03311 0.09457 -0.17786
|
|
223 9D 0 0.38318 0.04099 0.23459 0.28307 0.15609
|
|
224 9D+1 0.31476 -0.13600 0.08214 0.14110 0.18989
|
|
225 9D-1 0.06641 -0.13088 -0.15750 0.31251 0.01014
|
|
226 9D+2 -0.23169 0.17006 -0.25105 0.17271 0.09578
|
|
227 9D-2 -0.00371 0.05199 0.18054 -0.07573 0.19983
|
|
228 10F 0 0.37573 0.00354 0.26167 0.25616 0.41216
|
|
229 10F+1 0.09524 0.05456 -0.16197 0.30645 0.23622
|
|
230 10F-1 0.25312 -0.41848 0.12466 0.13362 -0.10977
|
|
231 10F+2 -0.04774 0.17276 -0.19832 0.02673 0.13612
|
|
232 10F-2 0.17990 0.14301 0.30814 -0.00979 0.07017
|
|
233 10F+3 0.38893 -0.12531 0.16242 -0.04635 0.12147
|
|
234 10F-3 -0.13209 -0.19493 -0.15964 -0.29307 -0.16129
|
|
186 187 188 189 190
|
|
V V V V V
|
|
Eigenvalues -- 7.74508 7.88434 7.95025 7.96067 7.98813
|
|
1 1 C 1S 0.00000 -0.05657 0.00000 -0.00050 0.00000
|
|
2 2S 0.00000 0.12117 0.00000 0.00683 0.00000
|
|
3 3S 0.00000 1.30950 0.00000 0.06702 0.00000
|
|
4 4S 0.00000 -0.65837 0.00000 -0.07293 0.00000
|
|
5 5S 0.00000 -0.54890 0.00000 0.06564 0.00000
|
|
6 6PX 0.00000 -0.01615 0.00000 -0.10408 0.00000
|
|
7 6PY 0.00000 0.11687 0.00000 -0.00881 0.00000
|
|
8 6PZ -0.09134 0.00000 0.06160 0.00000 0.07577
|
|
9 7PX 0.00000 -0.06031 0.00000 0.01051 0.00000
|
|
10 7PY 0.00000 -0.65365 0.00000 0.03641 0.00000
|
|
11 7PZ 0.26571 0.00000 0.07406 0.00000 -0.03887
|
|
12 8PX 0.00000 0.29562 0.00000 0.31267 0.00000
|
|
13 8PY 0.00000 3.11464 0.00000 -0.04021 0.00000
|
|
14 8PZ -0.06512 0.00000 0.02473 0.00000 -0.21022
|
|
15 9PX 0.00000 0.23910 0.00000 0.21723 0.00000
|
|
16 9PY 0.00000 0.24204 0.00000 0.02687 0.00000
|
|
17 9PZ 0.51420 0.00000 -0.03252 0.00000 -0.16607
|
|
18 10D 0 0.00000 -0.36254 0.00000 -0.34774 0.00000
|
|
19 10D+1 -0.21458 0.00000 0.38530 0.00000 0.26891
|
|
20 10D-1 0.22018 0.00000 -0.19285 0.00000 -0.15924
|
|
21 10D+2 0.00000 -0.47546 0.00000 0.19564 0.00000
|
|
22 10D-2 0.00000 0.02345 0.00000 0.30517 0.00000
|
|
23 11D 0 0.00000 0.65508 0.00000 -0.38316 0.00000
|
|
24 11D+1 -0.05937 0.00000 0.13275 0.00000 0.24122
|
|
25 11D-1 -0.02378 0.00000 -0.06406 0.00000 -0.05598
|
|
26 11D+2 0.00000 1.09889 0.00000 0.04688 0.00000
|
|
27 11D-2 0.00000 0.01379 0.00000 0.13854 0.00000
|
|
28 12D 0 0.00000 0.73967 0.00000 0.15897 0.00000
|
|
29 12D+1 -0.10686 0.00000 -0.16639 0.00000 -0.13573
|
|
30 12D-1 0.48879 0.00000 -0.12065 0.00000 -0.06267
|
|
31 12D+2 0.00000 1.02147 0.00000 -0.12748 0.00000
|
|
32 12D-2 0.00000 0.09160 0.00000 0.16559 0.00000
|
|
33 13F 0 -0.07779 0.00000 -0.06668 0.00000 0.52130
|
|
34 13F+1 0.00000 0.39406 0.00000 -0.10030 0.00000
|
|
35 13F-1 0.00000 -0.19391 0.00000 0.00898 0.00000
|
|
36 13F+2 -0.04819 0.00000 0.49757 0.00000 -0.11423
|
|
37 13F-2 -0.22692 0.00000 0.04977 0.00000 0.00591
|
|
38 13F+3 0.00000 -0.06253 0.00000 -0.38630 0.00000
|
|
39 13F-3 0.00000 -0.15539 0.00000 -0.05201 0.00000
|
|
40 14F 0 0.24660 0.00000 0.00126 0.00000 -0.27656
|
|
41 14F+1 0.00000 0.46360 0.00000 0.03312 0.00000
|
|
42 14F-1 0.00000 -0.54317 0.00000 0.09320 0.00000
|
|
43 14F+2 0.30967 0.00000 -0.23150 0.00000 0.07169
|
|
44 14F-2 0.05695 0.00000 -0.16658 0.00000 -0.09595
|
|
45 14F+3 0.00000 -0.07296 0.00000 0.22400 0.00000
|
|
46 14F-3 0.00000 -0.83963 0.00000 -0.07545 0.00000
|
|
47 15G 0 0.00000 -0.07350 0.00000 -0.44623 0.00000
|
|
48 15G+1 -0.28354 0.00000 -0.12466 0.00000 -0.18382
|
|
49 15G-1 0.39883 0.00000 0.08239 0.00000 0.20922
|
|
50 15G+2 0.00000 -0.21336 0.00000 0.08771 0.00000
|
|
51 15G-2 0.00000 0.04285 0.00000 -0.08002 0.00000
|
|
52 15G+3 0.31561 0.00000 0.22937 0.00000 0.25957
|
|
53 15G-3 0.42129 0.00000 0.25428 0.00000 0.08235
|
|
54 15G+4 0.00000 -0.30587 0.00000 0.18543 0.00000
|
|
55 15G-4 0.00000 0.03906 0.00000 -0.21660 0.00000
|
|
56 2 S 1S 0.00000 -0.01155 0.00000 -0.00115 0.00000
|
|
57 2S 0.00000 -0.00335 0.00000 0.01816 0.00000
|
|
58 3S 0.00000 -0.17664 0.00000 -0.01555 0.00000
|
|
59 4S 0.00000 -1.82577 0.00000 -0.18995 0.00000
|
|
60 5S 0.00000 3.13206 0.00000 0.32419 0.00000
|
|
61 6S 0.00000 1.95565 0.00000 0.06723 0.00000
|
|
62 7PX 0.00000 -0.02000 0.00000 -0.00619 0.00000
|
|
63 7PY 0.00000 -0.19169 0.00000 -0.01195 0.00000
|
|
64 7PZ 0.00973 0.00000 0.02968 0.00000 0.00061
|
|
65 8PX 0.00000 -0.06234 0.00000 -0.04799 0.00000
|
|
66 8PY 0.00000 -0.66658 0.00000 -0.03842 0.00000
|
|
67 8PZ 0.03278 0.00000 0.09538 0.00000 0.00356
|
|
68 9PX 0.00000 0.08638 0.00000 -0.01536 0.00000
|
|
69 9PY 0.00000 0.72240 0.00000 0.10811 0.00000
|
|
70 9PZ -0.08000 0.00000 -0.15534 0.00000 -0.01021
|
|
71 10PX 0.00000 0.50457 0.00000 0.36064 0.00000
|
|
72 10PY 0.00000 2.42037 0.00000 -0.18933 0.00000
|
|
73 10PZ 0.22983 0.00000 -0.01843 0.00000 0.01757
|
|
74 11PX 0.00000 0.10002 0.00000 -0.03188 0.00000
|
|
75 11PY 0.00000 0.40729 0.00000 -0.03966 0.00000
|
|
76 11PZ -0.11682 0.00000 0.03214 0.00000 0.03652
|
|
77 12D 0 0.00000 -0.58503 0.00000 -0.07513 0.00000
|
|
78 12D+1 -0.02923 0.00000 0.06014 0.00000 0.00397
|
|
79 12D-1 0.03964 0.00000 0.03782 0.00000 0.05359
|
|
80 12D+2 0.00000 -0.51114 0.00000 0.24896 0.00000
|
|
81 12D-2 0.00000 -0.11700 0.00000 -0.05650 0.00000
|
|
82 13D 0 0.00000 -0.71226 0.00000 -0.05612 0.00000
|
|
83 13D+1 0.02134 0.00000 -0.09335 0.00000 0.06228
|
|
84 13D-1 0.14810 0.00000 -0.06549 0.00000 -0.06747
|
|
85 13D+2 0.00000 -0.99775 0.00000 0.06344 0.00000
|
|
86 13D-2 0.00000 -0.03069 0.00000 0.01354 0.00000
|
|
87 14D 0 0.00000 0.19148 0.00000 0.04130 0.00000
|
|
88 14D+1 -0.00992 0.00000 0.01709 0.00000 -0.01371
|
|
89 14D-1 -0.05727 0.00000 0.00895 0.00000 0.01025
|
|
90 14D+2 0.00000 0.28448 0.00000 -0.05827 0.00000
|
|
91 14D-2 0.00000 0.01390 0.00000 0.01709 0.00000
|
|
92 15F 0 -0.04406 0.00000 -0.02074 0.00000 0.05143
|
|
93 15F+1 0.00000 -0.03045 0.00000 -0.07870 0.00000
|
|
94 15F-1 0.00000 -0.33825 0.00000 -0.02025 0.00000
|
|
95 15F+2 -0.07317 0.00000 0.03192 0.00000 -0.06124
|
|
96 15F-2 -0.00695 0.00000 0.08377 0.00000 0.03923
|
|
97 15F+3 0.00000 0.17077 0.00000 0.07181 0.00000
|
|
98 15F-3 0.00000 -0.44992 0.00000 0.06942 0.00000
|
|
99 16F 0 0.02012 0.00000 0.08213 0.00000 -0.03564
|
|
100 16F+1 0.00000 -0.03226 0.00000 0.00576 0.00000
|
|
101 16F-1 0.00000 -0.20003 0.00000 0.01290 0.00000
|
|
102 16F+2 0.02451 0.00000 -0.01921 0.00000 0.09034
|
|
103 16F-2 0.02934 0.00000 -0.00670 0.00000 -0.02832
|
|
104 16F+3 0.00000 0.00024 0.00000 -0.07094 0.00000
|
|
105 16F-3 0.00000 -0.29860 0.00000 -0.03128 0.00000
|
|
106 17G 0 0.00000 0.12312 0.00000 0.03965 0.00000
|
|
107 17G+1 -0.00071 0.00000 0.01968 0.00000 -0.03151
|
|
108 17G-1 0.02722 0.00000 -0.01504 0.00000 0.06049
|
|
109 17G+2 0.00000 0.14849 0.00000 -0.00223 0.00000
|
|
110 17G-2 0.00000 0.02180 0.00000 -0.00703 0.00000
|
|
111 17G+3 -0.01717 0.00000 -0.04230 0.00000 -0.02286
|
|
112 17G-3 0.04573 0.00000 0.08293 0.00000 -0.04817
|
|
113 17G+4 0.00000 0.29552 0.00000 -0.04989 0.00000
|
|
114 17G-4 0.00000 -0.01398 0.00000 -0.03929 0.00000
|
|
115 3 H 1S 0.00000 0.11150 0.00000 0.10375 0.00000
|
|
116 2S 0.00000 -0.21877 0.00000 -0.18807 0.00000
|
|
117 3S 0.00000 -0.72444 0.00000 -0.32583 0.00000
|
|
118 4S 0.00000 -0.17947 0.00000 -0.06691 0.00000
|
|
119 5PX 0.00000 0.10281 0.00000 0.08411 0.00000
|
|
120 5PY 0.00000 -0.11605 0.00000 -0.13253 0.00000
|
|
121 5PZ 0.00054 0.00000 -0.05214 0.00000 0.14481
|
|
122 6PX 0.00000 0.01541 0.00000 -0.04343 0.00000
|
|
123 6PY 0.00000 0.10279 0.00000 0.13172 0.00000
|
|
124 6PZ 0.00219 0.00000 0.06256 0.00000 -0.14712
|
|
125 7PX 0.00000 0.36495 0.00000 0.17487 0.00000
|
|
126 7PY 0.00000 -0.12209 0.00000 -0.08308 0.00000
|
|
127 7PZ 0.02356 0.00000 0.02722 0.00000 0.05612
|
|
128 8D 0 0.00000 -0.05021 0.00000 -0.01087 0.00000
|
|
129 8D+1 -0.00615 0.00000 -0.03990 0.00000 -0.00051
|
|
130 8D-1 -0.00190 0.00000 0.14333 0.00000 -0.04280
|
|
131 8D+2 0.00000 0.03405 0.00000 0.05075 0.00000
|
|
132 8D-2 0.00000 0.00644 0.00000 -0.02039 0.00000
|
|
133 9D 0 0.00000 0.03512 0.00000 0.01238 0.00000
|
|
134 9D+1 -0.00996 0.00000 -0.06038 0.00000 0.04644
|
|
135 9D-1 -0.00888 0.00000 -0.08482 0.00000 0.03261
|
|
136 9D+2 0.00000 -0.09132 0.00000 -0.00960 0.00000
|
|
137 9D-2 0.00000 0.02182 0.00000 -0.01646 0.00000
|
|
138 10F 0 -0.00070 0.00000 -0.06270 0.00000 0.05491
|
|
139 10F+1 0.00000 0.02190 0.00000 0.01015 0.00000
|
|
140 10F-1 0.00000 0.00313 0.00000 -0.00705 0.00000
|
|
141 10F+2 0.01606 0.00000 0.07406 0.00000 -0.06653
|
|
142 10F-2 0.02526 0.00000 0.04219 0.00000 -0.02815
|
|
143 10F+3 0.00000 0.06964 0.00000 -0.05599 0.00000
|
|
144 10F-3 0.00000 -0.01469 0.00000 0.05786 0.00000
|
|
145 4 H 1S 0.00000 0.02344 0.00000 0.08559 0.00000
|
|
146 2S 0.00000 -0.02127 0.00000 0.10253 0.00000
|
|
147 3S 0.00000 -0.86162 0.00000 0.05348 0.00000
|
|
148 4S 0.00000 0.06853 0.00000 -0.05338 0.00000
|
|
149 5PX 0.00000 0.16115 0.00000 -0.06907 0.00000
|
|
150 5PY 0.00000 0.29157 0.00000 0.48378 0.00000
|
|
151 5PZ -0.69411 0.00000 -0.24481 0.00000 0.63669
|
|
152 6PX 0.00000 -0.28300 0.00000 0.05185 0.00000
|
|
153 6PY 0.00000 -0.15045 0.00000 -0.40785 0.00000
|
|
154 6PZ 0.71175 0.00000 0.28409 0.00000 -0.51559
|
|
155 7PX 0.00000 -0.31531 0.00000 -0.27391 0.00000
|
|
156 7PY 0.00000 0.51003 0.00000 0.40548 0.00000
|
|
157 7PZ -0.55932 0.00000 -0.17366 0.00000 0.52693
|
|
158 8D 0 0.00000 -0.01988 0.00000 0.20596 0.00000
|
|
159 8D+1 0.05168 0.00000 0.05510 0.00000 -0.21023
|
|
160 8D-1 0.21264 0.00000 -0.15594 0.00000 0.34571
|
|
161 8D+2 0.00000 -0.11684 0.00000 0.10716 0.00000
|
|
162 8D-2 0.00000 -0.03434 0.00000 -0.32224 0.00000
|
|
163 9D 0 0.00000 0.34347 0.00000 -0.14048 0.00000
|
|
164 9D+1 -0.19298 0.00000 -0.07919 0.00000 0.54803
|
|
165 9D-1 -0.17986 0.00000 -0.10763 0.00000 -0.36424
|
|
166 9D+2 0.00000 0.11780 0.00000 -0.12550 0.00000
|
|
167 9D-2 0.00000 0.18556 0.00000 0.53671 0.00000
|
|
168 10F 0 0.02689 0.00000 -0.07221 0.00000 -0.33875
|
|
169 10F+1 0.00000 0.43716 0.00000 -0.22871 0.00000
|
|
170 10F-1 0.00000 -0.15158 0.00000 -0.08671 0.00000
|
|
171 10F+2 -0.44319 0.00000 -0.07795 0.00000 0.33034
|
|
172 10F-2 -0.05925 0.00000 -0.21694 0.00000 -0.39209
|
|
173 10F+3 0.00000 0.24408 0.00000 0.09406 0.00000
|
|
174 10F-3 0.00000 -0.08283 0.00000 0.51685 0.00000
|
|
175 5 H 1S -0.05421 0.03201 0.05942 -0.05071 0.05091
|
|
176 2S -0.10405 -0.17890 0.06022 0.00109 0.04340
|
|
177 3S 0.01817 -1.07370 -0.14338 0.02474 0.00408
|
|
178 4S -0.20742 -0.07405 -0.09000 0.02000 -0.00582
|
|
179 5PX 0.31293 -0.24668 -0.41540 -0.15590 0.35104
|
|
180 5PY -0.10605 0.32191 0.38028 -0.28325 0.24387
|
|
181 5PZ -0.10652 -0.13740 0.22948 0.08629 -0.17905
|
|
182 6PX -0.32214 0.29681 0.37109 0.02532 -0.38452
|
|
183 6PY 0.21412 -0.16287 -0.31522 0.19874 -0.19790
|
|
184 6PZ 0.11242 0.24157 -0.18272 -0.02745 0.20612
|
|
185 7PX 0.17305 -0.05029 -0.18410 -0.27334 0.27507
|
|
186 7PY -0.17327 0.54929 0.35250 -0.29595 0.21426
|
|
187 7PZ -0.24570 0.19815 0.33786 0.01314 0.01399
|
|
188 8D 0 -0.04916 -0.07138 0.09653 0.07057 -0.05483
|
|
189 8D+1 -0.11509 -0.14511 -0.16875 0.02260 -0.03528
|
|
190 8D-1 0.11661 0.03710 0.31504 -0.11250 0.04205
|
|
191 8D+2 0.11016 -0.03387 0.08758 -0.08654 0.09422
|
|
192 8D-2 -0.04133 0.05456 -0.06303 -0.16464 0.31683
|
|
193 9D 0 0.07237 0.06595 -0.22848 -0.24342 0.12683
|
|
194 9D+1 0.18002 -0.01572 0.23473 0.07846 -0.01612
|
|
195 9D-1 -0.16077 -0.14717 -0.45169 0.14198 -0.25719
|
|
196 9D+2 -0.30814 0.30573 0.06295 0.11271 -0.14442
|
|
197 9D-2 -0.03338 -0.07055 -0.00564 0.44713 -0.19063
|
|
198 10F 0 0.00155 -0.09207 0.16399 0.22139 -0.19060
|
|
199 10F+1 -0.18685 0.21582 -0.23122 0.19222 -0.15783
|
|
200 10F-1 0.21472 -0.06449 0.40894 0.08190 0.20320
|
|
201 10F+2 0.25167 -0.25981 -0.24004 -0.08341 -0.01576
|
|
202 10F-2 0.06975 0.02074 0.06802 -0.38401 0.15082
|
|
203 10F+3 0.32051 -0.20937 -0.03205 0.13030 0.10796
|
|
204 10F-3 0.29556 -0.18106 -0.04008 -0.26698 0.10697
|
|
205 6 H 1S 0.05421 0.03201 -0.05942 -0.05071 -0.05091
|
|
206 2S 0.10405 -0.17890 -0.06022 0.00109 -0.04340
|
|
207 3S -0.01817 -1.07370 0.14338 0.02474 -0.00408
|
|
208 4S 0.20742 -0.07405 0.09000 0.02000 0.00582
|
|
209 5PX -0.31293 -0.24668 0.41540 -0.15590 -0.35104
|
|
210 5PY 0.10605 0.32191 -0.38028 -0.28325 -0.24387
|
|
211 5PZ -0.10652 0.13740 0.22948 -0.08629 -0.17905
|
|
212 6PX 0.32214 0.29681 -0.37109 0.02532 0.38452
|
|
213 6PY -0.21412 -0.16287 0.31522 0.19874 0.19790
|
|
214 6PZ 0.11242 -0.24157 -0.18272 0.02745 0.20612
|
|
215 7PX -0.17305 -0.05029 0.18410 -0.27334 -0.27507
|
|
216 7PY 0.17327 0.54929 -0.35250 -0.29595 -0.21426
|
|
217 7PZ -0.24570 -0.19815 0.33786 -0.01314 0.01399
|
|
218 8D 0 0.04916 -0.07138 -0.09653 0.07057 0.05483
|
|
219 8D+1 -0.11509 0.14511 -0.16875 -0.02260 -0.03528
|
|
220 8D-1 0.11661 -0.03710 0.31504 0.11250 0.04205
|
|
221 8D+2 -0.11016 -0.03387 -0.08758 -0.08654 -0.09422
|
|
222 8D-2 0.04133 0.05456 0.06303 -0.16464 -0.31683
|
|
223 9D 0 -0.07237 0.06595 0.22848 -0.24342 -0.12683
|
|
224 9D+1 0.18002 0.01572 0.23473 -0.07846 -0.01612
|
|
225 9D-1 -0.16077 0.14717 -0.45169 -0.14198 -0.25719
|
|
226 9D+2 0.30814 0.30573 -0.06295 0.11271 0.14442
|
|
227 9D-2 0.03338 -0.07055 0.00564 0.44713 0.19063
|
|
228 10F 0 0.00155 0.09207 0.16399 -0.22139 -0.19060
|
|
229 10F+1 0.18685 0.21582 0.23122 0.19222 0.15783
|
|
230 10F-1 -0.21472 -0.06449 -0.40894 0.08190 -0.20320
|
|
231 10F+2 0.25167 0.25981 -0.24004 0.08341 -0.01576
|
|
232 10F-2 0.06975 -0.02074 0.06802 0.38401 0.15082
|
|
233 10F+3 -0.32051 -0.20937 0.03205 0.13030 -0.10796
|
|
234 10F-3 -0.29556 -0.18106 0.04008 -0.26698 -0.10697
|
|
191 192 193 194 195
|
|
V V V V V
|
|
Eigenvalues -- 8.02140 8.08605 8.12465 8.14935 8.26546
|
|
1 1 C 1S -0.03764 -0.00524 0.00000 0.02604 -0.00441
|
|
2 2S 0.09036 0.01856 0.00000 -0.06437 0.02985
|
|
3 3S 0.90821 0.25471 0.00000 -1.18082 -0.15192
|
|
4 4S -0.27976 -0.85139 0.00000 4.64601 2.87228
|
|
5 5S 0.16767 -0.31338 0.00000 1.27115 1.07832
|
|
6 6PX 0.03751 -0.15878 0.00000 -0.07856 0.21898
|
|
7 6PY -0.07303 -0.04875 0.00000 0.23125 -0.00247
|
|
8 6PZ 0.00000 0.00000 -0.11753 0.00000 0.00000
|
|
9 7PX -0.01860 -0.02304 0.00000 0.31685 -1.62299
|
|
10 7PY 0.12885 0.12120 0.00000 -0.39426 0.12575
|
|
11 7PZ 0.00000 0.00000 -0.19819 0.00000 0.00000
|
|
12 8PX 0.21293 -0.70149 0.00000 -0.28788 -0.56196
|
|
13 8PY 1.64892 -0.12754 0.00000 -0.71607 0.10839
|
|
14 8PZ 0.00000 0.00000 -0.77676 0.00000 0.00000
|
|
15 9PX -0.13267 0.19844 0.00000 0.07813 -0.30133
|
|
16 9PY 0.49299 0.16761 0.00000 -0.44576 -0.04538
|
|
17 9PZ 0.00000 0.00000 0.27067 0.00000 0.00000
|
|
18 10D 0 -0.10874 -0.21149 0.00000 0.19656 -0.27924
|
|
19 10D+1 0.00000 0.00000 -0.24570 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.25890 0.00000 0.00000
|
|
21 10D+2 -0.26300 0.13193 0.00000 0.29806 0.35329
|
|
22 10D-2 0.00690 -0.20999 0.00000 0.04643 -0.26733
|
|
23 11D 0 0.18219 -0.27251 0.00000 0.03007 0.65565
|
|
24 11D+1 0.00000 0.00000 -0.20832 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.05320 0.00000 0.00000
|
|
26 11D+2 0.21763 -0.07643 0.00000 0.34039 -0.33059
|
|
27 11D-2 0.13150 -0.02729 0.00000 0.08390 -0.16136
|
|
28 12D 0 0.31727 -0.42297 0.00000 -0.21738 0.64419
|
|
29 12D+1 0.00000 0.00000 -0.45545 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.45742 0.00000 0.00000
|
|
31 12D+2 0.47488 0.23894 0.00000 -0.12719 -0.28361
|
|
32 12D-2 0.19850 -0.14712 0.00000 0.07147 -0.43446
|
|
33 13F 0 0.00000 0.00000 0.20508 0.00000 0.00000
|
|
34 13F+1 -0.01971 0.00306 0.00000 0.34316 0.06793
|
|
35 13F-1 0.21924 -0.34640 0.00000 -0.13681 0.00270
|
|
36 13F+2 0.00000 0.00000 0.27969 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.50498 0.00000 0.00000
|
|
38 13F+3 -0.08932 0.18662 0.00000 -0.04945 -0.29682
|
|
39 13F-3 -0.01302 0.42555 0.00000 -0.21757 -0.04796
|
|
40 14F 0 0.00000 0.00000 -0.38481 0.00000 0.00000
|
|
41 14F+1 0.15878 -0.09099 0.00000 -0.12548 0.09077
|
|
42 14F-1 -0.39268 0.11960 0.00000 0.39579 -0.09839
|
|
43 14F+2 0.00000 0.00000 -0.46635 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.19686 0.00000 0.00000
|
|
45 14F+3 0.06724 -0.33645 0.00000 0.01860 0.02043
|
|
46 14F-3 -0.32778 -0.32951 0.00000 0.74613 0.40434
|
|
47 15G 0 -0.09823 -0.17514 0.00000 0.07838 0.39365
|
|
48 15G+1 0.00000 0.00000 0.16951 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.24055 0.00000 0.00000
|
|
50 15G+2 -0.14937 0.06297 0.00000 0.26641 0.01024
|
|
51 15G-2 0.06734 -0.06398 0.00000 -0.04239 -0.00483
|
|
52 15G+3 0.00000 0.00000 -0.06065 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.23441 0.00000 0.00000
|
|
54 15G+4 -0.09912 0.02083 0.00000 0.31067 0.00307
|
|
55 15G-4 -0.02102 -0.27363 0.00000 0.02074 -0.33529
|
|
56 2 S 1S -0.00139 -0.00048 0.00000 0.01104 0.00217
|
|
57 2S -0.05703 -0.02418 0.00000 0.04752 0.01829
|
|
58 3S -0.02255 -0.00675 0.00000 0.15723 0.03354
|
|
59 4S 0.16902 0.00603 0.00000 1.38183 0.36721
|
|
60 5S -0.58183 0.16806 0.00000 -3.15213 -0.84564
|
|
61 6S -0.17771 -0.12414 0.00000 -0.18532 -0.38771
|
|
62 7PX 0.10539 0.01640 0.00000 0.05392 -0.00919
|
|
63 7PY -0.11913 -0.05652 0.00000 0.24928 0.05159
|
|
64 7PZ 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
65 8PX 0.41308 0.06880 0.00000 0.20737 -0.03945
|
|
66 8PY -0.40505 -0.17239 0.00000 0.77849 0.15598
|
|
67 8PZ 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
68 9PX -0.57301 -0.09345 0.00000 -0.24588 0.09751
|
|
69 9PY 0.55315 0.37984 0.00000 -1.45085 -0.27348
|
|
70 9PZ 0.00000 0.00000 0.05037 0.00000 0.00000
|
|
71 10PX -1.34428 -0.08547 0.00000 -0.85396 -0.63384
|
|
72 10PY 1.14695 -0.20751 0.00000 -0.14190 -0.15678
|
|
73 10PZ 0.00000 0.00000 -0.30180 0.00000 0.00000
|
|
74 11PX -0.17977 -0.06750 0.00000 0.01164 -0.11138
|
|
75 11PY 0.29222 -0.02656 0.00000 0.18090 -0.02561
|
|
76 11PZ 0.00000 0.00000 -0.07461 0.00000 0.00000
|
|
77 12D 0 0.04781 0.15801 0.00000 0.02220 -0.05654
|
|
78 12D+1 0.00000 0.00000 0.09772 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 -0.23839 0.00000 0.00000
|
|
80 12D+2 -0.63044 0.10233 0.00000 -0.41451 -0.07445
|
|
81 12D-2 0.27841 -0.12583 0.00000 0.33547 -0.15291
|
|
82 13D 0 0.10466 0.00771 0.00000 0.62736 0.12244
|
|
83 13D+1 0.00000 0.00000 -0.01382 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 -0.13127 0.00000 0.00000
|
|
85 13D+2 -1.17905 -0.12571 0.00000 0.33970 0.11169
|
|
86 13D-2 0.13932 0.00729 0.00000 -0.03169 0.04264
|
|
87 14D 0 -0.05987 -0.03067 0.00000 -0.15312 0.00803
|
|
88 14D+1 0.00000 0.00000 -0.00467 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.04265 0.00000 0.00000
|
|
90 14D+2 0.34928 0.03203 0.00000 -0.01476 -0.04408
|
|
91 14D-2 -0.05710 -0.01006 0.00000 -0.01133 0.00014
|
|
92 15F 0 0.00000 0.00000 0.07806 0.00000 0.00000
|
|
93 15F+1 0.19242 0.03584 0.00000 0.17570 0.02620
|
|
94 15F-1 -0.19081 0.14777 0.00000 -0.02909 -0.14183
|
|
95 15F+2 0.00000 0.00000 0.13221 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.09197 0.00000 0.00000
|
|
97 15F+3 -0.37489 0.03282 0.00000 -0.27445 -0.01541
|
|
98 15F-3 -0.02081 -0.06998 0.00000 0.21804 0.19947
|
|
99 16F 0 0.00000 0.00000 0.01095 0.00000 0.00000
|
|
100 16F+1 0.09097 0.01373 0.00000 0.03133 0.00521
|
|
101 16F-1 -0.08855 -0.06205 0.00000 0.16652 0.07254
|
|
102 16F+2 0.00000 0.00000 -0.00312 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 -0.03168 0.00000 0.00000
|
|
104 16F+3 -0.09773 -0.00457 0.00000 -0.01732 -0.05679
|
|
105 16F-3 -0.10397 0.03609 0.00000 0.15643 0.05930
|
|
106 17G 0 -0.02647 -0.07079 0.00000 -0.09807 0.06647
|
|
107 17G+1 0.00000 0.00000 -0.02045 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.01838 0.00000 0.00000
|
|
109 17G+2 0.21990 0.00074 0.00000 0.00163 0.02657
|
|
110 17G-2 -0.05271 -0.02750 0.00000 -0.00063 -0.01642
|
|
111 17G+3 0.00000 0.00000 -0.04554 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00464 0.00000 0.00000
|
|
113 17G+4 -0.10954 0.02778 0.00000 -0.22777 -0.16693
|
|
114 17G-4 0.04682 0.00141 0.00000 0.03207 0.01792
|
|
115 3 H 1S -0.80986 -0.17463 0.00000 -0.35009 -0.02283
|
|
116 2S 1.41581 0.29461 0.00000 0.75340 0.06481
|
|
117 3S 1.29506 -0.18235 0.00000 0.77740 0.57692
|
|
118 4S 0.66273 0.12375 0.00000 0.19967 0.08044
|
|
119 5PX -0.96897 -0.21921 0.00000 -0.37631 0.00526
|
|
120 5PY 0.05867 0.09499 0.00000 0.25485 0.14009
|
|
121 5PZ 0.00000 0.00000 0.04861 0.00000 0.00000
|
|
122 6PX 0.47569 0.16422 0.00000 0.13159 -0.09029
|
|
123 6PY 0.01306 -0.06514 0.00000 -0.20786 -0.15833
|
|
124 6PZ 0.00000 0.00000 -0.04503 0.00000 0.00000
|
|
125 7PX -1.40941 -0.09069 0.00000 -0.72130 -0.27710
|
|
126 7PY 0.13027 0.06336 0.00000 0.00110 0.10979
|
|
127 7PZ 0.00000 0.00000 -0.01188 0.00000 0.00000
|
|
128 8D 0 0.24947 0.27818 0.00000 0.29037 -0.26899
|
|
129 8D+1 0.00000 0.00000 0.02590 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00000 -0.17221 0.00000 0.00000
|
|
131 8D+2 -0.35547 0.06259 0.00000 0.01921 -0.17699
|
|
132 8D-2 0.13447 0.05203 0.00000 0.08075 0.12233
|
|
133 9D 0 -0.28522 -0.16932 0.00000 -0.19222 0.14110
|
|
134 9D+1 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
135 9D-1 0.00000 0.00000 0.08319 0.00000 0.00000
|
|
136 9D+2 0.46436 -0.01092 0.00000 0.13461 0.18295
|
|
137 9D-2 -0.16264 -0.01938 0.00000 -0.10676 -0.08474
|
|
138 10F 0 0.00000 0.00000 -0.00647 0.00000 0.00000
|
|
139 10F+1 -0.00282 0.03676 0.00000 -0.01233 -0.04556
|
|
140 10F-1 -0.00363 0.02676 0.00000 -0.02715 0.00506
|
|
141 10F+2 0.00000 0.00000 0.01106 0.00000 0.00000
|
|
142 10F-2 0.00000 0.00000 -0.01826 0.00000 0.00000
|
|
143 10F+3 0.00073 0.00595 0.00000 0.01851 -0.08139
|
|
144 10F-3 0.03802 -0.04503 0.00000 0.09891 0.04740
|
|
145 4 H 1S -0.04045 0.16329 0.00000 0.11746 0.07302
|
|
146 2S 0.00734 -0.10931 0.00000 -0.35409 -0.15227
|
|
147 3S -0.09903 -1.07118 0.00000 -1.35366 -2.01858
|
|
148 4S -0.16528 -0.03351 0.00000 -0.03671 -0.62177
|
|
149 5PX 0.06932 -0.41281 0.00000 0.04297 -0.32131
|
|
150 5PY 0.05992 -0.61071 0.00000 0.40580 0.53287
|
|
151 5PZ 0.00000 0.00000 -0.40453 0.00000 0.00000
|
|
152 6PX -0.10092 0.28794 0.00000 -0.22538 -0.22840
|
|
153 6PY -0.05605 0.73778 0.00000 -0.31920 -0.60475
|
|
154 6PZ 0.00000 0.00000 0.39864 0.00000 0.00000
|
|
155 7PX 0.10028 -0.93583 0.00000 -0.52190 -1.66274
|
|
156 7PY 0.04008 -0.27081 0.00000 0.70616 0.45992
|
|
157 7PZ 0.00000 0.00000 -0.55956 0.00000 0.00000
|
|
158 8D 0 0.11555 -0.20330 0.00000 -0.06349 -0.39911
|
|
159 8D+1 0.00000 0.00000 0.15756 0.00000 0.00000
|
|
160 8D-1 0.00000 0.00000 -0.10214 0.00000 0.00000
|
|
161 8D+2 -0.06294 0.23019 0.00000 -0.01214 0.21390
|
|
162 8D-2 -0.01920 0.10460 0.00000 -0.18718 -0.13711
|
|
163 9D 0 0.04294 0.13268 0.00000 -0.07634 0.59527
|
|
164 9D+1 0.00000 0.00000 -0.35728 0.00000 0.00000
|
|
165 9D-1 0.00000 0.00000 0.11983 0.00000 0.00000
|
|
166 9D+2 0.06019 -0.60619 0.00000 0.07456 -0.89790
|
|
167 9D-2 -0.00342 -0.08038 0.00000 0.48969 0.43701
|
|
168 10F 0 0.00000 0.00000 0.36011 0.00000 0.00000
|
|
169 10F+1 0.15631 -0.03481 0.00000 -0.23207 0.31096
|
|
170 10F-1 0.02145 0.08181 0.00000 -0.08132 -0.09469
|
|
171 10F+2 0.00000 0.00000 -0.12965 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 -0.00148 0.00000 0.00000
|
|
173 10F+3 0.01647 -0.56835 0.00000 0.25841 -0.33737
|
|
174 10F-3 -0.01020 -0.00411 0.00000 0.29442 0.48239
|
|
175 5 H 1S 0.01723 -0.10144 -0.16122 0.05716 0.06161
|
|
176 2S 0.01743 0.10290 0.16902 -0.10531 -0.24927
|
|
177 3S -0.85655 1.07879 1.44990 -1.31288 -0.46206
|
|
178 4S -0.15703 0.02852 0.03720 -0.18760 0.10374
|
|
179 5PX 0.14171 -0.44073 0.00866 -0.11285 0.02143
|
|
180 5PY -0.18252 0.08162 0.40208 0.49642 -0.14005
|
|
181 5PZ -0.02403 0.05625 -0.46924 -0.02208 -0.10796
|
|
182 6PX -0.09760 0.38655 -0.08337 0.12837 0.14739
|
|
183 6PY 0.18598 -0.20599 -0.60068 -0.36568 0.25549
|
|
184 6PZ 0.13872 -0.14144 0.33938 0.16679 0.03177
|
|
185 7PX 0.27612 -0.75200 -0.25481 0.10065 0.41159
|
|
186 7PY -0.02274 -0.26039 -0.00852 0.87507 0.15378
|
|
187 7PZ 0.34517 -0.29237 -1.07695 0.53851 -0.36158
|
|
188 8D 0 0.01610 0.00457 -0.23582 0.01268 -0.16905
|
|
189 8D+1 0.02036 -0.20354 -0.20543 0.09350 -0.02409
|
|
190 8D-1 -0.08149 0.03859 -0.02998 0.14201 -0.03160
|
|
191 8D+2 0.06813 -0.01474 0.03340 -0.17633 0.17632
|
|
192 8D-2 -0.00353 -0.11139 0.09635 0.01475 0.10742
|
|
193 9D 0 -0.13002 -0.06832 0.52087 -0.00847 0.47349
|
|
194 9D+1 -0.22765 0.29614 0.21634 0.08398 -0.04752
|
|
195 9D-1 0.09169 0.09561 0.18763 -0.49319 0.21409
|
|
196 9D+2 -0.06971 0.19977 0.18384 0.18898 -0.10760
|
|
197 9D-2 0.02391 0.23687 0.02104 -0.18062 -0.38014
|
|
198 10F 0 0.01598 0.13192 -0.39101 -0.09691 -0.11575
|
|
199 10F+1 0.22913 0.02706 -0.08812 -0.24870 -0.09771
|
|
200 10F-1 -0.04787 -0.04399 -0.14241 0.20300 -0.42210
|
|
201 10F+2 0.15204 -0.32014 -0.16599 -0.22319 0.03679
|
|
202 10F-2 -0.04285 -0.11460 -0.05651 0.13650 0.14610
|
|
203 10F+3 0.01336 0.00424 -0.23162 -0.06006 -0.14253
|
|
204 10F-3 -0.01395 -0.07208 -0.14800 -0.01561 0.16561
|
|
205 6 H 1S 0.01723 -0.10144 0.16122 0.05716 0.06161
|
|
206 2S 0.01743 0.10290 -0.16902 -0.10531 -0.24927
|
|
207 3S -0.85655 1.07879 -1.44990 -1.31288 -0.46206
|
|
208 4S -0.15703 0.02852 -0.03720 -0.18760 0.10374
|
|
209 5PX 0.14171 -0.44073 -0.00866 -0.11285 0.02143
|
|
210 5PY -0.18252 0.08162 -0.40208 0.49642 -0.14005
|
|
211 5PZ 0.02403 -0.05625 -0.46924 0.02208 0.10796
|
|
212 6PX -0.09760 0.38655 0.08337 0.12837 0.14739
|
|
213 6PY 0.18598 -0.20599 0.60068 -0.36568 0.25549
|
|
214 6PZ -0.13872 0.14144 0.33938 -0.16679 -0.03177
|
|
215 7PX 0.27612 -0.75200 0.25481 0.10065 0.41159
|
|
216 7PY -0.02274 -0.26039 0.00852 0.87507 0.15378
|
|
217 7PZ -0.34517 0.29237 -1.07695 -0.53851 0.36158
|
|
218 8D 0 0.01610 0.00457 0.23582 0.01268 -0.16905
|
|
219 8D+1 -0.02036 0.20354 -0.20543 -0.09350 0.02409
|
|
220 8D-1 0.08149 -0.03859 -0.02998 -0.14201 0.03160
|
|
221 8D+2 0.06813 -0.01474 -0.03340 -0.17633 0.17632
|
|
222 8D-2 -0.00353 -0.11139 -0.09635 0.01475 0.10742
|
|
223 9D 0 -0.13002 -0.06832 -0.52087 -0.00847 0.47349
|
|
224 9D+1 0.22765 -0.29614 0.21634 -0.08398 0.04752
|
|
225 9D-1 -0.09169 -0.09561 0.18763 0.49319 -0.21409
|
|
226 9D+2 -0.06971 0.19977 -0.18384 0.18898 -0.10760
|
|
227 9D-2 0.02391 0.23687 -0.02104 -0.18062 -0.38014
|
|
228 10F 0 -0.01598 -0.13192 -0.39101 0.09691 0.11575
|
|
229 10F+1 0.22913 0.02706 0.08812 -0.24870 -0.09771
|
|
230 10F-1 -0.04787 -0.04399 0.14241 0.20300 -0.42210
|
|
231 10F+2 -0.15204 0.32014 -0.16599 0.22319 -0.03679
|
|
232 10F-2 0.04285 0.11460 -0.05651 -0.13650 -0.14610
|
|
233 10F+3 0.01336 0.00424 0.23162 -0.06006 -0.14253
|
|
234 10F-3 -0.01395 -0.07208 0.14800 -0.01561 0.16561
|
|
196 197 198 199 200
|
|
V V V V V
|
|
Eigenvalues -- 8.27316 8.29573 8.33414 8.36716 8.40101
|
|
1 1 C 1S 0.00000 -0.03457 0.00000 -0.00230 0.00000
|
|
2 2S 0.00000 0.21740 0.00000 0.06881 0.00000
|
|
3 3S 0.00000 1.10652 0.00000 0.22426 0.00000
|
|
4 4S 0.00000 5.29710 0.00000 2.25033 0.00000
|
|
5 5S 0.00000 2.49916 0.00000 0.99453 0.00000
|
|
6 6PX 0.00000 -0.04052 0.00000 0.05379 0.00000
|
|
7 6PY 0.00000 -0.17907 0.00000 -0.06039 0.00000
|
|
8 6PZ -0.20410 0.00000 -0.01570 0.00000 -0.02548
|
|
9 7PX 0.00000 0.36076 0.00000 -0.33777 0.00000
|
|
10 7PY 0.00000 1.25031 0.00000 0.46720 0.00000
|
|
11 7PZ 1.63504 0.00000 -0.11000 0.00000 0.08489
|
|
12 8PX 0.00000 -0.24072 0.00000 0.21922 0.00000
|
|
13 8PY 0.00000 0.12475 0.00000 -0.13712 0.00000
|
|
14 8PZ 0.38347 0.00000 0.15911 0.00000 0.28390
|
|
15 9PX 0.00000 -0.03374 0.00000 -0.09136 0.00000
|
|
16 9PY 0.00000 0.10409 0.00000 -0.03194 0.00000
|
|
17 9PZ 0.34366 0.00000 0.04092 0.00000 0.08528
|
|
18 10D 0 0.00000 0.40132 0.00000 0.08172 0.00000
|
|
19 10D+1 0.38055 0.00000 -0.06423 0.00000 -0.00388
|
|
20 10D-1 0.31198 0.00000 -0.05609 0.00000 -0.01778
|
|
21 10D+2 0.00000 0.38981 0.00000 0.25924 0.00000
|
|
22 10D-2 0.00000 0.06068 0.00000 0.04368 0.00000
|
|
23 11D 0 0.00000 -0.59077 0.00000 0.01021 0.00000
|
|
24 11D+1 -0.95074 0.00000 -0.05317 0.00000 -0.05888
|
|
25 11D-1 0.16633 0.00000 0.07233 0.00000 0.08884
|
|
26 11D+2 0.00000 -0.42568 0.00000 -0.49352 0.00000
|
|
27 11D-2 0.00000 0.07001 0.00000 -0.22292 0.00000
|
|
28 12D 0 0.00000 -0.38718 0.00000 0.26308 0.00000
|
|
29 12D+1 -0.86685 0.00000 -0.00556 0.00000 -0.06124
|
|
30 12D-1 0.26996 0.00000 0.20557 0.00000 0.18117
|
|
31 12D+2 0.00000 0.13389 0.00000 -0.28283 0.00000
|
|
32 12D-2 0.00000 0.29710 0.00000 -0.19007 0.00000
|
|
33 13F 0 0.26577 0.00000 -0.03297 0.00000 0.07196
|
|
34 13F+1 0.00000 0.35596 0.00000 0.09303 0.00000
|
|
35 13F-1 0.00000 0.09145 0.00000 0.06643 0.00000
|
|
36 13F+2 0.24594 0.00000 -0.08316 0.00000 -0.06253
|
|
37 13F-2 -0.02414 0.00000 -0.07893 0.00000 -0.03767
|
|
38 13F+3 0.00000 -0.00986 0.00000 -0.11277 0.00000
|
|
39 13F-3 0.00000 0.12242 0.00000 -0.03844 0.00000
|
|
40 14F 0 -0.24557 0.00000 0.08919 0.00000 -0.01029
|
|
41 14F+1 0.00000 0.21960 0.00000 0.10618 0.00000
|
|
42 14F-1 0.00000 0.26951 0.00000 0.07178 0.00000
|
|
43 14F+2 -0.26118 0.00000 0.08822 0.00000 0.04092
|
|
44 14F-2 0.36644 0.00000 0.08053 0.00000 0.09238
|
|
45 14F+3 0.00000 -0.14892 0.00000 0.19434 0.00000
|
|
46 14F-3 0.00000 0.13333 0.00000 0.18527 0.00000
|
|
47 15G 0 0.00000 -0.09932 0.00000 0.13866 0.00000
|
|
48 15G+1 0.15918 0.00000 0.06201 0.00000 0.06856
|
|
49 15G-1 0.21104 0.00000 -0.08433 0.00000 -0.01795
|
|
50 15G+2 0.00000 -0.04808 0.00000 -0.03820 0.00000
|
|
51 15G-2 0.00000 0.42861 0.00000 0.17567 0.00000
|
|
52 15G+3 -0.49041 0.00000 0.01373 0.00000 -0.03671
|
|
53 15G-3 0.08131 0.00000 -0.05674 0.00000 -0.05722
|
|
54 15G+4 0.00000 0.12156 0.00000 -0.06571 0.00000
|
|
55 15G-4 0.00000 -0.08666 0.00000 -0.08926 0.00000
|
|
56 2 S 1S 0.00000 0.00353 0.00000 0.00096 0.00000
|
|
57 2S 0.00000 0.00732 0.00000 -0.00400 0.00000
|
|
58 3S 0.00000 0.05404 0.00000 0.01858 0.00000
|
|
59 4S 0.00000 0.49900 0.00000 0.25864 0.00000
|
|
60 5S 0.00000 -0.73355 0.00000 -0.28461 0.00000
|
|
61 6S 0.00000 -0.81624 0.00000 -0.75729 0.00000
|
|
62 7PX 0.00000 0.01303 0.00000 -0.00907 0.00000
|
|
63 7PY 0.00000 0.02006 0.00000 0.04440 0.00000
|
|
64 7PZ 0.03414 0.00000 -0.03052 0.00000 0.09425
|
|
65 8PX 0.00000 0.03539 0.00000 -0.03730 0.00000
|
|
66 8PY 0.00000 0.07590 0.00000 0.15358 0.00000
|
|
67 8PZ 0.11108 0.00000 -0.10221 0.00000 0.30181
|
|
68 9PX 0.00000 -0.10563 0.00000 0.06888 0.00000
|
|
69 9PY 0.00000 0.02443 0.00000 -0.08516 0.00000
|
|
70 9PZ -0.21083 0.00000 0.12823 0.00000 -0.46836
|
|
71 10PX 0.00000 0.19163 0.00000 -0.12297 0.00000
|
|
72 10PY 0.00000 -0.91061 0.00000 -0.73683 0.00000
|
|
73 10PZ 0.13195 0.00000 0.10616 0.00000 0.03601
|
|
74 11PX 0.00000 -0.05343 0.00000 -0.03758 0.00000
|
|
75 11PY 0.00000 -0.20352 0.00000 -0.18440 0.00000
|
|
76 11PZ 0.02190 0.00000 -0.00366 0.00000 0.08451
|
|
77 12D 0 0.00000 0.22597 0.00000 0.21715 0.00000
|
|
78 12D+1 0.17752 0.00000 -0.01574 0.00000 0.18182
|
|
79 12D-1 0.15823 0.00000 0.18023 0.00000 0.10137
|
|
80 12D+2 0.00000 0.23862 0.00000 0.35252 0.00000
|
|
81 12D-2 0.00000 0.10912 0.00000 -0.02720 0.00000
|
|
82 13D 0 0.00000 0.18960 0.00000 0.10264 0.00000
|
|
83 13D+1 0.03989 0.00000 0.20755 0.00000 -0.65721
|
|
84 13D-1 -0.13176 0.00000 0.05741 0.00000 0.09233
|
|
85 13D+2 0.00000 0.42042 0.00000 0.12784 0.00000
|
|
86 13D-2 0.00000 0.18565 0.00000 -0.28745 0.00000
|
|
87 14D 0 0.00000 -0.05371 0.00000 -0.02358 0.00000
|
|
88 14D+1 -0.03406 0.00000 -0.06105 0.00000 0.18515
|
|
89 14D-1 0.02886 0.00000 -0.02248 0.00000 -0.03012
|
|
90 14D+2 0.00000 -0.11623 0.00000 -0.05182 0.00000
|
|
91 14D-2 0.00000 -0.05413 0.00000 0.09932 0.00000
|
|
92 15F 0 -0.04796 0.00000 -0.08571 0.00000 0.07189
|
|
93 15F+1 0.00000 -0.06781 0.00000 0.10551 0.00000
|
|
94 15F-1 0.00000 0.18453 0.00000 0.09717 0.00000
|
|
95 15F+2 -0.01449 0.00000 0.01713 0.00000 -0.18268
|
|
96 15F-2 0.26023 0.00000 0.19784 0.00000 0.14494
|
|
97 15F+3 0.00000 -0.07153 0.00000 0.11752 0.00000
|
|
98 15F-3 0.00000 0.16810 0.00000 0.05409 0.00000
|
|
99 16F 0 0.05838 0.00000 -0.08146 0.00000 0.24361
|
|
100 16F+1 0.00000 0.01628 0.00000 -0.00587 0.00000
|
|
101 16F-1 0.00000 0.02427 0.00000 0.07746 0.00000
|
|
102 16F+2 0.07165 0.00000 0.08747 0.00000 -0.28861
|
|
103 16F-2 -0.05587 0.00000 -0.05227 0.00000 0.05215
|
|
104 16F+3 0.00000 0.07365 0.00000 -0.11625 0.00000
|
|
105 16F-3 0.00000 0.19574 0.00000 -0.15348 0.00000
|
|
106 17G 0 0.00000 -0.04043 0.00000 -0.06429 0.00000
|
|
107 17G+1 -0.05850 0.00000 -0.11850 0.00000 0.31368
|
|
108 17G-1 0.03160 0.00000 -0.06811 0.00000 -0.07138
|
|
109 17G+2 0.00000 -0.10563 0.00000 0.02492 0.00000
|
|
110 17G-2 0.00000 -0.02916 0.00000 0.07787 0.00000
|
|
111 17G+3 -0.09586 0.00000 0.10514 0.00000 -0.28779
|
|
112 17G-3 0.05365 0.00000 0.04101 0.00000 0.11188
|
|
113 17G+4 0.00000 -0.00490 0.00000 -0.09452 0.00000
|
|
114 17G-4 0.00000 0.07922 0.00000 -0.23191 0.00000
|
|
115 3 H 1S 0.00000 0.03732 0.00000 0.06633 0.00000
|
|
116 2S 0.00000 -0.09063 0.00000 -0.15638 0.00000
|
|
117 3S 0.00000 0.07772 0.00000 0.17037 0.00000
|
|
118 4S 0.00000 0.07881 0.00000 0.00999 0.00000
|
|
119 5PX 0.00000 0.09075 0.00000 -0.00023 0.00000
|
|
120 5PY 0.00000 0.34689 0.00000 -0.76497 0.00000
|
|
121 5PZ 0.12352 0.00000 0.43651 0.00000 -1.34729
|
|
122 6PX 0.00000 -0.07346 0.00000 0.03595 0.00000
|
|
123 6PY 0.00000 -0.42367 0.00000 0.92157 0.00000
|
|
124 6PZ -0.13489 0.00000 -0.53092 0.00000 1.69154
|
|
125 7PX 0.00000 -0.00573 0.00000 -0.03571 0.00000
|
|
126 7PY 0.00000 0.06807 0.00000 -0.19553 0.00000
|
|
127 7PZ 0.02815 0.00000 0.11106 0.00000 -0.39463
|
|
128 8D 0 0.00000 -0.25691 0.00000 0.69631 0.00000
|
|
129 8D+1 0.04619 0.00000 0.34247 0.00000 -0.49570
|
|
130 8D-1 0.07118 0.00000 1.12172 0.00000 0.42858
|
|
131 8D+2 0.00000 -0.10669 0.00000 0.32831 0.00000
|
|
132 8D-2 0.00000 0.03854 0.00000 -0.53170 0.00000
|
|
133 9D 0 0.00000 0.15364 0.00000 -0.45001 0.00000
|
|
134 9D+1 -0.02386 0.00000 -0.02891 0.00000 -0.26692
|
|
135 9D-1 -0.07630 0.00000 -0.71969 0.00000 -0.20295
|
|
136 9D+2 0.00000 0.10218 0.00000 -0.28349 0.00000
|
|
137 9D-2 0.00000 0.12337 0.00000 0.03645 0.00000
|
|
138 10F 0 -0.00781 0.00000 0.10054 0.00000 -0.28192
|
|
139 10F+1 0.00000 -0.01954 0.00000 0.09328 0.00000
|
|
140 10F-1 0.00000 0.03660 0.00000 -0.08038 0.00000
|
|
141 10F+2 0.00521 0.00000 -0.06876 0.00000 0.37926
|
|
142 10F-2 0.03596 0.00000 0.18684 0.00000 -0.04837
|
|
143 10F+3 0.00000 -0.07389 0.00000 0.14919 0.00000
|
|
144 10F-3 0.00000 -0.14004 0.00000 0.17503 0.00000
|
|
145 4 H 1S 0.00000 0.17490 0.00000 0.00681 0.00000
|
|
146 2S 0.00000 -0.56758 0.00000 -0.05355 0.00000
|
|
147 3S 0.00000 -1.87703 0.00000 -0.40531 0.00000
|
|
148 4S 0.00000 -0.29184 0.00000 -0.16874 0.00000
|
|
149 5PX 0.00000 -0.17879 0.00000 -0.02554 0.00000
|
|
150 5PY 0.00000 -0.08463 0.00000 0.19292 0.00000
|
|
151 5PZ -0.07153 0.00000 -0.01208 0.00000 0.00980
|
|
152 6PX 0.00000 -0.27839 0.00000 -0.21243 0.00000
|
|
153 6PY 0.00000 0.20576 0.00000 -0.34564 0.00000
|
|
154 6PZ -0.18784 0.00000 -0.00250 0.00000 -0.04380
|
|
155 7PX 0.00000 -0.94860 0.00000 -0.41921 0.00000
|
|
156 7PY 0.00000 0.29343 0.00000 -0.09825 0.00000
|
|
157 7PZ -0.71929 0.00000 -0.09923 0.00000 -0.07254
|
|
158 8D 0 0.00000 0.15500 0.00000 -0.11105 0.00000
|
|
159 8D+1 0.29017 0.00000 0.05457 0.00000 0.02346
|
|
160 8D-1 -0.02086 0.00000 0.04195 0.00000 0.11870
|
|
161 8D+2 0.00000 0.28724 0.00000 0.15216 0.00000
|
|
162 8D-2 0.00000 -0.13478 0.00000 0.06401 0.00000
|
|
163 9D 0 0.00000 0.28465 0.00000 0.29712 0.00000
|
|
164 9D+1 -0.63480 0.00000 -0.08068 0.00000 -0.03188
|
|
165 9D-1 0.48385 0.00000 -0.00765 0.00000 -0.01978
|
|
166 9D+2 0.00000 -0.52215 0.00000 -0.40256 0.00000
|
|
167 9D-2 0.00000 0.16959 0.00000 -0.11701 0.00000
|
|
168 10F 0 0.25218 0.00000 0.03950 0.00000 0.01835
|
|
169 10F+1 0.00000 0.37826 0.00000 0.28007 0.00000
|
|
170 10F-1 0.00000 -0.01230 0.00000 -0.04393 0.00000
|
|
171 10F+2 -0.04643 0.00000 -0.01905 0.00000 0.03911
|
|
172 10F-2 0.57275 0.00000 -0.00632 0.00000 0.02673
|
|
173 10F+3 0.00000 -0.21188 0.00000 -0.10513 0.00000
|
|
174 10F-3 0.00000 0.02035 0.00000 0.04280 0.00000
|
|
175 5 H 1S -0.01740 0.13605 -0.02292 0.06158 -0.00283
|
|
176 2S 0.09941 -0.42296 -0.02704 -0.21495 -0.03956
|
|
177 3S -0.66094 -1.83396 -0.06912 -0.71965 -0.25868
|
|
178 4S -0.40130 -0.39018 0.03317 -0.06259 -0.04080
|
|
179 5PX 0.11995 0.07659 -0.00819 0.12602 0.05452
|
|
180 5PY 0.48219 0.18206 -0.01185 -0.05999 0.04030
|
|
181 5PZ 0.07655 0.22192 -0.07390 0.05660 -0.07028
|
|
182 6PX 0.13800 0.13846 0.00191 -0.00681 -0.02957
|
|
183 6PY -0.63922 -0.15120 0.01608 0.12646 -0.04630
|
|
184 6PZ 0.14736 0.29335 0.04678 0.05970 0.10423
|
|
185 7PX 0.76876 0.38148 0.02219 0.43800 0.16834
|
|
186 7PY 0.24776 0.29959 -0.05153 0.10064 0.02888
|
|
187 7PZ 0.55598 1.22346 -0.13325 0.21292 -0.00829
|
|
188 8D 0 -0.00318 0.27485 -0.01093 0.00422 -0.01151
|
|
189 8D+1 0.37222 0.09291 -0.06545 0.04607 0.00191
|
|
190 8D-1 0.03578 0.13372 -0.05962 0.11202 -0.04176
|
|
191 8D+2 -0.09356 0.12616 0.07639 0.19669 0.03317
|
|
192 8D-2 0.07971 0.11005 0.06775 -0.00379 0.09367
|
|
193 9D 0 -0.20742 -0.71541 0.08873 -0.02272 0.05762
|
|
194 9D+1 -0.76503 -0.58410 0.05899 -0.25523 -0.07303
|
|
195 9D-1 -0.10558 -0.33395 0.10242 -0.07913 0.04729
|
|
196 9D+2 -0.16526 -0.09000 -0.03191 -0.17971 -0.03759
|
|
197 9D-2 -0.39157 -0.06147 -0.02656 -0.10024 -0.08450
|
|
198 10F 0 -0.01411 0.10236 -0.03186 -0.01261 -0.05375
|
|
199 10F+1 0.28852 0.53641 0.00043 0.14169 0.03393
|
|
200 10F-1 0.07395 0.29957 -0.08266 -0.01738 -0.05140
|
|
201 10F+2 0.12462 0.03224 0.01607 0.08879 0.02956
|
|
202 10F-2 0.43912 0.11751 -0.03691 0.07493 0.02928
|
|
203 10F+3 -0.13753 -0.03832 -0.01884 -0.04836 -0.02506
|
|
204 10F-3 0.23397 -0.02426 -0.01297 0.04962 0.01097
|
|
205 6 H 1S 0.01740 0.13605 0.02292 0.06158 0.00283
|
|
206 2S -0.09941 -0.42296 0.02704 -0.21495 0.03956
|
|
207 3S 0.66094 -1.83396 0.06912 -0.71965 0.25868
|
|
208 4S 0.40130 -0.39018 -0.03317 -0.06259 0.04080
|
|
209 5PX -0.11995 0.07659 0.00819 0.12602 -0.05452
|
|
210 5PY -0.48219 0.18206 0.01185 -0.05999 -0.04030
|
|
211 5PZ 0.07655 -0.22192 -0.07390 -0.05660 -0.07028
|
|
212 6PX -0.13800 0.13846 -0.00191 -0.00681 0.02957
|
|
213 6PY 0.63922 -0.15120 -0.01608 0.12646 0.04630
|
|
214 6PZ 0.14736 -0.29335 0.04678 -0.05970 0.10423
|
|
215 7PX -0.76876 0.38148 -0.02219 0.43800 -0.16834
|
|
216 7PY -0.24776 0.29959 0.05153 0.10064 -0.02888
|
|
217 7PZ 0.55598 -1.22346 -0.13325 -0.21292 -0.00829
|
|
218 8D 0 0.00318 0.27485 0.01093 0.00422 0.01151
|
|
219 8D+1 0.37222 -0.09291 -0.06545 -0.04607 0.00191
|
|
220 8D-1 0.03578 -0.13372 -0.05962 -0.11202 -0.04176
|
|
221 8D+2 0.09356 0.12616 -0.07639 0.19669 -0.03317
|
|
222 8D-2 -0.07971 0.11005 -0.06775 -0.00379 -0.09367
|
|
223 9D 0 0.20742 -0.71541 -0.08873 -0.02272 -0.05762
|
|
224 9D+1 -0.76503 0.58410 0.05899 0.25523 -0.07303
|
|
225 9D-1 -0.10558 0.33395 0.10242 0.07913 0.04729
|
|
226 9D+2 0.16526 -0.09000 0.03191 -0.17971 0.03759
|
|
227 9D-2 0.39157 -0.06147 0.02656 -0.10024 0.08450
|
|
228 10F 0 -0.01411 -0.10236 -0.03186 0.01261 -0.05375
|
|
229 10F+1 -0.28852 0.53641 -0.00043 0.14169 -0.03393
|
|
230 10F-1 -0.07395 0.29957 0.08266 -0.01738 0.05140
|
|
231 10F+2 0.12462 -0.03224 0.01607 -0.08879 0.02956
|
|
232 10F-2 0.43912 -0.11751 -0.03691 -0.07493 0.02928
|
|
233 10F+3 0.13753 -0.03832 0.01884 -0.04836 0.02506
|
|
234 10F-3 -0.23397 -0.02426 0.01297 0.04962 -0.01097
|
|
201 202 203 204 205
|
|
V V V V V
|
|
Eigenvalues -- 8.56800 8.64071 8.66741 8.69292 8.70326
|
|
1 1 C 1S 0.02155 0.00000 0.00954 0.01664 0.00000
|
|
2 2S -0.05675 0.00000 -0.01031 -0.05082 0.00000
|
|
3 3S -1.13955 0.00000 0.00437 -1.68318 0.00000
|
|
4 4S 4.28467 0.00000 -0.71691 7.63001 0.00000
|
|
5 5S 1.51569 0.00000 -0.17256 1.47635 0.00000
|
|
6 6PX 0.07349 0.00000 -0.34934 -0.04151 0.00000
|
|
7 6PY -0.14842 0.00000 0.01877 -0.33009 0.00000
|
|
8 6PZ 0.00000 -0.36209 0.00000 0.00000 0.01611
|
|
9 7PX 0.01070 0.00000 1.02950 0.10746 0.00000
|
|
10 7PY 0.25233 0.00000 -0.03678 0.76988 0.00000
|
|
11 7PZ 0.00000 0.98611 0.00000 0.00000 -0.06620
|
|
12 8PX -0.23320 0.00000 1.11447 0.42387 0.00000
|
|
13 8PY 1.22237 0.00000 0.08512 1.07883 0.00000
|
|
14 8PZ 0.00000 0.77074 0.00000 0.00000 -0.14866
|
|
15 9PX 0.19877 0.00000 0.14898 0.00663 0.00000
|
|
16 9PY -0.00657 0.00000 0.03177 0.14436 0.00000
|
|
17 9PZ 0.00000 0.09326 0.00000 0.00000 0.01995
|
|
18 10D 0 0.01699 0.00000 -0.09511 -0.17828 0.00000
|
|
19 10D+1 0.00000 -0.24454 0.00000 0.00000 -0.03209
|
|
20 10D-1 0.00000 -0.01993 0.00000 0.00000 -0.00825
|
|
21 10D+2 -0.25366 0.00000 0.12797 -0.29727 0.00000
|
|
22 10D-2 -0.11445 0.00000 -0.03669 -0.00437 0.00000
|
|
23 11D 0 -0.01116 0.00000 0.07916 0.19838 0.00000
|
|
24 11D+1 0.00000 0.55776 0.00000 0.00000 0.24702
|
|
25 11D-1 0.00000 0.36930 0.00000 0.00000 0.02768
|
|
26 11D+2 0.80149 0.00000 -0.13297 0.70244 0.00000
|
|
27 11D-2 0.27142 0.00000 0.43342 0.11320 0.00000
|
|
28 12D 0 -0.42500 0.00000 -0.70245 -0.27833 0.00000
|
|
29 12D+1 0.00000 -0.24867 0.00000 0.00000 0.28028
|
|
30 12D-1 0.00000 -0.76425 0.00000 0.00000 -0.31788
|
|
31 12D+2 0.36597 0.00000 0.44743 -0.03884 0.00000
|
|
32 12D-2 0.48098 0.00000 0.15243 0.29959 0.00000
|
|
33 13F 0 0.00000 -0.07506 0.00000 0.00000 -0.28093
|
|
34 13F+1 0.13101 0.00000 -0.00243 -0.05468 0.00000
|
|
35 13F-1 -0.08771 0.00000 -0.01587 0.11808 0.00000
|
|
36 13F+2 0.00000 -0.10499 0.00000 0.00000 0.23569
|
|
37 13F-2 0.00000 0.04269 0.00000 0.00000 0.03892
|
|
38 13F+3 0.16712 0.00000 -0.06579 -0.11074 0.00000
|
|
39 13F-3 0.04749 0.00000 -0.09244 0.07942 0.00000
|
|
40 14F 0 0.00000 0.35878 0.00000 0.00000 1.09014
|
|
41 14F+1 0.23198 0.00000 -0.07586 1.32096 0.00000
|
|
42 14F-1 0.18201 0.00000 0.28994 0.08238 0.00000
|
|
43 14F+2 0.00000 0.40895 0.00000 0.00000 -0.99568
|
|
44 14F-2 0.00000 0.42287 0.00000 0.00000 -0.06234
|
|
45 14F+3 -0.43499 0.00000 0.60940 -0.07502 0.00000
|
|
46 14F-3 0.21026 0.00000 0.11365 0.04018 0.00000
|
|
47 15G 0 -0.10620 0.00000 -0.18397 -0.05689 0.00000
|
|
48 15G+1 0.00000 0.06506 0.00000 0.00000 -0.04563
|
|
49 15G-1 0.00000 0.10753 0.00000 0.00000 0.16382
|
|
50 15G+2 0.08582 0.00000 0.12449 0.01513 0.00000
|
|
51 15G-2 0.02109 0.00000 -0.03433 0.24580 0.00000
|
|
52 15G+3 0.00000 -0.03588 0.00000 0.00000 0.08455
|
|
53 15G-3 0.00000 0.06381 0.00000 0.00000 -0.10704
|
|
54 15G+4 0.16245 0.00000 0.06411 0.06737 0.00000
|
|
55 15G-4 -0.14905 0.00000 0.01156 -0.08340 0.00000
|
|
56 2 S 1S 0.00010 0.00000 0.00313 -0.00028 0.00000
|
|
57 2S -0.00537 0.00000 0.03791 -0.02383 0.00000
|
|
58 3S 0.00297 0.00000 0.03740 0.00293 0.00000
|
|
59 4S 0.14726 0.00000 0.06859 0.23274 0.00000
|
|
60 5S -0.53340 0.00000 -0.24877 -0.49555 0.00000
|
|
61 6S 0.38844 0.00000 0.31069 0.39831 0.00000
|
|
62 7PX 0.00719 0.00000 -0.02645 -0.01281 0.00000
|
|
63 7PY 0.15959 0.00000 0.09651 -0.00077 0.00000
|
|
64 7PZ 0.00000 -0.03509 0.00000 0.00000 -0.00127
|
|
65 8PX 0.04082 0.00000 -0.08713 -0.04078 0.00000
|
|
66 8PY 0.48094 0.00000 0.27692 0.00596 0.00000
|
|
67 8PZ 0.00000 -0.11394 0.00000 0.00000 -0.00309
|
|
68 9PX -0.01928 0.00000 0.16788 0.02995 0.00000
|
|
69 9PY -0.96829 0.00000 -0.57971 0.00624 0.00000
|
|
70 9PZ 0.00000 0.23415 0.00000 0.00000 0.03207
|
|
71 10PX -0.02071 0.00000 -0.05287 0.54746 0.00000
|
|
72 10PY 0.45264 0.00000 0.21288 -0.39257 0.00000
|
|
73 10PZ 0.00000 -0.31444 0.00000 0.00000 -0.16715
|
|
74 11PX 0.03868 0.00000 -0.05382 0.06413 0.00000
|
|
75 11PY 0.27974 0.00000 0.17026 0.06632 0.00000
|
|
76 11PZ 0.00000 -0.04503 0.00000 0.00000 -0.01353
|
|
77 12D 0 -0.11767 0.00000 0.00644 -0.11142 0.00000
|
|
78 12D+1 0.00000 0.06059 0.00000 0.00000 -0.01627
|
|
79 12D-1 0.00000 -0.25526 0.00000 0.00000 -0.10456
|
|
80 12D+2 -0.58439 0.00000 -0.39907 0.24440 0.00000
|
|
81 12D-2 0.43958 0.00000 0.01513 -0.10030 0.00000
|
|
82 13D 0 0.02806 0.00000 0.06834 0.07009 0.00000
|
|
83 13D+1 0.00000 0.00500 0.00000 0.00000 -0.02654
|
|
84 13D-1 0.00000 0.13176 0.00000 0.00000 -0.06579
|
|
85 13D+2 -0.00178 0.00000 -0.01127 0.23788 0.00000
|
|
86 13D-2 -0.62311 0.00000 -0.07435 0.32437 0.00000
|
|
87 14D 0 -0.00280 0.00000 -0.01648 -0.02196 0.00000
|
|
88 14D+1 0.00000 -0.01722 0.00000 0.00000 0.00450
|
|
89 14D-1 0.00000 -0.03668 0.00000 0.00000 0.02740
|
|
90 14D+2 0.07715 0.00000 0.04432 -0.05453 0.00000
|
|
91 14D-2 0.14890 0.00000 -0.02104 -0.08548 0.00000
|
|
92 15F 0 0.00000 0.05632 0.00000 0.00000 0.00894
|
|
93 15F+1 -0.01983 0.00000 -0.01298 -0.06958 0.00000
|
|
94 15F-1 -0.04256 0.00000 0.08898 -0.01726 0.00000
|
|
95 15F+2 0.00000 0.05214 0.00000 0.00000 0.09090
|
|
96 15F-2 0.00000 0.11359 0.00000 0.00000 -0.02901
|
|
97 15F+3 -0.40797 0.00000 -0.28647 0.17340 0.00000
|
|
98 15F-3 -0.36835 0.00000 -0.26847 0.06283 0.00000
|
|
99 16F 0 0.00000 -0.03701 0.00000 0.00000 0.01168
|
|
100 16F+1 -0.01072 0.00000 -0.01972 -0.01014 0.00000
|
|
101 16F-1 0.11050 0.00000 0.06280 -0.01634 0.00000
|
|
102 16F+2 0.00000 -0.07979 0.00000 0.00000 0.00236
|
|
103 16F-2 0.00000 0.00048 0.00000 0.00000 0.00226
|
|
104 16F+3 0.02283 0.00000 -0.10677 -0.04404 0.00000
|
|
105 16F-3 -0.20395 0.00000 -0.06393 0.08061 0.00000
|
|
106 17G 0 0.03127 0.00000 -0.01971 0.02257 0.00000
|
|
107 17G+1 0.00000 -0.00761 0.00000 0.00000 -0.01060
|
|
108 17G-1 0.00000 -0.03223 0.00000 0.00000 -0.01996
|
|
109 17G+2 0.04437 0.00000 -0.02041 0.01200 0.00000
|
|
110 17G-2 0.10405 0.00000 0.02984 -0.07568 0.00000
|
|
111 17G+3 0.00000 -0.08483 0.00000 0.00000 0.02710
|
|
112 17G-3 0.00000 -0.01147 0.00000 0.00000 0.07252
|
|
113 17G+4 -0.14481 0.00000 -0.11013 0.11666 0.00000
|
|
114 17G-4 -0.35655 0.00000 -0.21294 0.08641 0.00000
|
|
115 3 H 1S -0.09745 0.00000 -0.10748 0.01483 0.00000
|
|
116 2S 0.26213 0.00000 0.27612 -0.05454 0.00000
|
|
117 3S 0.06351 0.00000 0.00065 -0.67628 0.00000
|
|
118 4S -0.03012 0.00000 0.04023 -0.03741 0.00000
|
|
119 5PX -0.18223 0.00000 -0.08815 0.03669 0.00000
|
|
120 5PY -1.03632 0.00000 -0.38235 0.26458 0.00000
|
|
121 5PZ 0.00000 -0.02428 0.00000 0.00000 0.03106
|
|
122 6PX 0.23851 0.00000 0.07754 -0.00500 0.00000
|
|
123 6PY 1.42120 0.00000 0.56402 -0.38438 0.00000
|
|
124 6PZ 0.00000 0.03842 0.00000 0.00000 -0.05257
|
|
125 7PX -0.04541 0.00000 0.01937 0.25202 0.00000
|
|
126 7PY -0.41936 0.00000 0.01983 -0.01841 0.00000
|
|
127 7PZ 0.00000 0.02367 0.00000 0.00000 0.02695
|
|
128 8D 0 -0.41141 0.00000 -0.31537 0.05029 0.00000
|
|
129 8D+1 0.00000 0.00949 0.00000 0.00000 0.08474
|
|
130 8D-1 0.00000 -0.05514 0.00000 0.00000 -0.09509
|
|
131 8D+2 -0.42790 0.00000 -0.13599 0.10278 0.00000
|
|
132 8D-2 -0.26408 0.00000 0.22344 -0.03415 0.00000
|
|
133 9D 0 0.33237 0.00000 0.25452 -0.03447 0.00000
|
|
134 9D+1 0.00000 -0.04423 0.00000 0.00000 -0.05446
|
|
135 9D-1 0.00000 0.03079 0.00000 0.00000 0.04482
|
|
136 9D+2 0.10840 0.00000 0.02343 -0.05752 0.00000
|
|
137 9D-2 -0.30557 0.00000 -0.41903 0.20856 0.00000
|
|
138 10F 0 0.00000 -0.01592 0.00000 0.00000 -0.01834
|
|
139 10F+1 -0.08314 0.00000 -0.05409 0.02413 0.00000
|
|
140 10F-1 -0.05859 0.00000 -0.02366 0.03528 0.00000
|
|
141 10F+2 0.00000 0.02156 0.00000 0.00000 0.00730
|
|
142 10F-2 0.00000 0.00350 0.00000 0.00000 0.02129
|
|
143 10F+3 0.12904 0.00000 0.04806 -0.01746 0.00000
|
|
144 10F-3 0.35977 0.00000 0.22685 -0.14079 0.00000
|
|
145 4 H 1S 0.20545 0.00000 -0.07983 0.22725 0.00000
|
|
146 2S -0.86080 0.00000 0.45672 -1.12924 0.00000
|
|
147 3S -1.68388 0.00000 0.91913 -1.68052 0.00000
|
|
148 4S -0.05142 0.00000 0.20699 -0.20222 0.00000
|
|
149 5PX -0.13286 0.00000 0.17773 -0.06682 0.00000
|
|
150 5PY -0.12900 0.00000 0.06958 -0.01981 0.00000
|
|
151 5PZ 0.00000 -0.03070 0.00000 0.00000 -0.54645
|
|
152 6PX -0.21433 0.00000 0.20980 -0.45259 0.00000
|
|
153 6PY 0.42789 0.00000 -0.28781 0.22338 0.00000
|
|
154 6PZ 0.00000 0.07587 0.00000 0.00000 1.13442
|
|
155 7PX -0.66884 0.00000 0.86404 -0.77638 0.00000
|
|
156 7PY 0.38360 0.00000 -0.10080 0.34003 0.00000
|
|
157 7PZ 0.00000 -0.05061 0.00000 0.00000 0.33223
|
|
158 8D 0 -0.09834 0.00000 -0.33622 -0.81726 0.00000
|
|
159 8D+1 0.00000 -0.23851 0.00000 0.00000 -0.01520
|
|
160 8D-1 0.00000 -0.83653 0.00000 0.00000 0.59026
|
|
161 8D+2 0.10023 0.00000 -0.30929 -0.25996 0.00000
|
|
162 8D-2 -0.06774 0.00000 0.19513 0.09002 0.00000
|
|
163 9D 0 -0.00101 0.00000 0.02740 0.86521 0.00000
|
|
164 9D+1 0.00000 0.18666 0.00000 0.00000 0.39557
|
|
165 9D-1 0.00000 0.76169 0.00000 0.00000 -0.65566
|
|
166 9D+2 -0.11669 0.00000 0.48596 0.16885 0.00000
|
|
167 9D-2 0.23735 0.00000 -0.26925 -0.00817 0.00000
|
|
168 10F 0 0.00000 0.03920 0.00000 0.00000 -0.02682
|
|
169 10F+1 -0.21003 0.00000 -0.05619 0.16867 0.00000
|
|
170 10F-1 0.05701 0.00000 -0.04714 -0.06394 0.00000
|
|
171 10F+2 0.00000 0.01588 0.00000 0.00000 -0.12765
|
|
172 10F-2 0.00000 0.24661 0.00000 0.00000 -0.16525
|
|
173 10F+3 -0.05084 0.00000 0.11433 0.07374 0.00000
|
|
174 10F-3 -0.02708 0.00000 0.01081 -0.17402 0.00000
|
|
175 5 H 1S 0.05954 0.08115 -0.00248 0.25315 0.01892
|
|
176 2S -0.30528 -0.46860 -0.03464 -1.23439 -0.09794
|
|
177 3S -1.62444 -0.47595 -0.31121 -2.03335 0.06158
|
|
178 4S -0.25544 -0.14689 -0.11137 -0.24412 -0.00151
|
|
179 5PX -0.02590 0.09989 0.07326 0.17302 -0.38949
|
|
180 5PY 0.09880 -0.00139 0.04080 -0.11398 0.01448
|
|
181 5PZ -0.02331 0.12178 0.02315 0.11202 0.19413
|
|
182 6PX 0.07511 0.03433 -0.10687 -0.02902 0.82220
|
|
183 6PY -0.05924 0.23283 0.00382 0.47534 0.00821
|
|
184 6PZ 0.27561 0.18855 0.11280 0.37659 -0.38008
|
|
185 7PX -0.06729 0.25789 -0.31432 0.30691 -0.07388
|
|
186 7PY 0.28084 0.43479 0.10256 0.19936 0.11061
|
|
187 7PZ 0.78753 0.40830 0.53623 1.05436 -0.05813
|
|
188 8D 0 0.20998 0.20352 0.10118 0.11217 0.11989
|
|
189 8D+1 -0.00727 -0.17006 -0.20331 0.31303 -0.01490
|
|
190 8D-1 -0.12741 -0.04010 0.38426 0.05691 -0.33968
|
|
191 8D+2 -0.19750 0.15520 0.42257 -0.33845 -0.27070
|
|
192 8D-2 0.22348 0.51303 -0.30118 -0.12863 0.49351
|
|
193 9D 0 -0.28662 -0.28927 -0.28304 -0.26800 0.04952
|
|
194 9D+1 0.05199 -0.01445 0.22728 -0.38693 -0.09197
|
|
195 9D-1 -0.02614 -0.13033 -0.48236 -0.15335 0.29559
|
|
196 9D+2 0.23863 -0.15259 -0.30229 0.41236 0.13573
|
|
197 9D-2 -0.11104 -0.54347 0.38478 0.17331 -0.47683
|
|
198 10F 0 -0.01173 0.07708 0.05174 0.02030 0.13026
|
|
199 10F+1 -0.04359 -0.01753 -0.06285 0.15543 -0.02433
|
|
200 10F-1 -0.00280 -0.03373 0.24681 -0.04640 -0.02214
|
|
201 10F+2 -0.12807 0.10125 -0.01859 -0.00030 -0.02731
|
|
202 10F-2 -0.02476 0.06221 -0.14083 -0.13562 0.00683
|
|
203 10F+3 0.01285 0.02631 0.12239 0.01144 -0.08586
|
|
204 10F-3 -0.04079 0.14093 -0.07051 -0.14666 -0.01571
|
|
205 6 H 1S 0.05954 -0.08115 -0.00248 0.25315 -0.01892
|
|
206 2S -0.30528 0.46860 -0.03464 -1.23439 0.09794
|
|
207 3S -1.62444 0.47595 -0.31121 -2.03335 -0.06158
|
|
208 4S -0.25544 0.14689 -0.11137 -0.24412 0.00151
|
|
209 5PX -0.02590 -0.09989 0.07326 0.17302 0.38949
|
|
210 5PY 0.09880 0.00139 0.04080 -0.11398 -0.01448
|
|
211 5PZ 0.02331 0.12178 -0.02315 -0.11202 0.19413
|
|
212 6PX 0.07511 -0.03433 -0.10687 -0.02902 -0.82220
|
|
213 6PY -0.05924 -0.23283 0.00382 0.47534 -0.00821
|
|
214 6PZ -0.27561 0.18855 -0.11280 -0.37659 -0.38008
|
|
215 7PX -0.06729 -0.25789 -0.31432 0.30691 0.07388
|
|
216 7PY 0.28084 -0.43479 0.10256 0.19936 -0.11061
|
|
217 7PZ -0.78753 0.40830 -0.53623 -1.05436 -0.05813
|
|
218 8D 0 0.20998 -0.20352 0.10118 0.11217 -0.11989
|
|
219 8D+1 0.00727 -0.17006 0.20331 -0.31303 -0.01490
|
|
220 8D-1 0.12741 -0.04010 -0.38426 -0.05691 -0.33968
|
|
221 8D+2 -0.19750 -0.15520 0.42257 -0.33845 0.27070
|
|
222 8D-2 0.22348 -0.51303 -0.30118 -0.12863 -0.49351
|
|
223 9D 0 -0.28662 0.28927 -0.28304 -0.26800 -0.04952
|
|
224 9D+1 -0.05199 -0.01445 -0.22728 0.38693 -0.09197
|
|
225 9D-1 0.02614 -0.13033 0.48236 0.15335 0.29559
|
|
226 9D+2 0.23863 0.15259 -0.30229 0.41236 -0.13573
|
|
227 9D-2 -0.11104 0.54347 0.38478 0.17331 0.47683
|
|
228 10F 0 0.01173 0.07708 -0.05174 -0.02030 0.13026
|
|
229 10F+1 -0.04359 0.01753 -0.06285 0.15543 0.02433
|
|
230 10F-1 -0.00280 0.03373 0.24681 -0.04640 0.02214
|
|
231 10F+2 0.12807 0.10125 0.01859 0.00030 -0.02731
|
|
232 10F-2 0.02476 0.06221 0.14083 0.13562 0.00683
|
|
233 10F+3 0.01285 -0.02631 0.12239 0.01144 0.08586
|
|
234 10F-3 -0.04079 -0.14093 -0.07051 -0.14666 0.01571
|
|
206 207 208 209 210
|
|
V V V V V
|
|
Eigenvalues -- 8.72148 8.74594 8.84787 8.87624 8.94240
|
|
1 1 C 1S 0.00751 0.00000 0.04806 0.00000 0.00000
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|
2 2S -0.01425 0.00000 -0.15984 0.00000 0.00000
|
|
3 3S -0.59306 0.00000 -3.05191 0.00000 0.00000
|
|
4 4S 2.88768 0.00000 10.17621 0.00000 0.00000
|
|
5 5S 0.71469 0.00000 1.37573 0.00000 0.00000
|
|
6 6PX -0.08183 0.00000 0.00288 0.00000 0.00000
|
|
7 6PY -0.12640 0.00000 0.01696 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.01315 0.00000 -0.01318 -0.41491
|
|
9 7PX 0.21024 0.00000 0.02949 0.00000 0.00000
|
|
10 7PY 0.25908 0.00000 -0.71007 0.00000 0.00000
|
|
11 7PZ 0.00000 0.05563 0.00000 0.03611 0.90385
|
|
12 8PX -1.21754 0.00000 -0.31678 0.00000 0.00000
|
|
13 8PY 0.79360 0.00000 2.89099 0.00000 0.00000
|
|
14 8PZ 0.00000 1.30167 0.00000 0.36106 6.78833
|
|
15 9PX 0.00443 0.00000 -0.08301 0.00000 0.00000
|
|
16 9PY 0.08159 0.00000 0.75716 0.00000 0.00000
|
|
17 9PZ 0.00000 0.01546 0.00000 0.18903 1.03243
|
|
18 10D 0 -0.22515 0.00000 -0.39796 0.00000 0.00000
|
|
19 10D+1 0.00000 0.13049 0.00000 -0.05780 -0.75603
|
|
20 10D-1 0.00000 0.04429 0.00000 -0.03105 -0.55222
|
|
21 10D+2 -0.04869 0.00000 -0.68098 0.00000 0.00000
|
|
22 10D-2 -0.05307 0.00000 -0.04637 0.00000 0.00000
|
|
23 11D 0 0.94604 0.00000 0.94216 0.00000 0.00000
|
|
24 11D+1 0.00000 -1.00198 0.00000 0.24270 2.45653
|
|
25 11D-1 0.00000 0.03664 0.00000 0.18354 1.72877
|
|
26 11D+2 -0.10614 0.00000 1.74035 0.00000 0.00000
|
|
27 11D-2 0.01960 0.00000 0.19146 0.00000 0.00000
|
|
28 12D 0 0.68500 0.00000 0.95677 0.00000 0.00000
|
|
29 12D+1 0.00000 -1.20529 0.00000 0.20673 2.02618
|
|
30 12D-1 0.00000 1.65791 0.00000 -0.09139 1.45126
|
|
31 12D+2 -0.00905 0.00000 1.51902 0.00000 0.00000
|
|
32 12D-2 -1.78486 0.00000 0.19595 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.18485 0.00000 -0.07818 0.01154
|
|
34 13F+1 0.03699 0.00000 -0.05075 0.00000 0.00000
|
|
35 13F-1 -0.04721 0.00000 0.02168 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.08959 0.00000 0.02065 -0.03419
|
|
37 13F-2 0.00000 0.09141 0.00000 -0.01238 -0.03547
|
|
38 13F+3 0.09744 0.00000 -0.03091 0.00000 0.00000
|
|
39 13F-3 0.08463 0.00000 0.02317 0.00000 0.00000
|
|
40 14F 0 0.00000 0.52053 0.00000 0.04187 0.07146
|
|
41 14F+1 0.31180 0.00000 1.00026 0.00000 0.00000
|
|
42 14F-1 0.40893 0.00000 0.30297 0.00000 0.00000
|
|
43 14F+2 0.00000 0.21855 0.00000 -0.14684 -0.04510
|
|
44 14F-2 0.00000 -0.43877 0.00000 0.18766 1.07811
|
|
45 14F+3 -0.22291 0.00000 -0.34537 0.00000 0.00000
|
|
46 14F-3 -0.23846 0.00000 0.26139 0.00000 0.00000
|
|
47 15G 0 0.25588 0.00000 -0.03166 0.00000 0.00000
|
|
48 15G+1 0.00000 0.20233 0.00000 0.02849 0.24191
|
|
49 15G-1 0.00000 -0.14381 0.00000 0.00070 -0.02417
|
|
50 15G+2 -0.08706 0.00000 -0.09033 0.00000 0.00000
|
|
51 15G-2 0.16382 0.00000 0.14727 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.22054 0.00000 -0.00938 -0.19426
|
|
53 15G-3 0.00000 -0.23721 0.00000 -0.00387 -0.07630
|
|
54 15G+4 -0.11134 0.00000 -0.07534 0.00000 0.00000
|
|
55 15G-4 0.14621 0.00000 -0.04397 0.00000 0.00000
|
|
56 2 S 1S -0.00132 0.00000 -0.00595 0.00000 0.00000
|
|
57 2S -0.01895 0.00000 -0.01117 0.00000 0.00000
|
|
58 3S -0.01809 0.00000 -0.08876 0.00000 0.00000
|
|
59 4S -0.15863 0.00000 -0.73613 0.00000 0.00000
|
|
60 5S 0.49618 0.00000 1.50973 0.00000 0.00000
|
|
61 6S 0.38393 0.00000 0.85431 0.00000 0.00000
|
|
62 7PX -0.03289 0.00000 0.01463 0.00000 0.00000
|
|
63 7PY 0.02387 0.00000 -0.13437 0.00000 0.00000
|
|
64 7PZ 0.00000 -0.01176 0.00000 -0.09322 0.00164
|
|
65 8PX -0.06835 0.00000 0.04189 0.00000 0.00000
|
|
66 8PY 0.06420 0.00000 -0.42848 0.00000 0.00000
|
|
67 8PZ 0.00000 -0.05015 0.00000 -0.25406 -0.00611
|
|
68 9PX 0.30720 0.00000 -0.14893 0.00000 0.00000
|
|
69 9PY -0.13604 0.00000 0.63606 0.00000 0.00000
|
|
70 9PZ 0.00000 -0.06084 0.00000 0.39319 -0.02340
|
|
71 10PX -0.32544 0.00000 0.46504 0.00000 0.00000
|
|
72 10PY 0.03399 0.00000 0.87249 0.00000 0.00000
|
|
73 10PZ 0.00000 0.74745 0.00000 0.67717 0.05101
|
|
74 11PX 0.01256 0.00000 0.06175 0.00000 0.00000
|
|
75 11PY 0.07995 0.00000 0.11679 0.00000 0.00000
|
|
76 11PZ 0.00000 0.03552 0.00000 -0.02519 -0.03658
|
|
77 12D 0 -0.10574 0.00000 -0.15151 0.00000 0.00000
|
|
78 12D+1 0.00000 0.08469 0.00000 0.47141 -0.12479
|
|
79 12D-1 0.00000 0.35721 0.00000 -0.14107 0.07843
|
|
80 12D+2 -0.08794 0.00000 0.17033 0.00000 0.00000
|
|
81 12D-2 -0.44308 0.00000 0.06682 0.00000 0.00000
|
|
82 13D 0 -0.06829 0.00000 -0.23293 0.00000 0.00000
|
|
83 13D+1 0.00000 0.11799 0.00000 0.97065 -0.01085
|
|
84 13D-1 0.00000 0.32695 0.00000 -0.13945 0.06363
|
|
85 13D+2 0.00234 0.00000 -0.32885 0.00000 0.00000
|
|
86 13D-2 -0.46437 0.00000 0.24977 0.00000 0.00000
|
|
87 14D 0 -0.00901 0.00000 0.06354 0.00000 0.00000
|
|
88 14D+1 0.00000 -0.02424 0.00000 -0.18767 -0.00630
|
|
89 14D-1 0.00000 -0.12783 0.00000 0.03144 -0.03496
|
|
90 14D+2 0.04539 0.00000 0.08345 0.00000 0.00000
|
|
91 14D-2 0.13510 0.00000 -0.05941 0.00000 0.00000
|
|
92 15F 0 0.00000 -0.22156 0.00000 -0.39657 0.00582
|
|
93 15F+1 0.02784 0.00000 -0.05060 0.00000 0.00000
|
|
94 15F-1 0.04868 0.00000 -0.05129 0.00000 0.00000
|
|
95 15F+2 0.00000 -0.15910 0.00000 0.58260 -0.07664
|
|
96 15F-2 0.00000 -0.03072 0.00000 -0.09654 -0.03459
|
|
97 15F+3 0.14101 0.00000 0.14658 0.00000 0.00000
|
|
98 15F-3 -0.26544 0.00000 0.13605 0.00000 0.00000
|
|
99 16F 0 0.00000 -0.07296 0.00000 -0.21960 -0.01330
|
|
100 16F+1 -0.01311 0.00000 0.00046 0.00000 0.00000
|
|
101 16F-1 0.01548 0.00000 -0.11686 0.00000 0.00000
|
|
102 16F+2 0.00000 -0.02018 0.00000 0.26605 -0.03157
|
|
103 16F-2 0.00000 -0.01510 0.00000 -0.07636 0.03744
|
|
104 16F+3 0.02468 0.00000 0.01313 0.00000 0.00000
|
|
105 16F-3 -0.09233 0.00000 -0.04999 0.00000 0.00000
|
|
106 17G 0 -0.02522 0.00000 0.02534 0.00000 0.00000
|
|
107 17G+1 0.00000 -0.03168 0.00000 -0.33453 0.00301
|
|
108 17G-1 0.00000 -0.08806 0.00000 0.04229 -0.04413
|
|
109 17G+2 -0.00249 0.00000 0.01642 0.00000 0.00000
|
|
110 17G-2 0.06061 0.00000 -0.06245 0.00000 0.00000
|
|
111 17G+3 0.00000 0.06206 0.00000 0.25122 -0.03262
|
|
112 17G-3 0.00000 -0.11256 0.00000 -0.07793 -0.04353
|
|
113 17G+4 0.03487 0.00000 0.13637 0.00000 0.00000
|
|
114 17G-4 -0.06619 0.00000 0.09923 0.00000 0.00000
|
|
115 3 H 1S -0.08309 0.00000 0.02191 0.00000 0.00000
|
|
116 2S 0.19257 0.00000 -0.08507 0.00000 0.00000
|
|
117 3S -0.67890 0.00000 -0.46568 0.00000 0.00000
|
|
118 4S -0.06289 0.00000 0.02567 0.00000 0.00000
|
|
119 5PX -0.05298 0.00000 0.01364 0.00000 0.00000
|
|
120 5PY -0.35247 0.00000 0.26235 0.00000 0.00000
|
|
121 5PZ 0.00000 0.11396 0.00000 0.65424 -0.00375
|
|
122 6PX 0.12081 0.00000 0.00788 0.00000 0.00000
|
|
123 6PY 0.49632 0.00000 -0.39210 0.00000 0.00000
|
|
124 6PZ 0.00000 -0.16868 0.00000 -0.91477 0.00560
|
|
125 7PX 0.35905 0.00000 0.08295 0.00000 0.00000
|
|
126 7PY -0.04159 0.00000 -0.12568 0.00000 0.00000
|
|
127 7PZ 0.00000 -0.05987 0.00000 -0.96819 0.09460
|
|
128 8D 0 -0.21741 0.00000 0.08556 0.00000 0.00000
|
|
129 8D+1 0.00000 -0.11136 0.00000 -1.16545 0.09705
|
|
130 8D-1 0.00000 -0.15825 0.00000 0.16591 -0.01574
|
|
131 8D+2 -0.11399 0.00000 0.03124 0.00000 0.00000
|
|
132 8D-2 0.09208 0.00000 -0.16072 0.00000 0.00000
|
|
133 9D 0 0.19990 0.00000 -0.08160 0.00000 0.00000
|
|
134 9D+1 0.00000 0.18442 0.00000 1.67290 -0.11144
|
|
135 9D-1 0.00000 0.11123 0.00000 -0.23492 0.01849
|
|
136 9D+2 -0.08546 0.00000 0.03586 0.00000 0.00000
|
|
137 9D-2 -0.23492 0.00000 0.32795 0.00000 0.00000
|
|
138 10F 0 0.00000 0.03127 0.00000 0.40160 -0.01589
|
|
139 10F+1 -0.02782 0.00000 0.02694 0.00000 0.00000
|
|
140 10F-1 -0.01815 0.00000 0.03392 0.00000 0.00000
|
|
141 10F+2 0.00000 -0.08723 0.00000 -0.49597 0.02439
|
|
142 10F-2 0.00000 -0.01008 0.00000 0.14110 -0.02184
|
|
143 10F+3 0.11409 0.00000 -0.04064 0.00000 0.00000
|
|
144 10F-3 0.12838 0.00000 -0.15198 0.00000 0.00000
|
|
145 4 H 1S 0.07268 0.00000 0.40549 0.00000 0.00000
|
|
146 2S -0.17085 0.00000 -1.68103 0.00000 0.00000
|
|
147 3S -1.72528 0.00000 -3.06500 0.00000 0.00000
|
|
148 4S -0.09673 0.00000 -0.31588 0.00000 0.00000
|
|
149 5PX -0.05638 0.00000 -0.10396 0.00000 0.00000
|
|
150 5PY -0.15401 0.00000 -0.24778 0.00000 0.00000
|
|
151 5PZ 0.00000 0.22312 0.00000 -0.12511 -0.27922
|
|
152 6PX 0.06440 0.00000 -0.51110 0.00000 0.00000
|
|
153 6PY 0.24919 0.00000 0.58839 0.00000 0.00000
|
|
154 6PZ 0.00000 -0.49560 0.00000 0.22051 0.48436
|
|
155 7PX -0.84105 0.00000 -1.10067 0.00000 0.00000
|
|
156 7PY -0.61692 0.00000 0.66519 0.00000 0.00000
|
|
157 7PZ 0.00000 -1.14519 0.00000 0.05335 0.34912
|
|
158 8D 0 0.33508 0.00000 0.15846 0.00000 0.00000
|
|
159 8D+1 0.00000 0.56998 0.00000 -0.05610 -0.19996
|
|
160 8D-1 0.00000 0.37025 0.00000 -0.01110 0.32327
|
|
161 8D+2 0.34921 0.00000 0.17865 0.00000 0.00000
|
|
162 8D-2 0.00041 0.00000 -0.46434 0.00000 0.00000
|
|
163 9D 0 -0.14432 0.00000 -0.17962 0.00000 0.00000
|
|
164 9D+1 0.00000 -0.93963 0.00000 0.09992 0.43669
|
|
165 9D-1 0.00000 -0.04646 0.00000 -0.00352 -0.23692
|
|
166 9D+2 -0.25822 0.00000 0.00672 0.00000 0.00000
|
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167 9D-2 -0.15384 0.00000 0.62787 0.00000 0.00000
|
|
168 10F 0 0.00000 0.12665 0.00000 0.02621 0.02297
|
|
169 10F+1 0.11494 0.00000 -0.28654 0.00000 0.00000
|
|
170 10F-1 0.00268 0.00000 -0.04172 0.00000 0.00000
|
|
171 10F+2 0.00000 -0.08840 0.00000 -0.00269 0.09243
|
|
172 10F-2 0.00000 0.23924 0.00000 -0.01005 -0.03064
|
|
173 10F+3 0.00875 0.00000 0.21094 0.00000 0.00000
|
|
174 10F-3 -0.12031 0.00000 0.01981 0.00000 0.00000
|
|
175 5 H 1S 0.10736 -0.01998 0.39800 0.03733 0.64363
|
|
176 2S -0.60040 0.21049 -1.66623 -0.18808 -2.27465
|
|
177 3S -0.57062 -0.60178 -2.90029 -0.36962 -6.17128
|
|
178 4S -0.10775 -0.03858 -0.27533 -0.07273 -0.55943
|
|
179 5PX -0.16518 -0.16790 0.08196 0.00707 0.05474
|
|
180 5PY 0.05944 -0.15617 -0.21720 0.07135 0.07167
|
|
181 5PZ 0.09693 0.20744 0.09047 -0.07970 -0.16940
|
|
182 6PX 0.54699 0.33874 0.15959 0.05492 0.43845
|
|
183 6PY 0.06694 0.23302 0.59071 -0.08545 0.25942
|
|
184 6PZ 0.06258 -0.50343 0.40583 0.19357 1.31063
|
|
185 7PX 0.73870 0.80069 0.45157 -0.00662 0.97051
|
|
186 7PY 0.55220 -0.55758 0.65326 0.10013 0.82898
|
|
187 7PZ -0.23497 0.14458 0.84404 0.09675 2.19494
|
|
188 8D 0 -0.40442 -0.01633 0.07152 0.06781 0.33304
|
|
189 8D+1 0.44229 -0.11909 -0.08752 0.01169 0.24254
|
|
190 8D-1 0.24017 0.06111 0.39106 -0.03170 0.31675
|
|
191 8D+2 -0.07969 0.66900 0.18394 -0.06601 0.07583
|
|
192 8D-2 -0.39269 0.14361 0.22074 -0.00175 -0.03756
|
|
193 9D 0 0.52289 0.22729 0.04081 -0.12846 -0.64788
|
|
194 9D+1 -0.57414 -0.12036 0.21331 -0.03738 -0.53805
|
|
195 9D-1 -0.22176 0.13515 -0.46284 0.04823 -0.38049
|
|
196 9D+2 -0.05475 -0.60714 -0.08666 0.06289 0.02997
|
|
197 9D-2 0.06967 -0.21458 -0.26051 0.01876 -0.02521
|
|
198 10F 0 -0.02542 0.01855 -0.03679 0.05368 -0.03652
|
|
199 10F+1 -0.00701 0.06950 -0.32928 0.03203 0.06094
|
|
200 10F-1 -0.08243 -0.13348 -0.03734 -0.01000 -0.09289
|
|
201 10F+2 0.04037 0.04628 -0.04798 0.00141 -0.04168
|
|
202 10F-2 0.06260 0.02399 -0.01836 -0.02807 -0.08203
|
|
203 10F+3 -0.03312 -0.05985 0.04771 -0.00786 -0.08089
|
|
204 10F-3 0.04932 0.05211 -0.01324 -0.03087 -0.08772
|
|
205 6 H 1S 0.10736 0.01998 0.39800 -0.03733 -0.64363
|
|
206 2S -0.60040 -0.21049 -1.66623 0.18808 2.27465
|
|
207 3S -0.57062 0.60178 -2.90029 0.36962 6.17128
|
|
208 4S -0.10775 0.03858 -0.27533 0.07273 0.55943
|
|
209 5PX -0.16518 0.16790 0.08196 -0.00707 -0.05474
|
|
210 5PY 0.05944 0.15617 -0.21720 -0.07135 -0.07167
|
|
211 5PZ -0.09693 0.20744 -0.09047 -0.07970 -0.16940
|
|
212 6PX 0.54699 -0.33874 0.15959 -0.05492 -0.43845
|
|
213 6PY 0.06694 -0.23302 0.59071 0.08545 -0.25942
|
|
214 6PZ -0.06258 -0.50343 -0.40583 0.19357 1.31063
|
|
215 7PX 0.73870 -0.80069 0.45157 0.00662 -0.97051
|
|
216 7PY 0.55220 0.55758 0.65326 -0.10013 -0.82898
|
|
217 7PZ 0.23497 0.14458 -0.84404 0.09675 2.19494
|
|
218 8D 0 -0.40442 0.01633 0.07152 -0.06781 -0.33304
|
|
219 8D+1 -0.44229 -0.11909 0.08752 0.01169 0.24254
|
|
220 8D-1 -0.24017 0.06111 -0.39106 -0.03170 0.31675
|
|
221 8D+2 -0.07969 -0.66900 0.18394 0.06601 -0.07583
|
|
222 8D-2 -0.39269 -0.14361 0.22074 0.00175 0.03756
|
|
223 9D 0 0.52289 -0.22729 0.04081 0.12846 0.64788
|
|
224 9D+1 0.57414 -0.12036 -0.21331 -0.03738 -0.53805
|
|
225 9D-1 0.22176 0.13515 0.46284 0.04823 -0.38049
|
|
226 9D+2 -0.05475 0.60714 -0.08666 -0.06289 -0.02997
|
|
227 9D-2 0.06967 0.21458 -0.26051 -0.01876 0.02521
|
|
228 10F 0 0.02542 0.01855 0.03679 0.05368 -0.03652
|
|
229 10F+1 -0.00701 -0.06950 -0.32928 -0.03203 -0.06094
|
|
230 10F-1 -0.08243 0.13348 -0.03734 0.01000 0.09289
|
|
231 10F+2 -0.04037 0.04628 0.04798 0.00141 -0.04168
|
|
232 10F-2 -0.06260 0.02399 0.01836 -0.02807 -0.08203
|
|
233 10F+3 -0.03312 0.05985 0.04771 0.00786 0.08089
|
|
234 10F-3 0.04932 -0.05211 -0.01324 0.03087 0.08772
|
|
211 212 213 214 215
|
|
V V V V V
|
|
Eigenvalues -- 8.96870 8.99752 9.08831 9.18647 9.21567
|
|
1 1 C 1S 0.00618 0.00985 0.06376 0.00000 0.00000
|
|
2 2S -0.00455 -0.07151 -0.14340 0.00000 0.00000
|
|
3 3S -0.08984 -0.49302 -1.80475 0.00000 0.00000
|
|
4 4S 0.10080 0.13756 3.14987 0.00000 0.00000
|
|
5 5S -0.16902 0.05118 -0.56764 0.00000 0.00000
|
|
6 6PX -0.38572 -0.05306 0.02650 0.00000 0.00000
|
|
7 6PY -0.03571 -0.04591 -0.10445 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.17912 -0.03251
|
|
9 7PX 0.83275 0.23209 -0.05452 0.00000 0.00000
|
|
10 7PY 0.09239 -0.14516 -0.12966 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.38841 -0.00886
|
|
12 8PX 6.87529 -0.98355 0.46500 0.00000 0.00000
|
|
13 8PY 0.30152 2.25440 3.77671 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.42927 0.70522
|
|
15 9PX 0.99465 -0.00993 0.00259 0.00000 0.00000
|
|
16 9PY 0.05525 0.12070 0.58339 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.48242 0.12459
|
|
18 10D 0 -0.69551 -0.12137 -0.17080 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.10286 -0.04045
|
|
20 10D-1 0.00000 0.00000 0.00000 0.02213 -0.01830
|
|
21 10D+2 0.46951 -0.12143 -0.33863 0.00000 0.00000
|
|
22 10D-2 -0.44609 -0.08097 0.07521 0.00000 0.00000
|
|
23 11D 0 2.30558 -0.04957 -0.11490 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.16301 -0.03722
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.05414 -0.17511
|
|
26 11D+2 -1.53106 -0.28530 -0.12086 0.00000 0.00000
|
|
27 11D-2 1.38116 0.26441 -0.51343 0.00000 0.00000
|
|
28 12D 0 1.97803 -0.20412 0.59032 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.14262 0.16242
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.81892 -0.09936
|
|
31 12D+2 -1.32730 0.38815 0.16128 0.00000 0.00000
|
|
32 12D-2 0.95884 -0.13994 -0.17095 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.05691 0.62601
|
|
34 13F+1 -0.00936 -0.04575 -0.16091 0.00000 0.00000
|
|
35 13F-1 -0.04606 0.01711 -0.07916 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.40134 -0.40579
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.25234 -0.10802
|
|
38 13F+3 -0.01477 -0.02472 0.13103 0.00000 0.00000
|
|
39 13F-3 0.02288 -0.03527 0.03098 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.51384 1.04693
|
|
41 14F+1 -0.02056 -0.41015 0.00642 0.00000 0.00000
|
|
42 14F-1 0.96970 0.13974 0.26855 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.82481 -0.55202
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.29380 -0.20178
|
|
45 14F+3 0.20770 0.05959 -0.02678 0.00000 0.00000
|
|
46 14F-3 -0.67622 0.15632 0.45161 0.00000 0.00000
|
|
47 15G 0 -0.24695 0.00340 -0.09345 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.16630 0.00241
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00426 0.01563
|
|
50 15G+2 0.12450 0.03506 0.01234 0.00000 0.00000
|
|
51 15G-2 0.01444 -0.10899 0.01643 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.19082 -0.00194
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.03231 -0.00608
|
|
54 15G+4 0.04031 0.03128 0.02183 0.00000 0.00000
|
|
55 15G-4 -0.01773 0.02208 0.02405 0.00000 0.00000
|
|
56 2 S 1S -0.00065 0.00272 0.00397 0.00000 0.00000
|
|
57 2S -0.00521 0.08206 0.08592 0.00000 0.00000
|
|
58 3S -0.00546 0.01726 0.03192 0.00000 0.00000
|
|
59 4S 0.11356 -0.36773 -0.46908 0.00000 0.00000
|
|
60 5S -0.32304 0.19665 0.76792 0.00000 0.00000
|
|
61 6S -0.23096 0.89939 0.65331 0.00000 0.00000
|
|
62 7PX -0.01760 0.01380 0.02781 0.00000 0.00000
|
|
63 7PY 0.00930 -0.02977 0.00092 0.00000 0.00000
|
|
64 7PZ 0.00000 0.00000 0.00000 -0.02385 -0.01131
|
|
65 8PX -0.07084 0.01943 0.09387 0.00000 0.00000
|
|
66 8PY 0.03025 -0.09341 -0.05325 0.00000 0.00000
|
|
67 8PZ 0.00000 0.00000 0.00000 -0.05863 -0.03017
|
|
68 9PX 0.09863 -0.14540 -0.06330 0.00000 0.00000
|
|
69 9PY -0.02469 -0.13090 -0.11788 0.00000 0.00000
|
|
70 9PZ 0.00000 0.00000 0.00000 0.17412 0.05775
|
|
71 10PX -0.39389 0.01519 -0.52315 0.00000 0.00000
|
|
72 10PY -0.10227 1.88339 0.87252 0.00000 0.00000
|
|
73 10PZ 0.00000 0.00000 0.00000 -0.29597 0.01802
|
|
74 11PX -0.07527 0.10627 -0.13235 0.00000 0.00000
|
|
75 11PY -0.05517 0.23874 0.15781 0.00000 0.00000
|
|
76 11PZ 0.00000 0.00000 0.00000 -0.06001 -0.00670
|
|
77 12D 0 0.01371 -0.24557 -0.07254 0.00000 0.00000
|
|
78 12D+1 0.00000 0.00000 0.00000 0.02892 0.07980
|
|
79 12D-1 0.00000 0.00000 0.00000 -0.21631 -0.05145
|
|
80 12D+2 -0.04589 -0.33018 -0.45987 0.00000 0.00000
|
|
81 12D-2 -0.14099 0.65544 -0.34913 0.00000 0.00000
|
|
82 13D 0 0.06868 -0.01960 -0.10365 0.00000 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00000 -0.02370 0.05210
|
|
84 13D-1 0.00000 0.00000 0.00000 -0.06258 -0.01495
|
|
85 13D+2 -0.04300 -0.05700 -0.43200 0.00000 0.00000
|
|
86 13D-2 0.03086 0.77957 -0.33972 0.00000 0.00000
|
|
87 14D 0 -0.00901 0.03941 0.04745 0.00000 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00000 0.02852 -0.00375
|
|
89 14D-1 0.00000 0.00000 0.00000 0.04893 0.01017
|
|
90 14D+2 0.00457 0.03624 0.14147 0.00000 0.00000
|
|
91 14D-2 -0.00807 -0.16206 0.06814 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00830 -0.05997
|
|
93 15F+1 0.03673 -0.06576 0.03819 0.00000 0.00000
|
|
94 15F-1 0.00405 -0.27683 0.01082 0.00000 0.00000
|
|
95 15F+2 0.00000 0.00000 0.00000 0.11627 0.10399
|
|
96 15F-2 0.00000 0.00000 0.00000 -0.07773 -0.01890
|
|
97 15F+3 -0.00310 0.01509 -0.00124 0.00000 0.00000
|
|
98 15F-3 -0.06858 0.48963 -0.34031 0.00000 0.00000
|
|
99 16F 0 0.00000 0.00000 0.00000 -0.02360 -0.02120
|
|
100 16F+1 -0.01497 0.01804 0.05565 0.00000 0.00000
|
|
101 16F-1 0.03450 -0.03601 -0.00202 0.00000 0.00000
|
|
102 16F+2 0.00000 0.00000 0.00000 -0.00565 0.01546
|
|
103 16F-2 0.00000 0.00000 0.00000 -0.02904 -0.01773
|
|
104 16F+3 -0.04972 0.11355 -0.05575 0.00000 0.00000
|
|
105 16F-3 0.00596 0.24527 -0.05159 0.00000 0.00000
|
|
106 17G 0 -0.01630 0.00846 -0.03419 0.00000 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.01299 -0.03081
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00307 -0.03340
|
|
109 17G+2 -0.01790 -0.05502 0.01860 0.00000 0.00000
|
|
110 17G-2 0.00992 -0.15654 0.01635 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.09280 0.06574
|
|
112 17G-3 0.00000 0.00000 0.00000 -0.00415 0.04229
|
|
113 17G+4 -0.00155 0.09913 -0.07222 0.00000 0.00000
|
|
114 17G-4 -0.07783 0.26768 -0.00075 0.00000 0.00000
|
|
115 3 H 1S 0.02963 -0.08473 0.02171 0.00000 0.00000
|
|
116 2S -0.11545 0.19942 -0.06706 0.00000 0.00000
|
|
117 3S 0.53029 0.12645 0.63381 0.00000 0.00000
|
|
118 4S 0.01512 -0.07333 0.09078 0.00000 0.00000
|
|
119 5PX 0.03639 0.08344 -0.00235 0.00000 0.00000
|
|
120 5PY -0.01468 0.47617 -0.08141 0.00000 0.00000
|
|
121 5PZ 0.00000 0.00000 0.00000 0.03072 0.04978
|
|
122 6PX -0.04065 -0.16766 -0.08330 0.00000 0.00000
|
|
123 6PY 0.04336 -0.64950 0.07070 0.00000 0.00000
|
|
124 6PZ 0.00000 0.00000 0.00000 -0.04064 -0.07959
|
|
125 7PX -0.21980 -0.26150 -0.15463 0.00000 0.00000
|
|
126 7PY 0.20641 -1.02591 0.65765 0.00000 0.00000
|
|
127 7PZ 0.00000 0.00000 0.00000 -0.11580 -0.13588
|
|
128 8D 0 0.06221 -0.05967 0.04773 0.00000 0.00000
|
|
129 8D+1 0.00000 0.00000 0.00000 -0.07697 -0.07221
|
|
130 8D-1 0.00000 0.00000 0.00000 0.06977 0.01899
|
|
131 8D+2 -0.03429 -0.40058 0.35544 0.00000 0.00000
|
|
132 8D-2 -0.01847 -0.88352 0.52711 0.00000 0.00000
|
|
133 9D 0 -0.07719 0.05195 -0.08206 0.00000 0.00000
|
|
134 9D+1 0.00000 0.00000 0.00000 0.12201 0.14438
|
|
135 9D-1 0.00000 0.00000 0.00000 -0.06555 -0.04709
|
|
136 9D+2 0.02365 0.56642 -0.28330 0.00000 0.00000
|
|
137 9D-2 -0.05977 1.32122 -0.65887 0.00000 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00000 0.02817 0.02696
|
|
139 10F+1 0.00497 0.00131 0.00150 0.00000 0.00000
|
|
140 10F-1 0.00994 0.13107 -0.06430 0.00000 0.00000
|
|
141 10F+2 0.00000 0.00000 0.00000 -0.02192 -0.03628
|
|
142 10F-2 0.00000 0.00000 0.00000 0.01320 0.04097
|
|
143 10F+3 -0.02302 -0.24668 0.08853 0.00000 0.00000
|
|
144 10F-3 0.01823 -0.40752 0.14097 0.00000 0.00000
|
|
145 4 H 1S -0.75328 0.02694 0.12981 0.00000 0.00000
|
|
146 2S 2.67936 0.08723 -0.56767 0.00000 0.00000
|
|
147 3S 7.29175 -1.12284 -0.37468 0.00000 0.00000
|
|
148 4S 0.62866 0.01635 -0.07534 0.00000 0.00000
|
|
149 5PX -0.16764 0.06380 0.08644 0.00000 0.00000
|
|
150 5PY -0.08628 0.24329 0.65706 0.00000 0.00000
|
|
151 5PZ 0.00000 0.00000 0.00000 0.38156 -0.57799
|
|
152 6PX 1.65923 0.03684 -0.26539 0.00000 0.00000
|
|
153 6PY -0.15683 -0.39081 -0.92636 0.00000 0.00000
|
|
154 6PZ 0.00000 0.00000 0.00000 -0.65695 0.97603
|
|
155 7PX 2.83829 -0.29025 -0.39719 0.00000 0.00000
|
|
156 7PY -0.81697 -0.05679 -0.71033 0.00000 0.00000
|
|
157 7PZ 0.00000 0.00000 0.00000 0.10536 0.47210
|
|
158 8D 0 0.25545 -0.00437 0.05429 0.00000 0.00000
|
|
159 8D+1 0.00000 0.00000 0.00000 0.11656 -0.39111
|
|
160 8D-1 0.00000 0.00000 0.00000 0.05405 -0.04001
|
|
161 8D+2 -0.42080 0.04724 0.50892 0.00000 0.00000
|
|
162 8D-2 0.22864 0.13999 0.47042 0.00000 0.00000
|
|
163 9D 0 -0.62187 -0.19136 -0.27380 0.00000 0.00000
|
|
164 9D+1 0.00000 0.00000 0.00000 -0.50445 0.97815
|
|
165 9D-1 0.00000 0.00000 0.00000 0.31530 -0.27577
|
|
166 9D+2 0.76732 0.01013 -0.65223 0.00000 0.00000
|
|
167 9D-2 -0.28929 -0.28684 -1.03086 0.00000 0.00000
|
|
168 10F 0 0.00000 0.00000 0.00000 0.16804 -0.37665
|
|
169 10F+1 -0.10594 -0.15477 -0.22476 0.00000 0.00000
|
|
170 10F-1 -0.01098 0.07361 0.18145 0.00000 0.00000
|
|
171 10F+2 0.00000 0.00000 0.00000 -0.22330 0.26481
|
|
172 10F-2 0.00000 0.00000 0.00000 0.38220 -0.24736
|
|
173 10F+3 -0.10764 0.02407 -0.23895 0.00000 0.00000
|
|
174 10F-3 0.12640 -0.09490 -0.38856 0.00000 0.00000
|
|
175 5 H 1S 0.40286 -0.03583 0.15747 0.04705 0.01297
|
|
176 2S -1.44362 0.20305 -0.60080 -0.11833 -0.02535
|
|
177 3S -3.48386 -0.30035 -1.04427 -1.52757 -0.38911
|
|
178 4S -0.27571 -0.04805 -0.03186 -0.17154 -0.04127
|
|
179 5PX -0.23762 -0.16125 -0.00266 0.10961 -0.59176
|
|
180 5PY 0.00286 0.44457 0.31567 -0.72710 -0.17697
|
|
181 5PZ 0.05216 -0.09469 -0.05111 0.20831 0.38388
|
|
182 6PX 0.76395 0.21428 0.01963 -0.12730 0.99564
|
|
183 6PY 0.20703 -0.66682 -0.43241 1.21108 0.30283
|
|
184 6PZ 0.50393 0.08029 0.15583 -0.33831 -0.65293
|
|
185 7PX 0.99995 0.02233 0.37977 -0.17117 0.47922
|
|
186 7PY 0.51302 -0.14502 -0.27543 1.14875 0.24641
|
|
187 7PZ 0.97648 0.16045 0.35106 0.21514 -0.22294
|
|
188 8D 0 0.02244 0.08064 0.24355 -0.18463 -0.39009
|
|
189 8D+1 0.29677 0.09016 0.14948 -0.15722 0.21444
|
|
190 8D-1 0.02241 -0.17002 -0.18447 0.41678 0.07394
|
|
191 8D+2 0.06559 0.24882 0.21252 -0.35385 0.13279
|
|
192 8D-2 0.32914 -0.23951 0.05728 0.20384 0.07170
|
|
193 9D 0 0.02223 -0.12768 -0.21571 0.54487 0.97950
|
|
194 9D+1 -0.60827 -0.05930 -0.00879 0.40390 -0.50785
|
|
195 9D-1 -0.10242 0.38464 0.44856 -0.88914 0.01992
|
|
196 9D+2 -0.15429 -0.41793 -0.35653 0.71956 -0.31580
|
|
197 9D-2 -0.31054 0.29777 0.16708 -0.55782 -0.51745
|
|
198 10F 0 -0.07109 0.07682 0.06193 -0.22776 -0.43960
|
|
199 10F+1 0.05218 -0.05897 -0.12512 -0.21565 -0.04266
|
|
200 10F-1 -0.07599 -0.12448 -0.12611 0.08451 -0.22963
|
|
201 10F+2 -0.04634 0.13690 0.10688 -0.38291 0.22768
|
|
202 10F-2 -0.02975 -0.14342 -0.21440 0.21875 0.24412
|
|
203 10F+3 0.02632 0.12351 0.10600 -0.19544 -0.07917
|
|
204 10F-3 -0.00925 0.03512 -0.02482 0.05190 0.18236
|
|
205 6 H 1S 0.40286 -0.03583 0.15747 -0.04705 -0.01297
|
|
206 2S -1.44362 0.20305 -0.60080 0.11833 0.02535
|
|
207 3S -3.48386 -0.30035 -1.04427 1.52757 0.38911
|
|
208 4S -0.27571 -0.04805 -0.03186 0.17154 0.04127
|
|
209 5PX -0.23762 -0.16125 -0.00266 -0.10961 0.59176
|
|
210 5PY 0.00286 0.44457 0.31567 0.72710 0.17697
|
|
211 5PZ -0.05216 0.09469 0.05111 0.20831 0.38388
|
|
212 6PX 0.76395 0.21428 0.01963 0.12730 -0.99564
|
|
213 6PY 0.20703 -0.66682 -0.43241 -1.21108 -0.30283
|
|
214 6PZ -0.50393 -0.08029 -0.15583 -0.33831 -0.65293
|
|
215 7PX 0.99995 0.02233 0.37977 0.17117 -0.47922
|
|
216 7PY 0.51302 -0.14502 -0.27543 -1.14875 -0.24641
|
|
217 7PZ -0.97648 -0.16045 -0.35106 0.21514 -0.22294
|
|
218 8D 0 0.02244 0.08064 0.24355 0.18463 0.39009
|
|
219 8D+1 -0.29677 -0.09016 -0.14948 -0.15722 0.21444
|
|
220 8D-1 -0.02241 0.17002 0.18447 0.41678 0.07394
|
|
221 8D+2 0.06559 0.24882 0.21252 0.35385 -0.13279
|
|
222 8D-2 0.32914 -0.23951 0.05728 -0.20384 -0.07170
|
|
223 9D 0 0.02223 -0.12768 -0.21571 -0.54487 -0.97950
|
|
224 9D+1 0.60827 0.05930 0.00879 0.40390 -0.50785
|
|
225 9D-1 0.10242 -0.38464 -0.44856 -0.88914 0.01992
|
|
226 9D+2 -0.15429 -0.41793 -0.35653 -0.71956 0.31580
|
|
227 9D-2 -0.31054 0.29777 0.16708 0.55782 0.51745
|
|
228 10F 0 0.07109 -0.07682 -0.06193 -0.22776 -0.43960
|
|
229 10F+1 0.05218 -0.05897 -0.12512 0.21565 0.04266
|
|
230 10F-1 -0.07599 -0.12448 -0.12611 -0.08451 0.22963
|
|
231 10F+2 0.04634 -0.13690 -0.10688 -0.38291 0.22768
|
|
232 10F-2 0.02975 0.14342 0.21440 0.21875 0.24412
|
|
233 10F+3 0.02632 0.12351 0.10600 0.19544 0.07917
|
|
234 10F-3 -0.00925 0.03512 -0.02482 -0.05190 -0.18236
|
|
216 217 218 219 220
|
|
V V V V V
|
|
Eigenvalues -- 9.22426 9.41193 9.43284 9.49498 10.16429
|
|
1 1 C 1S -0.01799 0.01591 0.00000 0.00825 0.00000
|
|
2 2S 0.01698 -0.01853 0.00000 -0.01452 0.00000
|
|
3 3S 0.17746 -0.30229 0.00000 -0.22091 0.00000
|
|
4 4S 0.25590 0.35269 0.00000 0.31803 0.00000
|
|
5 5S 0.64517 -0.37607 0.00000 -0.22589 0.00000
|
|
6 6PX -0.18697 0.10971 0.00000 -0.17612 0.00000
|
|
7 6PY 0.02051 -0.01179 0.00000 -0.04898 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.19091 0.00000 0.42660
|
|
9 7PX 0.41888 0.05753 0.00000 -0.47818 0.00000
|
|
10 7PY -0.04102 0.00612 0.00000 0.03661 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.48196 0.00000 -0.22857
|
|
12 8PX 2.10857 -1.88010 0.00000 4.41050 0.00000
|
|
13 8PY -0.15969 0.05297 0.00000 0.58565 0.00000
|
|
14 8PZ 0.00000 0.00000 4.79401 0.00000 -2.03449
|
|
15 9PX 0.50483 -0.31463 0.00000 0.28393 0.00000
|
|
16 9PY -0.12742 0.02478 0.00000 0.05667 0.00000
|
|
17 9PZ 0.00000 0.00000 0.38920 0.00000 -0.01471
|
|
18 10D 0 -0.06693 0.14971 0.00000 -0.35493 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.40209 0.00000 -0.21701
|
|
20 10D-1 0.00000 0.00000 -0.51997 0.00000 0.34103
|
|
21 10D+2 0.06796 -0.14933 0.00000 0.22998 0.00000
|
|
22 10D-2 0.01538 0.18476 0.00000 -0.40471 0.00000
|
|
23 11D 0 0.08548 -0.02706 0.00000 -0.22808 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.15380 0.00000 3.03148
|
|
25 11D-1 0.00000 0.00000 1.08930 0.00000 -2.15257
|
|
26 11D+2 0.23723 0.06970 0.00000 -0.10464 0.00000
|
|
27 11D-2 -0.99480 -0.35828 0.00000 1.08208 0.00000
|
|
28 12D 0 0.82514 -0.16968 0.00000 -0.19156 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.25869 0.00000 0.58917
|
|
30 12D-1 0.00000 0.00000 1.68134 0.00000 -0.85927
|
|
31 12D+2 -0.29294 0.04128 0.00000 -0.15952 0.00000
|
|
32 12D-2 -0.82118 -0.31918 0.00000 1.68469 0.00000
|
|
33 13F 0 0.00000 0.00000 0.03288 0.00000 0.24665
|
|
34 13F+1 0.16742 -0.07643 0.00000 -0.01024 0.00000
|
|
35 13F-1 -0.20314 0.06549 0.00000 -0.12333 0.00000
|
|
36 13F+2 0.00000 0.00000 0.16184 0.00000 0.28014
|
|
37 13F-2 0.00000 0.00000 -0.17154 0.00000 0.08125
|
|
38 13F+3 0.25682 -0.06761 0.00000 0.06662 0.00000
|
|
39 13F-3 0.23474 -0.12937 0.00000 0.10523 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.07964 0.00000 0.46937
|
|
41 14F+1 0.28199 0.10006 0.00000 0.02602 0.00000
|
|
42 14F-1 -0.51102 0.22351 0.00000 -0.17653 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00107 0.00000 0.53745
|
|
44 14F-2 0.00000 0.00000 -0.32935 0.00000 0.30748
|
|
45 14F+3 0.84376 -0.09265 0.00000 -0.22808 0.00000
|
|
46 14F-3 0.49300 -0.04231 0.00000 0.19879 0.00000
|
|
47 15G 0 -0.18874 -0.14806 0.00000 0.59514 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.27204 0.00000 -0.47379
|
|
49 15G-1 0.00000 0.00000 0.19128 0.00000 -0.30902
|
|
50 15G+2 0.09542 -0.02007 0.00000 -0.06183 0.00000
|
|
51 15G-2 0.00274 -0.00163 0.00000 0.11458 0.00000
|
|
52 15G+3 0.00000 0.00000 0.62300 0.00000 0.79357
|
|
53 15G-3 0.00000 0.00000 0.32048 0.00000 -0.09793
|
|
54 15G+4 0.03063 0.07627 0.00000 -0.34352 0.00000
|
|
55 15G-4 -0.00348 -0.03610 0.00000 0.16907 0.00000
|
|
56 2 S 1S -0.00377 -0.01085 0.00000 -0.00352 0.00000
|
|
57 2S -0.01036 0.03924 0.00000 0.01802 0.00000
|
|
58 3S -0.04762 -0.14027 0.00000 -0.04657 0.00000
|
|
59 4S 0.02850 0.63568 0.00000 0.22820 0.00000
|
|
60 5S -0.46973 -3.84732 0.00000 -1.45915 0.00000
|
|
61 6S -0.12825 -2.08786 0.00000 -0.71516 0.00000
|
|
62 7PX 0.01961 0.10841 0.00000 0.06105 0.00000
|
|
63 7PY -0.03021 -0.00174 0.00000 -0.00173 0.00000
|
|
64 7PZ 0.00000 0.00000 0.02062 0.00000 -0.01014
|
|
65 8PX 0.02302 0.04726 0.00000 0.08286 0.00000
|
|
66 8PY -0.07416 0.01995 0.00000 0.00293 0.00000
|
|
67 8PZ 0.00000 0.00000 0.06431 0.00000 -0.02861
|
|
68 9PX -0.21585 -1.07261 0.00000 -0.53348 0.00000
|
|
69 9PY 0.14005 0.07822 0.00000 0.04261 0.00000
|
|
70 9PZ 0.00000 0.00000 -0.13922 0.00000 0.05458
|
|
71 10PX -0.32237 -3.40495 0.00000 -1.03124 0.00000
|
|
72 10PY 0.22615 0.28713 0.00000 0.06622 0.00000
|
|
73 10PZ 0.00000 0.00000 0.28688 0.00000 -0.05084
|
|
74 11PX 0.05319 -0.56670 0.00000 -0.15749 0.00000
|
|
75 11PY -0.01739 -0.01377 0.00000 -0.01952 0.00000
|
|
76 11PZ 0.00000 0.00000 0.03024 0.00000 -0.01294
|
|
77 12D 0 -0.03832 0.58897 0.00000 0.19782 0.00000
|
|
78 12D+1 0.00000 0.00000 0.05000 0.00000 -0.01711
|
|
79 12D-1 0.00000 0.00000 0.17774 0.00000 -0.00675
|
|
80 12D+2 0.11352 -0.93401 0.00000 -0.29005 0.00000
|
|
81 12D-2 0.23655 -0.01637 0.00000 0.09796 0.00000
|
|
82 13D 0 -0.03247 0.47073 0.00000 0.18258 0.00000
|
|
83 13D+1 0.00000 0.00000 0.00459 0.00000 -0.01816
|
|
84 13D-1 0.00000 0.00000 -0.03861 0.00000 0.08038
|
|
85 13D+2 0.06487 -0.81005 0.00000 -0.33991 0.00000
|
|
86 13D-2 0.20539 0.15837 0.00000 -0.03039 0.00000
|
|
87 14D 0 0.06324 0.12568 0.00000 0.04118 0.00000
|
|
88 14D+1 0.00000 0.00000 0.00128 0.00000 0.00417
|
|
89 14D-1 0.00000 0.00000 0.00867 0.00000 -0.01505
|
|
90 14D+2 -0.09422 -0.19432 0.00000 -0.06310 0.00000
|
|
91 14D-2 0.00052 0.04812 0.00000 0.04264 0.00000
|
|
92 15F 0 0.00000 0.00000 -0.04419 0.00000 -0.02253
|
|
93 15F+1 -0.06722 0.15496 0.00000 0.03597 0.00000
|
|
94 15F-1 -0.14727 0.05295 0.00000 0.01755 0.00000
|
|
95 15F+2 0.00000 0.00000 -0.00516 0.00000 -0.04913
|
|
96 15F-2 0.00000 0.00000 -0.00323 0.00000 0.01279
|
|
97 15F+3 0.06083 -0.14040 0.00000 -0.00846 0.00000
|
|
98 15F-3 0.36633 -0.09052 0.00000 -0.06262 0.00000
|
|
99 16F 0 0.00000 0.00000 0.03012 0.00000 -0.01956
|
|
100 16F+1 0.02138 0.09703 0.00000 0.05623 0.00000
|
|
101 16F-1 -0.04787 -0.01119 0.00000 0.01395 0.00000
|
|
102 16F+2 0.00000 0.00000 0.02696 0.00000 -0.03083
|
|
103 16F-2 0.00000 0.00000 0.01216 0.00000 0.00274
|
|
104 16F+3 0.04822 -0.16086 0.00000 -0.05899 0.00000
|
|
105 16F-3 0.09904 0.03145 0.00000 -0.01426 0.00000
|
|
106 17G 0 0.07735 0.04654 0.00000 -0.00566 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00268 0.00000 0.00202
|
|
108 17G-1 0.00000 0.00000 0.01625 0.00000 -0.03269
|
|
109 17G+2 0.01715 -0.08925 0.00000 -0.03829 0.00000
|
|
110 17G-2 -0.07298 0.04125 0.00000 0.03022 0.00000
|
|
111 17G+3 0.00000 0.00000 -0.01802 0.00000 -0.02332
|
|
112 17G-3 0.00000 0.00000 0.02766 0.00000 -0.01206
|
|
113 17G+4 -0.00236 0.11629 0.00000 0.05863 0.00000
|
|
114 17G-4 0.13327 -0.08260 0.00000 -0.02669 0.00000
|
|
115 3 H 1S -0.01794 0.05145 0.00000 0.04974 0.00000
|
|
116 2S -0.01946 -1.00088 0.00000 -0.48078 0.00000
|
|
117 3S 0.28572 6.34219 0.00000 2.39201 0.00000
|
|
118 4S -0.05531 0.50730 0.00000 0.16789 0.00000
|
|
119 5PX 0.09913 0.89484 0.00000 0.31079 0.00000
|
|
120 5PY 0.18281 -0.10871 0.00000 -0.06768 0.00000
|
|
121 5PZ 0.00000 0.00000 -0.01272 0.00000 0.00033
|
|
122 6PX -0.11899 -1.10942 0.00000 -0.37719 0.00000
|
|
123 6PY -0.26466 0.11216 0.00000 0.06870 0.00000
|
|
124 6PZ 0.00000 0.00000 0.02603 0.00000 0.00703
|
|
125 7PX -0.37190 -3.24478 0.00000 -1.25083 0.00000
|
|
126 7PY -0.50477 0.77033 0.00000 0.37419 0.00000
|
|
127 7PZ 0.00000 0.00000 -0.06717 0.00000 0.01836
|
|
128 8D 0 0.04732 0.64727 0.00000 0.25394 0.00000
|
|
129 8D+1 0.00000 0.00000 -0.05590 0.00000 0.00263
|
|
130 8D-1 0.00000 0.00000 0.01868 0.00000 0.01205
|
|
131 8D+2 -0.34166 -0.89640 0.00000 -0.26498 0.00000
|
|
132 8D-2 -0.23525 0.43572 0.00000 0.18915 0.00000
|
|
133 9D 0 -0.06898 -1.02994 0.00000 -0.42419 0.00000
|
|
134 9D+1 0.00000 0.00000 0.04945 0.00000 -0.02089
|
|
135 9D-1 0.00000 0.00000 -0.01521 0.00000 -0.01907
|
|
136 9D+2 0.48782 1.51092 0.00000 0.49400 0.00000
|
|
137 9D-2 0.45333 -0.66739 0.00000 -0.31728 0.00000
|
|
138 10F 0 0.00000 0.00000 0.00182 0.00000 -0.00161
|
|
139 10F+1 0.03528 0.29933 0.00000 0.12048 0.00000
|
|
140 10F-1 0.04557 -0.06184 0.00000 -0.02887 0.00000
|
|
141 10F+2 0.00000 0.00000 0.00310 0.00000 0.01341
|
|
142 10F-2 0.00000 0.00000 0.00881 0.00000 0.00388
|
|
143 10F+3 -0.16829 -0.30756 0.00000 -0.08997 0.00000
|
|
144 10F-3 -0.11590 0.17769 0.00000 0.08105 0.00000
|
|
145 4 H 1S -0.04788 0.13570 0.00000 -0.20768 0.00000
|
|
146 2S 0.05610 -0.50139 0.00000 0.65342 0.00000
|
|
147 3S 1.25807 -1.10186 0.00000 2.61443 0.00000
|
|
148 4S 0.20655 -0.15904 0.00000 0.12067 0.00000
|
|
149 5PX 0.20878 -0.06548 0.00000 0.11529 0.00000
|
|
150 5PY 0.80990 -0.07293 0.00000 -0.11495 0.00000
|
|
151 5PZ 0.00000 0.00000 0.66244 0.00000 -0.85287
|
|
152 6PX -0.39025 -0.04967 0.00000 0.05593 0.00000
|
|
153 6PY -1.37079 0.19178 0.00000 0.02913 0.00000
|
|
154 6PZ 0.00000 0.00000 -0.85790 0.00000 2.15780
|
|
155 7PX 0.12975 -0.36306 0.00000 0.88696 0.00000
|
|
156 7PY -1.08330 0.06816 0.00000 0.26082 0.00000
|
|
157 7PZ 0.00000 0.00000 -1.13168 0.00000 0.83121
|
|
158 8D 0 0.11159 -0.11098 0.00000 0.18604 0.00000
|
|
159 8D+1 0.00000 0.00000 0.63932 0.00000 0.37679
|
|
160 8D-1 0.00000 0.00000 -0.21365 0.00000 -0.29657
|
|
161 8D+2 0.26609 0.01035 0.00000 -0.00320 0.00000
|
|
162 8D-2 0.50742 0.01419 0.00000 -0.25202 0.00000
|
|
163 9D 0 -0.05761 -0.02129 0.00000 0.23997 0.00000
|
|
164 9D+1 0.00000 0.00000 -1.22895 0.00000 1.46090
|
|
165 9D-1 0.00000 0.00000 -0.14142 0.00000 -0.17815
|
|
166 9D+2 -0.81596 0.14091 0.00000 -0.10103 0.00000
|
|
167 9D-2 -1.22387 0.02937 0.00000 0.30191 0.00000
|
|
168 10F 0 0.00000 0.00000 0.17313 0.00000 -0.54313
|
|
169 10F+1 0.06100 -0.14630 0.00000 0.41360 0.00000
|
|
170 10F-1 0.10589 0.02819 0.00000 -0.16223 0.00000
|
|
171 10F+2 0.00000 0.00000 -0.50790 0.00000 0.55333
|
|
172 10F-2 0.00000 0.00000 -0.27166 0.00000 -0.34492
|
|
173 10F+3 -0.48339 0.14630 0.00000 -0.12959 0.00000
|
|
174 10F-3 -0.32709 -0.03849 0.00000 0.06702 0.00000
|
|
175 5 H 1S -0.01863 -0.02443 0.23051 0.12360 0.15213
|
|
176 2S 0.12419 -0.03661 -0.73141 -0.48017 0.04815
|
|
177 3S -1.11984 0.81931 -2.51818 -1.21904 0.22493
|
|
178 4S -0.14999 0.12671 -0.13758 -0.02568 -0.01238
|
|
179 5PX 0.31130 -0.20432 -0.20236 0.48519 0.31200
|
|
180 5PY -0.43403 0.03873 0.06164 0.16564 -0.61608
|
|
181 5PZ -0.02360 0.11536 0.20846 -0.22134 -0.38098
|
|
182 6PX -0.55993 0.27818 0.34356 -0.57078 -1.03474
|
|
183 6PY 0.72835 -0.09009 0.06949 -0.14898 1.33298
|
|
184 6PZ 0.06940 -0.18579 -0.08260 0.39900 0.47817
|
|
185 7PX 0.01893 0.16800 0.89754 -0.56093 -0.44626
|
|
186 7PY 0.85913 -0.20005 -0.10921 -0.30637 0.49043
|
|
187 7PZ 0.07185 -0.29269 0.51201 0.89135 0.10228
|
|
188 8D 0 -0.14385 -0.08519 -0.14496 0.44783 0.08549
|
|
189 8D+1 -0.14553 0.08611 0.33921 -0.16498 0.32853
|
|
190 8D-1 0.26709 -0.00541 -0.23347 -0.06492 -0.13644
|
|
191 8D+2 -0.25422 0.09591 0.01397 -0.19636 0.13780
|
|
192 8D-2 0.08082 0.06468 0.00721 -0.25912 0.10739
|
|
193 9D 0 0.15095 0.20715 0.45397 -0.78533 -0.37780
|
|
194 9D+1 0.43357 -0.25959 -0.11083 0.58614 0.38308
|
|
195 9D-1 -0.77690 0.05028 0.19265 0.34859 -0.85124
|
|
196 9D+2 0.58710 -0.20705 -0.34059 0.29359 0.66434
|
|
197 9D-2 -0.05023 0.00223 0.13570 0.10059 -0.26141
|
|
198 10F 0 -0.05033 -0.12782 -0.21364 0.39575 0.09099
|
|
199 10F+1 -0.15748 0.10482 -0.36519 -0.25521 -0.16333
|
|
200 10F-1 0.30658 0.01173 0.01059 -0.21674 0.40044
|
|
201 10F+2 -0.27877 0.09470 0.07763 -0.09099 -0.48507
|
|
202 10F-2 -0.02261 0.00715 -0.22549 -0.04121 0.09377
|
|
203 10F+3 -0.13080 0.08873 0.20921 -0.16617 -0.18757
|
|
204 10F-3 -0.15731 -0.01658 0.06379 0.10194 -0.04272
|
|
205 6 H 1S -0.01863 -0.02443 -0.23051 0.12360 -0.15213
|
|
206 2S 0.12419 -0.03661 0.73141 -0.48017 -0.04815
|
|
207 3S -1.11984 0.81931 2.51818 -1.21904 -0.22493
|
|
208 4S -0.14999 0.12671 0.13758 -0.02568 0.01238
|
|
209 5PX 0.31130 -0.20432 0.20236 0.48519 -0.31200
|
|
210 5PY -0.43403 0.03873 -0.06164 0.16564 0.61608
|
|
211 5PZ 0.02360 -0.11536 0.20846 0.22134 -0.38098
|
|
212 6PX -0.55993 0.27818 -0.34356 -0.57078 1.03474
|
|
213 6PY 0.72835 -0.09009 -0.06949 -0.14898 -1.33298
|
|
214 6PZ -0.06940 0.18579 -0.08260 -0.39900 0.47817
|
|
215 7PX 0.01893 0.16800 -0.89754 -0.56093 0.44626
|
|
216 7PY 0.85913 -0.20005 0.10921 -0.30637 -0.49043
|
|
217 7PZ -0.07185 0.29269 0.51201 -0.89135 0.10228
|
|
218 8D 0 -0.14385 -0.08519 0.14496 0.44783 -0.08549
|
|
219 8D+1 0.14553 -0.08611 0.33921 0.16498 0.32853
|
|
220 8D-1 -0.26709 0.00541 -0.23347 0.06492 -0.13644
|
|
221 8D+2 -0.25422 0.09591 -0.01397 -0.19636 -0.13780
|
|
222 8D-2 0.08082 0.06468 -0.00721 -0.25912 -0.10739
|
|
223 9D 0 0.15095 0.20715 -0.45397 -0.78533 0.37780
|
|
224 9D+1 -0.43357 0.25959 -0.11083 -0.58614 0.38308
|
|
225 9D-1 0.77690 -0.05028 0.19265 -0.34859 -0.85124
|
|
226 9D+2 0.58710 -0.20705 0.34059 0.29359 -0.66434
|
|
227 9D-2 -0.05023 0.00223 -0.13570 0.10059 0.26141
|
|
228 10F 0 0.05033 0.12782 -0.21364 -0.39575 0.09099
|
|
229 10F+1 -0.15748 0.10482 0.36519 -0.25521 0.16333
|
|
230 10F-1 0.30658 0.01173 -0.01059 -0.21674 -0.40044
|
|
231 10F+2 0.27877 -0.09470 0.07763 0.09099 -0.48507
|
|
232 10F-2 0.02261 -0.00715 -0.22549 0.04121 0.09377
|
|
233 10F+3 -0.13080 0.08873 -0.20921 -0.16617 0.18757
|
|
234 10F-3 -0.15731 -0.01658 -0.06379 0.10194 0.04272
|
|
221 222 223 224 225
|
|
V V V V V
|
|
Eigenvalues -- 10.17218 10.20526 10.35534 10.37681 10.56742
|
|
1 1 C 1S 0.01178 -0.00179 0.00000 -0.00147 -0.11614
|
|
2 2S -0.01683 -0.00171 0.00000 0.01055 0.23843
|
|
3 3S -0.12570 0.20439 0.00000 0.09092 1.02874
|
|
4 4S -0.48739 -0.92165 0.00000 0.07702 10.24500
|
|
5 5S -0.27715 -0.62735 0.00000 -0.18496 4.59400
|
|
6 6PX 0.41885 0.06277 0.00000 -0.29980 0.09648
|
|
7 6PY 0.00853 -0.71149 0.00000 -0.06060 -0.08499
|
|
8 6PZ 0.00000 0.00000 -0.29672 0.00000 0.00000
|
|
9 7PX -0.38900 0.00567 0.00000 -1.45373 -0.23940
|
|
10 7PY -0.05835 1.56240 0.00000 0.02994 1.35421
|
|
11 7PZ 0.00000 0.00000 -1.41616 0.00000 0.00000
|
|
12 8PX -1.83923 -0.20893 0.00000 0.77949 -0.43173
|
|
13 8PY -0.09334 2.38977 0.00000 0.13304 0.92927
|
|
14 8PZ 0.00000 0.00000 0.59278 0.00000 0.00000
|
|
15 9PX -0.03205 -0.04439 0.00000 -0.07151 0.02889
|
|
16 9PY 0.01091 0.23555 0.00000 0.04098 -0.20560
|
|
17 9PZ 0.00000 0.00000 -0.05174 0.00000 0.00000
|
|
18 10D 0 -0.23318 0.23598 0.00000 -0.64130 0.16586
|
|
19 10D+1 0.00000 0.00000 -0.74329 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.37304 0.00000 0.00000
|
|
21 10D+2 0.07247 0.25312 0.00000 0.45015 0.35300
|
|
22 10D-2 0.31287 0.05672 0.00000 -0.27631 0.00943
|
|
23 11D 0 2.55814 -1.46060 0.00000 1.34820 0.32799
|
|
24 11D+1 0.00000 0.00000 1.89610 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.39104 0.00000 0.00000
|
|
26 11D+2 -1.26361 -2.03729 0.00000 -0.94882 0.00520
|
|
27 11D-2 -2.42143 -0.17299 0.00000 -0.57471 0.11160
|
|
28 12D 0 0.46936 -0.13276 0.00000 1.28747 -0.00730
|
|
29 12D+1 0.00000 0.00000 1.27642 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.34173 0.00000 0.00000
|
|
31 12D+2 -0.17105 -0.03991 0.00000 -0.67790 -0.08304
|
|
32 12D-2 -0.80171 -0.01993 0.00000 -0.58189 0.05909
|
|
33 13F 0 0.00000 0.00000 0.21372 0.00000 0.00000
|
|
34 13F+1 0.03257 -0.49798 0.00000 0.04585 -0.04716
|
|
35 13F-1 0.04047 0.27399 0.00000 0.06873 0.08047
|
|
36 13F+2 0.00000 0.00000 0.33740 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.15642 0.00000 0.00000
|
|
38 13F+3 0.37461 0.02366 0.00000 0.41718 -0.09743
|
|
39 13F-3 0.04833 0.37804 0.00000 0.06548 -0.12961
|
|
40 14F 0 0.00000 0.00000 0.35955 0.00000 0.00000
|
|
41 14F+1 0.11305 -0.95768 0.00000 0.01972 -0.26380
|
|
42 14F-1 0.22758 0.28982 0.00000 0.52861 0.29808
|
|
43 14F+2 0.00000 0.00000 0.40880 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.76349 0.00000 0.00000
|
|
45 14F+3 0.72980 0.07640 0.00000 0.66705 -0.02087
|
|
46 14F-3 -0.01506 0.52953 0.00000 -0.26931 0.20311
|
|
47 15G 0 0.91291 -0.39612 0.00000 -0.34683 0.09987
|
|
48 15G+1 0.00000 0.00000 0.59123 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.27038 0.00000 0.00000
|
|
50 15G+2 -0.23221 -0.59836 0.00000 0.45861 -0.05571
|
|
51 15G-2 -0.14007 0.39730 0.00000 0.18652 -0.47619
|
|
52 15G+3 0.00000 0.00000 -0.03453 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.24337 0.00000 0.00000
|
|
54 15G+4 -0.23195 -0.57506 0.00000 -0.36907 0.11224
|
|
55 15G-4 -0.38627 -0.36528 0.00000 0.24569 0.15263
|
|
56 2 S 1S 0.00065 0.00432 0.00000 0.00371 0.00464
|
|
57 2S 0.00715 0.04388 0.00000 0.03418 0.01895
|
|
58 3S 0.00653 0.04428 0.00000 0.04759 0.07234
|
|
59 4S -0.02417 0.02377 0.00000 0.32409 0.77598
|
|
60 5S 0.07695 -0.14706 0.00000 -0.69438 -1.37939
|
|
61 6S 0.09999 0.18418 0.00000 -0.35125 -1.41289
|
|
62 7PX -0.01046 -0.00208 0.00000 0.02384 0.05258
|
|
63 7PY 0.00498 0.05091 0.00000 -0.02643 0.02618
|
|
64 7PZ 0.00000 0.00000 -0.03438 0.00000 0.00000
|
|
65 8PX -0.02615 -0.00437 0.00000 0.05193 0.13487
|
|
66 8PY 0.00942 0.14679 0.00000 -0.07479 0.08079
|
|
67 8PZ 0.00000 0.00000 -0.09384 0.00000 0.00000
|
|
68 9PX 0.06738 0.05465 0.00000 -0.00029 -0.27603
|
|
69 9PY -0.04298 -0.34075 0.00000 0.15945 -0.00235
|
|
70 9PZ 0.00000 0.00000 0.25060 0.00000 0.00000
|
|
71 10PX -0.01030 -0.54165 0.00000 -1.10034 -0.23563
|
|
72 10PY 0.05352 0.56374 0.00000 -0.02093 -1.10962
|
|
73 10PZ 0.00000 0.00000 -0.29903 0.00000 0.00000
|
|
74 11PX -0.00021 -0.09192 0.00000 -0.10671 0.07456
|
|
75 11PY 0.01879 0.12300 0.00000 -0.06950 -0.39087
|
|
76 11PZ 0.00000 0.00000 -0.01003 0.00000 0.00000
|
|
77 12D 0 -0.01335 0.07137 0.00000 0.01028 0.22291
|
|
78 12D+1 0.00000 0.00000 -0.12211 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 -0.24723 0.00000 0.00000
|
|
80 12D+2 -0.02950 -0.37289 0.00000 -0.02446 0.34925
|
|
81 12D-2 -0.01152 0.06058 0.00000 -0.42775 0.20009
|
|
82 13D 0 -0.00867 0.06536 0.00000 0.20348 0.32751
|
|
83 13D+1 0.00000 0.00000 0.08293 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 -0.00517 0.00000 0.00000
|
|
85 13D+2 -0.01049 -0.01247 0.00000 -0.36436 0.11630
|
|
86 13D-2 0.04607 -0.11268 0.00000 0.08023 0.04224
|
|
87 14D 0 0.00167 -0.01735 0.00000 -0.02954 -0.06588
|
|
88 14D+1 0.00000 0.00000 -0.02134 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.03231 0.00000 0.00000
|
|
90 14D+2 0.01561 0.00461 0.00000 0.04780 -0.04992
|
|
91 14D-2 -0.00914 0.02230 0.00000 0.02422 -0.00545
|
|
92 15F 0 0.00000 0.00000 0.09081 0.00000 0.00000
|
|
93 15F+1 -0.00244 0.06842 0.00000 0.14650 0.08102
|
|
94 15F-1 -0.00045 0.06599 0.00000 -0.06285 0.08943
|
|
95 15F+2 0.00000 0.00000 0.14846 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 -0.10093 0.00000 0.00000
|
|
97 15F+3 -0.06347 -0.11627 0.00000 0.13201 -0.10475
|
|
98 15F-3 -0.03313 0.01892 0.00000 0.08277 0.27768
|
|
99 16F 0 0.00000 0.00000 -0.03738 0.00000 0.00000
|
|
100 16F+1 -0.00821 0.00800 0.00000 0.06037 0.03869
|
|
101 16F-1 0.00452 0.02186 0.00000 0.01574 0.04404
|
|
102 16F+2 0.00000 0.00000 -0.02362 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.04851 0.00000 0.00000
|
|
104 16F+3 -0.04039 0.00369 0.00000 -0.15650 -0.03973
|
|
105 16F-3 -0.00600 -0.00583 0.00000 0.00559 0.06448
|
|
106 17G 0 -0.01875 -0.03867 0.00000 -0.03977 -0.04836
|
|
107 17G+1 0.00000 0.00000 -0.01641 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.03127 0.00000 0.00000
|
|
109 17G+2 0.00656 -0.02561 0.00000 0.04646 -0.00617
|
|
110 17G-2 -0.01032 0.05178 0.00000 0.01743 -0.00506
|
|
111 17G+3 0.00000 0.00000 0.00522 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.03103 0.00000 0.00000
|
|
113 17G+4 -0.00203 -0.10174 0.00000 -0.05987 -0.08576
|
|
114 17G-4 -0.04777 -0.05978 0.00000 0.04876 0.02317
|
|
115 3 H 1S -0.00949 0.02602 0.00000 -0.15751 -0.12903
|
|
116 2S 0.03855 -0.05303 0.00000 0.28121 0.31855
|
|
117 3S -0.04811 0.81274 0.00000 0.90575 0.29947
|
|
118 4S -0.01281 0.07122 0.00000 0.06022 -0.08726
|
|
119 5PX 0.00142 -0.01194 0.00000 0.16579 0.09756
|
|
120 5PY -0.02188 -0.05398 0.00000 -0.01678 -0.00937
|
|
121 5PZ 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
122 6PX -0.01245 -0.00933 0.00000 -0.45274 -0.30018
|
|
123 6PY 0.03172 0.09190 0.00000 0.02544 0.04642
|
|
124 6PZ 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
125 7PX 0.05561 -0.31224 0.00000 -0.34930 -0.15006
|
|
126 7PY 0.02988 0.12926 0.00000 0.23566 -0.18891
|
|
127 7PZ 0.00000 0.00000 -0.04844 0.00000 0.00000
|
|
128 8D 0 0.00198 0.02448 0.00000 -0.00097 -0.02634
|
|
129 8D+1 0.00000 0.00000 -0.01624 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00000 0.03337 0.00000 0.00000
|
|
131 8D+2 0.03301 0.02254 0.00000 0.06188 0.00202
|
|
132 8D-2 0.00967 0.02117 0.00000 0.00391 -0.04253
|
|
133 9D 0 -0.00068 -0.03702 0.00000 -0.12984 -0.03756
|
|
134 9D+1 0.00000 0.00000 0.05082 0.00000 0.00000
|
|
135 9D-1 0.00000 0.00000 -0.03599 0.00000 0.00000
|
|
136 9D+2 -0.04949 -0.02450 0.00000 0.09007 0.13039
|
|
137 9D-2 -0.03922 -0.12932 0.00000 -0.07024 0.04485
|
|
138 10F 0 0.00000 0.00000 0.02620 0.00000 0.00000
|
|
139 10F+1 0.00340 -0.00676 0.00000 0.03848 0.02078
|
|
140 10F-1 -0.01348 -0.03471 0.00000 -0.01060 0.00136
|
|
141 10F+2 0.00000 0.00000 -0.00614 0.00000 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
143 10F+3 0.02072 0.02533 0.00000 -0.01565 -0.02947
|
|
144 10F-3 0.00898 0.05231 0.00000 0.01600 0.01104
|
|
145 4 H 1S -0.20985 -0.09797 0.00000 0.26422 0.57963
|
|
146 2S 0.12401 0.20782 0.00000 1.65620 -0.44128
|
|
147 3S -0.01951 0.13940 0.00000 -1.40907 -4.25714
|
|
148 4S 0.02607 -0.00470 0.00000 -0.04594 -0.25073
|
|
149 5PX -0.24913 0.02012 0.00000 1.38454 0.99275
|
|
150 5PY 0.70687 0.60989 0.00000 -0.03060 -0.22942
|
|
151 5PZ 0.00000 0.00000 -0.39006 0.00000 0.00000
|
|
152 6PX 0.09337 -0.19982 0.00000 -1.24843 -1.68446
|
|
153 6PY -1.64997 -1.61602 0.00000 -0.63883 0.54610
|
|
154 6PZ 0.00000 0.00000 0.66404 0.00000 0.00000
|
|
155 7PX -0.02616 -0.01707 0.00000 -1.29457 -1.69862
|
|
156 7PY -0.58670 -0.49035 0.00000 -0.14721 0.50549
|
|
157 7PZ 0.00000 0.00000 0.60347 0.00000 0.00000
|
|
158 8D 0 0.17505 0.08422 0.00000 -0.25437 -0.08375
|
|
159 8D+1 0.00000 0.00000 -0.11582 0.00000 0.00000
|
|
160 8D-1 0.00000 0.00000 0.12161 0.00000 0.00000
|
|
161 8D+2 -0.30455 -0.26931 0.00000 0.26475 0.18461
|
|
162 8D-2 -0.19578 -0.34273 0.00000 -0.46955 0.05891
|
|
163 9D 0 -0.24684 -0.24070 0.00000 0.59444 0.44245
|
|
164 9D+1 0.00000 0.00000 0.59871 0.00000 0.00000
|
|
165 9D-1 0.00000 0.00000 -0.03683 0.00000 0.00000
|
|
166 9D+2 -0.21175 -0.48829 0.00000 -1.34123 -0.78145
|
|
167 9D-2 -1.08579 -0.87541 0.00000 0.12951 0.52413
|
|
168 10F 0 0.00000 0.00000 -0.13373 0.00000 0.00000
|
|
169 10F+1 -0.00995 -0.04092 0.00000 0.26770 0.09644
|
|
170 10F-1 0.09216 0.14494 0.00000 0.01399 -0.08822
|
|
171 10F+2 0.00000 0.00000 0.23999 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 0.06992 0.00000 0.00000
|
|
173 10F+3 -0.38074 -0.51513 0.00000 -0.54974 -0.15792
|
|
174 10F-3 -0.51467 -0.40989 0.00000 0.05722 0.26306
|
|
175 5 H 1S 0.06655 -0.08493 -0.23441 -0.09441 0.60668
|
|
176 2S -0.04429 0.40386 -1.34268 -0.81388 -0.42653
|
|
177 3S 0.35463 0.06869 1.24340 0.74664 -4.35975
|
|
178 4S 0.02167 0.02905 0.00512 0.05463 -0.33144
|
|
179 5PX -0.63190 -0.10283 0.74261 0.03641 -0.56890
|
|
180 5PY -0.34992 0.61811 0.17747 0.09101 -0.27334
|
|
181 5PZ 0.32472 -0.18629 0.89892 0.67559 -0.88760
|
|
182 6PX 1.53726 0.24400 -0.88964 0.12746 1.08025
|
|
183 6PY 0.81024 -1.72510 0.31612 0.14272 0.45150
|
|
184 6PZ -1.02148 0.41407 -0.70815 -0.68858 1.45062
|
|
185 7PX 0.51451 0.09759 -0.80846 0.23272 0.83841
|
|
186 7PY 0.25171 -0.49662 0.00998 -0.00997 0.68782
|
|
187 7PZ -0.49526 0.14717 -0.75222 -0.86441 1.49223
|
|
188 8D 0 0.35291 -0.21728 -0.15286 -0.20201 0.16248
|
|
189 8D+1 -0.05024 -0.20451 -0.23061 -0.04949 0.08536
|
|
190 8D-1 0.08908 0.30498 -0.31903 -0.23647 0.12132
|
|
191 8D+2 -0.06697 -0.15472 0.03291 0.04858 -0.05729
|
|
192 8D-2 -0.29839 0.18170 -0.23485 0.03300 0.02100
|
|
193 9D 0 1.05703 -0.50409 0.52146 0.77066 -0.51531
|
|
194 9D+1 -0.59448 -0.20160 0.98102 0.18116 -0.74747
|
|
195 9D-1 -0.30218 0.70688 0.25034 0.22539 -0.52003
|
|
196 9D+2 -0.30697 -0.60096 0.46062 -0.05340 -0.19273
|
|
197 9D-2 -0.48155 0.33414 0.23088 0.02690 -0.33442
|
|
198 10F 0 -0.63855 0.36618 -0.04821 -0.26281 0.02148
|
|
199 10F+1 -0.06248 0.26526 -0.36103 -0.15659 0.17142
|
|
200 10F-1 -0.13460 -0.20015 -0.12826 -0.05652 0.13767
|
|
201 10F+2 0.19021 0.44979 -0.29461 -0.01027 0.14428
|
|
202 10F-2 0.33901 -0.21478 -0.11625 -0.09172 0.18382
|
|
203 10F+3 -0.09563 0.25538 -0.12077 0.05729 0.03455
|
|
204 10F-3 0.24052 0.00838 -0.08180 -0.04733 0.09814
|
|
205 6 H 1S 0.06655 -0.08493 0.23441 -0.09441 0.60668
|
|
206 2S -0.04429 0.40386 1.34268 -0.81388 -0.42653
|
|
207 3S 0.35463 0.06869 -1.24340 0.74664 -4.35975
|
|
208 4S 0.02167 0.02905 -0.00512 0.05463 -0.33144
|
|
209 5PX -0.63190 -0.10283 -0.74261 0.03641 -0.56890
|
|
210 5PY -0.34992 0.61811 -0.17747 0.09101 -0.27334
|
|
211 5PZ -0.32472 0.18629 0.89892 -0.67559 0.88760
|
|
212 6PX 1.53726 0.24400 0.88964 0.12746 1.08025
|
|
213 6PY 0.81024 -1.72510 -0.31612 0.14272 0.45150
|
|
214 6PZ 1.02148 -0.41407 -0.70815 0.68858 -1.45062
|
|
215 7PX 0.51451 0.09759 0.80846 0.23272 0.83841
|
|
216 7PY 0.25171 -0.49662 -0.00998 -0.00997 0.68782
|
|
217 7PZ 0.49526 -0.14717 -0.75222 0.86441 -1.49223
|
|
218 8D 0 0.35291 -0.21728 0.15286 -0.20201 0.16248
|
|
219 8D+1 0.05024 0.20451 -0.23061 0.04949 -0.08536
|
|
220 8D-1 -0.08908 -0.30498 -0.31903 0.23647 -0.12132
|
|
221 8D+2 -0.06697 -0.15472 -0.03291 0.04858 -0.05729
|
|
222 8D-2 -0.29839 0.18170 0.23485 0.03300 0.02100
|
|
223 9D 0 1.05703 -0.50409 -0.52146 0.77066 -0.51531
|
|
224 9D+1 0.59448 0.20160 0.98102 -0.18116 0.74747
|
|
225 9D-1 0.30218 -0.70688 0.25034 -0.22539 0.52003
|
|
226 9D+2 -0.30697 -0.60096 -0.46062 -0.05340 -0.19273
|
|
227 9D-2 -0.48155 0.33414 -0.23088 0.02690 -0.33442
|
|
228 10F 0 0.63855 -0.36618 -0.04821 0.26281 -0.02148
|
|
229 10F+1 -0.06248 0.26526 0.36103 -0.15659 0.17142
|
|
230 10F-1 -0.13460 -0.20015 0.12826 -0.05652 0.13767
|
|
231 10F+2 -0.19021 -0.44979 -0.29461 0.01027 -0.14428
|
|
232 10F-2 -0.33901 0.21478 -0.11625 0.09172 -0.18382
|
|
233 10F+3 -0.09563 0.25538 0.12077 0.05729 0.03455
|
|
234 10F-3 0.24052 0.00838 0.08180 -0.04733 0.09814
|
|
226 227 228 229 230
|
|
V V V V V
|
|
Eigenvalues -- 10.62352 10.63111 10.71442 10.89862 11.41804
|
|
1 1 C 1S 0.00000 -0.01700 0.02397 0.00000 -0.25810
|
|
2 2S 0.00000 0.04106 0.04153 0.00000 -0.26632
|
|
3 3S 0.00000 0.15634 0.48428 0.00000 -5.80230
|
|
4 4S 0.00000 1.90627 -0.53362 0.00000 20.59830
|
|
5 5S 0.00000 1.04728 -0.16321 0.00000 3.77289
|
|
6 6PX 0.00000 -0.37561 -0.06739 0.00000 0.04440
|
|
7 6PY 0.00000 -0.03377 0.02543 0.00000 -0.61495
|
|
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29 12D+1 -0.44686 0.00000 0.00000 0.06465 0.00000
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30 12D-1 0.28110 0.00000 0.00000 -0.01377 0.00000
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31 12D+2 0.00000 0.11411 0.17082 0.00000 0.38229
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32 12D-2 0.00000 0.38911 -0.24582 0.00000 0.09518
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33 13F 0 0.41926 0.00000 0.00000 1.04823 0.00000
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36 13F+2 0.68876 0.00000 0.00000 -0.75867 0.00000
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37 13F-2 -0.69680 0.00000 0.00000 -0.12715 0.00000
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38 13F+3 0.00000 0.57300 0.12491 0.00000 -0.33535
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39 13F-3 0.00000 0.57907 0.00140 0.00000 0.39488
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40 14F 0 0.59098 0.00000 0.00000 1.53642 0.00000
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41 14F+1 0.00000 0.30111 -0.06821 0.00000 2.18806
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43 14F+2 0.98108 0.00000 0.00000 -1.09416 0.00000
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44 14F-2 -1.31690 0.00000 0.00000 -0.21764 0.00000
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45 14F+3 0.00000 0.74588 0.17120 0.00000 -0.72959
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46 14F-3 0.00000 1.09290 0.00438 0.00000 1.24590
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48 15G+1 0.99267 0.00000 0.00000 -0.01731 0.00000
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49 15G-1 -0.01280 0.00000 0.00000 0.81454 0.00000
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50 15G+2 0.00000 0.86133 0.16044 0.00000 0.04315
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51 15G-2 0.00000 0.02454 -0.06255 0.00000 0.82503
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52 15G+3 0.39821 0.00000 0.00000 0.19306 0.00000
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53 15G-3 0.07678 0.00000 0.00000 -0.87646 0.00000
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54 15G+4 0.00000 -0.53504 -0.11313 0.00000 0.21097
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55 15G-4 0.00000 -0.20031 0.06746 0.00000 -0.27071
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56 2 S 1S 0.00000 0.00395 -0.03293 0.00000 -0.00725
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57 2S 0.00000 0.03287 -0.24866 0.00000 -0.08196
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58 3S 0.00000 0.05610 -0.46219 0.00000 -0.06456
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59 4S 0.00000 0.61934 -4.20101 0.00000 0.39543
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60 5S 0.00000 -1.48549 9.17604 0.00000 -0.25918
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61 6S 0.00000 -0.69775 3.44607 0.00000 -0.90093
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62 7PX 0.00000 0.08607 -0.61864 0.00000 -0.05626
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63 7PY 0.00000 0.00448 0.09968 0.00000 0.06186
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64 7PZ -0.00295 0.00000 0.00000 -0.00375 0.00000
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65 8PX 0.00000 0.20649 -1.52794 0.00000 -0.14029
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66 8PY 0.00000 0.01659 0.24126 0.00000 0.16850
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67 8PZ -0.00817 0.00000 0.00000 -0.01055 0.00000
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68 9PX 0.00000 -0.52102 2.99857 0.00000 0.19932
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69 9PY 0.00000 0.01518 -0.62740 0.00000 -0.03074
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70 9PZ -0.02384 0.00000 0.00000 0.01924 0.00000
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71 10PX 0.00000 -0.52308 6.43691 0.00000 1.22181
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72 10PY 0.00000 -0.27981 -0.00508 0.00000 -2.40026
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73 10PZ 0.24567 0.00000 0.00000 0.00742 0.00000
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74 11PX 0.00000 0.03599 0.53256 0.00000 0.19263
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75 11PY 0.00000 -0.11399 0.22442 0.00000 -0.45151
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76 11PZ 0.02951 0.00000 0.00000 -0.00632 0.00000
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77 12D 0 0.00000 0.17853 -1.28482 0.00000 0.12625
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78 12D+1 0.00214 0.00000 0.00000 0.01259 0.00000
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79 12D-1 0.19647 0.00000 0.00000 -0.03219 0.00000
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80 12D+2 0.00000 -0.03132 1.42546 0.00000 1.19259
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81 12D-2 0.00000 0.37114 -0.61209 0.00000 -0.24418
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82 13D 0 0.00000 0.22662 -1.92187 0.00000 0.20177
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83 13D+1 -0.06491 0.00000 0.00000 0.01384 0.00000
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84 13D-1 0.14383 0.00000 0.00000 0.00094 0.00000
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85 13D+2 0.00000 -0.27498 3.03912 0.00000 1.08246
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86 13D-2 0.00000 0.12027 -0.78859 0.00000 -0.15445
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87 14D 0 0.00000 -0.00631 0.25386 0.00000 -0.06227
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88 14D+1 0.02562 0.00000 0.00000 -0.00301 0.00000
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89 14D-1 -0.03405 0.00000 0.00000 0.00318 0.00000
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90 14D+2 0.00000 -0.00216 -0.33370 0.00000 -0.21289
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91 14D-2 0.00000 -0.01891 0.11090 0.00000 0.03329
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92 15F 0 -0.09391 0.00000 0.00000 -0.05437 0.00000
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93 15F+1 0.00000 0.02938 -0.85669 0.00000 -0.18858
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94 15F-1 0.00000 -0.04019 -0.01821 0.00000 0.32243
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95 15F+2 -0.14041 0.00000 0.00000 0.07287 0.00000
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96 15F-2 -0.06790 0.00000 0.00000 -0.04309 0.00000
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97 15F+3 0.00000 -0.25845 1.19397 0.00000 0.32596
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98 15F-3 0.00000 0.17785 -0.58857 0.00000 0.21672
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99 16F 0 -0.01840 0.00000 0.00000 0.00684 0.00000
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100 16F+1 0.00000 0.08899 -0.70381 0.00000 -0.06626
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101 16F-1 0.00000 0.00230 0.09935 0.00000 0.10908
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102 16F+2 -0.02488 0.00000 0.00000 -0.01159 0.00000
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103 16F-2 -0.00455 0.00000 0.00000 0.00466 0.00000
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|
104 16F+3 0.00000 -0.13153 0.81358 0.00000 0.05882
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105 16F-3 0.00000 0.02069 -0.30760 0.00000 0.07177
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106 17G 0 0.00000 -0.00116 0.32855 0.00000 -0.01064
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107 17G+1 0.02336 0.00000 0.00000 -0.01391 0.00000
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108 17G-1 -0.04019 0.00000 0.00000 -0.02266 0.00000
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|
109 17G+2 0.00000 0.06019 -0.43478 0.00000 -0.14243
|
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110 17G-2 0.00000 -0.03252 0.13064 0.00000 -0.01482
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111 17G+3 0.03672 0.00000 0.00000 0.02830 0.00000
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112 17G-3 -0.04524 0.00000 0.00000 0.02801 0.00000
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113 17G+4 0.00000 -0.11256 0.60678 0.00000 0.03797
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114 17G-4 0.00000 -0.03528 -0.26300 0.00000 -0.02753
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|
115 3 H 1S 0.00000 -0.13594 1.53342 0.00000 0.17781
|
|
116 2S 0.00000 0.23783 -3.22949 0.00000 -0.49039
|
|
117 3S 0.00000 1.20980 -9.02795 0.00000 -1.66523
|
|
118 4S 0.00000 -0.00856 -0.28679 0.00000 -0.14399
|
|
119 5PX 0.00000 0.17781 -1.41893 0.00000 -0.11272
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120 5PY 0.00000 -0.03280 0.16503 0.00000 -0.01676
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|
121 5PZ -0.00429 0.00000 0.00000 0.02432 0.00000
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122 6PX 0.00000 -0.47589 4.24220 0.00000 0.48130
|
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123 6PY 0.00000 0.05670 -0.51547 0.00000 -0.04441
|
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124 6PZ 0.00965 0.00000 0.00000 -0.05381 0.00000
|
|
125 7PX 0.00000 -0.60064 3.67706 0.00000 0.64125
|
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126 7PY 0.00000 0.02006 -0.46470 0.00000 0.04356
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127 7PZ 0.00884 0.00000 0.00000 -0.03304 0.00000
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128 8D 0 0.00000 0.02720 0.19332 0.00000 0.05547
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129 8D+1 -0.00351 0.00000 0.00000 -0.00561 0.00000
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130 8D-1 -0.00485 0.00000 0.00000 -0.02914 0.00000
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131 8D+2 0.00000 0.03404 -0.32964 0.00000 -0.00257
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132 8D-2 0.00000 0.03441 0.09514 0.00000 0.07387
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|
133 9D 0 0.00000 -0.16813 0.88122 0.00000 0.03523
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134 9D+1 -0.00451 0.00000 0.00000 0.03627 0.00000
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135 9D-1 0.01642 0.00000 0.00000 0.02132 0.00000
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136 9D+2 0.00000 0.22406 -1.49105 0.00000 -0.23471
|
|
137 9D-2 0.00000 -0.13452 0.38046 0.00000 -0.05842
|
|
138 10F 0 0.00023 0.00000 0.00000 -0.00469 0.00000
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|
139 10F+1 0.00000 0.04934 -0.30425 0.00000 -0.00843
|
|
140 10F-1 0.00000 -0.03005 0.04194 0.00000 -0.00640
|
|
141 10F+2 0.00375 0.00000 0.00000 -0.01022 0.00000
|
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142 10F-2 -0.00522 0.00000 0.00000 0.00627 0.00000
|
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143 10F+3 0.00000 -0.04344 0.39235 0.00000 0.06741
|
|
144 10F-3 0.00000 0.05795 -0.16045 0.00000 -0.02184
|
|
145 4 H 1S 0.00000 0.14633 0.02452 0.00000 0.84261
|
|
146 2S 0.00000 -1.01925 0.33172 0.00000 -4.14433
|
|
147 3S 0.00000 0.59092 -0.63908 0.00000 -4.22501
|
|
148 4S 0.00000 0.00917 0.00456 0.00000 -0.18727
|
|
149 5PX 0.00000 -0.03663 0.24243 0.00000 -0.09345
|
|
150 5PY 0.00000 0.49157 0.05090 0.00000 -0.03529
|
|
151 5PZ 0.45734 0.00000 0.00000 -0.33818 0.00000
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|
152 6PX 0.00000 -0.56600 -0.19920 0.00000 -2.11979
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153 6PY 0.00000 -1.64950 -0.28603 0.00000 0.74527
|
|
154 6PZ -1.52273 0.00000 0.00000 1.52639 0.00000
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|
155 7PX 0.00000 0.34373 -0.36002 0.00000 -1.38593
|
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156 7PY 0.00000 -0.29974 -0.03946 0.00000 0.32777
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157 7PZ -0.55159 0.00000 0.00000 0.31104 0.00000
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158 8D 0 0.00000 -0.08866 -0.09074 0.00000 0.39443
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159 8D+1 -0.48032 0.00000 0.00000 0.67307 0.00000
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160 8D-1 0.09769 0.00000 0.00000 -0.02849 0.00000
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161 8D+2 0.00000 -0.40677 0.07624 0.00000 -0.51554
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162 8D-2 0.00000 -0.53848 -0.11748 0.00000 0.32917
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163 9D 0 0.00000 -0.02078 0.11797 0.00000 0.05129
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164 9D+1 -0.87295 0.00000 0.00000 0.62192 0.00000
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|
165 9D-1 0.15925 0.00000 0.00000 -0.35046 0.00000
|
|
166 9D+2 0.00000 -0.21241 -0.27213 0.00000 -0.06008
|
|
167 9D-2 0.00000 -0.86987 -0.07957 0.00000 0.05647
|
|
168 10F 0 0.34389 0.00000 0.00000 -0.34396 0.00000
|
|
169 10F+1 0.00000 -0.04463 0.02193 0.00000 0.05790
|
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170 10F-1 0.00000 0.30633 0.02393 0.00000 -0.07091
|
|
171 10F+2 -0.44932 0.00000 0.00000 0.38015 0.00000
|
|
172 10F-2 0.18916 0.00000 0.00000 -0.21073 0.00000
|
|
173 10F+3 0.00000 -0.34951 -0.09314 0.00000 -0.04713
|
|
174 10F-3 0.00000 -0.53288 -0.05105 0.00000 0.02618
|
|
175 5 H 1S -0.08016 0.04933 -0.02447 -0.01997 0.83532
|
|
176 2S 0.74109 0.47280 0.15326 -0.03122 -4.25766
|
|
177 3S -0.85602 -1.49521 -0.16247 0.00477 -4.39773
|
|
178 4S -0.01212 -0.08623 -0.12557 -0.00958 -0.23290
|
|
179 5PX -0.19770 0.22857 -0.03174 -0.29720 0.05748
|
|
180 5PY -0.46041 -0.29520 -0.01045 -0.03250 -0.03306
|
|
181 5PZ 0.07359 -0.41093 -0.03736 0.23847 0.12965
|
|
182 6PX 0.31986 -1.10643 -0.05366 1.38091 0.93829
|
|
183 6PY 1.49813 0.85380 0.03749 0.15934 1.01238
|
|
184 6PZ -0.74155 0.69477 -0.03488 -0.88049 1.74236
|
|
185 7PX 0.40807 -0.14222 -0.00282 0.25932 0.67818
|
|
186 7PY 0.33505 0.34761 0.07836 0.04063 0.48547
|
|
187 7PZ 0.20160 0.80489 0.01446 -0.20049 1.15492
|
|
188 8D 0 0.40836 -0.09212 0.02725 0.50615 -0.36188
|
|
189 8D+1 0.03612 0.31212 0.08648 -0.36954 -0.45279
|
|
190 8D-1 -0.35683 -0.22038 -0.00894 -0.00891 -0.39089
|
|
191 8D+2 0.26367 0.32749 0.06123 -0.27936 0.01253
|
|
192 8D-2 -0.23008 0.02235 -0.00888 -0.11768 -0.20394
|
|
193 9D 0 0.46444 -0.59557 -0.00745 0.55200 0.01520
|
|
194 9D+1 -0.10699 0.29102 -0.00360 -0.30946 -0.03209
|
|
195 9D-1 -0.62465 -0.57344 -0.06312 0.16523 -0.08641
|
|
196 9D+2 0.04569 0.40750 -0.02272 -0.20742 0.00518
|
|
197 9D-2 -0.45216 -0.08718 0.02811 -0.37228 -0.03128
|
|
198 10F 0 -0.41735 0.28026 -0.00079 -0.45354 -0.00263
|
|
199 10F+1 -0.10611 -0.07867 -0.02525 0.02889 0.04290
|
|
200 10F-1 0.21328 0.33317 0.03980 -0.17625 0.04339
|
|
201 10F+2 -0.18609 -0.37632 -0.02162 0.24747 -0.00811
|
|
202 10F-2 0.43668 0.12103 0.00635 0.17666 0.07185
|
|
203 10F+3 -0.11595 -0.14943 0.00319 0.03254 0.00196
|
|
204 10F-3 0.01207 -0.13144 -0.00796 0.14237 -0.03423
|
|
205 6 H 1S 0.08016 0.04933 -0.02447 0.01997 0.83532
|
|
206 2S -0.74109 0.47280 0.15326 0.03122 -4.25766
|
|
207 3S 0.85602 -1.49521 -0.16247 -0.00477 -4.39773
|
|
208 4S 0.01212 -0.08623 -0.12557 0.00958 -0.23290
|
|
209 5PX 0.19770 0.22857 -0.03174 0.29720 0.05748
|
|
210 5PY 0.46041 -0.29520 -0.01045 0.03250 -0.03306
|
|
211 5PZ 0.07359 0.41093 0.03736 0.23847 -0.12965
|
|
212 6PX -0.31986 -1.10643 -0.05366 -1.38091 0.93829
|
|
213 6PY -1.49813 0.85380 0.03749 -0.15934 1.01238
|
|
214 6PZ -0.74155 -0.69477 0.03488 -0.88049 -1.74236
|
|
215 7PX -0.40807 -0.14222 -0.00282 -0.25932 0.67818
|
|
216 7PY -0.33505 0.34761 0.07836 -0.04063 0.48547
|
|
217 7PZ 0.20160 -0.80489 -0.01446 -0.20049 -1.15492
|
|
218 8D 0 -0.40836 -0.09212 0.02725 -0.50615 -0.36188
|
|
219 8D+1 0.03612 -0.31212 -0.08648 -0.36954 0.45279
|
|
220 8D-1 -0.35683 0.22038 0.00894 -0.00891 0.39089
|
|
221 8D+2 -0.26367 0.32749 0.06123 0.27936 0.01253
|
|
222 8D-2 0.23008 0.02235 -0.00888 0.11768 -0.20394
|
|
223 9D 0 -0.46444 -0.59557 -0.00745 -0.55200 0.01520
|
|
224 9D+1 -0.10699 -0.29102 0.00360 -0.30946 0.03209
|
|
225 9D-1 -0.62465 0.57344 0.06312 0.16523 0.08641
|
|
226 9D+2 -0.04569 0.40750 -0.02272 0.20742 0.00518
|
|
227 9D-2 0.45216 -0.08718 0.02811 0.37228 -0.03128
|
|
228 10F 0 -0.41735 -0.28026 0.00079 -0.45354 0.00263
|
|
229 10F+1 0.10611 -0.07867 -0.02525 -0.02889 0.04290
|
|
230 10F-1 -0.21328 0.33317 0.03980 0.17625 0.04339
|
|
231 10F+2 -0.18609 0.37632 0.02162 0.24747 0.00811
|
|
232 10F-2 0.43668 -0.12103 -0.00635 0.17666 -0.07185
|
|
233 10F+3 0.11595 -0.14943 0.00319 -0.03254 0.00196
|
|
234 10F-3 -0.01207 -0.13144 -0.00796 -0.14237 -0.03423
|
|
231 232 233 234
|
|
V V V V
|
|
Eigenvalues -- 12.77909 12.78554 19.80307 26.81778
|
|
1 1 C 1S 0.00000 -0.00122 0.09796 2.35160
|
|
2 2S 0.00000 -0.00159 0.12499 3.90934
|
|
3 3S 0.00000 -0.05091 -0.48634 6.17407
|
|
4 4S 0.00000 0.13240 1.25495 -1.33038
|
|
5 5S 0.00000 0.03406 0.80516 0.43159
|
|
6 6PX 0.00000 -1.17895 -0.00787 0.01343
|
|
7 6PY 0.00000 -0.08000 -0.00501 -0.15447
|
|
8 6PZ -1.19270 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 4.52766 0.08289 -0.08469
|
|
10 7PY 0.00000 0.30677 0.39474 0.96132
|
|
11 7PZ 4.58466 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 6.85631 0.40816 -0.05424
|
|
13 8PY 0.00000 0.39525 -3.97432 2.01198
|
|
14 8PZ 6.96003 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.79585 0.09459 0.01996
|
|
16 9PY 0.00000 0.01031 -0.74547 0.31629
|
|
17 9PZ 0.84050 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.17424 0.06784 0.06063
|
|
19 10D+1 0.18839 0.00000 0.00000 0.00000
|
|
20 10D-1 0.20305 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.11963 0.10020 0.07849
|
|
22 10D-2 0.00000 0.16086 -0.00309 0.01617
|
|
23 11D 0 0.00000 3.32111 -0.07663 0.41979
|
|
24 11D+1 3.55362 0.00000 0.00000 0.00000
|
|
25 11D-1 2.60197 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -2.17166 -0.30338 0.77727
|
|
27 11D-2 0.00000 2.13501 0.10186 0.06043
|
|
28 12D 0 0.00000 1.32104 -0.50404 0.16869
|
|
29 12D+1 1.46664 0.00000 0.00000 0.00000
|
|
30 12D-1 0.98084 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.89209 -0.84706 0.43095
|
|
32 12D-2 0.00000 0.82354 0.07311 0.01878
|
|
33 13F 0 0.22605 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.03981 0.05707 0.51594
|
|
35 13F-1 0.00000 0.67864 0.06871 0.25549
|
|
36 13F+2 0.12380 0.00000 0.00000 0.00000
|
|
37 13F-2 0.85071 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.38530 -0.00848 -0.18472
|
|
39 13F-3 0.00000 -0.45747 0.06015 0.24408
|
|
40 14F 0 0.19101 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.03027 0.20575 -0.32441
|
|
42 14F-1 0.00000 0.89016 -0.02992 -0.45467
|
|
43 14F+2 0.07373 0.00000 0.00000 0.00000
|
|
44 14F-2 1.07471 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.40033 -0.03805 0.13804
|
|
46 14F-3 0.00000 -0.59087 -0.05528 -0.42896
|
|
47 15G 0 0.00000 -0.19678 0.04295 -0.03359
|
|
48 15G+1 0.25971 0.00000 0.00000 0.00000
|
|
49 15G-1 0.29463 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.16394 0.04633 -0.05439
|
|
51 15G-2 0.00000 0.14179 -0.04186 0.02968
|
|
52 15G+3 -0.14588 0.00000 0.00000 0.00000
|
|
53 15G-3 0.19582 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.10388 0.05942 -0.05956
|
|
55 15G-4 0.00000 0.30684 0.03195 -0.02004
|
|
56 2 S 1S 0.00000 -0.00100 0.68834 -0.05190
|
|
57 2S 0.00000 -0.00953 4.32561 -0.28875
|
|
58 3S 0.00000 -0.00884 7.13426 -0.56225
|
|
59 4S 0.00000 0.03223 7.96250 -1.34366
|
|
60 5S 0.00000 -0.04290 -7.01283 1.56389
|
|
61 6S 0.00000 0.01222 -2.50704 1.23006
|
|
62 7PX 0.00000 -0.00339 -0.15154 0.01105
|
|
63 7PY 0.00000 0.00507 -0.05659 -0.02506
|
|
64 7PZ 0.00185 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 -0.00952 -0.31630 0.02511
|
|
66 8PY 0.00000 0.01433 -0.11538 -0.07687
|
|
67 8PZ 0.00436 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.02121 1.25924 -0.06536
|
|
69 9PY 0.00000 -0.02643 0.80652 -0.19994
|
|
70 9PZ -0.01502 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.01550 -2.47343 0.02013
|
|
72 10PY 0.00000 -0.02431 -3.14699 2.07053
|
|
73 10PZ 0.00581 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 -0.02691 -0.10566 -0.00055
|
|
75 11PY 0.00000 -0.02089 -0.34134 0.34327
|
|
76 11PZ -0.07604 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00000 0.00269 1.21017 -0.41306
|
|
78 12D+1 0.00830 0.00000 0.00000 0.00000
|
|
79 12D-1 -0.02281 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00000 -0.00541 0.18352 -0.74104
|
|
81 12D-2 0.00000 0.01349 0.30643 0.12643
|
|
82 13D 0 0.00000 0.02713 0.44243 -0.32347
|
|
83 13D+1 0.01951 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00532 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00000 0.01298 0.52190 -0.58707
|
|
86 13D-2 0.00000 0.03618 -0.01244 0.01549
|
|
87 14D 0 0.00000 -0.01136 -0.27714 0.09766
|
|
88 14D+1 -0.00938 0.00000 0.00000 0.00000
|
|
89 14D-1 -0.00855 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00660 -0.05747 0.15557
|
|
91 14D-2 0.00000 -0.01438 -0.03993 -0.00286
|
|
92 15F 0 -0.01250 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 -0.00475 0.36189 0.03117
|
|
94 15F-1 0.00000 0.03458 0.42035 -0.31955
|
|
95 15F+2 0.00606 0.00000 0.00000 0.00000
|
|
96 15F-2 0.04216 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 -0.05167 -0.47782 -0.07223
|
|
98 15F-3 0.00000 -0.03330 0.70860 -0.30918
|
|
99 16F 0 0.00076 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 -0.00398 -0.14761 0.00132
|
|
101 16F-1 0.00000 0.00968 0.00137 -0.06063
|
|
102 16F+2 -0.00360 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00590 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 -0.00375 0.18449 0.00258
|
|
105 16F-3 0.00000 0.01211 -0.07728 -0.07896
|
|
106 17G 0 0.00000 -0.02819 -0.10580 0.05555
|
|
107 17G+1 -0.01841 0.00000 0.00000 0.00000
|
|
108 17G-1 -0.01799 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 -0.02082 -0.05748 0.09052
|
|
110 17G-2 0.00000 -0.00866 -0.01641 0.01469
|
|
111 17G+3 -0.03785 0.00000 0.00000 0.00000
|
|
112 17G-3 -0.00947 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 0.01566 -0.18138 0.07471
|
|
114 17G-4 0.00000 -0.03104 0.01014 -0.00469
|
|
115 3 H 1S 0.00000 -0.01311 0.07956 -0.02554
|
|
116 2S 0.00000 0.04938 0.16550 0.10749
|
|
117 3S 0.00000 -0.04149 2.50323 -0.00154
|
|
118 4S 0.00000 -0.05818 0.06048 -0.00589
|
|
119 5PX 0.00000 -0.00073 -0.19047 0.00763
|
|
120 5PY 0.00000 -0.00749 -0.00424 0.00256
|
|
121 5PZ 0.00678 0.00000 0.00000 0.00000
|
|
122 6PX 0.00000 -0.00713 0.22652 -0.04483
|
|
123 6PY 0.00000 0.04075 0.03060 0.02291
|
|
124 6PZ -0.00904 0.00000 0.00000 0.00000
|
|
125 7PX 0.00000 0.04210 -0.92568 -0.00114
|
|
126 7PY 0.00000 -0.03575 0.06912 -0.13928
|
|
127 7PZ -0.01918 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00000 -0.01540 0.00801 -0.01612
|
|
129 8D+1 -0.00259 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00550 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00000 -0.01000 -0.00069 -0.01012
|
|
132 8D-2 0.00000 -0.01926 0.00399 -0.02129
|
|
133 9D 0 0.00000 0.02595 0.16128 0.02281
|
|
134 9D+1 0.00501 0.00000 0.00000 0.00000
|
|
135 9D-1 -0.01781 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00000 0.00099 -0.30430 0.06032
|
|
137 9D-2 0.00000 0.02606 0.05061 0.04057
|
|
138 10F 0 0.00100 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00000 -0.00518 -0.18093 0.00696
|
|
140 10F-1 0.00000 0.01248 0.01600 0.00419
|
|
141 10F+2 0.00368 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00087 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 -0.00928 0.21085 -0.01839
|
|
144 10F-3 0.00000 -0.00211 -0.08166 0.01168
|
|
145 4 H 1S 0.00000 -1.39232 0.03103 0.25169
|
|
146 2S 0.00000 4.76324 -0.11763 -0.19565
|
|
147 3S 0.00000 7.21438 1.28131 -1.38460
|
|
148 4S 0.00000 0.22319 0.17347 -0.11857
|
|
149 5PX 0.00000 -0.52441 -0.02169 0.24079
|
|
150 5PY 0.00000 0.11394 -0.10725 -0.06237
|
|
151 5PZ -0.14138 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 4.17102 0.07772 -0.99848
|
|
153 6PY 0.00000 -1.02690 0.31646 0.25207
|
|
154 6PZ 0.41328 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 2.59344 0.58434 -0.65860
|
|
156 7PY 0.00000 -0.76532 0.02773 0.27407
|
|
157 7PZ 0.11378 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00000 -0.42811 0.00054 0.07317
|
|
159 8D+1 0.02535 0.00000 0.00000 0.00000
|
|
160 8D-1 0.00442 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00000 0.67544 -0.03321 -0.13375
|
|
162 8D-2 0.00000 -0.37822 -0.00261 0.06992
|
|
163 9D 0 0.00000 -0.75177 0.05489 0.42866
|
|
164 9D+1 0.28420 0.00000 0.00000 0.00000
|
|
165 9D-1 -0.00127 0.00000 0.00000 0.00000
|
|
166 9D+2 0.00000 1.11447 0.21574 -0.55438
|
|
167 9D-2 0.00000 -0.61751 0.15292 0.39105
|
|
168 10F 0 -0.05015 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 -0.38490 0.03924 0.24120
|
|
170 10F-1 0.00000 0.07575 -0.00742 -0.03665
|
|
171 10F+2 0.08821 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00701 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00000 0.35379 0.04257 -0.18661
|
|
174 10F-3 0.00000 -0.36099 0.01082 0.23379
|
|
175 5 H 1S 1.20914 0.70973 0.03753 0.24491
|
|
176 2S -4.13764 -2.44813 -0.06403 -0.11307
|
|
177 3S -6.23835 -3.62921 0.50962 -1.38546
|
|
178 4S -0.19658 -0.09450 0.02107 -0.14996
|
|
179 5PX -0.14329 -0.22984 0.00863 -0.10690
|
|
180 5PY -0.13930 -0.09040 -0.09913 -0.08734
|
|
181 5PZ -0.42522 -0.16419 -0.00378 -0.21171
|
|
182 6PX 1.48079 1.29506 -0.01395 0.43295
|
|
183 6PY 1.22133 0.74135 0.28737 0.34059
|
|
184 6PZ 3.19810 1.63498 0.02701 0.84578
|
|
185 7PX 0.95999 0.67451 -0.10883 0.26257
|
|
186 7PY 0.87139 0.50937 0.16436 0.35332
|
|
187 7PZ 1.92651 1.05558 -0.16945 0.59724
|
|
188 8D 0 -0.41496 -0.22406 -0.02784 -0.09144
|
|
189 8D+1 -0.48258 -0.29490 -0.00839 -0.10302
|
|
190 8D-1 -0.38198 -0.22341 0.00216 -0.07862
|
|
191 8D+2 -0.06127 -0.04759 -0.04082 -0.02522
|
|
192 8D-2 -0.20978 -0.12144 0.00529 -0.04427
|
|
193 9D 0 -0.77589 -0.19799 0.08771 -0.40329
|
|
194 9D+1 -0.73868 -0.60423 -0.02946 -0.48835
|
|
195 9D-1 -0.62061 -0.36207 -0.15434 -0.43520
|
|
196 9D+2 -0.01544 -0.15315 0.20766 0.01668
|
|
197 9D-2 -0.31441 -0.22154 -0.09143 -0.23013
|
|
198 10F 0 0.13164 -0.02481 -0.01986 0.05315
|
|
199 10F+1 0.35891 0.22006 0.03225 0.25055
|
|
200 10F-1 0.28838 0.16449 0.00584 0.20526
|
|
201 10F+2 0.04259 0.07482 -0.03041 0.02240
|
|
202 10F-2 0.25959 0.15734 0.02341 0.17930
|
|
203 10F+3 -0.05508 0.00360 -0.03147 -0.04647
|
|
204 10F-3 0.08138 0.05895 -0.01204 0.06569
|
|
205 6 H 1S -1.20914 0.70973 0.03753 0.24491
|
|
206 2S 4.13764 -2.44813 -0.06403 -0.11307
|
|
207 3S 6.23835 -3.62921 0.50962 -1.38546
|
|
208 4S 0.19658 -0.09450 0.02107 -0.14996
|
|
209 5PX 0.14329 -0.22984 0.00863 -0.10690
|
|
210 5PY 0.13930 -0.09040 -0.09913 -0.08734
|
|
211 5PZ -0.42522 0.16419 0.00378 0.21171
|
|
212 6PX -1.48079 1.29506 -0.01395 0.43295
|
|
213 6PY -1.22133 0.74135 0.28737 0.34059
|
|
214 6PZ 3.19810 -1.63498 -0.02701 -0.84578
|
|
215 7PX -0.95999 0.67451 -0.10883 0.26257
|
|
216 7PY -0.87139 0.50937 0.16436 0.35332
|
|
217 7PZ 1.92651 -1.05558 0.16945 -0.59724
|
|
218 8D 0 0.41496 -0.22406 -0.02784 -0.09144
|
|
219 8D+1 -0.48258 0.29490 0.00839 0.10302
|
|
220 8D-1 -0.38198 0.22341 -0.00216 0.07862
|
|
221 8D+2 0.06127 -0.04759 -0.04082 -0.02522
|
|
222 8D-2 0.20978 -0.12144 0.00529 -0.04427
|
|
223 9D 0 0.77589 -0.19799 0.08771 -0.40329
|
|
224 9D+1 -0.73868 0.60423 0.02946 0.48835
|
|
225 9D-1 -0.62061 0.36207 0.15434 0.43520
|
|
226 9D+2 0.01544 -0.15315 0.20766 0.01668
|
|
227 9D-2 0.31441 -0.22154 -0.09143 -0.23013
|
|
228 10F 0 0.13164 0.02481 0.01986 -0.05315
|
|
229 10F+1 -0.35891 0.22006 0.03225 0.25055
|
|
230 10F-1 -0.28838 0.16449 0.00584 0.20526
|
|
231 10F+2 0.04259 -0.07482 0.03041 -0.02240
|
|
232 10F-2 0.25959 -0.15734 -0.02341 -0.17930
|
|
233 10F+3 0.05508 0.00360 -0.03147 -0.04647
|
|
234 10F-3 -0.08138 0.05895 -0.01204 0.06569
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40516
|
|
2 2S -0.27534 0.19834
|
|
3 3S -0.00894 0.02638 0.03722
|
|
4 4S -0.05484 0.08306 0.08309 0.19851
|
|
5 5S -0.01356 0.02122 0.02133 0.05408 0.01695
|
|
6 6PX -0.00003 0.00006 -0.00004 0.00121 0.00221
|
|
7 6PY -0.00134 0.00182 0.00326 -0.00238 -0.00322
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00010 0.00018 -0.00001 0.00253 0.00431
|
|
10 7PY -0.00159 0.00293 0.00647 -0.00443 -0.00616
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00005 0.00017 -0.00009 0.00341 0.00544
|
|
13 8PY -0.00054 0.00095 0.00512 -0.01360 -0.01051
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00035 0.00056 0.00041 0.00267 0.00253
|
|
16 9PY -0.00043 0.00074 0.00225 -0.00387 -0.00399
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00012 0.00020 0.00025 0.00035 0.00013
|
|
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 -0.00018 0.00029 0.00038 0.00043 -0.00003
|
|
22 10D-2 -0.00002 0.00003 0.00004 0.00010 0.00009
|
|
23 11D 0 -0.00003 0.00014 0.00041 -0.00018 -0.00009
|
|
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 0.00002 0.00010 0.00057 -0.00101 -0.00090
|
|
27 11D-2 -0.00009 0.00016 0.00016 0.00047 0.00028
|
|
28 12D 0 0.00007 -0.00018 -0.00001 -0.00121 -0.00034
|
|
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 -0.00014 0.00021 0.00060 -0.00106 -0.00100
|
|
32 12D-2 0.00002 -0.00006 -0.00013 -0.00012 -0.00001
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00011 0.00030 0.00043 0.00090 0.00022
|
|
35 13F-1 -0.00006 0.00018 0.00025 0.00064 0.00019
|
|
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 0.00004 -0.00010 -0.00015 -0.00031 -0.00006
|
|
39 13F-3 -0.00006 0.00018 0.00025 0.00065 0.00018
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00088 0.00135 0.00137 0.00323 0.00085
|
|
42 14F-1 -0.00083 0.00126 0.00119 0.00333 0.00098
|
|
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 -0.00051 -0.00053 -0.00127 -0.00037
|
|
46 14F-3 -0.00086 0.00130 0.00120 0.00345 0.00106
|
|
47 15G 0 -0.00005 0.00007 0.00006 0.00020 0.00006
|
|
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 -0.00005 0.00006 0.00004 0.00021 0.00009
|
|
51 15G-2 -0.00009 0.00019 0.00023 0.00054 0.00014
|
|
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 -0.00008 0.00013 0.00011 0.00039 0.00013
|
|
55 15G-4 0.00003 -0.00006 -0.00008 -0.00016 -0.00002
|
|
56 2 S 1S -0.00024 0.00033 0.00010 0.00077 -0.00160
|
|
57 2S 0.00041 -0.00053 0.00001 -0.00134 0.00323
|
|
58 3S -0.00099 0.00111 -0.00075 0.00286 -0.00984
|
|
59 4S -0.00029 -0.00006 -0.00140 -0.00077 -0.00692
|
|
60 5S -0.00075 0.00071 -0.00235 0.00294 -0.01545
|
|
61 6S 0.00389 -0.00632 -0.00704 -0.01891 -0.01332
|
|
62 7PX 0.00003 -0.00011 -0.00065 0.00017 0.00205
|
|
63 7PY 0.00669 -0.01085 -0.00949 -0.03603 -0.01487
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX -0.00002 0.00005 0.00008 0.00007 0.00007
|
|
66 8PY 0.00010 -0.00017 -0.00026 -0.00018 0.00011
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX -0.00001 0.00016 0.00122 -0.00098 -0.00287
|
|
69 9PY -0.00909 0.01453 0.01177 0.05072 0.02201
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX -0.00122 0.00188 0.00288 0.00350 -0.00124
|
|
72 10PY -0.00900 0.01516 0.01222 0.05749 0.02602
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 8D+2 0.00000
|
|
222 8D-2 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00001
|
|
224 9D+1 0.00000 0.00000 -0.00001 0.00001
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 9D+2 0.00000
|
|
227 9D-2 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234
|
|
231 10F+2 0.00000
|
|
232 10F-2 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40516
|
|
2 2S -0.27534 0.19834
|
|
3 3S -0.00894 0.02638 0.03722
|
|
4 4S -0.05484 0.08306 0.08309 0.19851
|
|
5 5S -0.01356 0.02122 0.02133 0.05408 0.01695
|
|
6 6PX -0.00003 0.00006 -0.00004 0.00121 0.00221
|
|
7 6PY -0.00134 0.00182 0.00326 -0.00238 -0.00322
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.00010 0.00018 -0.00001 0.00253 0.00431
|
|
10 7PY -0.00159 0.00293 0.00647 -0.00443 -0.00616
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00005 0.00017 -0.00009 0.00341 0.00544
|
|
13 8PY -0.00054 0.00095 0.00512 -0.01360 -0.01051
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00035 0.00056 0.00041 0.00267 0.00253
|
|
16 9PY -0.00043 0.00074 0.00225 -0.00387 -0.00399
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00012 0.00020 0.00025 0.00035 0.00013
|
|
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 -0.00018 0.00029 0.00038 0.00043 -0.00003
|
|
22 10D-2 -0.00002 0.00003 0.00004 0.00010 0.00009
|
|
23 11D 0 -0.00003 0.00014 0.00041 -0.00018 -0.00009
|
|
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 0.00002 0.00010 0.00057 -0.00101 -0.00090
|
|
27 11D-2 -0.00009 0.00016 0.00016 0.00047 0.00028
|
|
28 12D 0 0.00007 -0.00018 -0.00001 -0.00121 -0.00034
|
|
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 -0.00014 0.00021 0.00060 -0.00106 -0.00100
|
|
32 12D-2 0.00002 -0.00006 -0.00013 -0.00012 -0.00001
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00011 0.00030 0.00043 0.00090 0.00022
|
|
35 13F-1 -0.00006 0.00018 0.00025 0.00064 0.00019
|
|
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 0.00004 -0.00010 -0.00015 -0.00031 -0.00006
|
|
39 13F-3 -0.00006 0.00018 0.00025 0.00065 0.00018
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00088 0.00135 0.00137 0.00323 0.00085
|
|
42 14F-1 -0.00083 0.00126 0.00119 0.00333 0.00098
|
|
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 -0.00051 -0.00053 -0.00127 -0.00037
|
|
46 14F-3 -0.00086 0.00130 0.00120 0.00345 0.00106
|
|
47 15G 0 -0.00005 0.00007 0.00006 0.00020 0.00006
|
|
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 -0.00005 0.00006 0.00004 0.00021 0.00009
|
|
51 15G-2 -0.00009 0.00019 0.00023 0.00054 0.00014
|
|
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 -0.00008 0.00013 0.00011 0.00039 0.00013
|
|
55 15G-4 0.00003 -0.00006 -0.00008 -0.00016 -0.00002
|
|
56 2 S 1S -0.00024 0.00033 0.00010 0.00077 -0.00160
|
|
57 2S 0.00041 -0.00053 0.00001 -0.00134 0.00323
|
|
58 3S -0.00099 0.00111 -0.00075 0.00286 -0.00984
|
|
59 4S -0.00029 -0.00006 -0.00140 -0.00077 -0.00692
|
|
60 5S -0.00075 0.00071 -0.00235 0.00294 -0.01545
|
|
61 6S 0.00389 -0.00632 -0.00704 -0.01891 -0.01332
|
|
62 7PX 0.00003 -0.00011 -0.00065 0.00017 0.00205
|
|
63 7PY 0.00669 -0.01085 -0.00949 -0.03603 -0.01487
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX -0.00002 0.00005 0.00008 0.00007 0.00007
|
|
66 8PY 0.00010 -0.00017 -0.00026 -0.00018 0.00011
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX -0.00001 0.00016 0.00122 -0.00098 -0.00287
|
|
69 9PY -0.00909 0.01453 0.01177 0.05072 0.02201
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX -0.00122 0.00188 0.00288 0.00350 -0.00124
|
|
72 10PY -0.00900 0.01516 0.01222 0.05749 0.02602
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX -0.00094 0.00152 0.00166 0.00476 0.00143
|
|
75 11PY -0.00193 0.00323 0.00213 0.01473 0.00760
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 0.00068 -0.00119 -0.00120 -0.00395 -0.00148
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D+2 0.00058 -0.00129 -0.00121 -0.00554 -0.00259
|
|
81 12D-2 -0.00002 0.00006 -0.00001 0.00058 0.00046
|
|
82 13D 0 0.00074 -0.00126 -0.00121 -0.00394 -0.00102
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13D+2 0.00147 -0.00255 -0.00225 -0.00888 -0.00396
|
|
86 13D-2 -0.00008 0.00014 0.00008 0.00074 0.00070
|
|
87 14D 0 0.00054 -0.00085 -0.00080 -0.00252 -0.00072
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00121 -0.00190 -0.00156 -0.00621 -0.00278
|
|
91 14D-2 -0.00009 0.00014 0.00008 0.00061 0.00047
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00006 -0.00009 -0.00008 -0.00021 0.00002
|
|
94 15F-1 0.00015 -0.00033 -0.00033 -0.00131 -0.00048
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+3 -0.00014 0.00018 0.00014 0.00038 -0.00001
|
|
98 15F-3 0.00012 -0.00029 -0.00032 -0.00115 -0.00031
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 -0.00002 0.00004 0.00002 0.00018 0.00018
|
|
101 16F-1 0.00025 -0.00042 -0.00037 -0.00137 -0.00052
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00002 -0.00004 -0.00002 -0.00021 -0.00026
|
|
105 16F-3 0.00027 -0.00044 -0.00041 -0.00136 -0.00041
|
|
106 17G 0 -0.00005 0.00009 0.00009 0.00029 0.00007
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 17G+2 -0.00005 0.00009 0.00009 0.00035 0.00014
|
|
110 17G-2 -0.00001 0.00001 0.00001 0.00002 -0.00001
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 -0.00008 0.00014 0.00012 0.00044 0.00011
|
|
114 17G-4 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
115 3 H 1S 0.00036 -0.00057 -0.00030 -0.00251 -0.00250
|
|
116 2S 0.00110 -0.00177 -0.00101 -0.00747 -0.00696
|
|
117 3S 0.00248 -0.00351 -0.00175 -0.01320 -0.01067
|
|
118 4S 0.00066 -0.00098 -0.00022 -0.00481 -0.00354
|
|
119 5PX -0.00002 0.00004 0.00004 0.00019 0.00020
|
|
120 5PY -0.00002 0.00004 0.00003 0.00016 0.00006
|
|
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 6PX -0.00022 0.00033 0.00023 0.00116 0.00093
|
|
123 6PY -0.00017 0.00027 0.00023 0.00094 0.00037
|
|
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 7PX -0.00060 0.00080 0.00053 0.00238 0.00149
|
|
126 7PY -0.00012 0.00022 0.00017 0.00101 0.00045
|
|
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D 0 -0.00001 0.00001 0.00001 0.00005 0.00004
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00002 -0.00003 -0.00002 -0.00011 -0.00008
|
|
132 8D-2 0.00001 -0.00002 -0.00001 -0.00006 -0.00002
|
|
133 9D 0 -0.00001 0.00000 -0.00002 0.00001 0.00006
|
|
134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00011 -0.00014 -0.00010 -0.00041 -0.00024
|
|
137 9D-2 0.00006 -0.00010 -0.00009 -0.00038 -0.00015
|
|
138 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+1 -0.00001 0.00002 0.00002 0.00005 0.00001
|
|
140 10F-1 0.00000 -0.00001 -0.00001 -0.00003 -0.00001
|
|
141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+3 -0.00001 0.00001 0.00001 0.00002 0.00001
|
|
144 10F-3 -0.00001 0.00002 0.00001 0.00006 0.00003
|
|
145 4 H 1S -0.00356 0.00580 0.00652 0.01264 0.00183
|
|
146 2S -0.00843 0.01373 0.01559 0.02935 0.00371
|
|
147 3S -0.00783 0.01372 0.01675 0.02879 0.00165
|
|
148 4S -0.00082 0.00135 0.00203 0.00078 -0.00200
|
|
149 5PX -0.00036 0.00060 0.00068 0.00139 0.00027
|
|
150 5PY 0.00010 -0.00017 -0.00016 -0.00048 -0.00014
|
|
151 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PX -0.00089 0.00143 0.00162 0.00294 0.00035
|
|
153 6PY 0.00022 -0.00036 -0.00033 -0.00111 -0.00028
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX -0.00007 0.00054 0.00103 0.00141 -0.00008
|
|
156 7PY 0.00005 -0.00019 -0.00019 -0.00106 -0.00044
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D 0 0.00003 -0.00007 -0.00008 -0.00018 -0.00003
|
|
159 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D+2 -0.00005 0.00010 0.00013 0.00022 0.00003
|
|
162 8D-2 0.00003 -0.00006 -0.00007 -0.00018 -0.00004
|
|
163 9D 0 0.00012 -0.00017 -0.00018 -0.00034 -0.00004
|
|
164 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D+2 -0.00018 0.00027 0.00029 0.00047 0.00003
|
|
167 9D-2 0.00008 -0.00013 -0.00012 -0.00036 -0.00008
|
|
168 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+1 0.00000 -0.00002 -0.00003 -0.00006 -0.00001
|
|
170 10F-1 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
|
171 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F+3 -0.00001 0.00003 0.00004 0.00004 0.00000
|
|
174 10F-3 0.00000 -0.00001 -0.00003 -0.00007 -0.00001
|
|
175 5 H 1S -0.00364 0.00594 0.00665 0.01360 0.00351
|
|
176 2S -0.00868 0.01413 0.01593 0.03195 0.00823
|
|
177 3S -0.00814 0.01426 0.01732 0.03184 0.00750
|
|
178 4S -0.00056 0.00094 0.00149 0.00033 -0.00052
|
|
179 5PX 0.00017 -0.00028 -0.00032 -0.00065 -0.00014
|
|
180 5PY 0.00014 -0.00022 -0.00022 -0.00062 -0.00021
|
|
181 5PZ 0.00031 -0.00053 -0.00059 -0.00126 -0.00033
|
|
182 6PX 0.00040 -0.00063 -0.00072 -0.00124 -0.00021
|
|
183 6PY 0.00031 -0.00050 -0.00050 -0.00146 -0.00051
|
|
184 6PZ 0.00077 -0.00122 -0.00138 -0.00254 -0.00061
|
|
185 7PX 0.00005 -0.00028 -0.00053 -0.00061 0.00011
|
|
186 7PY -0.00004 -0.00009 -0.00014 -0.00080 -0.00034
|
|
187 7PZ 0.00005 -0.00044 -0.00090 -0.00098 -0.00005
|
|
188 8D 0 -0.00004 0.00007 0.00009 0.00017 0.00004
|
|
189 8D+1 -0.00005 0.00009 0.00011 0.00021 0.00005
|
|
190 8D-1 -0.00004 0.00007 0.00008 0.00021 0.00007
|
|
191 8D+2 -0.00001 0.00001 0.00001 -0.00001 -0.00002
|
|
192 8D-2 -0.00002 0.00004 0.00004 0.00011 0.00003
|
|
193 9D 0 -0.00012 0.00017 0.00019 0.00025 0.00005
|
|
194 9D+1 -0.00014 0.00020 0.00021 0.00033 0.00004
|
|
195 9D-1 -0.00008 0.00012 0.00012 0.00030 0.00009
|
|
196 9D+2 -0.00002 0.00003 0.00005 0.00000 -0.00002
|
|
197 9D-2 -0.00005 0.00007 0.00007 0.00018 0.00004
|
|
198 10F 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
199 10F+1 0.00001 -0.00002 -0.00003 -0.00005 -0.00001
|
|
200 10F-1 0.00000 -0.00001 -0.00002 -0.00005 -0.00002
|
|
201 10F+2 0.00001 -0.00001 -0.00001 0.00001 0.00001
|
|
202 10F-2 -0.00001 0.00000 -0.00001 -0.00003 -0.00001
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
204 10F-3 0.00001 -0.00002 -0.00002 -0.00004 -0.00001
|
|
205 6 H 1S -0.00364 0.00594 0.00665 0.01360 0.00351
|
|
206 2S -0.00868 0.01413 0.01593 0.03195 0.00823
|
|
207 3S -0.00814 0.01426 0.01732 0.03184 0.00750
|
|
208 4S -0.00056 0.00094 0.00149 0.00033 -0.00052
|
|
209 5PX 0.00017 -0.00028 -0.00032 -0.00065 -0.00014
|
|
210 5PY 0.00014 -0.00022 -0.00022 -0.00062 -0.00021
|
|
211 5PZ -0.00031 0.00053 0.00059 0.00126 0.00033
|
|
212 6PX 0.00040 -0.00063 -0.00072 -0.00124 -0.00021
|
|
213 6PY 0.00031 -0.00050 -0.00050 -0.00146 -0.00051
|
|
214 6PZ -0.00077 0.00122 0.00138 0.00254 0.00061
|
|
215 7PX 0.00005 -0.00028 -0.00053 -0.00061 0.00011
|
|
216 7PY -0.00004 -0.00009 -0.00014 -0.00080 -0.00034
|
|
217 7PZ -0.00005 0.00044 0.00090 0.00098 0.00005
|
|
218 8D 0 -0.00004 0.00007 0.00009 0.00017 0.00004
|
|
219 8D+1 0.00005 -0.00009 -0.00011 -0.00021 -0.00005
|
|
220 8D-1 0.00004 -0.00007 -0.00008 -0.00021 -0.00007
|
|
221 8D+2 -0.00001 0.00001 0.00001 -0.00001 -0.00002
|
|
222 8D-2 -0.00002 0.00004 0.00004 0.00011 0.00003
|
|
223 9D 0 -0.00012 0.00017 0.00019 0.00025 0.00005
|
|
224 9D+1 0.00014 -0.00020 -0.00021 -0.00033 -0.00004
|
|
225 9D-1 0.00008 -0.00012 -0.00012 -0.00030 -0.00009
|
|
226 9D+2 -0.00002 0.00003 0.00005 0.00000 -0.00002
|
|
227 9D-2 -0.00005 0.00007 0.00007 0.00018 0.00004
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|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 10F+2 0.00000
|
|
202 10F-2 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
205 6 H 1S 0.00000 0.00002 0.00000 0.00001 0.00534
|
|
206 2S 0.00000 0.00005 -0.00001 0.00003 0.01404
|
|
207 3S 0.00000 0.00007 -0.00002 0.00004 0.01902
|
|
208 4S 0.00000 0.00002 0.00000 0.00001 0.00592
|
|
209 5PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
210 5PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
213 6PY 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00119
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
216 7PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
206 207 208 209 210
|
|
206 2S 0.03700
|
|
207 3S 0.05036 0.06979
|
|
208 4S 0.01588 0.02324 0.00923
|
|
209 5PX -0.00041 -0.00054 -0.00015 0.00001
|
|
210 5PY -0.00033 -0.00041 -0.00010 0.00000 0.00001
|
|
211 5PZ 0.00079 0.00103 0.00029 -0.00001 -0.00001
|
|
212 6PX -0.00173 -0.00240 -0.00076 0.00003 0.00001
|
|
213 6PY -0.00150 -0.00194 -0.00051 0.00001 0.00002
|
|
214 6PZ 0.00314 0.00429 0.00134 -0.00003 -0.00002
|
|
215 7PX -0.00123 -0.00180 -0.00062 0.00003 0.00000
|
|
216 7PY -0.00053 -0.00061 -0.00010 0.00001 0.00001
|
|
217 7PZ 0.00263 0.00376 0.00134 -0.00002 -0.00001
|
|
218 8D 0 0.00017 0.00023 0.00007 0.00000 0.00000
|
|
219 8D+1 -0.00022 -0.00030 -0.00009 0.00000 0.00000
|
|
220 8D-1 -0.00018 -0.00024 -0.00007 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
222 8D-2 0.00010 0.00013 0.00004 0.00000 0.00000
|
|
223 9D 0 0.00048 0.00068 0.00024 0.00000 0.00000
|
|
224 9D+1 -0.00055 -0.00077 -0.00026 0.00001 0.00000
|
|
225 9D-1 -0.00049 -0.00066 -0.00020 0.00000 0.00001
|
|
226 9D+2 0.00014 0.00021 0.00009 0.00000 0.00000
|
|
227 9D-2 0.00024 0.00033 0.00010 0.00000 0.00000
|
|
228 10F 0 0.00003 0.00004 0.00001 0.00000 0.00000
|
|
229 10F+1 -0.00011 -0.00016 -0.00005 0.00000 0.00000
|
|
230 10F-1 -0.00009 -0.00012 -0.00004 0.00000 0.00000
|
|
231 10F+2 0.00002 0.00003 0.00001 0.00000 0.00000
|
|
232 10F-2 0.00007 0.00010 0.00003 0.00000 0.00000
|
|
233 10F+3 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
234 10F-3 -0.00004 -0.00005 -0.00002 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 5PZ 0.00002
|
|
212 6PX -0.00003 0.00011
|
|
213 6PY -0.00003 0.00006 0.00010
|
|
214 6PZ 0.00007 -0.00014 -0.00012 0.00028
|
|
215 7PX -0.00002 0.00011 0.00003 -0.00009 0.00014
|
|
216 7PY -0.00001 0.00002 0.00006 -0.00003 0.00000
|
|
217 7PZ 0.00006 -0.00012 -0.00006 0.00025 -0.00009
|
|
218 8D 0 0.00000 -0.00001 -0.00001 0.00002 0.00000
|
|
219 8D+1 0.00000 0.00001 0.00001 -0.00002 0.00001
|
|
220 8D-1 0.00000 0.00001 0.00001 -0.00001 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 -0.00001 -0.00001 0.00001 0.00000
|
|
223 9D 0 0.00001 -0.00002 -0.00001 0.00005 -0.00001
|
|
224 9D+1 -0.00001 0.00003 0.00002 -0.00005 0.00003
|
|
225 9D-1 -0.00001 0.00002 0.00003 -0.00004 0.00001
|
|
226 9D+2 0.00000 -0.00001 0.00000 0.00001 -0.00002
|
|
227 9D-2 0.00000 -0.00001 -0.00001 0.00002 -0.00001
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 7PY 0.00006
|
|
217 7PZ 0.00001 0.00029
|
|
218 8D 0 0.00000 0.00002 0.00000
|
|
219 8D+1 0.00000 -0.00001 0.00000 0.00000
|
|
220 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
227 9D-2 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 8D+2 0.00000
|
|
222 8D-2 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00001
|
|
224 9D+1 0.00000 0.00000 -0.00001 0.00001
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 9D+2 0.00000
|
|
227 9D-2 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234
|
|
231 10F+2 0.00000
|
|
232 10F-2 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81032
|
|
2 2S 0.45909 0.39667
|
|
3 3S -0.00600 -0.03376 0.07444
|
|
4 4S -0.01971 -0.06315 0.14214 0.39703
|
|
5 5S -0.00244 -0.00849 0.02367 0.09153 0.03391
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
57 2S 0.00000 0.00000 0.00000 -0.00003 0.00030
|
|
58 3S 0.00000 0.00000 0.00000 -0.00014 0.00157
|
|
59 4S 0.00000 0.00000 -0.00005 -0.00013 -0.00271
|
|
60 5S -0.00001 -0.00002 -0.00034 0.00105 -0.01007
|
|
61 6S 0.00018 0.00068 -0.00241 -0.01200 -0.01346
|
|
62 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 7PY 0.00000 0.00000 -0.00001 -0.00069 -0.00041
|
|
64 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 8PY 0.00000 0.00000 0.00000 -0.00002 0.00002
|
|
67 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 9PY -0.00003 -0.00016 0.00124 0.01490 0.00718
|
|
70 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10PY -0.00056 -0.00221 0.00569 0.04377 0.02006
|
|
73 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11PY -0.00021 -0.00079 0.00148 0.01608 0.00953
|
|
76 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D 0 -0.00005 -0.00018 0.00046 0.00180 0.00041
|
|
78 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D+2 -0.00007 -0.00034 0.00080 0.00436 0.00125
|
|
81 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13D 0 -0.00001 -0.00004 0.00016 0.00077 0.00011
|
|
83 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13D+2 -0.00003 -0.00013 0.00052 0.00299 0.00071
|
|
86 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14D 0 0.00000 0.00000 0.00001 0.00013 0.00002
|
|
88 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14D+2 0.00000 0.00000 0.00005 0.00055 0.00013
|
|
91 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 15F-1 -0.00001 -0.00005 0.00012 0.00041 0.00004
|
|
95 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 15F-3 -0.00001 -0.00006 0.00015 0.00047 0.00004
|
|
99 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 16F-1 0.00000 0.00000 0.00003 0.00011 0.00001
|
|
102 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 16F-3 0.00000 0.00000 0.00004 0.00014 0.00001
|
|
106 17G 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 17G+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
110 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 17G+4 0.00000 -0.00001 0.00002 0.00004 0.00000
|
|
114 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 3 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00012
|
|
116 2S 0.00000 0.00000 0.00000 -0.00015 -0.00099
|
|
117 3S 0.00000 0.00002 -0.00006 -0.00158 -0.00379
|
|
118 4S 0.00002 0.00006 -0.00004 -0.00183 -0.00252
|
|
119 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 6PX 0.00000 0.00000 0.00000 -0.00003 -0.00007
|
|
123 6PY 0.00000 0.00000 0.00000 0.00003 0.00004
|
|
124 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 7PX 0.00000 0.00001 -0.00002 -0.00032 -0.00036
|
|
126 7PY 0.00000 0.00000 0.00001 0.00021 0.00016
|
|
127 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
137 9D-2 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
138 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 4 H 1S 0.00000 -0.00002 0.00073 0.00339 0.00051
|
|
146 2S -0.00027 -0.00120 0.00611 0.01974 0.00260
|
|
147 3S -0.00089 -0.00350 0.01221 0.03212 0.00208
|
|
148 4S -0.00009 -0.00032 0.00142 0.00091 -0.00321
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202 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 10F+2 0.00000
|
|
202 10F-2 0.00000 0.00000
|
|
203 10F+3 0.00000 0.00000 0.00000
|
|
204 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
205 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.01068
|
|
206 2S 0.00000 0.00000 0.00000 0.00000 0.02000
|
|
207 3S 0.00000 0.00000 0.00000 0.00000 0.01460
|
|
208 4S 0.00000 0.00000 0.00000 0.00000 0.00223
|
|
209 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 2S 0.07401
|
|
207 3S 0.08027 0.13958
|
|
208 4S 0.01489 0.03806 0.01845
|
|
209 5PX 0.00000 0.00000 0.00000 0.00002
|
|
210 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
211 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
213 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
214 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
216 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
217 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 5PZ 0.00004
|
|
212 6PX 0.00000 0.00022
|
|
213 6PY 0.00000 0.00000 0.00020
|
|
214 6PZ 0.00010 0.00000 0.00000 0.00056
|
|
215 7PX 0.00000 0.00016 0.00000 0.00000 0.00028
|
|
216 7PY 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
217 7PZ 0.00004 0.00000 0.00000 0.00036 0.00000
|
|
218 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 7PY 0.00011
|
|
217 7PZ 0.00000 0.00058
|
|
218 8D 0 0.00000 0.00000 0.00000
|
|
219 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
220 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 8D+2 0.00000
|
|
222 8D-2 0.00000 0.00000
|
|
223 9D 0 0.00000 0.00000 0.00002
|
|
224 9D+1 0.00000 0.00000 0.00000 0.00002
|
|
225 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
226 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 9D+2 0.00001
|
|
227 9D-2 0.00000 0.00001
|
|
228 10F 0 0.00000 0.00000 0.00000
|
|
229 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234
|
|
231 10F+2 0.00000
|
|
232 10F-2 0.00000 0.00000
|
|
233 10F+3 0.00000 0.00000 0.00000
|
|
234 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23622 0.61811 0.61811 0.00000
|
|
2 2S 0.72937 0.36468 0.36468 0.00000
|
|
3 3S 0.27839 0.13920 0.13920 0.00000
|
|
4 4S 0.81038 0.40519 0.40519 0.00000
|
|
5 5S 0.17893 0.08946 0.08946 0.00000
|
|
6 6PX 0.09445 0.04723 0.04723 0.00000
|
|
7 6PY 0.07316 0.03658 0.03658 0.00000
|
|
8 6PZ 0.09504 0.04752 0.04752 0.00000
|
|
9 7PX 0.33168 0.16584 0.16584 0.00000
|
|
10 7PY 0.26611 0.13305 0.13305 0.00000
|
|
11 7PZ 0.33302 0.16651 0.16651 0.00000
|
|
12 8PX 0.48107 0.24054 0.24054 0.00000
|
|
13 8PY 0.43403 0.21701 0.21701 0.00000
|
|
14 8PZ 0.48252 0.24126 0.24126 0.00000
|
|
15 9PX 0.12572 0.06286 0.06286 0.00000
|
|
16 9PY 0.08729 0.04364 0.04364 0.00000
|
|
17 9PZ 0.10732 0.05366 0.05366 0.00000
|
|
18 10D 0 0.00085 0.00042 0.00042 0.00000
|
|
19 10D+1 0.00075 0.00037 0.00037 0.00000
|
|
20 10D-1 0.00075 0.00037 0.00037 0.00000
|
|
21 10D+2 0.00087 0.00044 0.00044 0.00000
|
|
22 10D-2 0.00040 0.00020 0.00020 0.00000
|
|
23 11D 0 0.00723 0.00361 0.00361 0.00000
|
|
24 11D+1 0.00513 0.00256 0.00256 0.00000
|
|
25 11D-1 0.00725 0.00363 0.00363 0.00000
|
|
26 11D+2 0.01079 0.00540 0.00540 0.00000
|
|
27 11D-2 0.00331 0.00165 0.00165 0.00000
|
|
28 12D 0 0.00973 0.00486 0.00486 0.00000
|
|
29 12D+1 0.00796 0.00398 0.00398 0.00000
|
|
30 12D-1 0.01668 0.00834 0.00834 0.00000
|
|
31 12D+2 0.01445 0.00722 0.00722 0.00000
|
|
32 12D-2 0.00644 0.00322 0.00322 0.00000
|
|
33 13F 0 0.00003 0.00002 0.00002 0.00000
|
|
34 13F+1 0.00023 0.00012 0.00012 0.00000
|
|
35 13F-1 0.00014 0.00007 0.00007 0.00000
|
|
36 13F+2 0.00004 0.00002 0.00002 0.00000
|
|
37 13F-2 0.00009 0.00004 0.00004 0.00000
|
|
38 13F+3 0.00008 0.00004 0.00004 0.00000
|
|
39 13F-3 0.00013 0.00007 0.00007 0.00000
|
|
40 14F 0 0.00059 0.00029 0.00029 0.00000
|
|
41 14F+1 0.00157 0.00079 0.00079 0.00000
|
|
42 14F-1 0.00133 0.00067 0.00067 0.00000
|
|
43 14F+2 0.00123 0.00061 0.00061 0.00000
|
|
44 14F-2 -0.00003 -0.00001 -0.00001 0.00000
|
|
45 14F+3 0.00061 0.00031 0.00031 0.00000
|
|
46 14F-3 0.00187 0.00094 0.00094 0.00000
|
|
47 15G 0 0.00006 0.00003 0.00003 0.00000
|
|
48 15G+1 0.00006 0.00003 0.00003 0.00000
|
|
49 15G-1 0.00010 0.00005 0.00005 0.00000
|
|
50 15G+2 0.00008 0.00004 0.00004 0.00000
|
|
51 15G-2 0.00011 0.00006 0.00006 0.00000
|
|
52 15G+3 0.00001 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00006 0.00003 0.00003 0.00000
|
|
54 15G+4 0.00010 0.00005 0.00005 0.00000
|
|
55 15G-4 0.00011 0.00005 0.00005 0.00000
|
|
56 2 S 1S 1.99915 0.99957 0.99957 0.00000
|
|
57 2S 0.92770 0.46385 0.46385 0.00000
|
|
58 3S 1.00658 0.50329 0.50329 0.00000
|
|
59 4S 0.35520 0.17760 0.17760 0.00000
|
|
60 5S 1.05680 0.52840 0.52840 0.00000
|
|
61 6S 0.44910 0.22455 0.22455 0.00000
|
|
62 7PX 1.96113 0.98057 0.98057 0.00000
|
|
63 7PY 1.95987 0.97993 0.97993 0.00000
|
|
64 7PZ 1.97310 0.98655 0.98655 0.00000
|
|
65 8PX 0.05327 0.02664 0.02664 0.00000
|
|
66 8PY 0.05270 0.02635 0.02635 0.00000
|
|
67 8PZ 0.05807 0.02903 0.02903 0.00000
|
|
68 9PX 0.37783 0.18891 0.18891 0.00000
|
|
69 9PY 0.35795 0.17898 0.17898 0.00000
|
|
70 9PZ 0.53559 0.26779 0.26779 0.00000
|
|
71 10PX 0.57860 0.28930 0.28930 0.00000
|
|
72 10PY 0.56553 0.28277 0.28277 0.00000
|
|
73 10PZ 0.94202 0.47101 0.47101 0.00000
|
|
74 11PX 0.16237 0.08119 0.08119 0.00000
|
|
75 11PY 0.12488 0.06244 0.06244 0.00000
|
|
76 11PZ 0.44964 0.22482 0.22482 0.00000
|
|
77 12D 0 0.01067 0.00534 0.00534 0.00000
|
|
78 12D+1 0.00027 0.00013 0.00013 0.00000
|
|
79 12D-1 0.00529 0.00264 0.00264 0.00000
|
|
80 12D+2 0.01874 0.00937 0.00937 0.00000
|
|
81 12D-2 0.00787 0.00393 0.00393 0.00000
|
|
82 13D 0 0.00850 0.00425 0.00425 0.00000
|
|
83 13D+1 0.00013 0.00007 0.00007 0.00000
|
|
84 13D-1 0.00365 0.00182 0.00182 0.00000
|
|
85 13D+2 0.02943 0.01471 0.01471 0.00000
|
|
86 13D-2 0.00486 0.00243 0.00243 0.00000
|
|
87 14D 0 0.00277 0.00139 0.00139 0.00000
|
|
88 14D+1 0.00007 0.00003 0.00003 0.00000
|
|
89 14D-1 0.00057 0.00029 0.00029 0.00000
|
|
90 14D+2 0.01032 0.00516 0.00516 0.00000
|
|
91 14D-2 0.00107 0.00053 0.00053 0.00000
|
|
92 15F 0 0.00068 0.00034 0.00034 0.00000
|
|
93 15F+1 0.00120 0.00060 0.00060 0.00000
|
|
94 15F-1 0.00116 0.00058 0.00058 0.00000
|
|
95 15F+2 0.00091 0.00046 0.00046 0.00000
|
|
96 15F-2 0.00007 0.00004 0.00004 0.00000
|
|
97 15F+3 0.00209 0.00104 0.00104 0.00000
|
|
98 15F-3 0.00148 0.00074 0.00074 0.00000
|
|
99 16F 0 0.00017 0.00009 0.00009 0.00000
|
|
100 16F+1 0.00064 0.00032 0.00032 0.00000
|
|
101 16F-1 0.00058 0.00029 0.00029 0.00000
|
|
102 16F+2 0.00021 0.00010 0.00010 0.00000
|
|
103 16F-2 0.00001 0.00001 0.00001 0.00000
|
|
104 16F+3 0.00109 0.00054 0.00054 0.00000
|
|
105 16F-3 0.00069 0.00034 0.00034 0.00000
|
|
106 17G 0 0.00013 0.00006 0.00006 0.00000
|
|
107 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
108 17G-1 0.00013 0.00007 0.00007 0.00000
|
|
109 17G+2 0.00017 0.00008 0.00008 0.00000
|
|
110 17G-2 0.00004 0.00002 0.00002 0.00000
|
|
111 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
112 17G-3 0.00009 0.00004 0.00004 0.00000
|
|
113 17G+4 0.00030 0.00015 0.00015 0.00000
|
|
114 17G-4 0.00026 0.00013 0.00013 0.00000
|
|
115 3 H 1S 0.05983 0.02991 0.02991 0.00000
|
|
116 2S 0.28248 0.14124 0.14124 0.00000
|
|
117 3S 0.48788 0.24394 0.24394 0.00000
|
|
118 4S 0.08282 0.04141 0.04141 0.00000
|
|
119 5PX 0.00112 0.00056 0.00056 0.00000
|
|
120 5PY 0.00012 0.00006 0.00006 0.00000
|
|
121 5PZ 0.00033 0.00017 0.00017 0.00000
|
|
122 6PX 0.01060 0.00530 0.00530 0.00000
|
|
123 6PY 0.00180 0.00090 0.00090 0.00000
|
|
124 6PZ 0.00300 0.00150 0.00150 0.00000
|
|
125 7PX 0.01269 0.00634 0.00634 0.00000
|
|
126 7PY 0.00593 0.00296 0.00296 0.00000
|
|
127 7PZ 0.01759 0.00879 0.00879 0.00000
|
|
128 8D 0 0.00005 0.00003 0.00003 0.00000
|
|
129 8D+1 0.00008 0.00004 0.00004 0.00000
|
|
130 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
131 8D+2 0.00015 0.00008 0.00008 0.00000
|
|
132 8D-2 0.00004 0.00002 0.00002 0.00000
|
|
133 9D 0 0.00027 0.00013 0.00013 0.00000
|
|
134 9D+1 0.00173 0.00086 0.00086 0.00000
|
|
135 9D-1 0.00004 0.00002 0.00002 0.00000
|
|
136 9D+2 0.00080 0.00040 0.00040 0.00000
|
|
137 9D-2 0.00090 0.00045 0.00045 0.00000
|
|
138 10F 0 0.00003 0.00001 0.00001 0.00000
|
|
139 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
140 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
141 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
142 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
143 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
144 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
145 4 H 1S 0.06832 0.03416 0.03416 0.00000
|
|
146 2S 0.30725 0.15363 0.15363 0.00000
|
|
147 3S 0.43226 0.21613 0.21613 0.00000
|
|
148 4S 0.06381 0.03191 0.03191 0.00000
|
|
149 5PX 0.00139 0.00069 0.00069 0.00000
|
|
150 5PY 0.00031 0.00015 0.00015 0.00000
|
|
151 5PZ 0.00025 0.00012 0.00012 0.00000
|
|
152 6PX 0.00960 0.00480 0.00480 0.00000
|
|
153 6PY 0.00296 0.00148 0.00148 0.00000
|
|
154 6PZ 0.00181 0.00091 0.00091 0.00000
|
|
155 7PX 0.00414 0.00207 0.00207 0.00000
|
|
156 7PY 0.00585 0.00293 0.00293 0.00000
|
|
157 7PZ 0.00858 0.00429 0.00429 0.00000
|
|
158 8D 0 0.00007 0.00003 0.00003 0.00000
|
|
159 8D+1 0.00008 0.00004 0.00004 0.00000
|
|
160 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
161 8D+2 0.00017 0.00008 0.00008 0.00000
|
|
162 8D-2 0.00011 0.00006 0.00006 0.00000
|
|
163 9D 0 0.00019 0.00010 0.00010 0.00000
|
|
164 9D+1 0.00088 0.00044 0.00044 0.00000
|
|
165 9D-1 0.00013 0.00006 0.00006 0.00000
|
|
166 9D+2 0.00073 0.00037 0.00037 0.00000
|
|
167 9D-2 0.00104 0.00052 0.00052 0.00000
|
|
168 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
169 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
170 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
171 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
172 10F-2 0.00001 0.00000 0.00000 0.00000
|
|
173 10F+3 0.00006 0.00003 0.00003 0.00000
|
|
174 10F-3 0.00007 0.00004 0.00004 0.00000
|
|
175 5 H 1S 0.06859 0.03430 0.03430 0.00000
|
|
176 2S 0.30917 0.15458 0.15458 0.00000
|
|
177 3S 0.42546 0.21273 0.21273 0.00000
|
|
178 4S 0.06297 0.03149 0.03149 0.00000
|
|
179 5PX 0.00047 0.00023 0.00023 0.00000
|
|
180 5PY 0.00037 0.00018 0.00018 0.00000
|
|
181 5PZ 0.00110 0.00055 0.00055 0.00000
|
|
182 6PX 0.00361 0.00180 0.00180 0.00000
|
|
183 6PY 0.00343 0.00171 0.00171 0.00000
|
|
184 6PZ 0.00750 0.00375 0.00375 0.00000
|
|
185 7PX 0.00771 0.00385 0.00385 0.00000
|
|
186 7PY 0.00546 0.00273 0.00273 0.00000
|
|
187 7PZ 0.00567 0.00283 0.00283 0.00000
|
|
188 8D 0 0.00012 0.00006 0.00006 0.00000
|
|
189 8D+1 0.00013 0.00007 0.00007 0.00000
|
|
190 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
191 8D+2 0.00004 0.00002 0.00002 0.00000
|
|
192 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
193 9D 0 0.00091 0.00046 0.00046 0.00000
|
|
194 9D+1 0.00067 0.00033 0.00033 0.00000
|
|
195 9D-1 0.00060 0.00030 0.00030 0.00000
|
|
196 9D+2 0.00048 0.00024 0.00024 0.00000
|
|
197 9D-2 0.00029 0.00014 0.00014 0.00000
|
|
198 10F 0 0.00005 0.00002 0.00002 0.00000
|
|
199 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
200 10F-1 0.00004 0.00002 0.00002 0.00000
|
|
201 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
202 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
203 10F+3 0.00001 0.00001 0.00001 0.00000
|
|
204 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
205 6 H 1S 0.06859 0.03430 0.03430 0.00000
|
|
206 2S 0.30917 0.15458 0.15458 0.00000
|
|
207 3S 0.42546 0.21273 0.21273 0.00000
|
|
208 4S 0.06297 0.03149 0.03149 0.00000
|
|
209 5PX 0.00047 0.00023 0.00023 0.00000
|
|
210 5PY 0.00037 0.00018 0.00018 0.00000
|
|
211 5PZ 0.00110 0.00055 0.00055 0.00000
|
|
212 6PX 0.00361 0.00180 0.00180 0.00000
|
|
213 6PY 0.00343 0.00171 0.00171 0.00000
|
|
214 6PZ 0.00750 0.00375 0.00375 0.00000
|
|
215 7PX 0.00771 0.00385 0.00385 0.00000
|
|
216 7PY 0.00546 0.00273 0.00273 0.00000
|
|
217 7PZ 0.00567 0.00283 0.00283 0.00000
|
|
218 8D 0 0.00012 0.00006 0.00006 0.00000
|
|
219 8D+1 0.00013 0.00007 0.00007 0.00000
|
|
220 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
221 8D+2 0.00004 0.00002 0.00002 0.00000
|
|
222 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
223 9D 0 0.00091 0.00046 0.00046 0.00000
|
|
224 9D+1 0.00067 0.00033 0.00033 0.00000
|
|
225 9D-1 0.00060 0.00030 0.00030 0.00000
|
|
226 9D+2 0.00048 0.00024 0.00024 0.00000
|
|
227 9D-2 0.00029 0.00014 0.00014 0.00000
|
|
228 10F 0 0.00005 0.00002 0.00002 0.00000
|
|
229 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
230 10F-1 0.00004 0.00002 0.00002 0.00000
|
|
231 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
232 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
233 10F+3 0.00001 0.00001 0.00001 0.00000
|
|
234 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.744499 0.312086 -0.038995 0.400445 0.413934 0.413934
|
|
2 S 0.312086 15.509085 0.365100 -0.032697 -0.045100 -0.045100
|
|
3 H -0.038995 0.365100 0.649192 0.004680 -0.004805 -0.004805
|
|
4 H 0.400445 -0.032697 0.004680 0.582409 -0.022338 -0.022338
|
|
5 H 0.413934 -0.045100 -0.004805 -0.022338 0.586635 -0.023228
|
|
6 H 0.413934 -0.045100 -0.004805 -0.022338 -0.023228 0.586635
|
|
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 S 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 -0.245903 0.000000
|
|
2 S -0.063375 0.000000
|
|
3 H 0.029633 0.000000
|
|
4 H 0.089839 0.000000
|
|
5 H 0.094903 0.000000
|
|
6 H 0.094903 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 0.033742 0.000000
|
|
2 S -0.033742 0.000000
|
|
Electronic spatial extent (au): <R**2>= 145.8498
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.7636 Y= 1.4833 Z= 0.0000 Tot= 1.6683
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.3164 YY= -20.5336 ZZ= -22.7586
|
|
XY= -1.3036 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.5531 YY= 0.3359 ZZ= -1.8890
|
|
XY= -1.3036 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.9067 YYY= 0.0386 ZZZ= 0.0000 XYY= 1.4475
|
|
XXY= -0.0256 XXZ= 0.0000 XZZ= 0.9122 YZZ= 2.8326
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -34.6284 YYYY= -136.4016 ZZZZ= -36.8296 XXXY= -0.8602
|
|
XXXZ= 0.0000 YYYX= 0.5769 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -27.8101 XXZZ= -12.7559 YYZZ= -29.2969
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6184
|
|
N-N= 5.604592445669D+01 E-N=-1.152279412113D+03 KE= 4.376698475016D+02
|
|
Symmetry A' KE= 3.970621789843D+02
|
|
Symmetry A" KE= 4.060766851730D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -91.951372 121.178193
|
|
2 O -11.258913 16.024882
|
|
3 O -8.953343 18.707685
|
|
4 O -6.634950 17.573960
|
|
5 O -6.634016 17.590413
|
|
6 O -6.633072 17.618896
|
|
7 O -1.033273 1.632564
|
|
8 O -0.866091 1.734796
|
|
9 O -0.606182 1.075562
|
|
10 O -0.591198 0.982880
|
|
11 O -0.526493 1.338086
|
|
12 O -0.458429 1.674947
|
|
13 O -0.357413 1.702058
|
|
14 V 0.102345 0.431176
|
|
15 V 0.135223 0.598994
|
|
16 V 0.177381 0.347537
|
|
17 V 0.177527 0.346908
|
|
18 V 0.186573 0.751977
|
|
19 V 0.269497 0.471027
|
|
20 V 0.281450 0.480876
|
|
21 V 0.294952 0.466070
|
|
22 V 0.301425 0.667911
|
|
23 V 0.335867 0.809778
|
|
24 V 0.338463 1.327083
|
|
25 V 0.395586 1.034499
|
|
26 V 0.417846 0.839583
|
|
27 V 0.441923 1.034649
|
|
28 V 0.456959 0.872623
|
|
29 V 0.476322 1.122189
|
|
30 V 0.509914 1.339190
|
|
31 V 0.519430 1.056573
|
|
32 V 0.535586 1.048307
|
|
33 V 0.643274 0.933870
|
|
34 V 0.686098 1.096021
|
|
35 V 0.746427 1.001642
|
|
36 V 0.758535 1.032849
|
|
37 V 0.778252 1.387314
|
|
38 V 0.783988 0.942152
|
|
39 V 0.843224 1.060805
|
|
40 V 0.861338 1.142102
|
|
41 V 0.865850 1.044109
|
|
42 V 0.869908 1.326664
|
|
43 V 0.898221 1.667248
|
|
44 V 0.967347 1.239933
|
|
45 V 0.972840 1.233110
|
|
46 V 0.976584 1.337507
|
|
47 V 1.061010 1.663701
|
|
48 V 1.097467 1.401745
|
|
49 V 1.123664 1.439861
|
|
50 V 1.127462 1.556205
|
|
51 V 1.147297 1.634231
|
|
52 V 1.160869 1.868833
|
|
53 V 1.294222 2.121111
|
|
54 V 1.304160 1.940618
|
|
55 V 1.346657 1.784852
|
|
56 V 1.350513 1.989785
|
|
57 V 1.379645 2.330835
|
|
58 V 1.395246 2.532467
|
|
59 V 1.424827 2.141970
|
|
60 V 1.447307 2.261549
|
|
61 V 1.471680 2.402738
|
|
62 V 1.478334 2.001756
|
|
63 V 1.529266 2.681459
|
|
64 V 1.531181 2.051139
|
|
65 V 1.574719 2.181265
|
|
66 V 1.599914 2.275901
|
|
67 V 1.699597 2.280494
|
|
68 V 1.786782 3.345947
|
|
69 V 1.808933 2.741757
|
|
70 V 1.847539 2.843944
|
|
71 V 1.918016 2.894012
|
|
72 V 1.989423 2.629594
|
|
73 V 1.998185 2.835453
|
|
74 V 2.018066 2.292040
|
|
75 V 2.024457 2.871737
|
|
76 V 2.089634 2.555178
|
|
77 V 2.119379 2.670371
|
|
78 V 2.183402 2.723737
|
|
79 V 2.193087 2.660555
|
|
80 V 2.245394 2.996293
|
|
81 V 2.252178 2.516217
|
|
82 V 2.311243 2.760895
|
|
83 V 2.330814 2.587878
|
|
84 V 2.360252 4.602856
|
|
85 V 2.426128 2.733489
|
|
86 V 2.458688 2.863839
|
|
87 V 2.465330 2.835676
|
|
88 V 2.476035 3.003499
|
|
89 V 2.500181 2.856338
|
|
90 V 2.501063 3.443724
|
|
91 V 2.606885 3.256634
|
|
92 V 2.638464 2.991495
|
|
93 V 2.660029 3.030924
|
|
94 V 2.676498 3.003135
|
|
95 V 2.695624 3.324098
|
|
96 V 2.728380 3.175966
|
|
97 V 2.767568 3.505918
|
|
98 V 2.848063 3.618005
|
|
99 V 2.866420 3.148848
|
|
100 V 2.937345 3.418282
|
|
101 V 2.942439 3.348458
|
|
102 V 2.979724 3.447134
|
|
103 V 3.007002 3.524133
|
|
104 V 3.029819 4.091093
|
|
105 V 3.087064 4.023416
|
|
106 V 3.092399 3.292391
|
|
107 V 3.241779 4.042727
|
|
108 V 3.281909 3.708933
|
|
109 V 3.295277 3.732902
|
|
110 V 3.304790 3.690924
|
|
111 V 3.354589 4.354390
|
|
112 V 3.399975 4.498751
|
|
113 V 3.428788 4.819422
|
|
114 V 3.471464 4.543667
|
|
115 V 3.479846 4.283500
|
|
116 V 3.502369 4.336725
|
|
117 V 3.504171 4.878213
|
|
118 V 3.532222 4.528610
|
|
119 V 3.589407 4.270985
|
|
120 V 3.628143 4.517879
|
|
121 V 3.691741 4.544876
|
|
122 V 3.711909 4.787614
|
|
123 V 3.736873 4.647538
|
|
124 V 3.764846 4.692668
|
|
125 V 3.802943 4.992657
|
|
126 V 3.845646 4.607593
|
|
127 V 3.864404 5.092495
|
|
128 V 3.874691 4.768646
|
|
129 V 3.945521 4.904416
|
|
130 V 3.991938 4.600208
|
|
131 V 4.007129 5.368328
|
|
132 V 4.041906 5.052968
|
|
133 V 4.150863 5.010843
|
|
134 V 4.163637 4.918707
|
|
135 V 4.175527 5.363542
|
|
136 V 4.252085 5.296584
|
|
137 V 4.265462 5.331798
|
|
138 V 4.388191 5.205714
|
|
139 V 4.497565 5.350321
|
|
140 V 4.563481 6.199809
|
|
141 V 4.631712 6.591192
|
|
142 V 5.556508 7.422582
|
|
143 V 5.599731 6.246290
|
|
144 V 5.667968 8.925886
|
|
145 V 5.699684 8.349744
|
|
146 V 5.710575 6.379545
|
|
147 V 5.788953 6.892124
|
|
148 V 5.801583 6.971628
|
|
149 V 5.863867 7.518628
|
|
150 V 6.066250 7.318176
|
|
151 V 6.106235 6.671135
|
|
152 V 6.130457 6.756320
|
|
153 V 6.134539 7.373984
|
|
154 V 6.200483 7.292739
|
|
155 V 6.220124 6.496633
|
|
156 V 6.223698 7.293199
|
|
157 V 6.262718 7.886905
|
|
158 V 6.387249 6.965482
|
|
159 V 6.427746 7.375008
|
|
160 V 6.438781 7.443548
|
|
161 V 6.446233 6.971783
|
|
162 V 6.455801 7.449924
|
|
163 V 6.462182 7.770219
|
|
164 V 6.506371 7.653830
|
|
165 V 6.510643 7.462259
|
|
166 V 6.530124 7.485952
|
|
167 V 6.623669 7.395815
|
|
168 V 6.686366 7.327498
|
|
169 V 6.687664 7.333213
|
|
170 V 6.701410 7.745457
|
|
171 V 6.784009 8.238927
|
|
172 V 6.956065 8.424236
|
|
173 V 7.013727 8.156864
|
|
174 V 7.020099 8.424684
|
|
175 V 7.047267 8.562414
|
|
176 V 7.168288 9.110843
|
|
177 V 7.174135 9.108743
|
|
178 V 7.235705 8.031561
|
|
179 V 7.239798 8.986673
|
|
180 V 7.342261 8.281498
|
|
181 V 7.372808 7.761996
|
|
182 V 7.589680 9.101340
|
|
183 V 7.621688 8.451604
|
|
184 V 7.630317 8.316895
|
|
185 V 7.728730 8.371616
|
|
186 V 7.745082 8.363658
|
|
187 V 7.884341 9.069199
|
|
188 V 7.950255 8.646053
|
|
189 V 7.960669 8.651398
|
|
190 V 7.988128 8.637948
|
|
191 V 8.021399 9.433057
|
|
192 V 8.086048 8.858446
|
|
193 V 8.124646 8.827375
|
|
194 V 8.149349 9.266579
|
|
195 V 8.265456 8.882882
|
|
196 V 8.273164 8.850671
|
|
197 V 8.295728 9.055205
|
|
198 V 8.334140 8.886217
|
|
199 V 8.367164 9.018071
|
|
200 V 8.401006 9.193151
|
|
201 V 8.568001 9.428284
|
|
202 V 8.640710 9.355027
|
|
203 V 8.667409 9.382040
|
|
204 V 8.692916 9.518488
|
|
205 V 8.703264 9.285441
|
|
206 V 8.721478 9.343100
|
|
207 V 8.745936 9.300112
|
|
208 V 8.847867 10.023550
|
|
209 V 8.876236 9.450615
|
|
210 V 8.942401 10.461361
|
|
211 V 8.968696 10.498641
|
|
212 V 8.997515 9.645527
|
|
213 V 9.088312 9.963120
|
|
214 V 9.186466 9.807701
|
|
215 V 9.215669 9.810166
|
|
216 V 9.224262 9.867729
|
|
217 V 9.411932 10.303183
|
|
218 V 9.432840 10.220007
|
|
219 V 9.494981 10.263741
|
|
220 V 10.164294 11.090939
|
|
221 V 10.172176 11.075568
|
|
222 V 10.205258 11.497816
|
|
223 V 10.355337 11.577109
|
|
224 V 10.376813 11.606456
|
|
225 V 10.567425 12.479986
|
|
226 V 10.623522 11.615862
|
|
227 V 10.631111 11.646920
|
|
228 V 10.714421 12.883491
|
|
229 V 10.898618 11.796971
|
|
230 V 11.418043 14.045198
|
|
231 V 12.779091 15.763506
|
|
232 V 12.785544 15.758852
|
|
233 V 19.803073 31.882762
|
|
234 V 26.817780 58.091244
|
|
Total kinetic energy from orbitals= 4.376698475016D+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 S(33) 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 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 06:52:32 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\C1H4S1\LOOS\01-Apr-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
|
|
0,1\C\S,1,1.82939003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.
|
|
02325623,3,180.,0\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.214
|
|
15843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09
|
|
RevD.01\State=1-A'\HF=-437.7636025\MP2=-438.2410465\MP3=-438.2702304\P
|
|
UHF=-437.7636025\PMP2-0=-438.2410465\MP4SDQ=-438.2709082\CCSD=-438.270
|
|
3344\CCSD(T)=-438.2895885\RMSD=5.741e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
|
|
|
|
|
|
ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.
|
|
Job cpu time: 0 days 2 hours 43 minutes 46.2 seconds.
|
|
File lengths (MBytes): RWF= 5689 Int= 0 D2E= 0 Chk= 5 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 06:52:32 2019.
|